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 2ce9_1_D DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVXXX XXMQPVPFPP 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 0.000 175.961 176.300 -0.565 0.000 2.045 434 D CA 0.000 53.822 54.000 -0.297 0.000 0.868 434 D CB 0.000 40.700 40.800 -0.166 0.000 0.688 435 Y N 1.161 121.126 120.300 -0.559 0.000 2.509 435 Y HA 0.767 5.316 4.550 -0.002 0.000 0.341 435 Y C -0.217 175.150 175.900 -0.890 0.000 1.038 435 Y CA -0.850 56.955 58.100 -0.493 0.000 1.089 435 Y CB 1.601 39.911 38.460 -0.250 0.000 1.241 435 Y HN 0.168 nan 8.280 nan 0.000 0.468 436 F N 0.307 120.250 119.950 -0.012 0.000 2.599 436 F HA 0.575 5.100 4.527 -0.002 0.000 0.311 436 F C -0.636 175.115 175.800 -0.082 0.000 1.076 436 F CA -0.946 56.952 58.000 -0.171 0.000 0.937 436 F CB 2.288 41.009 39.000 -0.465 0.000 1.282 436 F HN 0.282 nan 8.300 nan 0.000 0.460 437 Q N 0.392 120.243 119.800 0.086 0.000 2.359 437 Q HA 0.536 4.875 4.340 -0.002 0.000 0.274 437 Q C -0.160 175.865 176.000 0.041 0.000 1.074 437 Q CA -1.051 54.781 55.803 0.048 0.000 0.810 437 Q CB 2.661 31.407 28.738 0.013 0.000 1.342 437 Q HN 0.905 nan 8.270 nan 0.000 0.427 438 G N 0.563 109.381 108.800 0.030 0.000 2.614 438 G HA2 0.450 4.409 3.960 -0.002 0.000 0.239 438 G HA3 0.450 4.409 3.960 -0.002 0.000 0.239 438 G C -0.819 174.090 174.900 0.015 0.000 1.240 438 G CA 0.090 45.202 45.100 0.019 0.000 0.842 438 G HN 0.570 nan 8.290 nan 0.000 0.584 439 A N 1.478 124.305 122.820 0.012 0.000 2.497 439 A HA 0.543 4.862 4.320 -0.002 0.000 0.280 439 A C -0.346 177.242 177.584 0.007 0.000 1.065 439 A CA -0.618 51.425 52.037 0.009 0.000 0.781 439 A CB 1.465 20.472 19.000 0.010 0.000 1.289 439 A HN 0.865 nan 8.150 nan 0.000 0.415 440 M N 2.809 122.414 119.600 0.009 0.000 2.245 440 M HA 0.566 5.045 4.480 -0.002 0.000 0.344 440 M C 0.556 176.865 176.300 0.015 0.000 1.170 440 M CA 0.678 55.986 55.300 0.014 0.000 1.135 440 M CB 0.563 33.174 32.600 0.019 0.000 1.574 440 M HN 0.882 nan 8.290 nan 0.000 0.452 441 G N 1.850 110.663 108.800 0.021 0.000 3.211 441 G HA2 0.849 4.808 3.960 -0.002 0.000 0.262 441 G HA3 0.849 4.808 3.960 -0.002 0.000 0.262 441 G C -1.699 173.230 174.900 0.048 0.000 1.352 441 G CA -0.229 44.885 45.100 0.024 0.000 1.004 441 G HN 1.111 nan 8.290 nan 0.000 0.559 442 S N -1.397 114.335 115.700 0.053 0.000 2.552 442 S HA 0.740 5.209 4.470 -0.002 0.000 0.272 442 S C -1.349 173.303 174.600 0.087 0.000 1.150 442 S CA -0.940 57.309 58.200 0.083 0.000 0.849 442 S CB 2.320 65.552 63.200 0.053 0.000 1.113 442 S HN 0.685 nan 8.310 nan 0.000 0.458 443 K N 0.476 120.963 120.400 0.146 0.000 2.482 443 K HA 0.659 4.978 4.320 -0.002 0.000 0.257 443 K C -3.050 173.644 176.600 0.156 0.000 0.969 443 K CA -2.105 54.276 56.287 0.156 0.000 0.842 443 K CB 1.266 33.898 32.500 0.221 0.000 1.359 443 K HN 0.437 nan 8.250 nan 0.000 0.441 444 P HA -0.036 nan 4.420 nan 0.000 0.264 444 P C -0.992 176.402 177.300 0.156 0.000 1.183 444 P CA 0.012 63.179 63.100 0.112 0.000 0.763 444 P CB 0.345 32.112 31.700 0.113 0.000 0.807 445 A N 3.302 126.129 122.820 0.011 0.000 2.584 445 A HA 0.040 4.359 4.320 -0.002 0.000 0.239 445 A C 0.299 177.857 177.584 -0.044 0.000 1.043 445 A CA 0.510 52.416 52.037 -0.220 0.000 0.756 445 A CB -0.749 18.017 19.000 -0.391 0.000 0.963 445 A HN 0.771 nan 8.150 nan 0.000 0.511 446 Y N 0.372 120.653 120.300 -0.031 0.000 2.476 446 Y HA 0.477 5.026 4.550 -0.002 0.000 0.261 446 Y C 0.638 176.704 175.900 0.276 0.000 1.077 446 Y CA -0.048 58.206 58.100 0.256 0.000 1.240 446 Y CB -0.245 38.368 38.460 0.254 0.000 1.317 446 Y HN 0.528 nan 8.280 nan 0.000 0.540 447 S N 1.027 116.519 115.700 -0.346 0.000 2.456 447 S HA 0.697 5.166 4.470 -0.002 0.000 0.316 447 S C -1.484 172.908 174.600 -0.346 0.000 1.089 447 S CA -0.395 57.751 58.200 -0.089 0.000 1.101 447 S CB 0.034 63.254 63.200 0.033 0.000 0.995 447 S HN 0.199 nan 8.310 nan 0.000 0.468 448 F N 2.957 123.038 119.950 0.219 0.000 2.529 448 F HA 0.364 4.890 4.527 -0.002 0.000 0.320 448 F C 0.317 176.292 175.800 0.292 0.000 1.118 448 F CA -0.905 57.226 58.000 0.218 0.000 0.915 448 F CB 1.638 40.758 39.000 0.200 0.000 1.161 448 F HN 0.659 nan 8.300 nan 0.000 0.445 449 H N 2.436 121.690 119.070 0.307 0.000 2.690 449 H HA 0.612 5.167 4.556 -0.002 0.000 0.314 449 H C -0.699 174.660 175.328 0.052 0.000 1.069 449 H CA -0.435 55.641 56.048 0.047 0.000 1.436 449 H CB 0.868 30.627 29.762 -0.004 0.000 1.462 449 H HN 0.443 nan 8.280 nan 0.000 0.511 457 Q N 3.891 123.823 119.800 0.219 0.000 2.316 457 Q HA 0.626 4.965 4.340 -0.002 0.000 0.264 457 Q C -2.531 173.604 176.000 0.226 0.000 0.987 457 Q CA -1.443 54.475 55.803 0.192 0.000 0.852 457 Q CB 2.138 30.919 28.738 0.072 0.000 1.287 457 Q HN 0.173 nan 8.270 nan 0.000 0.448 458 P HA -0.048 nan 4.420 nan 0.000 0.265 458 P C -0.886 176.280 177.300 -0.223 0.000 1.193 458 P CA -0.072 62.847 63.100 -0.302 0.000 0.765 458 P CB 0.494 31.971 31.700 -0.372 0.000 0.823 459 V N 6.101 125.851 119.914 -0.273 0.000 2.521 459 V HA 0.128 4.247 4.120 -0.002 0.000 0.286 459 V C -1.548 174.289 176.094 -0.429 0.000 1.034 459 V CA -0.988 61.212 62.300 -0.166 0.000 1.045 459 V CB 0.086 31.941 31.823 0.054 0.000 0.974 459 V HN 0.594 nan 8.190 nan 0.000 0.480 460 P HA 0.292 nan 4.420 nan 0.000 0.284 460 P C -0.671 176.491 177.300 -0.230 0.000 1.343 460 P CA -0.439 62.486 63.100 -0.291 0.000 0.826 460 P CB 0.289 31.898 31.700 -0.153 0.000 0.956 461 F N 5.330 125.125 119.950 -0.258 0.000 2.563 461 F HA 0.225 4.752 4.527 -0.001 0.000 0.363 461 F C -1.011 174.630 175.800 -0.265 0.000 1.123 461 F CA -1.941 55.848 58.000 -0.353 0.000 1.307 461 F CB -0.990 37.885 39.000 -0.209 0.000 1.115 461 F HN 0.304 nan 8.300 nan 0.000 0.592 462 P HA 0.344 nan 4.420 nan 0.000 0.284 462 P C -2.304 175.007 177.300 0.018 0.000 1.292 462 P CA -1.561 61.513 63.100 -0.042 0.000 0.800 462 P CB 0.302 31.969 31.700 -0.055 0.000 1.188 463 P HA -0.104 nan 4.420 nan 0.000 0.220 463 P C 0.488 177.812 177.300 0.039 0.000 1.148 463 P CA 1.409 64.528 63.100 0.032 0.000 0.803 463 P CB -0.160 31.556 31.700 0.026 0.000 0.782 464 D N -1.479 118.951 120.400 0.050 0.000 2.427 464 D HA 0.181 4.821 4.640 -0.002 0.000 0.224 464 D C 1.370 177.711 176.300 0.069 0.000 1.157 464 D CA -0.235 53.797 54.000 0.054 0.000 0.828 464 D CB -0.546 40.290 40.800 0.060 0.000 0.974 464 D HN 0.010 nan 8.370 nan 0.000 0.498 465 A N 0.512 123.377 122.820 0.075 0.000 1.940 465 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 465 A C 2.025 179.581 177.584 -0.047 0.000 1.176 465 A CA 1.033 53.111 52.037 0.068 0.000 0.631 465 A CB -0.336 18.641 19.000 -0.039 0.000 0.814 465 A HN 0.373 nan 8.150 nan 0.000 0.446 466 L N -1.492 119.709 121.223 -0.036 0.000 2.966 466 L HA 0.359 4.698 4.340 -0.002 0.000 0.262 466 L C -0.704 176.137 176.870 -0.048 0.000 1.165 466 L CA -0.200 54.601 54.840 -0.066 0.000 0.978 466 L CB 0.795 42.828 42.059 -0.043 0.000 1.337 466 L HN 0.146 nan 8.230 nan 0.000 0.563 467 I N 0.035 120.594 120.570 -0.019 0.000 2.722 467 I HA 0.738 4.908 4.170 -0.002 0.000 0.295 467 I C 0.049 176.172 176.117 0.010 0.000 1.161 467 I CA -0.412 60.885 61.300 -0.005 0.000 1.032 467 I CB 1.593 39.598 38.000 0.007 0.000 1.244 467 I HN 0.043 nan 8.210 nan 0.000 0.421 468 G N 5.911 114.722 108.800 0.018 0.000 2.352 468 G HA2 0.247 4.206 3.960 -0.002 0.000 0.302 468 G HA3 0.247 4.206 3.960 -0.002 0.000 0.302 468 G C -3.392 171.534 174.900 0.042 0.000 1.370 468 G CA -0.852 44.267 45.100 0.032 0.000 0.918 468 G HN 0.283 nan 8.290 nan 0.000 0.610 469 P HA 0.345 nan 4.420 nan 0.000 0.261 469 P C 1.060 178.376 177.300 0.028 0.000 1.183 469 P CA 2.134 65.249 63.100 0.025 0.000 0.761 469 P CB 0.716 32.426 31.700 0.017 0.000 0.785 470 G N 3.109 111.899 108.800 -0.018 0.000 2.153 470 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.252 470 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.252 470 G C 0.129 175.153 174.900 0.207 0.000 0.994 470 G CA -0.497 44.574 45.100 -0.047 0.000 0.698 470 G HN 0.462 nan 8.290 nan 0.000 0.521 471 I N 1.215 121.870 120.570 0.142 0.000 2.315 471 I HA 0.310 4.479 4.170 -0.002 0.000 0.291 471 I C -1.845 174.227 176.117 -0.074 0.000 1.006 471 I CA -3.276 57.998 61.300 -0.042 0.000 1.265 471 I CB 0.775 38.742 38.000 -0.055 0.000 1.387 471 I HN -0.163 nan 8.210 nan 0.000 0.475 472 P HA 0.186 nan 4.420 nan 0.000 0.267 472 P C 0.491 177.606 177.300 -0.308 0.000 1.200 472 P CA 0.012 62.744 63.100 -0.612 0.000 0.772 472 P CB 0.742 31.939 31.700 -0.838 0.000 0.855 473 R N 0.733 121.083 120.500 -0.249 0.000 2.254 473 R HA 0.154 4.493 4.340 -0.002 0.000 0.193 473 R C 0.231 176.474 176.300 -0.095 0.000 0.929 473 R CA 0.303 56.334 56.100 -0.115 0.000 1.038 473 R CB 0.077 30.354 30.300 -0.038 0.000 1.009 473 R HN 0.628 nan 8.270 nan 0.000 0.512 474 H N -0.988 117.850 119.070 -0.388 0.000 3.121 474 H HA 0.414 4.969 4.556 -0.002 0.000 0.337 474 H C -1.984 172.876 175.328 -0.781 0.000 1.198 474 H CA -0.552 55.164 56.048 -0.553 0.000 1.274 474 H CB 1.490 30.942 29.762 -0.517 0.000 1.954 474 H HN 0.075 nan 8.280 nan 0.000 0.531 475 A N 5.140 127.033 122.820 -1.544 0.000 2.256 475 A HA 0.517 4.836 4.320 -0.002 0.000 0.317 475 A C -0.438 176.557 177.584 -0.982 0.000 1.318 475 A CA -0.732 50.565 52.037 -1.233 0.000 0.894 475 A CB 0.452 18.428 19.000 -1.707 0.000 1.165 475 A HN 0.669 nan 8.150 nan 0.000 0.525 476 R N 3.004 123.186 120.500 -0.529 0.000 2.265 476 R HA 0.261 4.600 4.340 -0.002 0.000 0.319 476 R C -0.685 175.524 176.300 -0.151 0.000 1.006 476 R CA -0.337 55.577 56.100 -0.311 0.000 0.880 476 R CB 0.641 30.850 30.300 -0.152 0.000 1.077 476 R HN 0.856 nan 8.270 nan 0.000 0.454 477 Q N 4.824 124.489 119.800 -0.225 0.000 2.281 477 Q HA 0.090 4.429 4.340 -0.002 0.000 0.267 477 Q C 0.977 176.872 176.000 -0.175 0.000 1.053 477 Q CA 0.118 55.693 55.803 -0.381 0.000 0.905 477 Q CB 0.879 29.364 28.738 -0.421 0.000 1.195 477 Q HN 0.700 nan 8.270 nan 0.000 0.398 478 I N -0.821 119.665 120.570 -0.140 0.000 4.032 478 I HA 0.224 4.393 4.170 -0.002 0.000 0.313 478 I C -0.283 175.835 176.117 0.002 0.000 1.272 478 I CA -0.070 61.224 61.300 -0.010 0.000 1.307 478 I CB 0.597 38.630 38.000 0.055 0.000 1.155 478 I HN 0.302 nan 8.210 nan 0.000 0.431 479 N N 0.085 118.726 118.700 -0.098 0.000 2.277 479 N HA 0.488 5.227 4.740 -0.002 0.000 0.286 479 N C -1.294 174.106 175.510 -0.183 0.000 1.140 479 N CA -0.496 52.494 53.050 -0.101 0.000 0.799 479 N CB 2.314 40.736 38.487 -0.109 0.000 1.596 479 N HN -0.083 nan 8.380 nan 0.000 0.473 480 T N 1.554 116.006 114.554 -0.169 0.000 2.779 480 T HA 0.420 4.769 4.350 -0.002 0.000 0.280 480 T C -0.540 173.980 174.700 -0.300 0.000 0.987 480 T CA -0.491 61.483 62.100 -0.212 0.000 0.966 480 T CB 0.397 69.177 68.868 -0.147 0.000 0.933 480 T HN 0.177 nan 8.240 nan 0.000 0.442 481 L N 4.307 125.246 121.223 -0.474 0.000 2.272 481 L HA 0.415 4.754 4.340 -0.002 0.000 0.284 481 L C 0.311 176.822 176.870 -0.599 0.000 1.045 481 L CA -0.623 53.635 54.840 -0.971 0.000 0.842 481 L CB 0.192 41.313 42.059 -1.564 0.000 1.224 481 L HN 0.634 nan 8.230 nan 0.000 0.430 482 N N 1.397 119.933 118.700 -0.273 0.000 3.050 482 N HA 0.006 4.745 4.740 -0.002 0.000 0.289 482 N C 1.037 176.698 175.510 0.251 0.000 1.209 482 N CA -0.142 52.926 53.050 0.030 0.000 1.154 482 N CB 0.190 38.719 38.487 0.070 0.000 1.444 482 N HN 0.505 nan 8.380 nan 0.000 0.529 483 H N 1.439 120.602 119.070 0.156 0.000 2.319 483 H HA -0.078 4.477 4.556 -0.002 0.000 0.299 483 H C 1.749 177.166 175.328 0.148 0.000 1.092 483 H CA 2.195 58.415 56.048 0.287 0.000 1.302 483 H CB 0.207 30.091 29.762 0.203 0.000 1.373 483 H HN 0.597 nan 8.280 nan 0.000 0.497 484 G N -1.025 107.947 108.800 0.288 0.000 2.179 484 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.220 484 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.220 484 G C -0.277 174.713 174.900 0.149 0.000 0.990 484 G CA 0.285 45.489 45.100 0.173 0.000 0.646 484 G HN 0.431 nan 8.290 nan 0.000 0.517 485 E N -0.451 119.848 120.200 0.166 0.000 2.367 485 E HA 0.551 4.900 4.350 -0.002 0.000 0.273 485 E C 0.147 176.706 176.600 -0.069 0.000 0.903 485 E CA -0.807 55.598 56.400 0.008 0.000 0.764 485 E CB 2.251 31.910 29.700 -0.068 0.000 1.252 485 E HN 0.188 nan 8.360 nan 0.000 0.446 486 V N 1.629 121.530 119.914 -0.021 0.000 2.617 486 V HA -0.040 4.079 4.120 -0.002 0.000 0.304 486 V C 0.170 176.224 176.094 -0.068 0.000 1.040 486 V CA 0.254 62.557 62.300 0.005 0.000 1.149 486 V CB 0.604 32.487 31.823 0.101 0.000 0.914 486 V HN 0.340 nan 8.190 nan 0.000 0.487 487 V N 6.161 126.034 119.914 -0.067 0.000 2.304 487 V HA 0.084 4.203 4.120 -0.002 0.000 0.262 487 V C 0.808 176.887 176.094 -0.025 0.000 1.061 487 V CA -0.232 62.010 62.300 -0.096 0.000 0.872 487 V CB 0.526 32.308 31.823 -0.068 0.000 1.077 487 V HN 1.149 nan 8.190 nan 0.000 0.480 488 C N 3.416 122.713 119.300 -0.005 0.000 2.594 488 C HA 0.539 4.998 4.460 -0.002 0.000 0.265 488 C C 1.282 176.292 174.990 0.033 0.000 1.351 488 C CA 0.359 59.392 59.018 0.024 0.000 1.744 488 C CB -0.955 26.825 27.740 0.066 0.000 1.890 488 C HN 0.875 nan 8.230 nan 0.000 0.551 489 A N 0.284 123.129 122.820 0.042 0.000 2.459 489 A HA 0.680 4.999 4.320 -0.002 0.000 0.296 489 A C -0.877 176.762 177.584 0.092 0.000 1.039 489 A CA -0.252 51.827 52.037 0.070 0.000 0.698 489 A CB 1.097 20.146 19.000 0.082 0.000 1.261 489 A HN 0.618 nan 8.150 nan 0.000 0.405 490 V N -0.826 119.152 119.914 0.106 0.000 2.876 490 V HA 0.991 5.110 4.120 -0.002 0.000 0.312 490 V C -0.502 175.688 176.094 0.160 0.000 1.085 490 V CA -0.227 62.156 62.300 0.138 0.000 0.945 490 V CB 1.414 33.303 31.823 0.111 0.000 1.017 490 V HN 1.274 nan 8.190 nan 0.000 0.428 491 T N 3.425 118.109 114.554 0.216 0.000 2.868 491 T HA 0.766 5.116 4.350 -0.002 0.000 0.306 491 T C -1.392 173.488 174.700 0.300 0.000 1.224 491 T CA -0.436 61.796 62.100 0.221 0.000 1.012 491 T CB 1.520 70.483 68.868 0.158 0.000 1.221 491 T HN 0.797 nan 8.240 nan 0.000 0.499 492 I N 2.788 123.510 120.570 0.254 0.000 2.509 492 I HA 0.421 4.590 4.170 -0.002 0.000 0.293 492 I C 0.697 176.955 176.117 0.234 0.000 1.020 492 I CA -0.990 60.456 61.300 0.244 0.000 1.088 492 I CB 2.285 40.390 38.000 0.176 0.000 1.267 492 I HN 0.730 nan 8.210 nan 0.000 0.430 493 S N 3.516 119.382 115.700 0.277 0.000 2.589 493 S HA 0.209 4.679 4.470 -0.002 0.000 0.265 493 S C -0.272 174.401 174.600 0.121 0.000 1.342 493 S CA -0.421 57.914 58.200 0.226 0.000 1.005 493 S CB 0.925 64.302 63.200 0.295 0.000 0.909 493 S HN 0.695 nan 8.310 nan 0.000 0.555 494 N N 1.539 120.291 118.700 0.086 0.000 2.504 494 N HA 0.490 5.229 4.740 -0.002 0.000 0.280 494 N C -2.829 172.708 175.510 0.046 0.000 1.052 494 N CA -1.634 51.440 53.050 0.040 0.000 0.887 494 N CB 1.024 39.511 38.487 -0.001 0.000 1.323 494 N HN 0.577 nan 8.380 nan 0.000 0.509 495 P HA 0.174 nan 4.420 nan 0.000 0.272 495 P C -0.531 176.790 177.300 0.036 0.000 1.230 495 P CA -0.164 62.955 63.100 0.033 0.000 0.788 495 P CB 0.221 31.938 31.700 0.027 0.000 0.949 496 T N 2.013 116.587 114.554 0.033 0.000 2.829 496 T HA 0.114 4.463 4.350 -0.002 0.000 0.293 496 T C 1.003 175.656 174.700 -0.079 0.000 0.970 496 T CA 0.252 62.352 62.100 0.001 0.000 1.168 496 T CB 0.679 69.567 68.868 0.032 0.000 0.911 496 T HN 0.636 nan 8.240 nan 0.000 0.535 497 R N 1.813 122.239 120.500 -0.124 0.000 3.080 497 R HA 0.063 4.402 4.340 -0.002 0.000 0.058 497 R C -0.551 175.512 176.300 -0.395 0.000 0.799 497 R CA -0.172 55.763 56.100 -0.275 0.000 2.610 497 R CB 0.414 30.539 30.300 -0.292 0.000 1.404 497 R HN 0.694 nan 8.270 nan 0.000 0.489 498 H N 0.271 119.324 119.070 -0.029 0.000 2.469 498 H HA 0.524 5.080 4.556 -0.001 0.000 0.342 498 H C -1.159 174.107 175.328 -0.103 0.000 1.115 498 H CA -0.673 55.310 56.048 -0.108 0.000 1.204 498 H CB 2.503 32.167 29.762 -0.162 0.000 1.492 498 H HN -0.152 nan 8.280 nan 0.000 0.499 499 V N 3.690 123.588 119.914 -0.026 0.000 2.581 499 V HA 0.250 4.369 4.120 -0.002 0.000 0.303 499 V C -0.926 175.115 176.094 -0.089 0.000 1.041 499 V CA -0.760 61.565 62.300 0.041 0.000 0.907 499 V CB 1.094 32.948 31.823 0.052 0.000 0.994 499 V HN 0.685 nan 8.190 nan 0.000 0.442 500 Y N 1.673 122.104 120.300 0.218 0.000 2.341 500 Y HA 0.582 5.131 4.550 -0.002 0.000 0.338 500 Y C 0.602 176.636 175.900 0.224 0.000 0.965 500 Y CA -0.751 57.466 58.100 0.195 0.000 1.108 500 Y CB 2.087 40.599 38.460 0.087 0.000 1.180 500 Y HN 0.667 nan 8.280 nan 0.000 0.458 501 T N -0.277 114.530 114.554 0.421 0.000 2.792 501 T HA 0.729 5.078 4.350 -0.002 0.000 0.280 501 T C 0.006 174.910 174.700 0.339 0.000 0.990 501 T CA -0.923 61.409 62.100 0.387 0.000 0.960 501 T CB 1.433 70.624 68.868 0.539 0.000 0.939 501 T HN 0.866 nan 8.240 nan 0.000 0.439 502 G N 1.106 110.001 108.800 0.159 0.000 2.370 502 G HA2 0.673 4.633 3.960 -0.002 0.000 0.317 502 G HA3 0.673 4.633 3.960 -0.002 0.000 0.317 502 G C -0.057 174.773 174.900 -0.117 0.000 1.162 502 G CA -0.619 44.527 45.100 0.075 0.000 0.922 502 G HN 1.086 nan 8.290 nan 0.000 0.454 503 G N 0.655 109.315 108.800 -0.234 0.000 3.086 503 G HA2 0.514 4.473 3.960 -0.002 0.000 0.282 503 G HA3 0.514 4.473 3.960 -0.002 0.000 0.282 503 G C -0.597 174.163 174.900 -0.235 0.000 1.343 503 G CA -0.988 43.887 45.100 -0.376 0.000 0.895 503 G HN 0.627 nan 8.290 nan 0.000 0.557 504 K N 0.302 120.472 120.400 -0.384 0.000 2.319 504 K HA 0.366 4.685 4.320 -0.002 0.000 0.277 504 K C 1.121 177.607 176.600 -0.190 0.000 1.111 504 K CA 1.229 57.215 56.287 -0.501 0.000 1.093 504 K CB -0.559 31.483 32.500 -0.763 0.000 0.910 504 K HN 1.445 nan 8.250 nan 0.000 0.452 505 G N 2.494 111.232 108.800 -0.103 0.000 2.143 505 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.249 505 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.249 505 G C -0.268 174.648 174.900 0.027 0.000 0.981 505 G CA -0.097 44.992 45.100 -0.019 0.000 0.665 505 G HN 0.786 nan 8.290 nan 0.000 0.528 506 C N -0.303 119.027 119.300 0.051 0.000 3.218 506 C HA 0.513 4.972 4.460 -0.002 0.000 0.420 506 C C -0.365 174.696 174.990 0.118 0.000 0.987 506 C CA -0.270 58.781 59.018 0.054 0.000 1.196 506 C CB 0.877 28.652 27.740 0.059 0.000 1.576 506 C HN 0.835 nan 8.230 nan 0.000 0.594 507 V N 6.482 126.390 119.914 -0.012 0.000 2.383 507 V HA 0.436 4.555 4.120 -0.002 0.000 0.275 507 V C 0.218 176.276 176.094 -0.059 0.000 1.036 507 V CA -0.145 62.176 62.300 0.036 0.000 0.889 507 V CB 1.410 33.186 31.823 -0.079 0.000 0.985 507 V HN 0.806 nan 8.190 nan 0.000 0.459 508 K N 3.359 123.768 120.400 0.014 0.000 2.138 508 K HA 0.708 5.027 4.320 -0.002 0.000 0.263 508 K C -1.060 175.328 176.600 -0.353 0.000 0.965 508 K CA -0.619 55.480 56.287 -0.314 0.000 0.868 508 K CB 2.138 34.294 32.500 -0.573 0.000 1.083 508 K HN 0.466 nan 8.250 nan 0.000 0.443 509 V N 2.600 122.133 119.914 -0.634 0.000 2.417 509 V HA 0.408 4.527 4.120 -0.002 0.000 0.291 509 V C -1.174 174.511 176.094 -0.682 0.000 1.024 509 V CA -0.928 60.999 62.300 -0.620 0.000 0.861 509 V CB 0.561 32.064 31.823 -0.533 0.000 0.985 509 V HN 0.683 nan 8.190 nan 0.000 0.436 510 W N 1.772 122.934 121.300 -0.229 0.000 2.785 510 W HA 0.561 5.220 4.660 -0.001 0.000 0.333 510 W C -0.424 176.067 176.519 -0.046 0.000 1.062 510 W CA -0.631 56.645 57.345 -0.115 0.000 1.233 510 W CB 1.313 30.705 29.460 -0.114 0.000 1.413 510 W HN 0.444 nan 8.180 nan 0.000 0.489 511 D N 3.739 124.234 120.400 0.158 0.000 2.454 511 D HA 0.188 4.827 4.640 -0.002 0.000 0.225 511 D C 0.517 176.799 176.300 -0.029 0.000 1.081 511 D CA -0.389 53.614 54.000 0.006 0.000 0.864 511 D CB 0.701 41.508 40.800 0.011 0.000 1.040 511 D HN 0.524 nan 8.370 nan 0.000 0.517 512 I N 0.835 121.340 120.570 -0.109 0.000 3.812 512 I HA 0.146 4.315 4.170 -0.002 0.000 0.320 512 I C 0.428 176.409 176.117 -0.228 0.000 1.276 512 I CA -0.408 60.800 61.300 -0.153 0.000 1.164 512 I CB -0.063 37.798 38.000 -0.232 0.000 1.009 512 I HN 0.122 nan 8.210 nan 0.000 0.431 513 S N 0.487 116.077 115.700 -0.183 0.000 3.517 513 S HA 0.177 4.646 4.470 -0.002 0.000 0.284 513 S C 0.183 174.759 174.600 -0.040 0.000 1.260 513 S CA -0.352 57.760 58.200 -0.147 0.000 0.975 513 S CB -1.224 61.895 63.200 -0.134 0.000 1.540 513 S HN 0.572 nan 8.310 nan 0.000 0.506 514 H N 2.706 121.744 119.070 -0.053 0.000 3.098 514 H HA -0.146 4.409 4.556 -0.002 0.000 0.301 514 H C -1.885 173.426 175.328 -0.028 0.000 0.965 514 H CA 1.632 57.659 56.048 -0.035 0.000 1.274 514 H CB -0.246 29.506 29.762 -0.017 0.000 1.110 514 H HN 0.505 nan 8.280 nan 0.000 0.625 515 P HA -0.190 nan 4.420 nan 0.000 0.299 515 P C 0.375 177.663 177.300 -0.020 0.000 1.970 515 P CA 1.517 64.711 63.100 0.156 0.000 1.766 515 P CB -0.489 31.476 31.700 0.441 0.000 0.236 516 G N -2.070 106.698 108.800 -0.054 0.000 2.138 516 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.193 516 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.193 516 G C -0.033 174.879 174.900 0.020 0.000 0.998 516 G CA 0.261 45.341 45.100 -0.033 0.000 0.668 516 G HN 0.749 nan 8.290 nan 0.000 0.516 517 N N 1.343 120.078 118.700 0.059 0.000 2.394 517 N HA 0.378 5.118 4.740 -0.002 0.000 0.288 517 N C 0.088 175.645 175.510 0.078 0.000 1.272 517 N CA 0.671 53.779 53.050 0.096 0.000 1.004 517 N CB -0.030 38.524 38.487 0.113 0.000 1.393 517 N HN 0.463 nan 8.380 nan 0.000 0.488 518 K N 1.434 121.892 120.400 0.097 0.000 3.589 518 K HA -0.147 4.172 4.320 -0.002 0.000 0.935 518 K C -0.860 175.883 176.600 0.238 0.000 1.738 518 K CA -0.257 56.101 56.287 0.118 0.000 1.352 518 K CB -0.589 31.971 32.500 0.100 0.000 3.261 518 K HN 0.488 nan 8.250 nan 0.000 0.120 519 S N 3.514 119.311 115.700 0.161 0.000 2.513 519 S HA -0.082 4.387 4.470 -0.002 0.000 0.288 519 S C -2.179 172.346 174.600 -0.124 0.000 1.300 519 S CA -0.322 57.914 58.200 0.061 0.000 1.027 519 S CB -0.078 63.099 63.200 -0.039 0.000 0.780 519 S HN 0.343 nan 8.310 nan 0.000 0.492 520 P HA 0.114 nan 4.420 nan 0.000 0.272 520 P C 0.968 177.987 177.300 -0.468 0.000 1.223 520 P CA -0.449 62.059 63.100 -0.987 0.000 0.784 520 P CB 0.355 31.268 31.700 -1.311 0.000 0.923 521 V N -1.002 118.692 119.914 -0.367 0.000 2.951 521 V HA 0.121 4.240 4.120 -0.002 0.000 0.255 521 V C 0.709 176.654 176.094 -0.247 0.000 1.088 521 V CA 1.223 63.393 62.300 -0.217 0.000 1.109 521 V CB -0.308 31.455 31.823 -0.101 0.000 0.724 521 V HN 0.558 nan 8.190 nan 0.000 0.471 522 S N -0.497 114.996 115.700 -0.344 0.000 2.643 522 S HA 0.621 5.090 4.470 -0.002 0.000 0.270 522 S C -1.741 172.640 174.600 -0.364 0.000 1.166 522 S CA -0.387 57.635 58.200 -0.296 0.000 0.815 522 S CB 1.945 65.001 63.200 -0.240 0.000 1.139 522 S HN 0.882 nan 8.310 nan 0.000 0.472 523 Q N 1.513 121.134 119.800 -0.298 0.000 2.435 523 Q HA 0.616 4.956 4.340 -0.002 0.000 0.282 523 Q C -1.977 173.833 176.000 -0.317 0.000 1.020 523 Q CA -1.008 54.603 55.803 -0.320 0.000 0.820 523 Q CB 1.291 29.849 28.738 -0.301 0.000 1.436 523 Q HN 0.581 nan 8.270 nan 0.000 0.395 524 L N 2.360 123.333 121.223 -0.417 0.000 2.318 524 L HA 0.470 4.809 4.340 -0.002 0.000 0.277 524 L C -1.058 175.591 176.870 -0.367 0.000 1.008 524 L CA -0.907 53.492 54.840 -0.734 0.000 0.846 524 L CB 1.407 42.590 42.059 -1.459 0.000 1.220 524 L HN 0.599 nan 8.230 nan 0.000 0.423 525 D N 2.343 122.694 120.400 -0.082 0.000 2.295 525 D HA 0.212 4.851 4.640 -0.002 0.000 0.248 525 D C 0.004 176.443 176.300 0.231 0.000 1.154 525 D CA -0.210 53.827 54.000 0.061 0.000 0.857 525 D CB 1.622 42.453 40.800 0.051 0.000 1.117 525 D HN 0.412 nan 8.370 nan 0.000 0.468 526 C N 2.040 121.450 119.300 0.182 0.000 2.656 526 C HA 0.035 4.494 4.460 -0.002 0.000 0.391 526 C C 2.252 177.311 174.990 0.114 0.000 1.300 526 C CA -0.803 58.329 59.018 0.190 0.000 2.302 526 C CB 0.189 28.010 27.740 0.133 0.000 2.655 526 C HN 0.659 nan 8.230 nan 0.000 0.656 527 L N 1.942 123.216 121.223 0.084 0.000 2.017 527 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 527 L C 1.098 177.991 176.870 0.038 0.000 1.073 527 L CA 1.873 56.740 54.840 0.046 0.000 0.745 527 L CB -0.777 41.295 42.059 0.022 0.000 0.894 527 L HN 0.775 nan 8.230 nan 0.000 0.432 528 N N 0.089 118.813 118.700 0.040 0.000 2.439 528 N HA 0.047 4.786 4.740 -0.002 0.000 0.243 528 N C 1.014 176.541 175.510 0.028 0.000 1.088 528 N CA -0.018 53.052 53.050 0.034 0.000 0.940 528 N CB 0.710 39.220 38.487 0.038 0.000 1.180 528 N HN 0.378 nan 8.380 nan 0.000 0.505 529 R N 1.885 122.396 120.500 0.018 0.000 2.280 529 R HA 0.084 4.423 4.340 -0.002 0.000 0.207 529 R C -0.207 176.078 176.300 -0.025 0.000 1.043 529 R CA 1.099 57.200 56.100 0.001 0.000 1.006 529 R CB 0.224 30.526 30.300 0.004 0.000 0.885 529 R HN 0.227 nan 8.270 nan 0.000 0.467 530 D N 0.166 120.564 120.400 -0.004 0.000 2.339 530 D HA 0.049 4.688 4.640 -0.002 0.000 0.217 530 D C -0.473 175.844 176.300 0.029 0.000 1.050 530 D CA 0.184 54.184 54.000 0.000 0.000 0.856 530 D CB 0.037 40.863 40.800 0.043 0.000 0.922 530 D HN 0.150 nan 8.370 nan 0.000 0.518 531 N N 0.917 119.634 118.700 0.029 0.000 2.408 531 N HA 0.045 4.784 4.740 -0.002 0.000 0.257 531 N C -0.577 174.969 175.510 0.060 0.000 1.064 531 N CA -0.158 52.945 53.050 0.089 0.000 0.952 531 N CB 0.321 38.856 38.487 0.080 0.000 1.093 531 N HN 0.007 nan 8.380 nan 0.000 0.490 532 Y N 1.857 122.181 120.300 0.040 0.000 2.442 532 Y HA 0.176 4.725 4.550 -0.002 0.000 0.330 532 Y C 1.076 177.003 175.900 0.045 0.000 1.129 532 Y CA 0.054 58.173 58.100 0.031 0.000 1.365 532 Y CB 0.462 38.933 38.460 0.018 0.000 1.233 532 Y HN 0.340 nan 8.280 nan 0.000 0.529 533 I N 5.189 125.837 120.570 0.131 0.000 2.441 533 I HA 0.164 4.333 4.170 -0.002 0.000 0.287 533 I C 0.906 177.102 176.117 0.131 0.000 1.049 533 I CA -0.144 61.225 61.300 0.114 0.000 1.381 533 I CB 0.916 38.960 38.000 0.074 0.000 1.409 533 I HN 0.632 nan 8.210 nan 0.000 0.523 534 R N 2.675 123.254 120.500 0.131 0.000 2.316 534 R HA 0.304 4.643 4.340 -0.002 0.000 0.201 534 R C 0.106 176.470 176.300 0.107 0.000 0.888 534 R CA 0.184 56.358 56.100 0.125 0.000 1.041 534 R CB 0.610 31.016 30.300 0.176 0.000 1.115 534 R HN 0.586 nan 8.270 nan 0.000 0.559 535 S N 0.034 115.797 115.700 0.105 0.000 2.537 535 S HA 0.527 4.996 4.470 -0.002 0.000 0.270 535 S C -1.415 173.239 174.600 0.089 0.000 1.142 535 S CA -0.647 57.612 58.200 0.098 0.000 0.870 535 S CB 1.273 64.537 63.200 0.107 0.000 1.112 535 S HN 0.336 nan 8.310 nan 0.000 0.466 536 C N 3.039 122.390 119.300 0.084 0.000 2.782 536 C HA 0.914 5.373 4.460 -0.002 0.000 0.328 536 C C -1.495 173.525 174.990 0.050 0.000 1.145 536 C CA -0.975 58.081 59.018 0.062 0.000 1.358 536 C CB 1.241 29.012 27.740 0.052 0.000 1.841 536 C HN 0.758 nan 8.230 nan 0.000 0.477 537 K N 2.117 122.532 120.400 0.024 0.000 2.468 537 K HA 0.667 4.986 4.320 -0.002 0.000 0.252 537 K C -1.531 175.053 176.600 -0.027 0.000 0.932 537 K CA -0.537 55.766 56.287 0.026 0.000 0.794 537 K CB 2.508 35.047 32.500 0.066 0.000 1.241 537 K HN 0.680 nan 8.250 nan 0.000 0.428 538 L N 2.856 124.056 121.223 -0.038 0.000 2.307 538 L HA 0.448 4.787 4.340 -0.002 0.000 0.282 538 L C -0.380 176.486 176.870 -0.006 0.000 1.051 538 L CA -0.578 54.215 54.840 -0.079 0.000 0.804 538 L CB 0.887 42.884 42.059 -0.103 0.000 1.197 538 L HN 0.499 nan 8.230 nan 0.000 0.431 539 L N 5.977 127.197 121.223 -0.006 0.000 2.418 539 L HA 0.267 4.606 4.340 -0.002 0.000 0.265 539 L C -1.194 175.692 176.870 0.025 0.000 1.143 539 L CA -1.522 53.331 54.840 0.022 0.000 0.809 539 L CB 0.326 42.398 42.059 0.022 0.000 1.124 539 L HN 0.522 nan 8.230 nan 0.000 0.456 540 P HA -0.152 nan 4.420 nan 0.000 0.219 540 P C 0.585 177.905 177.300 0.033 0.000 1.146 540 P CA 0.913 64.035 63.100 0.035 0.000 0.808 540 P CB 0.057 31.779 31.700 0.037 0.000 0.779 541 D N -0.708 119.711 120.400 0.031 0.000 2.362 541 D HA -0.093 4.546 4.640 -0.002 0.000 0.215 541 D C 1.319 177.639 176.300 0.034 0.000 0.978 541 D CA 1.457 55.476 54.000 0.031 0.000 0.921 541 D CB -0.723 40.095 40.800 0.031 0.000 0.895 541 D HN 0.266 nan 8.370 nan 0.000 0.494 542 G N -0.958 107.865 108.800 0.038 0.000 4.184 542 G HA2 0.404 4.364 3.960 -0.002 0.000 0.282 542 G HA3 0.404 4.364 3.960 -0.002 0.000 0.282 542 G C 0.326 175.247 174.900 0.034 0.000 1.223 542 G CA 0.072 45.192 45.100 0.032 0.000 0.773 542 G HN 0.305 nan 8.290 nan 0.000 0.519 543 C N -0.411 118.908 119.300 0.031 0.000 5.899 543 C HA -0.108 4.351 4.460 -0.002 0.000 0.324 543 C C 0.414 175.418 174.990 0.023 0.000 2.398 543 C CA 1.775 60.811 59.018 0.029 0.000 2.164 543 C CB -0.809 26.948 27.740 0.029 0.000 3.207 543 C HN 1.772 nan 8.230 nan 0.000 0.288 544 T N 1.083 115.641 114.554 0.007 0.000 2.903 544 T HA 0.682 5.031 4.350 -0.002 0.000 0.299 544 T C -1.473 173.213 174.700 -0.023 0.000 1.093 544 T CA 0.201 62.311 62.100 0.017 0.000 1.002 544 T CB 1.509 70.393 68.868 0.027 0.000 1.127 544 T HN 1.751 nan 8.240 nan 0.000 0.488 545 L N 3.962 125.194 121.223 0.016 0.000 2.381 545 L HA 0.741 5.080 4.340 -0.002 0.000 0.274 545 L C -1.334 175.583 176.870 0.080 0.000 0.988 545 L CA -0.693 54.130 54.840 -0.029 0.000 0.824 545 L CB 1.495 43.460 42.059 -0.156 0.000 1.263 545 L HN 0.750 nan 8.230 nan 0.000 0.410 546 I N 5.423 126.014 120.570 0.036 0.000 2.331 546 I HA 0.473 4.642 4.170 -0.002 0.000 0.292 546 I C -0.637 175.521 176.117 0.068 0.000 0.998 546 I CA -0.507 60.821 61.300 0.046 0.000 1.267 546 I CB 1.591 39.591 38.000 -0.001 0.000 1.386 546 I HN 0.237 nan 8.210 nan 0.000 0.476 547 V N 5.243 125.224 119.914 0.111 0.000 2.540 547 V HA 0.836 4.955 4.120 -0.002 0.000 0.302 547 V C 0.340 176.479 176.094 0.076 0.000 1.035 547 V CA -0.454 61.919 62.300 0.121 0.000 0.873 547 V CB 1.609 33.567 31.823 0.226 0.000 0.992 547 V HN 0.896 nan 8.190 nan 0.000 0.428 548 G N 1.549 110.391 108.800 0.072 0.000 2.574 548 G HA2 0.864 4.823 3.960 -0.002 0.000 0.299 548 G HA3 0.864 4.823 3.960 -0.002 0.000 0.299 548 G C -0.285 174.668 174.900 0.090 0.000 1.298 548 G CA 0.008 45.143 45.100 0.057 0.000 0.952 548 G HN 1.179 nan 8.290 nan 0.000 0.477 549 G N -0.712 108.142 108.800 0.090 0.000 2.565 549 G HA2 0.341 4.300 3.960 -0.002 0.000 0.142 549 G HA3 0.341 4.300 3.960 -0.002 0.000 0.142 549 G C -1.019 173.957 174.900 0.127 0.000 1.181 549 G CA -0.621 44.558 45.100 0.130 0.000 1.066 549 G HN 0.542 nan 8.290 nan 0.000 0.530 550 E N 1.270 121.561 120.200 0.152 0.000 1.979 550 E HA 0.536 4.886 4.350 -0.002 0.000 0.285 550 E C -0.038 176.622 176.600 0.100 0.000 1.188 550 E CA 0.249 56.735 56.400 0.143 0.000 1.214 550 E CB 0.464 30.272 29.700 0.180 0.000 1.210 550 E HN 0.772 nan 8.360 nan 0.000 0.477 551 A N 0.209 123.070 122.820 0.067 0.000 2.597 551 A HA 0.315 4.634 4.320 -0.002 0.000 0.292 551 A C 0.452 178.050 177.584 0.022 0.000 1.057 551 A CA -0.706 51.358 52.037 0.044 0.000 0.674 551 A CB 1.233 20.259 19.000 0.043 0.000 1.278 551 A HN 0.167 nan 8.150 nan 0.000 0.416 552 S N 0.080 115.790 115.700 0.015 0.000 2.481 552 S HA 0.049 4.518 4.470 -0.002 0.000 0.231 552 S C 1.054 175.652 174.600 -0.003 0.000 0.996 552 S CA 1.463 59.670 58.200 0.012 0.000 0.942 552 S CB -0.350 62.860 63.200 0.018 0.000 0.768 552 S HN 1.285 nan 8.310 nan 0.000 0.520 553 T N 0.269 114.806 114.554 -0.027 0.000 2.895 553 T HA 0.671 5.020 4.350 -0.002 0.000 0.283 553 T C -0.433 174.203 174.700 -0.106 0.000 1.014 553 T CA -0.887 61.163 62.100 -0.083 0.000 1.037 553 T CB 1.001 69.814 68.868 -0.090 0.000 1.006 553 T HN 0.027 nan 8.240 nan 0.000 0.468 554 L N 2.431 123.528 121.223 -0.210 0.000 2.307 554 L HA 0.502 4.841 4.340 -0.002 0.000 0.282 554 L C 0.387 177.132 176.870 -0.208 0.000 1.051 554 L CA -0.839 53.879 54.840 -0.204 0.000 0.804 554 L CB 1.612 43.472 42.059 -0.332 0.000 1.197 554 L HN 0.692 nan 8.230 nan 0.000 0.431 555 S N 3.675 119.310 115.700 -0.110 0.000 2.442 555 S HA 0.562 5.031 4.470 -0.002 0.000 0.297 555 S C -0.159 174.364 174.600 -0.127 0.000 1.131 555 S CA -0.461 57.639 58.200 -0.167 0.000 1.092 555 S CB 0.838 63.987 63.200 -0.084 0.000 0.998 555 S HN 0.337 nan 8.310 nan 0.000 0.478 556 I N 3.081 123.510 120.570 -0.235 0.000 2.312 556 I HA 0.303 4.472 4.170 -0.002 0.000 0.290 556 I C -0.997 175.008 176.117 -0.186 0.000 1.008 556 I CA -0.427 60.795 61.300 -0.130 0.000 1.226 556 I CB 0.787 38.708 38.000 -0.132 0.000 1.371 556 I HN 0.579 nan 8.210 nan 0.000 0.468 557 W N 5.043 126.303 121.300 -0.068 0.000 2.349 557 W HA 0.258 4.918 4.660 -0.001 0.000 0.309 557 W C 0.137 176.625 176.519 -0.050 0.000 1.083 557 W CA -0.425 56.888 57.345 -0.054 0.000 1.224 557 W CB 0.879 30.312 29.460 -0.045 0.000 1.256 557 W HN 0.367 nan 8.180 nan 0.000 0.461 558 D N 3.484 123.977 120.400 0.156 0.000 2.338 558 D HA 0.112 4.751 4.640 -0.002 0.000 0.255 558 D C 0.514 176.895 176.300 0.134 0.000 1.237 558 D CA 0.419 54.481 54.000 0.103 0.000 0.883 558 D CB 0.891 41.718 40.800 0.046 0.000 1.087 558 D HN 0.385 nan 8.370 nan 0.000 0.485 559 L N 3.529 124.808 121.223 0.094 0.000 2.286 559 L HA 0.180 4.519 4.340 -0.002 0.000 0.203 559 L C 2.349 179.244 176.870 0.042 0.000 1.068 559 L CA 0.319 55.201 54.840 0.069 0.000 0.811 559 L CB -0.462 41.628 42.059 0.051 0.000 0.989 559 L HN 0.455 nan 8.230 nan 0.000 0.467 560 A N 0.826 123.670 122.820 0.040 0.000 2.266 560 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 560 A C 1.888 179.488 177.584 0.027 0.000 1.178 560 A CA 1.714 53.771 52.037 0.033 0.000 0.678 560 A CB -0.570 18.450 19.000 0.033 0.000 0.789 560 A HN 0.412 nan 8.150 nan 0.000 0.486 561 A N -0.676 122.160 122.820 0.027 0.000 2.507 561 A HA 0.490 4.809 4.320 -0.002 0.000 0.270 561 A C -1.628 175.964 177.584 0.014 0.000 1.318 561 A CA -1.029 51.021 52.037 0.021 0.000 0.924 561 A CB -0.698 18.316 19.000 0.025 0.000 1.061 561 A HN 0.308 nan 8.150 nan 0.000 0.516 562 P HA -0.138 nan 4.420 nan 0.000 0.257 562 P C 0.059 177.356 177.300 -0.005 0.000 1.092 562 P CA 1.875 64.969 63.100 -0.010 0.000 0.756 562 P CB -0.293 31.400 31.700 -0.011 0.000 0.669 563 T N 1.202 115.749 114.554 -0.011 0.000 4.214 563 T HA -0.069 4.280 4.350 -0.002 0.000 0.355 563 T C -2.164 172.565 174.700 0.048 0.000 0.756 563 T CA -0.438 61.667 62.100 0.007 0.000 2.003 563 T CB -1.846 67.028 68.868 0.009 0.000 1.846 563 T HN 0.420 nan 8.240 nan 0.000 0.919 564 P HA -0.038 nan 4.420 nan 0.000 0.261 564 P C 0.206 177.674 177.300 0.281 0.000 1.140 564 P CA 0.585 63.778 63.100 0.156 0.000 0.757 564 P CB 0.360 32.113 31.700 0.089 0.000 0.735 565 R N 4.083 124.744 120.500 0.268 0.000 2.750 565 R HA 0.506 4.845 4.340 -0.002 0.000 0.281 565 R C -0.812 175.477 176.300 -0.020 0.000 0.972 565 R CA -1.188 55.014 56.100 0.169 0.000 0.912 565 R CB 1.112 31.437 30.300 0.041 0.000 1.187 565 R HN 0.414 nan 8.270 nan 0.000 0.464 566 I N 2.909 123.191 120.570 -0.479 0.000 2.533 566 I HA 0.022 4.191 4.170 -0.002 0.000 0.284 566 I C 0.900 176.773 176.117 -0.408 0.000 1.109 566 I CA 0.333 61.126 61.300 -0.846 0.000 1.412 566 I CB 0.767 38.049 38.000 -1.196 0.000 1.396 566 I HN 0.897 nan 8.210 nan 0.000 0.543 567 K N 5.897 126.096 120.400 -0.334 0.000 2.214 567 K HA 0.439 4.758 4.320 -0.002 0.000 0.201 567 K C -0.097 176.385 176.600 -0.196 0.000 1.049 567 K CA 0.574 56.744 56.287 -0.195 0.000 0.978 567 K CB 0.397 32.816 32.500 -0.135 0.000 0.842 567 K HN 0.733 nan 8.250 nan 0.000 0.474 568 A N 0.787 123.465 122.820 -0.237 0.000 2.589 568 A HA 0.445 4.764 4.320 -0.002 0.000 0.296 568 A C -1.787 175.647 177.584 -0.250 0.000 1.062 568 A CA -0.894 51.019 52.037 -0.208 0.000 0.686 568 A CB 1.265 20.161 19.000 -0.173 0.000 1.282 568 A HN 0.096 nan 8.150 nan 0.000 0.404 569 E N 1.810 121.878 120.200 -0.219 0.000 2.171 569 E HA 0.487 4.836 4.350 -0.002 0.000 0.271 569 E C -1.197 175.250 176.600 -0.255 0.000 0.916 569 E CA -0.504 55.757 56.400 -0.231 0.000 0.774 569 E CB 2.003 31.595 29.700 -0.180 0.000 1.128 569 E HN 0.560 nan 8.360 nan 0.000 0.403 570 L N 2.376 123.357 121.223 -0.404 0.000 2.262 570 L HA 0.324 4.663 4.340 -0.002 0.000 0.288 570 L C 0.059 176.656 176.870 -0.455 0.000 1.035 570 L CA -0.561 53.870 54.840 -0.683 0.000 0.820 570 L CB 0.886 42.029 42.059 -1.527 0.000 1.204 570 L HN 0.274 nan 8.230 nan 0.000 0.424 571 T N 1.376 115.881 114.554 -0.083 0.000 2.771 571 T HA 0.217 4.567 4.350 -0.002 0.000 0.291 571 T C 0.251 175.100 174.700 0.248 0.000 0.954 571 T CA -0.135 61.998 62.100 0.056 0.000 1.045 571 T CB 1.577 70.473 68.868 0.046 0.000 0.917 571 T HN 0.556 nan 8.240 nan 0.000 0.484 572 S N 1.282 117.092 115.700 0.183 0.000 2.687 572 S HA 0.378 4.848 4.470 -0.002 0.000 0.283 572 S C 1.506 176.163 174.600 0.096 0.000 1.170 572 S CA -0.478 57.841 58.200 0.198 0.000 1.008 572 S CB 0.873 64.165 63.200 0.152 0.000 1.026 572 S HN 0.769 nan 8.310 nan 0.000 0.541 573 S N 2.196 117.935 115.700 0.065 0.000 2.503 573 S HA 0.341 4.810 4.470 -0.002 0.000 0.217 573 S C 0.711 175.325 174.600 0.023 0.000 0.999 573 S CA 0.169 58.389 58.200 0.033 0.000 0.914 573 S CB -0.344 62.866 63.200 0.017 0.000 0.782 573 S HN 0.926 nan 8.310 nan 0.000 0.520 574 A N 2.742 125.575 122.820 0.021 0.000 2.425 574 A HA 0.551 4.870 4.320 -0.002 0.000 0.249 574 A C -1.321 176.259 177.584 -0.007 0.000 1.084 574 A CA -1.401 50.634 52.037 -0.003 0.000 0.781 574 A CB 0.106 19.090 19.000 -0.026 0.000 1.019 574 A HN 0.293 nan 8.150 nan 0.000 0.490 575 P HA 0.092 nan 4.420 nan 0.000 0.223 575 P C 0.119 177.411 177.300 -0.012 0.000 1.151 575 P CA 1.748 64.848 63.100 -0.000 0.000 0.787 575 P CB 0.253 31.962 31.700 0.015 0.000 0.788 576 A N -1.732 121.040 122.820 -0.079 0.000 2.594 576 A HA 0.568 4.887 4.320 -0.002 0.000 0.295 576 A C -1.297 176.146 177.584 -0.235 0.000 1.071 576 A CA -0.562 51.406 52.037 -0.114 0.000 0.685 576 A CB 0.961 19.921 19.000 -0.066 0.000 1.285 576 A HN 0.089 nan 8.150 nan 0.000 0.405 577 C N 1.533 120.764 119.300 -0.116 0.000 2.322 577 C HA 0.795 5.255 4.460 -0.002 0.000 0.324 577 C C -0.081 174.961 174.990 0.086 0.000 1.284 577 C CA -0.460 58.513 59.018 -0.076 0.000 1.606 577 C CB -0.401 27.349 27.740 0.018 0.000 2.251 577 C HN 0.780 nan 8.230 nan 0.000 0.502 578 Y N 3.348 123.680 120.300 0.052 0.000 2.462 578 Y HA 0.521 5.070 4.550 -0.001 0.000 0.253 578 Y C 1.140 177.068 175.900 0.046 0.000 1.095 578 Y CA 0.403 58.525 58.100 0.036 0.000 1.283 578 Y CB -0.234 38.239 38.460 0.022 0.000 1.138 578 Y HN 0.950 nan 8.280 nan 0.000 0.522 579 A N -0.243 122.698 122.820 0.202 0.000 2.599 579 A HA 0.676 4.995 4.320 -0.002 0.000 0.294 579 A C -1.840 175.833 177.584 0.149 0.000 1.055 579 A CA -0.612 51.520 52.037 0.159 0.000 0.683 579 A CB 0.626 19.718 19.000 0.154 0.000 1.278 579 A HN 0.056 nan 8.150 nan 0.000 0.412 580 L N 0.371 121.681 121.223 0.145 0.000 2.354 580 L HA 0.939 5.278 4.340 -0.002 0.000 0.264 580 L C 0.154 177.132 176.870 0.181 0.000 1.008 580 L CA -0.782 54.156 54.840 0.162 0.000 0.819 580 L CB 2.320 44.455 42.059 0.127 0.000 1.339 580 L HN 1.141 nan 8.230 nan 0.000 0.420 581 A N 2.213 125.180 122.820 0.245 0.000 2.486 581 A HA 0.823 5.142 4.320 -0.002 0.000 0.300 581 A C -1.266 176.518 177.584 0.333 0.000 1.048 581 A CA -0.463 51.730 52.037 0.260 0.000 0.696 581 A CB 1.590 20.733 19.000 0.238 0.000 1.278 581 A HN 0.445 nan 8.150 nan 0.000 0.405 582 I N 2.017 122.741 120.570 0.257 0.000 2.412 582 I HA 0.359 4.528 4.170 -0.002 0.000 0.296 582 I C 1.036 177.318 176.117 0.276 0.000 0.987 582 I CA -0.312 61.125 61.300 0.228 0.000 1.180 582 I CB 1.519 39.602 38.000 0.138 0.000 1.340 582 I HN 0.824 nan 8.210 nan 0.000 0.455 583 S N 5.702 121.576 115.700 0.290 0.000 2.568 583 S HA 0.167 4.637 4.470 -0.002 0.000 0.282 583 S C -1.805 172.896 174.600 0.168 0.000 1.338 583 S CA -0.707 57.665 58.200 0.286 0.000 1.045 583 S CB 0.400 63.745 63.200 0.242 0.000 0.873 583 S HN 0.461 nan 8.310 nan 0.000 0.516 584 P HA -0.120 nan 4.420 nan 0.000 0.219 584 P C 0.811 178.161 177.300 0.084 0.000 1.146 584 P CA 1.433 64.595 63.100 0.103 0.000 0.808 584 P CB -0.120 31.631 31.700 0.085 0.000 0.779 585 D N -2.611 117.837 120.400 0.081 0.000 2.349 585 D HA 0.029 4.668 4.640 -0.002 0.000 0.215 585 D C 0.439 176.770 176.300 0.053 0.000 1.016 585 D CA 0.307 54.342 54.000 0.059 0.000 0.870 585 D CB -0.570 40.259 40.800 0.049 0.000 0.917 585 D HN -0.095 nan 8.370 nan 0.000 0.524 586 S N -0.884 114.855 115.700 0.065 0.000 3.171 586 S HA -0.237 4.232 4.470 -0.002 0.000 0.279 586 S C 1.160 175.785 174.600 0.042 0.000 1.294 586 S CA 1.114 59.348 58.200 0.057 0.000 1.077 586 S CB -1.711 61.519 63.200 0.050 0.000 1.298 586 S HN 0.776 nan 8.310 nan 0.000 0.666 587 K N 0.022 120.443 120.400 0.035 0.000 2.305 587 K HA 0.336 4.656 4.320 -0.002 0.000 0.199 587 K C 0.409 177.010 176.600 0.001 0.000 1.047 587 K CA 0.764 57.065 56.287 0.024 0.000 0.976 587 K CB 0.333 32.843 32.500 0.016 0.000 0.765 587 K HN 0.302 nan 8.250 nan 0.000 0.474 588 V N 1.305 121.199 119.914 -0.032 0.000 2.709 588 V HA 0.251 4.370 4.120 -0.002 0.000 0.308 588 V C -1.257 174.731 176.094 -0.177 0.000 1.062 588 V CA -1.178 61.030 62.300 -0.154 0.000 0.901 588 V CB 1.726 33.373 31.823 -0.293 0.000 1.003 588 V HN 0.387 nan 8.190 nan 0.000 0.425 589 C N 5.906 125.101 119.300 -0.175 0.000 2.345 589 C HA 0.754 5.213 4.460 -0.002 0.000 0.323 589 C C -0.719 174.196 174.990 -0.126 0.000 1.276 589 C CA -0.735 58.245 59.018 -0.063 0.000 1.543 589 C CB -0.197 27.562 27.740 0.032 0.000 2.211 589 C HN 0.680 nan 8.230 nan 0.000 0.493 590 F N 4.219 124.269 119.950 0.167 0.000 2.404 590 F HA 0.490 5.016 4.527 -0.001 0.000 0.354 590 F C 0.763 176.662 175.800 0.166 0.000 1.122 590 F CA 0.014 58.115 58.000 0.168 0.000 1.080 590 F CB 1.589 40.671 39.000 0.137 0.000 1.131 590 F HN 0.591 nan 8.300 nan 0.000 0.471 591 S N 2.877 118.783 115.700 0.343 0.000 2.454 591 S HA 0.459 4.928 4.470 -0.002 0.000 0.306 591 S C -0.802 173.910 174.600 0.186 0.000 1.100 591 S CA -0.608 57.742 58.200 0.251 0.000 1.087 591 S CB 0.503 63.862 63.200 0.265 0.000 1.019 591 S HN 0.720 nan 8.310 nan 0.000 0.480 592 C N 5.699 125.083 119.300 0.141 0.000 2.322 592 C HA 0.425 4.884 4.460 -0.002 0.000 0.343 592 C C 0.608 175.598 174.990 -0.001 0.000 1.190 592 C CA -0.869 58.203 59.018 0.090 0.000 1.704 592 C CB -1.999 25.810 27.740 0.115 0.000 2.293 592 C HN 0.874 nan 8.230 nan 0.000 0.523 593 C N 2.977 122.261 119.300 -0.027 0.000 2.466 593 C HA 0.280 4.739 4.460 -0.002 0.000 0.379 593 C C 1.982 176.818 174.990 -0.258 0.000 1.251 593 C CA -0.351 58.594 59.018 -0.121 0.000 2.263 593 C CB 0.968 28.687 27.740 -0.034 0.000 2.511 593 C HN 0.997 nan 8.230 nan 0.000 0.573 594 S N 0.937 116.344 115.700 -0.489 0.000 2.469 594 S HA -0.191 4.278 4.470 -0.002 0.000 0.238 594 S C 1.066 175.597 174.600 -0.116 0.000 0.998 594 S CA 1.723 59.606 58.200 -0.528 0.000 0.957 594 S CB -0.480 62.416 63.200 -0.507 0.000 0.764 594 S HN 0.919 nan 8.310 nan 0.000 0.514 595 D N 0.335 120.696 120.400 -0.065 0.000 2.363 595 D HA 0.242 4.881 4.640 -0.002 0.000 0.226 595 D C 1.500 177.835 176.300 0.059 0.000 1.020 595 D CA 0.755 54.763 54.000 0.013 0.000 0.892 595 D CB -0.611 40.196 40.800 0.012 0.000 0.900 595 D HN 0.574 nan 8.370 nan 0.000 0.531 596 G N -0.132 108.708 108.800 0.067 0.000 2.279 596 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.223 596 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.223 596 G C 0.186 175.181 174.900 0.158 0.000 1.015 596 G CA -0.091 45.101 45.100 0.154 0.000 0.621 596 G HN 0.480 nan 8.290 nan 0.000 0.506 597 N N 0.330 119.080 118.700 0.083 0.000 2.479 597 N HA 0.398 5.137 4.740 -0.002 0.000 0.257 597 N C -0.676 174.856 175.510 0.038 0.000 1.232 597 N CA 0.078 53.157 53.050 0.049 0.000 0.920 597 N CB 0.622 39.110 38.487 0.003 0.000 1.105 597 N HN 0.139 nan 8.380 nan 0.000 0.444 598 I N 2.177 122.748 120.570 0.001 0.000 2.307 598 I HA 0.171 4.340 4.170 -0.002 0.000 0.287 598 I C 0.272 176.398 176.117 0.014 0.000 1.054 598 I CA -0.132 61.194 61.300 0.044 0.000 1.218 598 I CB 0.786 38.798 38.000 0.020 0.000 1.398 598 I HN 0.432 nan 8.210 nan 0.000 0.475 599 A N 6.421 129.258 122.820 0.027 0.000 2.409 599 A HA 0.592 4.911 4.320 -0.002 0.000 0.262 599 A C -0.154 177.379 177.584 -0.084 0.000 1.113 599 A CA -0.295 51.682 52.037 -0.100 0.000 0.790 599 A CB 0.205 19.194 19.000 -0.017 0.000 1.046 599 A HN 0.437 nan 8.150 nan 0.000 0.496 600 V N 2.832 122.546 119.914 -0.333 0.000 2.334 600 V HA 0.305 4.424 4.120 -0.002 0.000 0.281 600 V C -0.922 174.908 176.094 -0.440 0.000 1.016 600 V CA -0.353 61.744 62.300 -0.338 0.000 0.832 600 V CB 0.251 31.877 31.823 -0.329 0.000 0.999 600 V HN 0.877 nan 8.190 nan 0.000 0.439 601 W N 2.195 123.357 121.300 -0.231 0.000 2.429 601 W HA 0.484 5.143 4.660 -0.002 0.000 0.314 601 W C 0.103 176.524 176.519 -0.163 0.000 1.062 601 W CA -0.504 56.743 57.345 -0.163 0.000 1.211 601 W CB 1.145 30.533 29.460 -0.120 0.000 1.305 601 W HN 0.517 nan 8.180 nan 0.000 0.476 602 D N 3.172 123.629 120.400 0.094 0.000 2.343 602 D HA 0.078 4.718 4.640 -0.002 0.000 0.255 602 D C 0.701 177.063 176.300 0.103 0.000 1.187 602 D CA 0.319 54.353 54.000 0.055 0.000 0.875 602 D CB 1.123 41.940 40.800 0.028 0.000 1.136 602 D HN 0.405 nan 8.370 nan 0.000 0.469 603 L N 3.045 124.313 121.223 0.076 0.000 2.095 603 L HA -0.092 4.247 4.340 -0.002 0.000 0.204 603 L C 1.919 178.829 176.870 0.067 0.000 1.080 603 L CA 0.609 55.485 54.840 0.061 0.000 0.759 603 L CB -0.407 41.678 42.059 0.042 0.000 0.914 603 L HN 0.600 nan 8.230 nan 0.000 0.439 604 H N 0.624 119.697 119.070 0.005 0.000 2.321 604 H HA -0.101 4.454 4.556 -0.002 0.000 0.300 604 H C 1.844 177.174 175.328 0.004 0.000 1.087 604 H CA 1.742 57.791 56.048 0.001 0.000 1.319 604 H CB 0.227 29.989 29.762 0.000 0.000 1.379 604 H HN 0.211 nan 8.280 nan 0.000 0.501 605 N N 0.509 119.229 118.700 0.033 0.000 2.280 605 N HA -0.032 4.707 4.740 -0.002 0.000 0.192 605 N C -0.311 175.199 175.510 0.001 0.000 1.109 605 N CA 0.463 53.504 53.050 -0.015 0.000 0.855 605 N CB 0.458 38.975 38.487 0.050 0.000 0.974 605 N HN 0.443 nan 8.380 nan 0.000 0.482 606 Q N 0.203 120.023 119.800 0.033 0.000 2.463 606 Q HA -0.153 4.186 4.340 -0.002 0.000 0.299 606 Q C -0.639 175.486 176.000 0.208 0.000 1.353 606 Q CA 0.640 56.488 55.803 0.075 0.000 0.828 606 Q CB -1.764 26.962 28.738 -0.020 0.000 1.157 606 Q HN 0.134 nan 8.270 nan 0.000 0.436 607 T N -0.125 114.576 114.554 0.245 0.000 2.909 607 T HA 0.549 4.898 4.350 -0.002 0.000 0.299 607 T C -1.326 173.367 174.700 -0.011 0.000 1.073 607 T CA -0.822 61.374 62.100 0.162 0.000 0.999 607 T CB 1.230 70.117 68.868 0.031 0.000 1.098 607 T HN 0.242 nan 8.240 nan 0.000 0.477 608 L N 6.581 127.561 121.223 -0.405 0.000 2.385 608 L HA 0.367 4.706 4.340 -0.002 0.000 0.281 608 L C 1.246 177.848 176.870 -0.447 0.000 1.106 608 L CA 0.371 54.708 54.840 -0.839 0.000 0.856 608 L CB 0.555 41.981 42.059 -1.055 0.000 1.186 608 L HN 0.602 nan 8.230 nan 0.000 0.453 609 V N 3.224 122.903 119.914 -0.392 0.000 3.125 609 V HA 0.371 4.490 4.120 -0.002 0.000 0.249 609 V C 0.619 176.543 176.094 -0.284 0.000 1.113 609 V CA 0.687 62.827 62.300 -0.266 0.000 1.106 609 V CB -0.581 31.125 31.823 -0.194 0.000 0.768 609 V HN 0.919 nan 8.190 nan 0.000 0.468 610 R N -0.357 119.921 120.500 -0.370 0.000 2.774 610 R HA 0.488 4.827 4.340 -0.002 0.000 0.279 610 R C -1.911 174.112 176.300 -0.462 0.000 1.022 610 R CA -0.740 55.128 56.100 -0.387 0.000 0.855 610 R CB 0.984 31.041 30.300 -0.405 0.000 1.279 610 R HN 0.300 nan 8.270 nan 0.000 0.485 611 Q N 0.872 120.408 119.800 -0.439 0.000 2.356 611 Q HA 0.422 4.761 4.340 -0.002 0.000 0.270 611 Q C -1.539 174.177 176.000 -0.473 0.000 1.058 611 Q CA -0.799 54.764 55.803 -0.399 0.000 0.802 611 Q CB 2.393 30.986 28.738 -0.241 0.000 1.303 611 Q HN 0.380 nan 8.270 nan 0.000 0.444 612 F N 2.331 122.094 119.950 -0.312 0.000 2.375 612 F HA 0.210 4.737 4.527 -0.001 0.000 0.362 612 F C 0.445 175.966 175.800 -0.465 0.000 1.129 612 F CA -0.251 57.393 58.000 -0.593 0.000 1.154 612 F CB 0.668 38.900 39.000 -1.280 0.000 1.205 612 F HN 0.210 nan 8.300 nan 0.000 0.513 613 Q N 1.724 121.532 119.800 0.014 0.000 2.256 613 Q HA 0.654 4.993 4.340 -0.002 0.000 0.257 613 Q C 0.684 176.877 176.000 0.322 0.000 0.936 613 Q CA -0.188 55.689 55.803 0.123 0.000 0.903 613 Q CB 2.209 30.993 28.738 0.078 0.000 1.263 613 Q HN 0.949 nan 8.270 nan 0.000 0.440 614 G N 0.980 109.955 108.800 0.292 0.000 4.197 614 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.197 614 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.197 614 G C -0.095 174.911 174.900 0.177 0.000 1.033 614 G CA -0.560 44.703 45.100 0.271 0.000 0.876 614 G HN 0.604 nan 8.290 nan 0.000 0.314 615 H N 2.017 121.258 119.070 0.285 0.000 3.038 615 H HA 0.177 4.732 4.556 -0.002 0.000 0.338 615 H C 1.932 177.351 175.328 0.151 0.000 1.041 615 H CA 1.413 57.589 56.048 0.212 0.000 1.394 615 H CB 1.547 31.444 29.762 0.226 0.000 1.357 615 H HN 0.465 nan 8.280 nan 0.000 0.600 616 T N -0.416 114.296 114.554 0.265 0.000 2.953 616 T HA -0.017 4.332 4.350 -0.002 0.000 0.247 616 T C 0.787 175.587 174.700 0.167 0.000 1.029 616 T CA 0.201 62.408 62.100 0.178 0.000 1.144 616 T CB 0.588 69.532 68.868 0.126 0.000 0.870 616 T HN 0.440 nan 8.240 nan 0.000 0.446 617 D N 0.703 121.212 120.400 0.181 0.000 2.549 617 D HA 0.464 5.103 4.640 -0.002 0.000 0.270 617 D C 0.624 177.034 176.300 0.183 0.000 1.181 617 D CA -0.165 53.934 54.000 0.166 0.000 1.070 617 D CB 1.547 42.442 40.800 0.159 0.000 1.154 617 D HN 0.375 nan 8.370 nan 0.000 0.602 618 G N -0.304 108.618 108.800 0.203 0.000 2.281 618 G HA2 0.228 4.187 3.960 -0.002 0.000 0.236 618 G HA3 0.228 4.187 3.960 -0.002 0.000 0.236 618 G C -0.007 174.990 174.900 0.161 0.000 1.053 618 G CA 0.502 45.729 45.100 0.211 0.000 0.874 618 G HN 0.455 nan 8.290 nan 0.000 0.450 619 A N 2.020 124.871 122.820 0.053 0.000 2.409 619 A HA 0.540 4.859 4.320 -0.002 0.000 0.262 619 A C 1.435 179.100 177.584 0.135 0.000 1.113 619 A CA 0.376 52.355 52.037 -0.098 0.000 0.790 619 A CB 0.574 19.523 19.000 -0.085 0.000 1.046 619 A HN 1.619 nan 8.150 nan 0.000 0.496 620 S N 0.202 115.968 115.700 0.110 0.000 2.511 620 S HA 0.259 4.728 4.470 -0.002 0.000 0.214 620 S C 0.534 175.220 174.600 0.142 0.000 0.997 620 S CA 0.418 58.727 58.200 0.183 0.000 0.908 620 S CB -1.153 62.137 63.200 0.151 0.000 0.803 620 S HN 1.692 nan 8.310 nan 0.000 0.504 621 C N -0.730 118.640 119.300 0.116 0.000 3.292 621 C HA 0.868 5.327 4.460 -0.002 0.000 0.338 621 C C -1.212 173.856 174.990 0.130 0.000 1.323 621 C CA -1.336 57.752 59.018 0.116 0.000 1.232 621 C CB 0.433 28.234 27.740 0.101 0.000 1.517 621 C HN 0.544 nan 8.230 nan 0.000 0.470 622 I N 0.882 121.532 120.570 0.134 0.000 2.828 622 I HA 0.705 4.874 4.170 -0.002 0.000 0.295 622 I C -2.171 174.025 176.117 0.131 0.000 1.459 622 I CA 0.316 61.701 61.300 0.142 0.000 1.015 622 I CB 2.059 40.132 38.000 0.121 0.000 1.345 622 I HN 1.013 nan 8.210 nan 0.000 0.449 623 D N 5.005 125.491 120.400 0.143 0.000 2.639 623 D HA 0.560 5.199 4.640 -0.002 0.000 0.271 623 D C -1.555 174.792 176.300 0.077 0.000 1.254 623 D CA -0.202 53.867 54.000 0.116 0.000 0.810 623 D CB 2.510 43.396 40.800 0.144 0.000 1.351 623 D HN 0.411 nan 8.370 nan 0.000 0.427 624 I N 1.037 121.608 120.570 0.001 0.000 2.441 624 I HA 0.271 4.440 4.170 -0.002 0.000 0.295 624 I C 0.749 176.705 176.117 -0.269 0.000 0.994 624 I CA -0.794 60.452 61.300 -0.090 0.000 1.144 624 I CB 1.821 39.770 38.000 -0.085 0.000 1.314 624 I HN 0.184 nan 8.210 nan 0.000 0.445 625 S N 3.405 118.856 115.700 -0.416 0.000 2.605 625 S HA -0.187 4.282 4.470 -0.002 0.000 0.309 625 S C 1.351 175.618 174.600 -0.554 0.000 1.257 625 S CA 0.658 58.343 58.200 -0.858 0.000 1.033 625 S CB -0.024 62.982 63.200 -0.323 0.000 0.742 625 S HN 0.905 nan 8.310 nan 0.000 0.487 626 N N 1.978 120.372 118.700 -0.510 0.000 2.289 626 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 626 N C 0.901 176.368 175.510 -0.072 0.000 1.016 626 N CA 1.429 54.397 53.050 -0.136 0.000 0.872 626 N CB -0.198 38.295 38.487 0.011 0.000 0.973 626 N HN 0.709 nan 8.380 nan 0.000 0.433 627 D N -1.068 119.287 120.400 -0.074 0.000 2.363 627 D HA 0.078 4.717 4.640 -0.002 0.000 0.220 627 D C 1.396 177.680 176.300 -0.026 0.000 0.994 627 D CA 0.616 54.599 54.000 -0.029 0.000 0.890 627 D CB -0.544 40.250 40.800 -0.010 0.000 0.906 627 D HN 0.421 nan 8.370 nan 0.000 0.530 628 G N -0.067 108.700 108.800 -0.055 0.000 2.153 628 G HA2 -0.333 3.627 3.960 -0.002 0.000 0.252 628 G HA3 -0.333 3.627 3.960 -0.002 0.000 0.252 628 G C 1.002 175.897 174.900 -0.007 0.000 0.994 628 G CA 1.151 46.236 45.100 -0.024 0.000 0.698 628 G HN 0.687 nan 8.290 nan 0.000 0.521 629 T N -3.867 110.672 114.554 -0.026 0.000 2.990 629 T HA 0.456 4.805 4.350 -0.002 0.000 0.250 629 T C 0.734 175.415 174.700 -0.031 0.000 1.041 629 T CA 0.588 62.685 62.100 -0.005 0.000 1.010 629 T CB 0.700 69.571 68.868 0.004 0.000 1.003 629 T HN 0.169 nan 8.240 nan 0.000 0.499 630 K N 1.316 121.677 120.400 -0.065 0.000 2.270 630 K HA 0.623 4.943 4.320 -0.002 0.000 0.255 630 K C -1.239 175.272 176.600 -0.148 0.000 0.936 630 K CA -0.968 55.248 56.287 -0.118 0.000 0.809 630 K CB 2.371 34.839 32.500 -0.053 0.000 1.131 630 K HN 0.164 nan 8.250 nan 0.000 0.427 631 L N 2.189 123.254 121.223 -0.263 0.000 2.325 631 L HA 0.496 4.835 4.340 -0.002 0.000 0.279 631 L C -1.410 175.355 176.870 -0.176 0.000 1.054 631 L CA -0.099 54.597 54.840 -0.240 0.000 0.804 631 L CB 0.672 42.443 42.059 -0.481 0.000 1.200 631 L HN 0.494 nan 8.230 nan 0.000 0.436 632 W N 3.284 124.599 121.300 0.025 0.000 2.656 632 W HA 0.681 5.341 4.660 -0.001 0.000 0.327 632 W C -0.500 176.123 176.519 0.173 0.000 1.041 632 W CA -0.368 57.056 57.345 0.131 0.000 1.229 632 W CB 2.198 31.742 29.460 0.140 0.000 1.397 632 W HN 0.630 nan 8.180 nan 0.000 0.479 633 T N -0.047 114.794 114.554 0.477 0.000 2.903 633 T HA 0.892 5.241 4.350 -0.002 0.000 0.299 633 T C -0.405 174.551 174.700 0.426 0.000 1.093 633 T CA -0.836 61.519 62.100 0.424 0.000 1.002 633 T CB 1.879 71.062 68.868 0.525 0.000 1.127 633 T HN 0.619 nan 8.240 nan 0.000 0.488 634 G N -0.788 108.152 108.800 0.232 0.000 2.498 634 G HA2 0.792 4.751 3.960 -0.002 0.000 0.312 634 G HA3 0.792 4.751 3.960 -0.002 0.000 0.312 634 G C -0.503 174.371 174.900 -0.044 0.000 1.230 634 G CA -0.733 44.472 45.100 0.175 0.000 0.968 634 G HN 1.097 nan 8.290 nan 0.000 0.481 635 G N -0.896 107.926 108.800 0.037 0.000 2.672 635 G HA2 0.459 4.418 3.960 -0.002 0.000 0.292 635 G HA3 0.459 4.418 3.960 -0.002 0.000 0.292 635 G C 0.656 175.623 174.900 0.112 0.000 1.375 635 G CA -0.814 44.266 45.100 -0.033 0.000 0.890 635 G HN 0.572 nan 8.290 nan 0.000 0.476 636 L N 0.234 121.539 121.223 0.136 0.000 2.353 636 L HA -0.002 4.338 4.340 -0.002 0.000 0.220 636 L C 1.979 178.937 176.870 0.147 0.000 1.133 636 L CA 1.119 56.053 54.840 0.157 0.000 0.798 636 L CB -0.193 41.972 42.059 0.177 0.000 0.922 636 L HN 0.689 nan 8.230 nan 0.000 0.445 637 D N -1.283 119.228 120.400 0.185 0.000 2.338 637 D HA -0.134 4.505 4.640 -0.002 0.000 0.239 637 D C 0.280 176.687 176.300 0.179 0.000 1.095 637 D CA 0.035 54.147 54.000 0.186 0.000 0.888 637 D CB -0.558 40.379 40.800 0.228 0.000 0.899 637 D HN 0.171 nan 8.370 nan 0.000 0.525 638 N N -0.850 117.948 118.700 0.164 0.000 2.741 638 N HA -0.168 4.571 4.740 -0.002 0.000 0.251 638 N C -0.664 175.030 175.510 0.305 0.000 1.112 638 N CA 1.517 54.674 53.050 0.178 0.000 0.750 638 N CB -2.107 36.468 38.487 0.146 0.000 1.119 638 N HN 0.685 nan 8.380 nan 0.000 0.561 639 T N -4.035 110.716 114.554 0.330 0.000 2.908 639 T HA 0.758 5.107 4.350 -0.002 0.000 0.290 639 T C -0.219 174.761 174.700 0.466 0.000 1.034 639 T CA -0.780 61.556 62.100 0.395 0.000 1.010 639 T CB 2.599 71.612 68.868 0.240 0.000 1.068 639 T HN -0.105 nan 8.240 nan 0.000 0.481 640 V N 2.584 122.809 119.914 0.519 0.000 2.513 640 V HA 0.640 4.759 4.120 -0.002 0.000 0.299 640 V C 0.059 176.358 176.094 0.342 0.000 1.035 640 V CA -0.866 61.721 62.300 0.479 0.000 0.889 640 V CB 1.549 33.692 31.823 0.533 0.000 0.988 640 V HN 0.885 nan 8.190 nan 0.000 0.440 641 R N 2.302 122.934 120.500 0.220 0.000 2.807 641 R HA 0.774 5.113 4.340 -0.002 0.000 0.276 641 R C -0.719 175.301 176.300 -0.466 0.000 0.979 641 R CA -0.584 55.387 56.100 -0.214 0.000 0.928 641 R CB 2.302 32.296 30.300 -0.511 0.000 1.191 641 R HN 0.811 nan 8.270 nan 0.000 0.471 642 S N 0.199 115.307 115.700 -0.987 0.000 2.566 642 S HA 0.696 5.165 4.470 -0.002 0.000 0.298 642 S C -1.353 172.525 174.600 -1.204 0.000 1.083 642 S CA -0.868 56.536 58.200 -1.328 0.000 0.978 642 S CB 1.222 63.154 63.200 -2.114 0.000 1.073 642 S HN 0.539 nan 8.310 nan 0.000 0.491 643 W N 0.461 121.352 121.300 -0.682 0.000 2.915 643 W HA 0.447 5.106 4.660 -0.002 0.000 0.337 643 W C -0.670 175.567 176.519 -0.469 0.000 1.102 643 W CA -0.607 56.389 57.345 -0.581 0.000 1.224 643 W CB 1.234 30.107 29.460 -0.977 0.000 1.416 643 W HN 0.687 nan 8.180 nan 0.000 0.503 644 D N 2.691 123.059 120.400 -0.054 0.000 2.317 644 D HA 0.126 4.765 4.640 -0.002 0.000 0.252 644 D C 0.773 177.131 176.300 0.097 0.000 1.174 644 D CA 0.049 54.045 54.000 -0.008 0.000 0.866 644 D CB 1.264 42.080 40.800 0.025 0.000 1.127 644 D HN 0.498 nan 8.370 nan 0.000 0.467 645 L N 4.019 125.289 121.223 0.079 0.000 2.291 645 L HA -0.102 4.237 4.340 -0.002 0.000 0.214 645 L C 2.481 179.485 176.870 0.222 0.000 1.120 645 L CA 0.655 55.627 54.840 0.220 0.000 0.799 645 L CB -0.129 42.031 42.059 0.168 0.000 0.925 645 L HN 0.445 nan 8.230 nan 0.000 0.446 646 R N -0.574 120.009 120.500 0.139 0.000 2.206 646 R HA 0.040 4.379 4.340 -0.002 0.000 0.198 646 R C 1.496 177.856 176.300 0.100 0.000 0.986 646 R CA 0.423 56.587 56.100 0.106 0.000 1.029 646 R CB -0.082 30.259 30.300 0.069 0.000 0.966 646 R HN 0.296 nan 8.270 nan 0.000 0.487 647 E N 0.182 120.450 120.200 0.113 0.000 2.251 647 E HA 0.141 4.490 4.350 -0.002 0.000 0.194 647 E C 0.804 177.491 176.600 0.145 0.000 0.964 647 E CA 0.601 57.060 56.400 0.098 0.000 0.868 647 E CB 0.738 30.479 29.700 0.070 0.000 0.828 647 E HN 0.585 nan 8.360 nan 0.000 0.481 648 G N 2.425 111.384 108.800 0.266 0.000 2.179 648 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.220 648 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.220 648 G C 0.329 175.547 174.900 0.530 0.000 0.990 648 G CA 0.331 45.696 45.100 0.442 0.000 0.646 648 G HN 0.306 nan 8.290 nan 0.000 0.517 649 R N 0.078 120.781 120.500 0.339 0.000 2.758 649 R HA 0.756 5.095 4.340 -0.002 0.000 0.265 649 R C 0.104 176.529 176.300 0.208 0.000 1.016 649 R CA -0.803 55.472 56.100 0.292 0.000 1.040 649 R CB 0.941 31.317 30.300 0.125 0.000 1.152 649 R HN 0.187 nan 8.270 nan 0.000 0.503 650 Q N 1.200 121.031 119.800 0.051 0.000 2.337 650 Q HA 0.059 4.399 4.340 -0.002 0.000 0.270 650 Q C -0.074 175.699 176.000 -0.378 0.000 1.002 650 Q CA -0.021 55.481 55.803 -0.501 0.000 0.888 650 Q CB 0.888 29.169 28.738 -0.762 0.000 1.222 650 Q HN 0.745 nan 8.270 nan 0.000 0.400 651 L N 1.911 122.839 121.223 -0.491 0.000 2.416 651 L HA 0.152 4.491 4.340 -0.002 0.000 0.188 651 L C 0.572 177.229 176.870 -0.355 0.000 1.145 651 L CA 0.297 54.930 54.840 -0.345 0.000 0.826 651 L CB 0.031 41.906 42.059 -0.307 0.000 1.064 651 L HN 0.610 nan 8.230 nan 0.000 0.490 652 Q N -0.204 119.335 119.800 -0.435 0.000 2.297 652 Q HA 0.479 4.818 4.340 -0.002 0.000 0.269 652 Q C -1.015 174.760 176.000 -0.375 0.000 1.051 652 Q CA -0.420 55.175 55.803 -0.346 0.000 0.869 652 Q CB 2.347 30.975 28.738 -0.182 0.000 1.346 652 Q HN 0.061 nan 8.270 nan 0.000 0.457 653 Q N 0.786 120.367 119.800 -0.367 0.000 2.268 653 Q HA 0.263 4.602 4.340 -0.002 0.000 0.266 653 Q C -1.793 173.987 176.000 -0.366 0.000 1.006 653 Q CA -0.395 55.247 55.803 -0.268 0.000 0.824 653 Q CB 1.393 29.987 28.738 -0.239 0.000 1.306 653 Q HN 0.672 nan 8.270 nan 0.000 0.424 654 H N 2.848 121.906 119.070 -0.020 0.000 2.587 654 H HA 0.307 4.862 4.556 -0.001 0.000 0.325 654 H C -1.146 174.091 175.328 -0.152 0.000 1.012 654 H CA -0.719 55.270 56.048 -0.099 0.000 1.213 654 H CB 1.546 31.320 29.762 0.020 0.000 1.431 654 H HN 0.557 nan 8.280 nan 0.000 0.492 655 D N 3.504 123.768 120.400 -0.227 0.000 2.177 655 D HA 0.292 4.931 4.640 -0.002 0.000 0.247 655 D C -0.126 175.940 176.300 -0.391 0.000 1.063 655 D CA 0.003 53.910 54.000 -0.154 0.000 0.867 655 D CB 1.390 42.136 40.800 -0.089 0.000 1.168 655 D HN 0.262 nan 8.370 nan 0.000 0.445 656 F N -0.661 119.318 119.950 0.048 0.000 2.631 656 F HA 0.258 4.784 4.527 -0.002 0.000 0.328 656 F C 1.442 177.251 175.800 0.014 0.000 1.067 656 F CA -0.880 57.138 58.000 0.030 0.000 0.969 656 F CB 1.609 40.622 39.000 0.021 0.000 1.332 656 F HN 0.094 nan 8.300 nan 0.000 0.490 657 T N -2.512 112.161 114.554 0.198 0.000 3.223 657 T HA 0.308 4.657 4.350 -0.002 0.000 0.259 657 T C -0.056 174.687 174.700 0.072 0.000 1.015 657 T CA -0.119 62.043 62.100 0.103 0.000 0.908 657 T CB -0.262 68.646 68.868 0.066 0.000 1.054 657 T HN 0.484 nan 8.240 nan 0.000 0.567 658 S N 0.380 116.123 115.700 0.073 0.000 2.550 658 S HA 0.400 4.869 4.470 -0.002 0.000 0.270 658 S C -1.338 173.211 174.600 -0.085 0.000 1.145 658 S CA -0.877 57.304 58.200 -0.031 0.000 0.852 658 S CB 1.590 64.751 63.200 -0.065 0.000 1.119 658 S HN 0.348 nan 8.310 nan 0.000 0.465 659 Q N 1.538 121.227 119.800 -0.185 0.000 2.361 659 Q HA 0.282 4.621 4.340 -0.002 0.000 0.276 659 Q C -0.731 175.007 176.000 -0.437 0.000 1.022 659 Q CA 0.106 55.768 55.803 -0.235 0.000 0.898 659 Q CB 0.312 28.919 28.738 -0.219 0.000 1.246 659 Q HN 0.543 nan 8.270 nan 0.000 0.410 660 I N 2.060 122.490 120.570 -0.233 0.000 2.353 660 I HA 0.073 4.242 4.170 -0.002 0.000 0.293 660 I C 0.003 176.110 176.117 -0.017 0.000 0.992 660 I CA 0.197 61.356 61.300 -0.234 0.000 1.268 660 I CB 0.639 38.555 38.000 -0.141 0.000 1.387 660 I HN 0.605 nan 8.210 nan 0.000 0.478 661 F N 1.928 121.824 119.950 -0.089 0.000 2.680 661 F HA 0.251 4.777 4.527 -0.002 0.000 0.290 661 F C 0.930 176.694 175.800 -0.060 0.000 1.114 661 F CA -0.205 57.750 58.000 -0.075 0.000 1.333 661 F CB -0.272 38.676 39.000 -0.086 0.000 1.091 661 F HN 0.467 nan 8.300 nan 0.000 0.606 662 S N 0.595 116.359 115.700 0.106 0.000 2.579 662 S HA 0.819 5.288 4.470 -0.002 0.000 0.272 662 S C -1.188 173.408 174.600 -0.008 0.000 1.141 662 S CA -0.763 57.466 58.200 0.049 0.000 0.843 662 S CB 2.706 65.928 63.200 0.036 0.000 1.122 662 S HN 0.102 nan 8.310 nan 0.000 0.468 663 L N -2.274 118.952 121.223 0.006 0.000 2.671 663 L HA 1.085 5.424 4.340 -0.002 0.000 0.259 663 L C -0.469 176.403 176.870 0.003 0.000 1.021 663 L CA -0.460 54.367 54.840 -0.021 0.000 0.871 663 L CB 1.202 43.276 42.059 0.026 0.000 1.472 663 L HN 1.222 nan 8.230 nan 0.000 0.410 664 G N -0.566 108.230 108.800 -0.007 0.000 2.742 664 G HA2 0.510 4.469 3.960 -0.002 0.000 0.296 664 G HA3 0.510 4.469 3.960 -0.002 0.000 0.296 664 G C -2.620 172.361 174.900 0.136 0.000 1.436 664 G CA -0.561 44.601 45.100 0.104 0.000 0.928 664 G HN 0.841 nan 8.290 nan 0.000 0.520 665 Y N 1.263 121.528 120.300 -0.059 0.000 2.335 665 Y HA 0.470 5.019 4.550 -0.001 0.000 0.338 665 Y C 0.772 176.309 175.900 -0.604 0.000 0.977 665 Y CA -0.845 57.075 58.100 -0.300 0.000 1.114 665 Y CB 1.358 39.650 38.460 -0.281 0.000 1.182 665 Y HN 0.713 nan 8.280 nan 0.000 0.463 666 C N 9.490 128.144 119.300 -1.077 0.000 2.633 666 C HA 0.132 4.591 4.460 -0.002 0.000 0.415 666 C C -1.251 173.433 174.990 -0.511 0.000 1.393 666 C CA -1.350 56.800 59.018 -1.446 0.000 1.700 666 C CB 0.025 27.122 27.740 -1.072 0.000 2.541 666 C HN 0.811 nan 8.230 nan 0.000 0.603 667 P HA -0.007 nan 4.420 nan 0.000 0.233 667 P C 1.147 178.402 177.300 -0.075 0.000 1.167 667 P CA 1.457 64.460 63.100 -0.161 0.000 0.770 667 P CB -0.039 31.568 31.700 -0.155 0.000 0.837 668 T N -5.160 109.336 114.554 -0.097 0.000 3.069 668 T HA 0.521 4.870 4.350 -0.002 0.000 0.252 668 T C 0.892 175.591 174.700 -0.002 0.000 1.053 668 T CA 0.120 62.206 62.100 -0.023 0.000 0.964 668 T CB -0.246 68.621 68.868 -0.002 0.000 1.005 668 T HN 0.262 nan 8.240 nan 0.000 0.532 669 G N 1.482 110.268 108.800 -0.023 0.000 2.655 669 G HA2 0.051 4.010 3.960 -0.002 0.000 0.680 669 G HA3 0.051 4.010 3.960 -0.002 0.000 0.680 669 G C 0.053 174.866 174.900 -0.146 0.000 1.302 669 G CA 0.524 45.631 45.100 0.013 0.000 0.872 669 G HN 0.639 nan 8.290 nan 0.000 0.540 670 E N -2.693 117.355 120.200 -0.254 0.000 4.278 670 E HA -0.217 4.132 4.350 -0.002 0.000 0.339 670 E C 0.073 176.134 176.600 -0.897 0.000 0.624 670 E CA 2.145 58.231 56.400 -0.523 0.000 1.405 670 E CB -1.323 28.086 29.700 -0.486 0.000 1.797 670 E HN 1.094 nan 8.360 nan 0.000 0.400 671 W N 0.392 121.401 121.300 -0.485 0.000 2.915 671 W HA 0.668 5.327 4.660 -0.001 0.000 0.337 671 W C -0.836 175.220 176.519 -0.773 0.000 1.102 671 W CA -0.925 56.129 57.345 -0.485 0.000 1.224 671 W CB 1.331 30.602 29.460 -0.315 0.000 1.416 671 W HN 0.120 nan 8.180 nan 0.000 0.503 672 L N 3.108 124.108 121.223 -0.372 0.000 2.372 672 L HA 0.845 5.184 4.340 -0.002 0.000 0.274 672 L C -0.376 176.339 176.870 -0.259 0.000 0.988 672 L CA -0.510 54.041 54.840 -0.481 0.000 0.833 672 L CB 1.105 42.720 42.059 -0.741 0.000 1.236 672 L HN 0.520 nan 8.230 nan 0.000 0.410 673 A N 4.952 127.620 122.820 -0.254 0.000 2.328 673 A HA 0.739 5.058 4.320 -0.002 0.000 0.284 673 A C -0.916 176.500 177.584 -0.281 0.000 1.160 673 A CA -0.414 51.378 52.037 -0.408 0.000 0.818 673 A CB 0.818 19.231 19.000 -0.978 0.000 1.087 673 A HN 0.531 nan 8.150 nan 0.000 0.504 674 V N 2.078 121.840 119.914 -0.253 0.000 2.531 674 V HA 0.641 4.760 4.120 -0.002 0.000 0.301 674 V C 0.666 176.624 176.094 -0.227 0.000 1.034 674 V CA -0.287 61.873 62.300 -0.234 0.000 0.865 674 V CB 1.812 33.446 31.823 -0.315 0.000 0.995 674 V HN 1.138 nan 8.190 nan 0.000 0.424 675 G N 5.410 114.106 108.800 -0.174 0.000 2.319 675 G HA2 0.621 4.580 3.960 -0.002 0.000 0.308 675 G HA3 0.621 4.580 3.960 -0.002 0.000 0.308 675 G C -0.470 174.313 174.900 -0.196 0.000 1.117 675 G CA -0.560 44.453 45.100 -0.144 0.000 0.903 675 G HN 0.401 nan 8.290 nan 0.000 0.436 676 M N 1.611 121.074 119.600 -0.228 0.000 2.478 676 M HA 0.221 4.700 4.480 -0.002 0.000 0.327 676 M C 1.417 177.499 176.300 -0.363 0.000 1.187 676 M CA -0.780 54.325 55.300 -0.324 0.000 1.022 676 M CB 1.738 34.193 32.600 -0.242 0.000 1.629 676 M HN 0.885 nan 8.290 nan 0.000 0.461 677 E N 0.741 120.548 120.200 -0.654 0.000 2.209 677 E HA -0.166 4.183 4.350 -0.002 0.000 0.196 677 E C 1.236 177.732 176.600 -0.174 0.000 0.993 677 E CA 1.921 57.994 56.400 -0.545 0.000 0.819 677 E CB -0.096 29.150 29.700 -0.757 0.000 0.745 677 E HN 0.718 nan 8.360 nan 0.000 0.477 678 S N 0.140 115.757 115.700 -0.139 0.000 2.474 678 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 678 S C 1.527 176.139 174.600 0.019 0.000 0.997 678 S CA 0.836 59.016 58.200 -0.034 0.000 0.949 678 S CB -0.255 62.939 63.200 -0.010 0.000 0.766 678 S HN 0.741 nan 8.310 nan 0.000 0.517 679 S N -1.262 114.440 115.700 0.003 0.000 1.975 679 S HA -0.171 4.298 4.470 -0.002 0.000 0.250 679 S C -0.292 174.364 174.600 0.094 0.000 1.199 679 S CA 0.231 58.475 58.200 0.074 0.000 1.263 679 S CB -2.655 60.628 63.200 0.139 0.000 1.561 679 S HN 0.520 nan 8.310 nan 0.000 0.589 680 N N 1.672 120.392 118.700 0.034 0.000 2.518 680 N HA 0.555 5.294 4.740 -0.002 0.000 0.266 680 N C -0.519 174.935 175.510 -0.094 0.000 1.196 680 N CA 0.314 53.343 53.050 -0.034 0.000 0.947 680 N CB 1.348 39.809 38.487 -0.044 0.000 1.098 680 N HN 0.430 nan 8.380 nan 0.000 0.450 681 V N 2.174 121.991 119.914 -0.161 0.000 2.398 681 V HA 0.293 4.412 4.120 -0.002 0.000 0.286 681 V C 0.040 175.993 176.094 -0.235 0.000 1.026 681 V CA -0.601 61.564 62.300 -0.226 0.000 0.868 681 V CB 1.097 32.690 31.823 -0.383 0.000 0.982 681 V HN 0.546 nan 8.190 nan 0.000 0.443 682 E N 3.658 123.751 120.200 -0.179 0.000 2.199 682 E HA 0.536 4.885 4.350 -0.002 0.000 0.269 682 E C -1.411 175.131 176.600 -0.096 0.000 0.899 682 E CA -0.716 55.633 56.400 -0.086 0.000 0.772 682 E CB 2.852 32.562 29.700 0.016 0.000 1.155 682 E HN 0.393 nan 8.360 nan 0.000 0.408 683 V N 4.398 124.301 119.914 -0.020 0.000 2.293 683 V HA 0.242 4.361 4.120 -0.002 0.000 0.275 683 V C 0.080 176.280 176.094 0.177 0.000 1.021 683 V CA -0.621 61.681 62.300 0.003 0.000 0.815 683 V CB 0.412 32.204 31.823 -0.052 0.000 1.025 683 V HN 0.510 nan 8.190 nan 0.000 0.448 684 L N 4.002 125.277 121.223 0.088 0.000 2.349 684 L HA 0.421 4.760 4.340 -0.002 0.000 0.275 684 L C 0.483 177.423 176.870 0.117 0.000 1.115 684 L CA -0.328 54.554 54.840 0.071 0.000 0.820 684 L CB 0.462 42.464 42.059 -0.095 0.000 1.135 684 L HN 0.627 nan 8.230 nan 0.000 0.445 685 H N 2.936 121.976 119.070 -0.050 0.000 2.782 685 H HA 0.266 4.821 4.556 -0.001 0.000 0.285 685 H C -0.240 174.861 175.328 -0.379 0.000 1.093 685 H CA -1.044 54.725 56.048 -0.465 0.000 1.410 685 H CB 1.183 30.703 29.762 -0.404 0.000 1.439 685 H HN 0.498 nan 8.280 nan 0.000 0.469 686 V N 3.179 122.896 119.914 -0.328 0.000 2.585 686 V HA 0.008 4.127 4.120 -0.002 0.000 0.296 686 V C 0.442 176.431 176.094 -0.175 0.000 1.035 686 V CA 0.297 62.460 62.300 -0.228 0.000 1.084 686 V CB 0.353 32.031 31.823 -0.243 0.000 0.953 686 V HN 1.223 nan 8.190 nan 0.000 0.483 687 N N 1.361 120.048 118.700 -0.022 0.000 2.850 687 N HA -0.152 4.588 4.740 -0.002 0.000 0.249 687 N C -0.469 174.954 175.510 -0.144 0.000 1.060 687 N CA 1.202 54.227 53.050 -0.042 0.000 0.825 687 N CB -0.581 37.878 38.487 -0.046 0.000 1.132 687 N HN 0.829 nan 8.380 nan 0.000 0.564 688 K N -0.747 119.539 120.400 -0.191 0.000 2.482 688 K HA 0.392 4.711 4.320 -0.002 0.000 0.257 688 K C -2.014 174.542 176.600 -0.074 0.000 0.969 688 K CA -1.405 54.738 56.287 -0.240 0.000 0.842 688 K CB 1.618 33.734 32.500 -0.641 0.000 1.359 688 K HN -0.252 nan 8.250 nan 0.000 0.441 689 P HA 0.001 nan 4.420 nan 0.000 0.245 689 P C -0.319 177.021 177.300 0.067 0.000 1.206 689 P CA 0.526 63.640 63.100 0.022 0.000 0.781 689 P CB 0.288 31.992 31.700 0.008 0.000 0.994 690 D N 0.733 121.205 120.400 0.119 0.000 2.384 690 D HA 0.420 5.059 4.640 -0.002 0.000 0.250 690 D C -0.101 176.293 176.300 0.157 0.000 1.029 690 D CA -0.534 53.575 54.000 0.181 0.000 0.990 690 D CB 2.083 43.092 40.800 0.347 0.000 1.175 690 D HN 0.128 nan 8.370 nan 0.000 0.532 691 K N -1.482 118.951 120.400 0.055 0.000 2.615 691 K HA 0.430 4.750 4.320 -0.002 0.000 0.291 691 K C -1.738 174.715 176.600 -0.245 0.000 1.017 691 K CA -0.956 55.336 56.287 0.008 0.000 0.882 691 K CB 0.781 33.341 32.500 0.099 0.000 1.522 691 K HN 0.322 nan 8.250 nan 0.000 0.412 692 Y N 1.008 121.308 120.300 -0.001 0.000 2.360 692 Y HA 0.303 4.852 4.550 -0.002 0.000 0.337 692 Y C -0.245 175.651 175.900 -0.006 0.000 1.039 692 Y CA -0.516 57.566 58.100 -0.030 0.000 1.109 692 Y CB 2.284 40.664 38.460 -0.133 0.000 1.201 692 Y HN 0.360 nan 8.280 nan 0.000 0.458 693 Q N 4.123 124.036 119.800 0.188 0.000 2.316 693 Q HA 0.662 5.001 4.340 -0.002 0.000 0.264 693 Q C -1.389 174.563 176.000 -0.080 0.000 0.987 693 Q CA -0.745 55.070 55.803 0.019 0.000 0.852 693 Q CB 2.266 31.030 28.738 0.044 0.000 1.287 693 Q HN 0.576 nan 8.270 nan 0.000 0.448 694 L N 2.053 123.081 121.223 -0.324 0.000 2.346 694 L HA 0.521 4.860 4.340 -0.002 0.000 0.274 694 L C -0.655 176.042 176.870 -0.287 0.000 1.007 694 L CA -0.895 53.797 54.840 -0.245 0.000 0.818 694 L CB 1.372 43.067 42.059 -0.606 0.000 1.284 694 L HN 0.700 nan 8.230 nan 0.000 0.424 695 H N 3.726 123.009 119.070 0.354 0.000 2.380 695 H HA 0.399 4.954 4.556 -0.002 0.000 0.231 695 H C 0.042 175.555 175.328 0.308 0.000 1.415 695 H CA -0.187 56.051 56.048 0.317 0.000 1.433 695 H CB 0.649 30.600 29.762 0.316 0.000 1.544 695 H HN 0.447 nan 8.280 nan 0.000 0.503 696 L N 0.622 122.067 121.223 0.369 0.000 3.069 696 L HA 0.231 4.570 4.340 -0.002 0.000 0.271 696 L C 0.040 176.863 176.870 -0.078 0.000 1.201 696 L CA -0.027 54.871 54.840 0.097 0.000 1.015 696 L CB 0.315 42.301 42.059 -0.122 0.000 1.371 696 L HN 0.544 nan 8.230 nan 0.000 0.574 697 H N -0.035 119.150 119.070 0.191 0.000 2.499 697 H HA 0.284 4.839 4.556 -0.001 0.000 0.340 697 H C -0.187 175.210 175.328 0.115 0.000 1.148 697 H CA -0.272 55.853 56.048 0.129 0.000 1.215 697 H CB 2.179 32.018 29.762 0.128 0.000 1.529 697 H HN 0.043 nan 8.280 nan 0.000 0.510 698 E N 0.500 120.829 120.200 0.215 0.000 2.498 698 E HA 0.129 4.478 4.350 -0.002 0.000 0.203 698 E C 0.106 176.782 176.600 0.127 0.000 1.013 698 E CA -0.032 56.453 56.400 0.143 0.000 0.927 698 E CB 0.975 30.733 29.700 0.098 0.000 1.012 698 E HN 0.252 nan 8.360 nan 0.000 0.482 699 S N -1.072 114.716 115.700 0.145 0.000 2.819 699 S HA 0.291 4.760 4.470 -0.002 0.000 0.299 699 S C -0.819 173.830 174.600 0.082 0.000 1.192 699 S CA -0.927 57.334 58.200 0.103 0.000 0.847 699 S CB 0.681 63.936 63.200 0.090 0.000 1.224 699 S HN 0.215 nan 8.310 nan 0.000 0.537 700 C N 2.344 121.695 119.300 0.086 0.000 2.465 700 C HA 0.193 4.652 4.460 -0.002 0.000 0.402 700 C C 0.479 175.485 174.990 0.027 0.000 1.448 700 C CA -0.569 58.520 59.018 0.118 0.000 1.589 700 C CB -1.360 26.573 27.740 0.323 0.000 2.535 700 C HN 0.483 nan 8.230 nan 0.000 0.600 701 V N 6.934 126.830 119.914 -0.029 0.000 2.356 701 V HA 0.047 4.166 4.120 -0.002 0.000 0.258 701 V C 1.016 177.129 176.094 0.032 0.000 1.065 701 V CA 0.341 62.544 62.300 -0.161 0.000 0.935 701 V CB 0.204 31.910 31.823 -0.194 0.000 1.061 701 V HN 0.816 nan 8.190 nan 0.000 0.484 702 L N 3.312 124.536 121.223 0.001 0.000 2.162 702 L HA 0.088 4.427 4.340 -0.002 0.000 0.205 702 L C 1.180 178.062 176.870 0.020 0.000 1.086 702 L CA 0.908 55.765 54.840 0.028 0.000 0.778 702 L CB 0.024 42.060 42.059 -0.039 0.000 0.928 702 L HN 0.815 nan 8.230 nan 0.000 0.446 703 S N -1.405 114.303 115.700 0.013 0.000 2.685 703 S HA 0.747 5.216 4.470 -0.002 0.000 0.282 703 S C -0.990 173.629 174.600 0.033 0.000 1.159 703 S CA -0.755 57.462 58.200 0.027 0.000 0.833 703 S CB 2.645 65.864 63.200 0.032 0.000 1.151 703 S HN 0.045 nan 8.310 nan 0.000 0.485 704 L N 0.142 121.384 121.223 0.033 0.000 2.672 704 L HA 0.808 5.147 4.340 -0.002 0.000 0.256 704 L C -2.289 174.581 176.870 -0.000 0.000 0.946 704 L CA -0.425 54.431 54.840 0.027 0.000 0.889 704 L CB 2.020 44.064 42.059 -0.026 0.000 1.441 704 L HN 1.036 nan 8.230 nan 0.000 0.418 705 K N 2.987 123.373 120.400 -0.024 0.000 2.571 705 K HA 0.493 4.812 4.320 -0.002 0.000 0.252 705 K C -1.874 174.645 176.600 -0.135 0.000 0.956 705 K CA -0.294 55.964 56.287 -0.049 0.000 0.822 705 K CB 1.108 33.603 32.500 -0.008 0.000 1.286 705 K HN 0.317 nan 8.250 nan 0.000 0.439 706 F N 2.586 122.433 119.950 -0.172 0.000 2.418 706 F HA 0.492 5.018 4.527 -0.002 0.000 0.341 706 F C 1.181 176.715 175.800 -0.443 0.000 1.120 706 F CA 0.428 58.278 58.000 -0.250 0.000 1.232 706 F CB 1.109 39.943 39.000 -0.277 0.000 1.175 706 F HN 0.686 nan 8.300 nan 0.000 0.569 707 A N 3.231 125.757 122.820 -0.490 0.000 2.507 707 A HA 0.015 4.334 4.320 -0.002 0.000 0.235 707 A C 0.555 177.974 177.584 -0.275 0.000 1.070 707 A CA -0.129 51.567 52.037 -0.569 0.000 0.768 707 A CB -0.144 18.182 19.000 -1.123 0.000 1.011 707 A HN 0.861 nan 8.150 nan 0.000 0.502 708 Y N 0.844 121.099 120.300 -0.075 0.000 2.274 708 Y HA -0.266 4.283 4.550 -0.002 0.000 0.290 708 Y C 2.673 178.566 175.900 -0.011 0.000 1.145 708 Y CA 2.154 60.247 58.100 -0.012 0.000 1.203 708 Y CB -0.548 37.925 38.460 0.021 0.000 0.984 708 Y HN 0.829 nan 8.280 nan 0.000 0.533 709 C N -1.592 117.769 119.300 0.101 0.000 2.472 709 C HA 0.426 4.885 4.460 -0.002 0.000 0.278 709 C C 2.291 177.305 174.990 0.040 0.000 1.447 709 C CA 0.158 59.227 59.018 0.086 0.000 1.773 709 C CB -0.953 26.862 27.740 0.125 0.000 1.793 709 C HN 0.774 nan 8.230 nan 0.000 0.544 710 G N 0.845 109.636 108.800 -0.014 0.000 2.184 710 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.264 710 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.264 710 G C 0.859 175.821 174.900 0.104 0.000 0.975 710 G CA 0.782 45.869 45.100 -0.022 0.000 0.642 710 G HN 0.635 nan 8.290 nan 0.000 0.536 711 K N -0.792 119.692 120.400 0.139 0.000 2.365 711 K HA 0.175 4.494 4.320 -0.002 0.000 0.197 711 K C 0.928 177.723 176.600 0.325 0.000 1.042 711 K CA 1.009 57.426 56.287 0.217 0.000 0.987 711 K CB 0.109 32.776 32.500 0.277 0.000 0.779 711 K HN 0.724 nan 8.250 nan 0.000 0.484 712 W N 0.162 121.547 121.300 0.142 0.000 3.074 712 W HA 0.461 5.121 4.660 -0.001 0.000 0.332 712 W C -1.571 175.045 176.519 0.161 0.000 1.253 712 W CA -1.589 55.784 57.345 0.048 0.000 1.180 712 W CB 0.117 29.522 29.460 -0.091 0.000 1.445 712 W HN -0.160 nan 8.180 nan 0.000 0.573 713 F N 0.393 120.275 119.950 -0.114 0.000 2.685 713 F HA 0.803 5.329 4.527 -0.001 0.000 0.315 713 F C -1.035 174.712 175.800 -0.088 0.000 1.126 713 F CA -1.482 56.276 58.000 -0.402 0.000 0.950 713 F CB 0.874 39.258 39.000 -1.026 0.000 1.360 713 F HN 0.419 nan 8.300 nan 0.000 0.469 714 V N -0.072 119.850 119.914 0.014 0.000 2.864 714 V HA 0.942 5.061 4.120 -0.002 0.000 0.314 714 V C -0.629 175.591 176.094 0.210 0.000 1.073 714 V CA -0.284 62.024 62.300 0.014 0.000 0.956 714 V CB 1.125 32.948 31.823 -0.001 0.000 1.023 714 V HN 1.351 nan 8.190 nan 0.000 0.435 715 S N 1.508 117.373 115.700 0.276 0.000 2.568 715 S HA 0.904 5.373 4.470 -0.002 0.000 0.293 715 S C -0.285 174.461 174.600 0.244 0.000 1.089 715 S CA -0.073 58.316 58.200 0.315 0.000 0.945 715 S CB 1.839 65.368 63.200 0.548 0.000 1.077 715 S HN 1.888 nan 8.310 nan 0.000 0.485 716 T N -1.266 113.351 114.554 0.105 0.000 2.876 716 T HA 0.815 5.164 4.350 -0.002 0.000 0.289 716 T C 0.061 174.719 174.700 -0.069 0.000 1.014 716 T CA -0.593 61.562 62.100 0.091 0.000 0.986 716 T CB 1.224 70.131 68.868 0.065 0.000 1.021 716 T HN 1.165 nan 8.240 nan 0.000 0.458 717 G N 0.837 109.653 108.800 0.027 0.000 2.473 717 G HA2 0.473 4.432 3.960 -0.002 0.000 0.321 717 G HA3 0.473 4.432 3.960 -0.002 0.000 0.321 717 G C 0.332 175.255 174.900 0.039 0.000 1.200 717 G CA -1.003 44.066 45.100 -0.052 0.000 0.963 717 G HN 0.894 nan 8.290 nan 0.000 0.483 718 K N -0.265 120.152 120.400 0.029 0.000 2.360 718 K HA -0.106 4.213 4.320 -0.002 0.000 0.201 718 K C 1.391 178.028 176.600 0.062 0.000 1.046 718 K CA 1.683 57.994 56.287 0.040 0.000 0.945 718 K CB 0.169 32.696 32.500 0.045 0.000 0.750 718 K HN 0.559 nan 8.250 nan 0.000 0.464 719 D N -0.272 120.188 120.400 0.101 0.000 2.336 719 D HA -0.071 4.568 4.640 -0.002 0.000 0.229 719 D C -0.366 175.987 176.300 0.088 0.000 1.061 719 D CA 0.146 54.208 54.000 0.103 0.000 0.875 719 D CB -0.169 40.714 40.800 0.139 0.000 0.904 719 D HN 0.157 nan 8.370 nan 0.000 0.525 720 N N -1.215 117.536 118.700 0.084 0.000 2.979 720 N HA -0.150 4.589 4.740 -0.002 0.000 0.234 720 N C -0.788 174.766 175.510 0.074 0.000 0.938 720 N CA 0.363 53.452 53.050 0.065 0.000 0.961 720 N CB -1.678 36.835 38.487 0.043 0.000 1.089 720 N HN 0.370 nan 8.380 nan 0.000 0.576 721 L N 0.665 121.959 121.223 0.118 0.000 2.325 721 L HA 0.586 4.925 4.340 -0.002 0.000 0.278 721 L C 0.036 176.980 176.870 0.125 0.000 1.023 721 L CA -1.014 53.873 54.840 0.080 0.000 0.811 721 L CB 1.491 43.545 42.059 -0.009 0.000 1.249 721 L HN 0.054 nan 8.230 nan 0.000 0.431 722 L N 3.935 125.174 121.223 0.027 0.000 2.280 722 L HA 0.496 4.835 4.340 -0.002 0.000 0.287 722 L C -0.811 175.967 176.870 -0.154 0.000 1.023 722 L CA -0.001 54.835 54.840 -0.006 0.000 0.819 722 L CB 0.860 42.893 42.059 -0.042 0.000 1.212 722 L HN 0.465 nan 8.230 nan 0.000 0.420 723 N N 4.117 122.662 118.700 -0.258 0.000 2.362 723 N HA 0.727 5.466 4.740 -0.002 0.000 0.298 723 N C -0.960 173.948 175.510 -1.004 0.000 1.048 723 N CA -0.368 52.257 53.050 -0.708 0.000 0.858 723 N CB 2.152 40.089 38.487 -0.917 0.000 1.218 723 N HN 0.746 nan 8.380 nan 0.000 0.488 724 A N 1.646 123.624 122.820 -1.402 0.000 2.317 724 A HA 0.752 5.071 4.320 -0.002 0.000 0.327 724 A C -1.356 175.471 177.584 -1.263 0.000 1.178 724 A CA -0.547 50.685 52.037 -1.342 0.000 0.817 724 A CB 0.549 18.321 19.000 -2.047 0.000 1.189 724 A HN 0.677 nan 8.150 nan 0.000 0.489 725 W N 0.854 121.664 121.300 -0.818 0.000 2.883 725 W HA 0.628 5.287 4.660 -0.002 0.000 0.335 725 W C 0.177 176.280 176.519 -0.692 0.000 1.083 725 W CA -0.681 56.129 57.345 -0.893 0.000 1.233 725 W CB 1.575 30.099 29.460 -1.560 0.000 1.412 725 W HN 0.718 nan 8.180 nan 0.000 0.490 726 R N 1.260 121.598 120.500 -0.270 0.000 2.438 726 R HA 0.410 4.749 4.340 -0.002 0.000 0.287 726 R C -0.093 175.964 176.300 -0.405 0.000 1.077 726 R CA 0.202 56.124 56.100 -0.297 0.000 1.034 726 R CB 0.470 30.538 30.300 -0.387 0.000 0.993 726 R HN 0.410 nan 8.270 nan 0.000 0.459 727 T N 7.603 122.013 114.554 -0.240 0.000 2.869 727 T HA 0.222 4.571 4.350 -0.002 0.000 0.295 727 T C -1.700 172.535 174.700 -0.776 0.000 0.987 727 T CA -1.059 60.862 62.100 -0.299 0.000 1.109 727 T CB 1.425 70.311 68.868 0.031 0.000 0.932 727 T HN 0.582 nan 8.240 nan 0.000 0.518 728 P HA 0.093 nan 4.420 nan 0.000 0.245 728 P C 0.694 177.215 177.300 -1.298 0.000 1.199 728 P CA 0.337 62.658 63.100 -1.299 0.000 0.807 728 P CB 0.044 30.321 31.700 -2.372 0.000 1.002 729 Y N -1.813 117.843 120.300 -1.074 0.000 2.511 729 Y HA 0.555 5.104 4.550 -0.001 0.000 0.279 729 Y C 1.427 176.980 175.900 -0.579 0.000 1.157 729 Y CA -0.113 57.167 58.100 -1.367 0.000 1.300 729 Y CB -1.061 36.822 38.460 -0.962 0.000 1.052 729 Y HN -0.019 nan 8.280 nan 0.000 0.529 730 G N 0.729 109.244 108.800 -0.475 0.000 2.182 730 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.248 730 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.248 730 G C 0.337 175.345 174.900 0.180 0.000 1.042 730 G CA -0.193 44.863 45.100 -0.074 0.000 0.775 730 G HN 0.963 nan 8.290 nan 0.000 0.501 731 A N -0.083 122.580 122.820 -0.261 0.000 2.565 731 A HA 0.548 4.867 4.320 -0.002 0.000 0.237 731 A C 1.092 178.598 177.584 -0.129 0.000 1.053 731 A CA 1.225 52.945 52.037 -0.528 0.000 0.755 731 A CB 0.458 18.830 19.000 -1.046 0.000 0.980 731 A HN 1.703 nan 8.150 nan 0.000 0.506 732 S N 2.025 117.709 115.700 -0.026 0.000 2.400 732 S HA 0.327 4.796 4.470 -0.002 0.000 0.295 732 S C 0.996 175.365 174.600 -0.386 0.000 1.113 732 S CA -0.564 57.395 58.200 -0.402 0.000 1.064 732 S CB -0.493 62.349 63.200 -0.597 0.000 0.990 732 S HN 0.502 nan 8.310 nan 0.000 0.502 733 I N 4.605 124.867 120.570 -0.515 0.000 2.480 733 I HA 0.162 4.331 4.170 -0.002 0.000 0.251 733 I C 0.192 176.109 176.117 -0.334 0.000 1.124 733 I CA 0.478 61.524 61.300 -0.423 0.000 1.444 733 I CB 0.107 37.795 38.000 -0.520 0.000 1.098 733 I HN 0.733 nan 8.210 nan 0.000 0.428 734 F N -1.213 118.468 119.950 -0.449 0.000 2.773 734 F HA 0.635 5.161 4.527 -0.002 0.000 0.314 734 F C -1.542 173.975 175.800 -0.471 0.000 1.160 734 F CA -1.248 56.505 58.000 -0.410 0.000 0.920 734 F CB 0.945 39.701 39.000 -0.406 0.000 1.323 734 F HN -0.276 nan 8.300 nan 0.000 0.457 735 Q N 0.964 120.741 119.800 -0.038 0.000 2.345 735 Q HA 0.593 4.932 4.340 -0.002 0.000 0.275 735 Q C -1.656 174.332 176.000 -0.020 0.000 1.063 735 Q CA -1.167 54.550 55.803 -0.143 0.000 0.819 735 Q CB 2.557 31.141 28.738 -0.256 0.000 1.356 735 Q HN 0.828 nan 8.270 nan 0.000 0.418 736 S N 1.696 117.381 115.700 -0.026 0.000 2.561 736 S HA 0.374 4.843 4.470 -0.002 0.000 0.303 736 S C -1.284 173.307 174.600 -0.014 0.000 1.110 736 S CA -0.666 57.513 58.200 -0.035 0.000 1.034 736 S CB 0.941 64.110 63.200 -0.053 0.000 1.010 736 S HN 0.484 nan 8.310 nan 0.000 0.482 737 K N 4.011 124.405 120.400 -0.011 0.000 2.253 737 K HA 0.322 4.641 4.320 -0.002 0.000 0.277 737 K C -0.120 176.494 176.600 0.024 0.000 1.053 737 K CA -0.300 55.989 56.287 0.003 0.000 0.892 737 K CB 0.611 33.105 32.500 -0.010 0.000 1.102 737 K HN 0.727 nan 8.250 nan 0.000 0.469 738 E N 0.642 120.867 120.200 0.041 0.000 2.330 738 E HA 0.039 4.388 4.350 -0.002 0.000 0.256 738 E C 0.965 177.579 176.600 0.023 0.000 1.146 738 E CA -0.284 56.140 56.400 0.040 0.000 0.945 738 E CB 0.994 30.732 29.700 0.063 0.000 1.182 738 E HN 0.681 nan 8.360 nan 0.000 0.480 739 S N -0.564 115.144 115.700 0.013 0.000 2.481 739 S HA -0.034 4.435 4.470 -0.002 0.000 0.231 739 S C 0.874 175.482 174.600 0.014 0.000 0.996 739 S CA 0.488 58.693 58.200 0.008 0.000 0.942 739 S CB 0.171 63.371 63.200 -0.000 0.000 0.768 739 S HN 0.300 nan 8.310 nan 0.000 0.520 740 S N -0.337 115.374 115.700 0.019 0.000 2.688 740 S HA 0.550 5.019 4.470 -0.002 0.000 0.275 740 S C -0.659 173.958 174.600 0.028 0.000 1.175 740 S CA -0.310 57.902 58.200 0.021 0.000 0.818 740 S CB 1.200 64.409 63.200 0.016 0.000 1.157 740 S HN 0.397 nan 8.310 nan 0.000 0.482 741 S N 0.713 116.428 115.700 0.025 0.000 2.599 741 S HA 0.167 4.637 4.470 -0.002 0.000 0.303 741 S C -0.509 174.107 174.600 0.026 0.000 1.267 741 S CA -0.021 58.194 58.200 0.025 0.000 1.055 741 S CB -0.448 62.758 63.200 0.010 0.000 0.790 741 S HN 0.617 nan 8.310 nan 0.000 0.500 742 V N 7.790 127.724 119.914 0.034 0.000 2.293 742 V HA 0.271 4.390 4.120 -0.002 0.000 0.275 742 V C 0.395 176.501 176.094 0.020 0.000 1.021 742 V CA -0.541 61.783 62.300 0.039 0.000 0.815 742 V CB 1.063 32.925 31.823 0.066 0.000 1.025 742 V HN 0.817 nan 8.190 nan 0.000 0.448 743 L N 3.288 124.516 121.223 0.008 0.000 2.375 743 L HA 0.244 4.583 4.340 -0.002 0.000 0.215 743 L C 1.079 177.947 176.870 -0.004 0.000 1.108 743 L CA 0.880 55.710 54.840 -0.016 0.000 0.830 743 L CB -0.201 41.846 42.059 -0.021 0.000 0.959 743 L HN 0.868 nan 8.230 nan 0.000 0.457 744 S N -1.929 113.784 115.700 0.022 0.000 2.588 744 S HA 0.739 5.208 4.470 -0.002 0.000 0.269 744 S C -0.749 173.886 174.600 0.059 0.000 1.157 744 S CA -0.910 57.313 58.200 0.038 0.000 0.824 744 S CB 1.779 65.003 63.200 0.040 0.000 1.126 744 S HN 0.174 nan 8.310 nan 0.000 0.464 745 C N -0.384 118.958 119.300 0.070 0.000 3.311 745 C HA 0.936 5.395 4.460 -0.002 0.000 0.325 745 C C -1.903 173.147 174.990 0.100 0.000 1.352 745 C CA -0.487 58.584 59.018 0.088 0.000 1.308 745 C CB 0.802 28.590 27.740 0.080 0.000 1.619 745 C HN 1.079 nan 8.230 nan 0.000 0.469 746 D N -0.219 120.254 120.400 0.122 0.000 2.661 746 D HA 0.730 5.369 4.640 -0.002 0.000 0.228 746 D C -1.338 175.062 176.300 0.168 0.000 1.210 746 D CA -0.356 53.730 54.000 0.143 0.000 0.826 746 D CB 1.930 42.829 40.800 0.165 0.000 1.542 746 D HN 0.747 nan 8.370 nan 0.000 0.447 747 I N 1.559 122.242 120.570 0.188 0.000 2.474 747 I HA 0.291 4.460 4.170 -0.002 0.000 0.294 747 I C 0.617 176.939 176.117 0.342 0.000 1.005 747 I CA -0.785 60.655 61.300 0.234 0.000 1.113 747 I CB 1.874 39.952 38.000 0.129 0.000 1.289 747 I HN 0.350 nan 8.210 nan 0.000 0.436 748 S N 4.241 120.129 115.700 0.313 0.000 2.584 748 S HA 0.139 4.609 4.470 -0.002 0.000 0.270 748 S C 1.061 175.741 174.600 0.135 0.000 1.346 748 S CA -0.838 57.510 58.200 0.247 0.000 1.018 748 S CB 1.450 64.822 63.200 0.287 0.000 0.899 748 S HN 0.409 nan 8.310 nan 0.000 0.542 749 V N 1.562 121.370 119.914 -0.177 0.000 2.594 749 V HA -0.147 3.972 4.120 -0.002 0.000 0.253 749 V C 1.908 177.836 176.094 -0.276 0.000 1.069 749 V CA 2.152 64.025 62.300 -0.712 0.000 1.082 749 V CB -1.251 30.219 31.823 -0.589 0.000 0.680 749 V HN 1.031 nan 8.190 nan 0.000 0.469 750 D N -1.880 118.502 120.400 -0.030 0.000 2.340 750 D HA -0.043 4.596 4.640 -0.002 0.000 0.220 750 D C 0.684 177.064 176.300 0.133 0.000 1.039 750 D CA 0.346 54.376 54.000 0.050 0.000 0.866 750 D CB -0.292 40.554 40.800 0.077 0.000 0.913 750 D HN 0.332 nan 8.370 nan 0.000 0.523 751 D N -0.242 120.287 120.400 0.215 0.000 3.077 751 D HA -0.189 4.450 4.640 -0.002 0.000 0.217 751 D C 0.798 177.334 176.300 0.393 0.000 1.162 751 D CA 0.873 55.081 54.000 0.347 0.000 0.943 751 D CB -0.979 40.046 40.800 0.375 0.000 1.122 751 D HN 0.445 nan 8.370 nan 0.000 0.413 752 K N -1.167 119.346 120.400 0.188 0.000 2.361 752 K HA 0.027 4.346 4.320 -0.002 0.000 0.196 752 K C 0.162 176.439 176.600 -0.538 0.000 1.039 752 K CA 0.684 56.894 56.287 -0.129 0.000 1.001 752 K CB 0.485 32.795 32.500 -0.318 0.000 0.795 752 K HN 0.228 nan 8.250 nan 0.000 0.495 753 Y N -0.126 120.290 120.300 0.194 0.000 2.492 753 Y HA 0.433 4.983 4.550 -0.001 0.000 0.346 753 Y C -0.431 175.580 175.900 0.186 0.000 0.997 753 Y CA -1.096 57.095 58.100 0.153 0.000 1.025 753 Y CB 1.544 40.063 38.460 0.098 0.000 1.263 753 Y HN -0.225 nan 8.280 nan 0.000 0.454 754 I N 3.066 123.840 120.570 0.340 0.000 2.433 754 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 754 I C -1.046 175.256 176.117 0.308 0.000 1.001 754 I CA -1.037 60.429 61.300 0.275 0.000 1.119 754 I CB 1.748 39.850 38.000 0.170 0.000 1.289 754 I HN 0.244 nan 8.210 nan 0.000 0.438 755 V N 4.299 124.350 119.914 0.229 0.000 2.459 755 V HA 0.551 4.670 4.120 -0.002 0.000 0.295 755 V C 0.096 176.290 176.094 0.167 0.000 1.029 755 V CA -0.445 61.963 62.300 0.179 0.000 0.874 755 V CB 2.023 33.910 31.823 0.108 0.000 0.985 755 V HN 0.874 nan 8.190 nan 0.000 0.438 756 T N 1.127 115.783 114.554 0.170 0.000 2.912 756 T HA 0.778 5.127 4.350 -0.002 0.000 0.288 756 T C 0.044 174.784 174.700 0.066 0.000 1.030 756 T CA -0.570 61.608 62.100 0.130 0.000 1.020 756 T CB 1.895 70.870 68.868 0.178 0.000 1.056 756 T HN 0.909 nan 8.240 nan 0.000 0.480 757 G N 0.299 109.128 108.800 0.049 0.000 2.371 757 G HA2 0.526 4.485 3.960 -0.002 0.000 0.326 757 G HA3 0.526 4.485 3.960 -0.002 0.000 0.326 757 G C -0.704 174.206 174.900 0.015 0.000 1.127 757 G CA -0.635 44.476 45.100 0.019 0.000 0.885 757 G HN 0.828 nan 8.290 nan 0.000 0.477 758 S N 0.098 115.798 115.700 -0.000 0.000 2.532 758 S HA 0.567 5.036 4.470 -0.002 0.000 0.301 758 S C 1.451 176.054 174.600 0.005 0.000 1.083 758 S CA 0.064 58.267 58.200 0.005 0.000 1.025 758 S CB 1.503 64.702 63.200 -0.001 0.000 1.056 758 S HN 0.859 nan 8.310 nan 0.000 0.494 759 G N 1.601 110.407 108.800 0.010 0.000 2.559 759 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.216 759 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.216 759 G C 0.475 175.385 174.900 0.016 0.000 1.126 759 G CA 0.281 45.389 45.100 0.013 0.000 0.778 759 G HN 0.711 nan 8.290 nan 0.000 0.543 760 D N 0.532 120.939 120.400 0.012 0.000 2.370 760 D HA 0.150 4.789 4.640 -0.002 0.000 0.230 760 D C 0.604 176.912 176.300 0.014 0.000 1.143 760 D CA -0.051 53.956 54.000 0.012 0.000 0.834 760 D CB -0.102 40.701 40.800 0.005 0.000 0.944 760 D HN 0.227 nan 8.370 nan 0.000 0.504 761 K N 0.063 120.473 120.400 0.017 0.000 3.167 761 K HA -0.219 4.100 4.320 -0.002 0.000 0.272 761 K C -0.005 176.621 176.600 0.043 0.000 1.137 761 K CA 0.637 56.942 56.287 0.030 0.000 0.800 761 K CB -1.336 31.192 32.500 0.046 0.000 1.253 761 K HN 0.400 nan 8.250 nan 0.000 0.497 762 K N -1.680 118.724 120.400 0.007 0.000 2.548 762 K HA 0.805 5.124 4.320 -0.002 0.000 0.282 762 K C -1.424 175.133 176.600 -0.071 0.000 1.006 762 K CA -0.762 55.504 56.287 -0.035 0.000 0.892 762 K CB 2.064 34.527 32.500 -0.061 0.000 1.499 762 K HN 0.040 nan 8.250 nan 0.000 0.433 763 A N 0.710 123.433 122.820 -0.161 0.000 2.384 763 A HA 0.752 5.071 4.320 -0.002 0.000 0.312 763 A C -1.044 176.420 177.584 -0.201 0.000 1.113 763 A CA -0.731 51.214 52.037 -0.154 0.000 0.779 763 A CB 1.898 20.787 19.000 -0.186 0.000 1.307 763 A HN 0.624 nan 8.150 nan 0.000 0.436 764 T N 0.784 115.256 114.554 -0.138 0.000 2.841 764 T HA 0.543 4.892 4.350 -0.002 0.000 0.283 764 T C -0.736 173.862 174.700 -0.170 0.000 1.000 764 T CA -0.336 61.634 62.100 -0.217 0.000 0.977 764 T CB 1.391 70.097 68.868 -0.270 0.000 0.979 764 T HN 0.491 nan 8.240 nan 0.000 0.446 765 V N 3.719 123.496 119.914 -0.228 0.000 2.394 765 V HA 0.463 4.582 4.120 -0.002 0.000 0.282 765 V C -1.125 174.882 176.094 -0.145 0.000 1.031 765 V CA -0.789 61.453 62.300 -0.096 0.000 0.881 765 V CB 0.571 32.328 31.823 -0.109 0.000 0.982 765 V HN 0.813 nan 8.190 nan 0.000 0.451 766 Y N 1.970 122.288 120.300 0.030 0.000 2.393 766 Y HA 0.437 4.986 4.550 -0.002 0.000 0.341 766 Y C 0.380 176.311 175.900 0.052 0.000 0.988 766 Y CA -0.614 57.468 58.100 -0.029 0.000 1.078 766 Y CB 1.718 40.111 38.460 -0.112 0.000 1.203 766 Y HN 0.624 nan 8.280 nan 0.000 0.453 767 E N 2.481 122.753 120.200 0.121 0.000 2.229 767 E HA 0.349 4.698 4.350 -0.002 0.000 0.283 767 E C -1.248 175.232 176.600 -0.200 0.000 1.030 767 E CA -0.531 55.840 56.400 -0.049 0.000 0.836 767 E CB 0.884 30.574 29.700 -0.017 0.000 1.068 767 E HN 0.446 nan 8.360 nan 0.000 0.401 768 V N 6.584 126.323 119.914 -0.292 0.000 2.405 768 V HA 0.095 4.214 4.120 -0.002 0.000 0.264 768 V C 0.203 175.985 176.094 -0.521 0.000 1.048 768 V CA -0.380 61.667 62.300 -0.422 0.000 0.966 768 V CB 0.338 31.950 31.823 -0.351 0.000 1.015 768 V HN 0.588 nan 8.190 nan 0.000 0.477 769 I N 6.173 126.446 120.570 -0.494 0.000 2.315 769 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 769 I C -0.032 175.860 176.117 -0.376 0.000 1.006 769 I CA -0.435 60.693 61.300 -0.288 0.000 1.265 769 I CB 0.319 38.259 38.000 -0.100 0.000 1.387 769 I HN 0.466 nan 8.210 nan 0.000 0.475 770 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 770 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 770 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 770 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758