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 1tue_1_D DATA FIRST_RESID 428 DATA SEQUENCE NMSQWIRFRC SKIDEGGDWR PIVQFLRYQQ IEFITFLGAL KSFLKGTPKK DATA SEQUENCE NCLVFCGPAN TGKSYFGMSF IHFIQGAVIS FVNSTSHFWL EPLTDTKVAM DATA SEQUENCE LDDATTTCWT YFDTYMRNAL DGNPISIDRK HKPLIQLKCP PILLTTNIHP DATA SEQUENCE AKDNRWPYLE SRITVFEFPN AFPFDKNGNP VYEINDKNWK CFFERTWSRL DATA SEQUENCE DL 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 428 N HA 0.000 nan 4.740 nan 0.000 0.220 428 N C 0.000 175.584 175.510 0.123 0.000 1.280 428 N CA 0.000 53.084 53.050 0.056 0.000 0.885 428 N CB 0.000 38.517 38.487 0.049 0.000 1.341 429 M N 0.532 120.193 119.600 0.102 0.000 2.108 429 M HA 0.001 4.481 4.480 0.000 0.000 0.261 429 M C 1.907 178.357 176.300 0.251 0.000 1.066 429 M CA 2.380 57.778 55.300 0.164 0.000 1.107 429 M CB -0.864 31.795 32.600 0.099 0.000 1.356 429 M HN 0.681 nan 8.290 nan 0.000 0.406 430 S N -0.488 115.338 115.700 0.211 0.000 2.359 430 S HA -0.243 4.227 4.470 0.000 0.000 0.224 430 S C 1.863 176.717 174.600 0.423 0.000 1.035 430 S CA 1.940 60.334 58.200 0.324 0.000 1.018 430 S CB -0.303 63.038 63.200 0.236 0.000 0.876 430 S HN 0.735 nan 8.310 nan 0.000 0.448 431 Q N -0.553 119.424 119.800 0.296 0.000 2.124 431 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 431 Q C 2.013 178.185 176.000 0.287 0.000 0.977 431 Q CA 1.452 57.404 55.803 0.249 0.000 0.850 431 Q CB -0.363 28.483 28.738 0.179 0.000 0.901 431 Q HN 0.780 nan 8.270 nan 0.000 0.429 432 W N 1.351 122.719 121.300 0.113 0.000 2.355 432 W HA -0.189 4.471 4.660 0.000 0.000 0.309 432 W C 1.637 178.210 176.519 0.090 0.000 1.206 432 W CA 1.181 58.587 57.345 0.102 0.000 1.284 432 W CB -0.102 29.377 29.460 0.031 0.000 1.145 432 W HN 0.113 nan 8.180 nan 0.000 0.502 433 I N 0.448 121.096 120.570 0.131 0.000 2.226 433 I HA -0.335 3.835 4.170 0.000 0.000 0.245 433 I C 2.697 178.780 176.117 -0.057 0.000 1.100 433 I CA 1.560 62.853 61.300 -0.012 0.000 1.374 433 I CB -0.743 37.380 38.000 0.205 0.000 1.057 433 I HN -0.069 nan 8.210 nan 0.000 0.413 434 R N 0.611 121.139 120.500 0.047 0.000 2.083 434 R HA -0.247 4.093 4.340 0.000 0.000 0.237 434 R C 2.397 178.637 176.300 -0.099 0.000 1.137 434 R CA 1.930 57.979 56.100 -0.086 0.000 0.951 434 R CB -0.414 29.870 30.300 -0.026 0.000 0.851 434 R HN 0.264 nan 8.270 nan 0.000 0.434 435 F N 1.483 121.284 119.950 -0.250 0.000 2.102 435 F HA -0.160 4.367 4.527 0.000 0.000 0.298 435 F C 2.100 177.602 175.800 -0.497 0.000 1.105 435 F CA 1.408 59.198 58.000 -0.350 0.000 1.239 435 F CB -0.161 38.611 39.000 -0.380 0.000 0.991 435 F HN -0.078 nan 8.300 nan 0.000 0.474 436 R N 0.198 120.150 120.500 -0.914 0.000 2.083 436 R HA -0.204 4.136 4.340 0.000 0.000 0.237 436 R C 2.403 178.309 176.300 -0.657 0.000 1.137 436 R CA 1.680 57.162 56.100 -1.029 0.000 0.951 436 R CB -1.897 27.674 30.300 -1.215 0.000 0.851 436 R HN 0.394 nan 8.270 nan 0.000 0.434 437 C N 0.729 119.806 119.300 -0.372 0.000 2.425 437 C HA -0.096 4.364 4.460 0.000 0.000 0.277 437 C C 3.042 177.927 174.990 -0.175 0.000 1.280 437 C CA 1.282 60.224 59.018 -0.127 0.000 1.744 437 C CB -1.115 26.620 27.740 -0.008 0.000 1.989 437 C HN 0.635 nan 8.230 nan 0.000 0.491 438 S N 0.965 116.514 115.700 -0.252 0.000 2.419 438 S HA -0.154 4.316 4.470 0.000 0.000 0.233 438 S C 1.518 175.970 174.600 -0.247 0.000 1.016 438 S CA 1.254 59.330 58.200 -0.208 0.000 0.974 438 S CB -0.453 62.652 63.200 -0.159 0.000 0.786 438 S HN 0.694 nan 8.310 nan 0.000 0.492 439 K N 0.376 120.536 120.400 -0.401 0.000 2.444 439 K HA 0.348 4.668 4.320 0.000 0.000 0.193 439 K C -0.018 176.452 176.600 -0.217 0.000 1.024 439 K CA 0.165 56.237 56.287 -0.358 0.000 1.077 439 K CB 0.055 32.216 32.500 -0.566 0.000 0.833 439 K HN 0.471 nan 8.250 nan 0.000 0.517 440 I N 1.383 121.861 120.570 -0.153 0.000 2.493 440 I HA 0.103 4.273 4.170 0.000 0.000 0.298 440 I C -0.160 175.958 176.117 0.002 0.000 0.998 440 I CA -0.986 60.288 61.300 -0.044 0.000 1.137 440 I CB 1.653 39.674 38.000 0.035 0.000 1.310 440 I HN -0.110 nan 8.210 nan 0.000 0.445 441 D N 4.976 125.392 120.400 0.027 0.000 2.443 441 D HA 0.064 4.704 4.640 0.000 0.000 0.239 441 D C 0.069 176.400 176.300 0.052 0.000 1.136 441 D CA 0.345 54.364 54.000 0.032 0.000 0.879 441 D CB 0.730 41.554 40.800 0.040 0.000 1.195 441 D HN 0.448 nan 8.370 nan 0.000 0.443 442 E N -0.506 119.717 120.200 0.037 0.000 2.369 442 E HA 0.410 4.760 4.350 0.000 0.000 0.255 442 E C 0.949 177.579 176.600 0.050 0.000 1.172 442 E CA -0.058 56.368 56.400 0.043 0.000 0.932 442 E CB 0.640 30.355 29.700 0.025 0.000 1.040 442 E HN 0.602 nan 8.360 nan 0.000 0.454 443 G N 0.475 109.308 108.800 0.054 0.000 2.148 443 G HA2 -0.175 3.785 3.960 0.000 0.000 0.203 443 G HA3 -0.175 3.785 3.960 0.000 0.000 0.203 443 G C 0.428 175.370 174.900 0.070 0.000 0.993 443 G CA -0.313 44.819 45.100 0.053 0.000 0.661 443 G HN 0.761 nan 8.290 nan 0.000 0.518 444 G N -0.714 108.141 108.800 0.090 0.000 2.553 444 G HA2 0.524 4.484 3.960 0.000 0.000 0.278 444 G HA3 0.524 4.484 3.960 0.000 0.000 0.278 444 G C -0.618 174.351 174.900 0.115 0.000 1.349 444 G CA 0.560 45.725 45.100 0.109 0.000 1.037 444 G HN 0.620 nan 8.290 nan 0.000 0.508 445 D N -1.861 118.621 120.400 0.137 0.000 2.891 445 D HA 0.105 4.745 4.640 0.000 0.000 0.224 445 D C 0.786 177.221 176.300 0.226 0.000 1.321 445 D CA -0.867 53.236 54.000 0.172 0.000 0.929 445 D CB 0.660 41.532 40.800 0.121 0.000 1.551 445 D HN 0.394 nan 8.370 nan 0.000 0.574 446 W N 5.785 127.093 121.300 0.014 0.000 2.519 446 W HA 0.047 4.707 4.660 0.000 0.000 0.266 446 W C 0.874 177.384 176.519 -0.015 0.000 1.253 446 W CA 0.286 57.644 57.345 0.020 0.000 1.274 446 W CB -0.602 28.872 29.460 0.022 0.000 1.114 446 W HN 0.385 nan 8.180 nan 0.000 0.596 447 R N 1.114 121.509 120.500 -0.175 0.000 2.096 447 R HA -0.154 4.186 4.340 0.000 0.000 0.240 447 R C -0.065 176.044 176.300 -0.318 0.000 1.139 447 R CA 2.300 58.150 56.100 -0.418 0.000 0.952 447 R CB -2.051 28.158 30.300 -0.150 0.000 0.854 447 R HN 0.172 nan 8.270 nan 0.000 0.436 448 P HA -0.131 nan 4.420 nan 0.000 0.218 448 P C 1.242 178.417 177.300 -0.209 0.000 1.148 448 P CA 1.264 64.322 63.100 -0.069 0.000 0.822 448 P CB -0.097 31.647 31.700 0.073 0.000 0.784 449 I N -1.204 119.232 120.570 -0.225 0.000 2.163 449 I HA -0.191 3.979 4.170 0.000 0.000 0.240 449 I C 2.197 178.143 176.117 -0.286 0.000 1.081 449 I CA 1.301 62.463 61.300 -0.231 0.000 1.353 449 I CB -0.807 36.951 38.000 -0.404 0.000 1.054 449 I HN -0.183 nan 8.210 nan 0.000 0.407 450 V N 0.467 120.133 119.914 -0.414 0.000 2.343 450 V HA -0.311 3.809 4.120 0.000 0.000 0.247 450 V C 2.403 178.211 176.094 -0.478 0.000 1.051 450 V CA 1.844 63.843 62.300 -0.501 0.000 1.036 450 V CB -0.898 30.330 31.823 -0.991 0.000 0.654 450 V HN 0.470 nan 8.190 nan 0.000 0.451 451 Q N -1.043 118.446 119.800 -0.519 0.000 2.084 451 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 451 Q C 2.176 177.708 176.000 -0.780 0.000 0.978 451 Q CA 2.013 57.470 55.803 -0.577 0.000 0.844 451 Q CB -0.313 28.097 28.738 -0.547 0.000 0.898 451 Q HN 0.645 nan 8.270 nan 0.000 0.426 452 F N 1.308 120.615 119.950 -1.071 0.000 2.126 452 F HA -0.206 4.321 4.527 0.000 0.000 0.299 452 F C 1.719 177.180 175.800 -0.564 0.000 1.096 452 F CA 1.282 58.754 58.000 -0.879 0.000 1.255 452 F CB -0.254 38.367 39.000 -0.631 0.000 0.997 452 F HN -0.027 nan 8.300 nan 0.000 0.479 453 L N -0.060 120.738 121.223 -0.708 0.000 2.012 453 L HA -0.238 4.102 4.340 0.000 0.000 0.210 453 L C 2.734 179.243 176.870 -0.602 0.000 1.073 453 L CA 1.613 55.972 54.840 -0.803 0.000 0.748 453 L CB -0.695 40.944 42.059 -0.700 0.000 0.891 453 L HN 0.045 nan 8.230 nan 0.000 0.431 454 R N -1.029 119.214 120.500 -0.428 0.000 2.075 454 R HA -0.209 4.131 4.340 0.000 0.000 0.232 454 R C 2.319 178.443 176.300 -0.293 0.000 1.126 454 R CA 1.623 57.541 56.100 -0.304 0.000 0.963 454 R CB -0.681 29.478 30.300 -0.235 0.000 0.858 454 R HN 0.309 nan 8.270 nan 0.000 0.435 455 Y N 2.066 122.115 120.300 -0.419 0.000 2.193 455 Y HA -0.237 4.313 4.550 0.000 0.000 0.285 455 Y C 1.824 177.497 175.900 -0.377 0.000 1.166 455 Y CA 1.583 59.484 58.100 -0.331 0.000 1.181 455 Y CB 0.046 38.345 38.460 -0.270 0.000 0.976 455 Y HN -0.020 nan 8.280 nan 0.000 0.520 456 Q N 0.325 119.783 119.800 -0.571 0.000 2.322 456 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 456 Q C 0.046 175.733 176.000 -0.522 0.000 0.923 456 Q CA 0.523 55.940 55.803 -0.645 0.000 0.949 456 Q CB 0.243 28.414 28.738 -0.945 0.000 1.039 456 Q HN 0.612 nan 8.270 nan 0.000 0.496 457 Q N -1.009 118.540 119.800 -0.419 0.000 2.503 457 Q HA -0.201 4.139 4.340 0.000 0.000 0.267 457 Q C -0.324 175.532 176.000 -0.240 0.000 1.030 457 Q CA 0.741 56.373 55.803 -0.285 0.000 1.041 457 Q CB -2.584 26.012 28.738 -0.236 0.000 1.406 457 Q HN 0.446 nan 8.270 nan 0.000 0.524 458 I N 1.166 121.548 120.570 -0.313 0.000 2.365 458 I HA 0.162 4.332 4.170 0.000 0.000 0.291 458 I C 0.919 176.965 176.117 -0.118 0.000 1.004 458 I CA -0.545 60.627 61.300 -0.213 0.000 1.311 458 I CB 1.118 38.872 38.000 -0.410 0.000 1.401 458 I HN -0.074 nan 8.210 nan 0.000 0.491 459 E N 4.753 124.957 120.200 0.007 0.000 2.257 459 E HA -0.003 4.347 4.350 0.000 0.000 0.278 459 E C 0.540 177.197 176.600 0.094 0.000 1.049 459 E CA 0.053 56.483 56.400 0.050 0.000 0.876 459 E CB 0.451 30.194 29.700 0.071 0.000 1.035 459 E HN 0.416 nan 8.360 nan 0.000 0.419 460 F N 5.856 125.789 119.950 -0.029 0.000 2.091 460 F HA -0.253 4.274 4.527 0.000 0.000 0.299 460 F C 1.281 177.157 175.800 0.126 0.000 1.103 460 F CA 1.516 59.523 58.000 0.012 0.000 1.228 460 F CB 0.030 39.001 39.000 -0.048 0.000 0.984 460 F HN 0.569 nan 8.300 nan 0.000 0.477 461 I N 0.221 120.803 120.570 0.019 0.000 2.286 461 I HA -0.252 3.918 4.170 0.000 0.000 0.248 461 I C 2.367 178.455 176.117 -0.049 0.000 1.115 461 I CA 1.672 62.939 61.300 -0.054 0.000 1.392 461 I CB -1.997 36.056 38.000 0.089 0.000 1.065 461 I HN 0.207 nan 8.210 nan 0.000 0.418 462 T N 1.013 115.597 114.554 0.050 0.000 2.737 462 T HA -0.191 4.160 4.350 0.000 0.000 0.265 462 T C 1.803 176.616 174.700 0.190 0.000 1.038 462 T CA 1.266 63.446 62.100 0.134 0.000 1.144 462 T CB -0.504 68.485 68.868 0.203 0.000 0.866 462 T HN 0.235 nan 8.240 nan 0.000 0.434 463 F N 1.393 121.316 119.950 -0.045 0.000 2.126 463 F HA -0.061 4.466 4.527 0.000 0.000 0.299 463 F C 1.982 177.669 175.800 -0.188 0.000 1.096 463 F CA 0.869 58.708 58.000 -0.269 0.000 1.255 463 F CB -0.406 38.307 39.000 -0.477 0.000 0.997 463 F HN 0.022 nan 8.300 nan 0.000 0.479 464 L N 0.431 121.543 121.223 -0.186 0.000 2.083 464 L HA 0.004 4.344 4.340 0.000 0.000 0.209 464 L C 2.508 179.308 176.870 -0.117 0.000 1.083 464 L CA 2.038 56.761 54.840 -0.195 0.000 0.752 464 L CB -1.382 40.430 42.059 -0.410 0.000 0.899 464 L HN 0.218 nan 8.230 nan 0.000 0.433 465 G N -1.258 107.495 108.800 -0.079 0.000 2.418 465 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 465 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 465 G C 1.593 176.492 174.900 -0.000 0.000 1.158 465 G CA 0.714 45.805 45.100 -0.016 0.000 0.771 465 G HN 0.581 nan 8.290 nan 0.000 0.545 466 A N 0.236 123.051 122.820 -0.009 0.000 1.930 466 A HA 0.142 4.462 4.320 0.000 0.000 0.217 466 A C 2.329 179.889 177.584 -0.041 0.000 1.175 466 A CA 1.529 53.581 52.037 0.026 0.000 0.627 466 A CB -0.384 18.726 19.000 0.184 0.000 0.815 466 A HN 0.401 nan 8.150 nan 0.000 0.443 467 L N 0.174 121.264 121.223 -0.222 0.000 2.046 467 L HA -0.133 4.207 4.340 0.000 0.000 0.208 467 L C 2.308 179.244 176.870 0.109 0.000 1.077 467 L CA 2.609 57.370 54.840 -0.131 0.000 0.747 467 L CB -0.547 41.370 42.059 -0.237 0.000 0.896 467 L HN 0.484 nan 8.230 nan 0.000 0.432 468 K N -0.961 119.481 120.400 0.069 0.000 2.001 468 K HA -0.196 4.124 4.320 0.000 0.000 0.214 468 K C 2.064 178.721 176.600 0.095 0.000 1.050 468 K CA 2.052 58.391 56.287 0.087 0.000 0.934 468 K CB -0.273 32.252 32.500 0.042 0.000 0.718 468 K HN 0.375 nan 8.250 nan 0.000 0.443 469 S N 0.405 116.159 115.700 0.091 0.000 2.370 469 S HA -0.149 4.321 4.470 0.000 0.000 0.226 469 S C 1.546 176.227 174.600 0.134 0.000 1.033 469 S CA 1.351 59.607 58.200 0.094 0.000 1.011 469 S CB -0.478 62.776 63.200 0.090 0.000 0.852 469 S HN 0.408 nan 8.310 nan 0.000 0.457 470 F N 2.359 122.318 119.950 0.015 0.000 2.069 470 F HA -0.076 4.451 4.527 0.000 0.000 0.298 470 F C 1.815 177.647 175.800 0.052 0.000 1.113 470 F CA 1.331 59.345 58.000 0.024 0.000 1.214 470 F CB -0.435 38.559 39.000 -0.010 0.000 0.978 470 F HN 0.090 nan 8.300 nan 0.000 0.474 471 L N -0.099 121.197 121.223 0.122 0.000 2.201 471 L HA -0.188 4.152 4.340 0.000 0.000 0.212 471 L C 2.122 178.986 176.870 -0.009 0.000 1.105 471 L CA 1.310 56.187 54.840 0.063 0.000 0.775 471 L CB -0.611 41.593 42.059 0.242 0.000 0.913 471 L HN 0.099 nan 8.230 nan 0.000 0.440 472 K N 0.069 120.471 120.400 0.002 0.000 2.486 472 K HA 0.070 4.390 4.320 0.000 0.000 0.194 472 K C 1.193 177.765 176.600 -0.047 0.000 1.033 472 K CA 0.552 56.831 56.287 -0.014 0.000 1.004 472 K CB 0.031 32.533 32.500 0.004 0.000 0.798 472 K HN 0.369 nan 8.250 nan 0.000 0.495 473 G N 2.204 110.947 108.800 -0.095 0.000 2.225 473 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 473 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 473 G C 0.003 174.877 174.900 -0.044 0.000 1.024 473 G CA 0.351 45.388 45.100 -0.106 0.000 0.784 473 G HN 0.262 nan 8.290 nan 0.000 0.507 474 T N 2.152 116.699 114.554 -0.011 0.000 2.871 474 T HA 0.351 4.701 4.350 0.000 0.000 0.296 474 T C -1.683 173.030 174.700 0.021 0.000 0.998 474 T CA -0.060 62.047 62.100 0.011 0.000 1.162 474 T CB 0.896 69.781 68.868 0.030 0.000 0.947 474 T HN 0.172 nan 8.240 nan 0.000 0.536 475 P HA -0.015 nan 4.420 nan 0.000 0.261 475 P C 0.514 177.839 177.300 0.042 0.000 1.173 475 P CA 0.361 63.475 63.100 0.024 0.000 0.760 475 P CB 0.201 31.911 31.700 0.017 0.000 0.783 476 K N 0.707 121.141 120.400 0.057 0.000 3.529 476 K HA -0.208 4.112 4.320 0.000 0.000 0.313 476 K C 0.523 177.174 176.600 0.086 0.000 1.316 476 K CA 1.179 57.510 56.287 0.073 0.000 0.988 476 K CB -0.960 31.576 32.500 0.060 0.000 1.252 476 K HN 0.457 nan 8.250 nan 0.000 0.438 477 K N 0.473 120.928 120.400 0.091 0.000 2.506 477 K HA 0.098 4.418 4.320 0.000 0.000 0.204 477 K C 0.483 177.195 176.600 0.187 0.000 1.045 477 K CA 0.490 56.850 56.287 0.121 0.000 1.074 477 K CB 0.300 32.858 32.500 0.097 0.000 0.842 477 K HN 0.529 nan 8.250 nan 0.000 0.514 478 N N -0.812 117.986 118.700 0.164 0.000 2.268 478 N HA -0.001 4.740 4.740 0.000 0.000 0.204 478 N C -0.341 175.356 175.510 0.313 0.000 1.124 478 N CA -0.367 52.768 53.050 0.140 0.000 0.838 478 N CB 0.403 38.898 38.487 0.014 0.000 0.994 478 N HN -0.063 nan 8.380 nan 0.000 0.489 479 C N 1.371 120.898 119.300 0.378 0.000 2.383 479 C HA 0.502 4.962 4.460 0.000 0.000 0.330 479 C C -0.720 174.404 174.990 0.223 0.000 1.168 479 C CA -0.949 58.285 59.018 0.360 0.000 1.374 479 C CB -0.444 27.467 27.740 0.285 0.000 2.014 479 C HN 0.390 nan 8.230 nan 0.000 0.439 480 L N 5.861 127.114 121.223 0.051 0.000 2.322 480 L HA 0.787 5.128 4.340 0.000 0.000 0.279 480 L C -0.547 176.243 176.870 -0.135 0.000 1.036 480 L CA -0.503 54.229 54.840 -0.181 0.000 0.807 480 L CB 1.953 43.588 42.059 -0.706 0.000 1.226 480 L HN 0.394 nan 8.230 nan 0.000 0.433 481 V N 2.792 122.718 119.914 0.020 0.000 2.577 481 V HA 0.409 4.529 4.120 0.000 0.000 0.303 481 V C -0.840 175.487 176.094 0.389 0.000 1.042 481 V CA -0.580 61.769 62.300 0.082 0.000 0.872 481 V CB 1.787 33.646 31.823 0.060 0.000 0.998 481 V HN 0.325 nan 8.190 nan 0.000 0.423 482 F N 3.150 123.232 119.950 0.220 0.000 2.385 482 F HA 0.549 5.076 4.527 0.000 0.000 0.360 482 F C 0.322 176.226 175.800 0.173 0.000 1.122 482 F CA -1.314 56.857 58.000 0.286 0.000 1.090 482 F CB 1.271 40.293 39.000 0.037 0.000 1.150 482 F HN 0.496 nan 8.300 nan 0.000 0.472 483 C N 2.998 122.564 119.300 0.444 0.000 2.379 483 C HA 0.961 5.421 4.460 0.000 0.000 0.323 483 C C 0.134 175.308 174.990 0.308 0.000 1.262 483 C CA 0.328 59.508 59.018 0.271 0.000 1.581 483 C CB 0.098 27.904 27.740 0.110 0.000 2.221 483 C HN 1.105 nan 8.230 nan 0.000 0.497 484 G N 5.858 114.796 108.800 0.231 0.000 2.337 484 G HA2 0.341 4.301 3.960 0.000 0.000 0.298 484 G HA3 0.341 4.301 3.960 0.000 0.000 0.298 484 G C -3.528 171.474 174.900 0.170 0.000 1.335 484 G CA -0.744 44.486 45.100 0.217 0.000 0.875 484 G HN 0.484 nan 8.290 nan 0.000 0.579 485 P HA 0.375 nan 4.420 nan 0.000 0.270 485 P C 1.016 178.397 177.300 0.134 0.000 1.223 485 P CA 0.712 63.893 63.100 0.135 0.000 0.785 485 P CB 0.876 32.654 31.700 0.130 0.000 0.923 486 A N 2.687 125.574 122.820 0.112 0.000 1.972 486 A HA -0.218 4.102 4.320 0.000 0.000 0.219 486 A C 1.770 179.425 177.584 0.118 0.000 1.169 486 A CA 1.976 54.074 52.037 0.100 0.000 0.635 486 A CB -1.660 17.386 19.000 0.077 0.000 0.810 486 A HN 0.814 nan 8.150 nan 0.000 0.446 487 N N -0.255 118.528 118.700 0.138 0.000 2.573 487 N HA -0.139 4.601 4.740 0.000 0.000 0.187 487 N C 1.307 176.972 175.510 0.259 0.000 1.107 487 N CA 1.443 54.598 53.050 0.175 0.000 0.918 487 N CB -0.569 38.020 38.487 0.171 0.000 0.966 487 N HN 0.431 nan 8.380 nan 0.000 0.448 488 T N -3.780 110.938 114.554 0.273 0.000 3.035 488 T HA 0.147 4.497 4.350 0.000 0.000 0.268 488 T C 1.693 176.719 174.700 0.544 0.000 1.109 488 T CA 0.584 62.928 62.100 0.407 0.000 1.119 488 T CB -0.530 68.562 68.868 0.373 0.000 0.900 488 T HN 0.420 nan 8.240 nan 0.000 0.503 489 G N 2.523 111.499 108.800 0.293 0.000 2.153 489 G HA2 -0.377 3.583 3.960 0.000 0.000 0.252 489 G HA3 -0.377 3.583 3.960 0.000 0.000 0.252 489 G C 0.754 175.805 174.900 0.251 0.000 0.994 489 G CA 0.763 45.923 45.100 0.100 0.000 0.698 489 G HN 0.825 nan 8.290 nan 0.000 0.521 490 K N -0.302 120.186 120.400 0.147 0.000 2.097 490 K HA 0.004 4.324 4.320 0.000 0.000 0.206 490 K C 2.231 178.938 176.600 0.178 0.000 1.049 490 K CA 1.858 58.084 56.287 -0.102 0.000 0.933 490 K CB -0.347 31.842 32.500 -0.518 0.000 0.717 490 K HN 0.268 nan 8.250 nan 0.000 0.442 491 S N 0.516 116.311 115.700 0.157 0.000 2.371 491 S HA -0.122 4.348 4.470 0.000 0.000 0.224 491 S C 1.656 176.368 174.600 0.186 0.000 1.029 491 S CA 0.875 59.170 58.200 0.158 0.000 0.978 491 S CB -0.506 62.755 63.200 0.100 0.000 0.833 491 S HN 0.480 nan 8.310 nan 0.000 0.466 492 Y N 1.490 121.807 120.300 0.028 0.000 2.114 492 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 492 Y C 2.041 178.017 175.900 0.128 0.000 1.165 492 Y CA 1.816 59.907 58.100 -0.015 0.000 1.148 492 Y CB -0.524 37.793 38.460 -0.238 0.000 0.972 492 Y HN 0.254 nan 8.280 nan 0.000 0.504 493 F N 0.677 120.749 119.950 0.203 0.000 2.075 493 F HA -0.036 4.491 4.527 0.000 0.000 0.297 493 F C 2.426 178.449 175.800 0.373 0.000 1.113 493 F CA 2.011 60.177 58.000 0.278 0.000 1.218 493 F CB -1.076 38.179 39.000 0.425 0.000 0.984 493 F HN 0.075 nan 8.300 nan 0.000 0.472 494 G N 0.217 109.242 108.800 0.375 0.000 2.446 494 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 494 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 494 G C 1.590 176.560 174.900 0.115 0.000 1.168 494 G CA 1.142 46.399 45.100 0.262 0.000 0.771 494 G HN 0.387 nan 8.290 nan 0.000 0.551 495 M N 2.062 121.711 119.600 0.081 0.000 2.159 495 M HA -0.066 4.414 4.480 0.000 0.000 0.263 495 M C 2.794 179.101 176.300 0.011 0.000 1.063 495 M CA 1.808 57.129 55.300 0.035 0.000 1.110 495 M CB -0.419 32.188 32.600 0.011 0.000 1.374 495 M HN 0.361 nan 8.290 nan 0.000 0.411 496 S N -0.649 115.028 115.700 -0.037 0.000 2.399 496 S HA -0.188 4.282 4.470 0.000 0.000 0.231 496 S C 1.956 176.585 174.600 0.048 0.000 1.022 496 S CA 1.247 59.465 58.200 0.029 0.000 0.983 496 S CB -1.199 62.038 63.200 0.061 0.000 0.803 496 S HN 0.568 nan 8.310 nan 0.000 0.480 497 F N 2.372 122.135 119.950 -0.312 0.000 2.163 497 F HA 0.134 4.661 4.527 0.000 0.000 0.297 497 F C 1.942 177.618 175.800 -0.207 0.000 1.094 497 F CA 0.782 58.351 58.000 -0.718 0.000 1.290 497 F CB -0.268 38.190 39.000 -0.904 0.000 1.017 497 F HN 0.099 nan 8.300 nan 0.000 0.483 498 I N 0.467 120.948 120.570 -0.149 0.000 2.208 498 I HA -0.332 3.838 4.170 0.000 0.000 0.245 498 I C 2.625 178.674 176.117 -0.114 0.000 1.097 498 I CA 1.774 62.993 61.300 -0.135 0.000 1.363 498 I CB -1.756 36.250 38.000 0.010 0.000 1.051 498 I HN 0.347 nan 8.210 nan 0.000 0.413 499 H N 0.476 119.480 119.070 -0.110 0.000 2.319 499 H HA -0.262 4.294 4.556 0.000 0.000 0.299 499 H C 2.337 177.619 175.328 -0.076 0.000 1.092 499 H CA 2.181 58.191 56.048 -0.064 0.000 1.302 499 H CB -0.391 29.360 29.762 -0.018 0.000 1.373 499 H HN 0.267 nan 8.280 nan 0.000 0.497 500 F N 1.032 120.920 119.950 -0.104 0.000 2.069 500 F HA -0.196 4.331 4.527 0.000 0.000 0.298 500 F C 2.519 178.139 175.800 -0.300 0.000 1.113 500 F CA 1.746 59.647 58.000 -0.166 0.000 1.214 500 F CB -0.613 38.284 39.000 -0.171 0.000 0.978 500 F HN 0.134 nan 8.300 nan 0.000 0.474 501 I N 0.550 120.840 120.570 -0.467 0.000 3.564 501 I HA -0.051 4.119 4.170 0.000 0.000 0.294 501 I C 0.428 176.508 176.117 -0.063 0.000 1.289 501 I CA 0.579 61.632 61.300 -0.411 0.000 1.325 501 I CB -0.534 37.201 38.000 -0.442 0.000 1.039 501 I HN 0.335 nan 8.210 nan 0.000 0.474 502 Q N 0.662 120.365 119.800 -0.161 0.000 2.460 502 Q HA -0.175 4.165 4.340 0.000 0.000 0.311 502 Q C 0.499 176.490 176.000 -0.016 0.000 1.396 502 Q CA 0.228 55.996 55.803 -0.059 0.000 0.838 502 Q CB -2.083 26.696 28.738 0.069 0.000 1.140 502 Q HN 0.685 nan 8.270 nan 0.000 0.415 503 G N -0.178 108.579 108.800 -0.071 0.000 2.508 503 G HA2 0.745 4.705 3.960 0.000 0.000 0.278 503 G HA3 0.745 4.705 3.960 0.000 0.000 0.278 503 G C -0.493 174.382 174.900 -0.041 0.000 1.389 503 G CA 0.043 45.107 45.100 -0.060 0.000 1.050 503 G HN 0.473 nan 8.290 nan 0.000 0.522 504 A N -1.490 121.316 122.820 -0.024 0.000 2.386 504 A HA 0.638 4.958 4.320 0.000 0.000 0.311 504 A C -0.772 176.821 177.584 0.016 0.000 1.068 504 A CA -0.457 51.573 52.037 -0.011 0.000 0.743 504 A CB 1.910 20.894 19.000 -0.026 0.000 1.258 504 A HN 0.834 nan 8.150 nan 0.000 0.429 505 V N 3.505 123.433 119.914 0.022 0.000 2.432 505 V HA 0.380 4.500 4.120 0.000 0.000 0.275 505 V C 0.226 176.349 176.094 0.048 0.000 1.043 505 V CA -0.132 62.191 62.300 0.038 0.000 0.925 505 V CB 0.760 32.602 31.823 0.033 0.000 0.985 505 V HN 0.730 nan 8.190 nan 0.000 0.466 506 I N 1.558 122.176 120.570 0.080 0.000 2.525 506 I HA 0.684 4.854 4.170 0.000 0.000 0.301 506 I C 0.077 176.267 176.117 0.122 0.000 0.992 506 I CA -0.246 61.129 61.300 0.125 0.000 1.162 506 I CB 1.920 40.044 38.000 0.208 0.000 1.332 506 I HN 0.489 nan 8.210 nan 0.000 0.458 507 S N 5.092 120.850 115.700 0.097 0.000 2.438 507 S HA 0.398 4.868 4.470 0.000 0.000 0.293 507 S C -0.554 173.981 174.600 -0.108 0.000 1.141 507 S CA -0.570 57.634 58.200 0.007 0.000 1.080 507 S CB 0.237 63.418 63.200 -0.031 0.000 0.978 507 S HN 0.466 nan 8.310 nan 0.000 0.479 508 F N 6.256 125.984 119.950 -0.369 0.000 2.538 508 F HA 0.433 4.960 4.527 0.000 0.000 0.371 508 F C -0.495 174.768 175.800 -0.895 0.000 1.087 508 F CA 0.062 57.543 58.000 -0.865 0.000 1.250 508 F CB 0.444 39.058 39.000 -0.643 0.000 1.110 508 F HN 0.267 nan 8.300 nan 0.000 0.570 509 V N 6.146 124.615 119.914 -2.408 0.000 2.483 509 V HA 0.168 4.288 4.120 0.000 0.000 0.297 509 V C -0.526 174.316 176.094 -2.087 0.000 1.027 509 V CA -1.103 60.147 62.300 -1.750 0.000 0.855 509 V CB 1.605 32.838 31.823 -0.984 0.000 0.995 509 V HN 0.710 nan 8.190 nan 0.000 0.424 510 N N 3.850 121.707 118.700 -1.405 0.000 2.466 510 N HA 0.321 5.061 4.740 0.000 0.000 0.263 510 N C -0.023 175.288 175.510 -0.332 0.000 1.178 510 N CA 0.393 52.992 53.050 -0.752 0.000 0.983 510 N CB 0.426 38.787 38.487 -0.210 0.000 1.331 510 N HN 0.925 nan 8.380 nan 0.000 0.500 511 S N 0.574 116.135 115.700 -0.233 0.000 2.998 511 S HA 0.402 4.872 4.470 0.000 0.000 0.321 511 S C 0.520 175.111 174.600 -0.014 0.000 1.171 511 S CA -0.249 57.926 58.200 -0.041 0.000 0.882 511 S CB 1.143 64.382 63.200 0.064 0.000 1.301 511 S HN 0.221 nan 8.310 nan 0.000 0.629 512 T N -0.194 114.291 114.554 -0.115 0.000 2.975 512 T HA 0.328 4.679 4.350 0.000 0.000 0.257 512 T C 0.512 175.075 174.700 -0.227 0.000 1.003 512 T CA 0.565 62.452 62.100 -0.355 0.000 0.932 512 T CB -0.250 68.377 68.868 -0.403 0.000 1.087 512 T HN 0.658 nan 8.240 nan 0.000 0.512 513 S N 1.389 117.086 115.700 -0.004 0.000 2.488 513 S HA 0.129 4.599 4.470 0.000 0.000 0.278 513 S C 0.748 175.434 174.600 0.144 0.000 1.259 513 S CA -0.438 57.824 58.200 0.103 0.000 1.061 513 S CB -0.043 63.300 63.200 0.239 0.000 0.910 513 S HN 0.482 nan 8.310 nan 0.000 0.491 514 H N 5.671 124.790 119.070 0.082 0.000 2.573 514 H HA -0.031 4.525 4.556 0.000 0.000 0.279 514 H C 1.325 176.484 175.328 -0.282 0.000 1.066 514 H CA 0.655 56.597 56.048 -0.176 0.000 1.179 514 H CB -0.586 29.071 29.762 -0.174 0.000 1.303 514 H HN 0.902 nan 8.280 nan 0.000 0.626 515 F N 0.149 120.076 119.950 -0.040 0.000 2.161 515 F HA -0.211 4.316 4.527 0.000 0.000 0.300 515 F C 2.144 177.927 175.800 -0.028 0.000 1.089 515 F CA 0.576 58.562 58.000 -0.024 0.000 1.282 515 F CB -0.912 38.097 39.000 0.016 0.000 1.010 515 F HN 0.149 nan 8.300 nan 0.000 0.485 516 W N 1.155 121.706 121.300 -1.248 0.000 2.961 516 W HA 0.151 4.811 4.660 0.000 0.000 0.240 516 W C 0.588 176.870 176.519 -0.396 0.000 1.305 516 W CA 0.088 56.843 57.345 -0.983 0.000 1.465 516 W CB -1.220 27.569 29.460 -1.118 0.000 1.135 516 W HN 0.241 nan 8.180 nan 0.000 0.688 517 L N 0.574 121.342 121.223 -0.757 0.000 2.590 517 L HA 0.034 4.374 4.340 0.000 0.000 0.227 517 L C 2.738 179.433 176.870 -0.293 0.000 1.099 517 L CA 0.200 54.688 54.840 -0.587 0.000 0.872 517 L CB -0.474 41.166 42.059 -0.699 0.000 1.088 517 L HN -0.134 nan 8.230 nan 0.000 0.479 518 E N 2.083 122.161 120.200 -0.204 0.000 2.108 518 E HA -0.218 4.132 4.350 0.000 0.000 0.203 518 E C -0.777 175.767 176.600 -0.094 0.000 1.022 518 E CA 1.793 58.129 56.400 -0.108 0.000 0.823 518 E CB -0.965 28.714 29.700 -0.036 0.000 0.744 518 E HN 0.298 nan 8.360 nan 0.000 0.456 519 P HA -0.065 nan 4.420 nan 0.000 0.244 519 P C 1.141 178.393 177.300 -0.080 0.000 1.211 519 P CA 0.598 63.660 63.100 -0.063 0.000 0.760 519 P CB -0.237 31.441 31.700 -0.036 0.000 0.961 520 L N -1.269 119.889 121.223 -0.109 0.000 2.592 520 L HA 0.043 4.384 4.340 0.000 0.000 0.227 520 L C 2.036 178.831 176.870 -0.125 0.000 1.127 520 L CA 0.506 55.277 54.840 -0.116 0.000 0.884 520 L CB -0.946 41.032 42.059 -0.135 0.000 1.065 520 L HN -0.035 nan 8.230 nan 0.000 0.457 521 T N -0.308 114.176 114.554 -0.117 0.000 2.737 521 T HA -0.178 4.172 4.350 0.000 0.000 0.269 521 T C 1.030 175.654 174.700 -0.128 0.000 1.040 521 T CA 1.525 63.556 62.100 -0.115 0.000 1.142 521 T CB -0.060 68.752 68.868 -0.093 0.000 0.861 521 T HN 0.302 nan 8.240 nan 0.000 0.456 522 D N 0.079 120.398 120.400 -0.134 0.000 2.431 522 D HA 0.161 4.801 4.640 0.000 0.000 0.213 522 D C 0.524 176.689 176.300 -0.225 0.000 1.130 522 D CA 0.116 54.015 54.000 -0.168 0.000 0.834 522 D CB 0.452 41.167 40.800 -0.141 0.000 0.985 522 D HN 0.239 nan 8.370 nan 0.000 0.504 523 T N 0.020 114.454 114.554 -0.199 0.000 2.928 523 T HA 0.151 4.501 4.350 0.000 0.000 0.284 523 T C 1.188 175.730 174.700 -0.264 0.000 1.008 523 T CA -0.395 61.569 62.100 -0.225 0.000 1.057 523 T CB 1.375 70.157 68.868 -0.142 0.000 1.018 523 T HN -0.304 nan 8.240 nan 0.000 0.493 524 K N 1.921 122.124 120.400 -0.327 0.000 2.166 524 K HA 0.221 4.541 4.320 0.000 0.000 0.201 524 K C 0.123 176.629 176.600 -0.156 0.000 1.052 524 K CA 0.658 56.760 56.287 -0.308 0.000 0.969 524 K CB 0.340 32.556 32.500 -0.473 0.000 0.761 524 K HN 0.417 nan 8.250 nan 0.000 0.459 525 V N 0.687 120.547 119.914 -0.090 0.000 2.733 525 V HA 0.487 4.607 4.120 0.000 0.000 0.306 525 V C -0.905 175.209 176.094 0.033 0.000 1.084 525 V CA -1.274 61.033 62.300 0.012 0.000 0.905 525 V CB 1.805 33.734 31.823 0.178 0.000 1.010 525 V HN 0.165 nan 8.190 nan 0.000 0.424 526 A N 5.087 127.948 122.820 0.068 0.000 2.320 526 A HA 0.995 5.315 4.320 0.000 0.000 0.334 526 A C -0.626 177.031 177.584 0.122 0.000 1.147 526 A CA -0.621 51.460 52.037 0.073 0.000 0.820 526 A CB 1.615 20.647 19.000 0.055 0.000 1.218 526 A HN 0.959 nan 8.150 nan 0.000 0.482 527 M N 2.114 121.767 119.600 0.090 0.000 2.393 527 M HA 0.642 5.122 4.480 0.000 0.000 0.299 527 M C -2.152 174.183 176.300 0.058 0.000 1.103 527 M CA -0.579 54.764 55.300 0.071 0.000 0.910 527 M CB 1.639 34.272 32.600 0.056 0.000 1.659 527 M HN 0.667 nan 8.290 nan 0.000 0.445 528 L N 4.379 125.616 121.223 0.023 0.000 2.342 528 L HA 0.486 4.826 4.340 0.000 0.000 0.276 528 L C -1.352 175.476 176.870 -0.069 0.000 0.997 528 L CA -0.473 54.363 54.840 -0.007 0.000 0.838 528 L CB 1.257 43.303 42.059 -0.022 0.000 1.224 528 L HN 0.695 nan 8.230 nan 0.000 0.416 529 D N 3.562 123.938 120.400 -0.041 0.000 2.264 529 D HA 0.118 4.758 4.640 0.000 0.000 0.250 529 D C 0.044 176.305 176.300 -0.065 0.000 1.113 529 D CA 0.546 54.525 54.000 -0.034 0.000 0.871 529 D CB 0.901 41.701 40.800 0.000 0.000 1.167 529 D HN 0.497 nan 8.370 nan 0.000 0.447 530 D N 2.204 122.570 120.400 -0.055 0.000 2.697 530 D HA -0.201 4.439 4.640 0.000 0.000 0.238 530 D C -0.832 175.373 176.300 -0.159 0.000 1.152 530 D CA 0.701 54.665 54.000 -0.060 0.000 0.666 530 D CB -0.950 39.836 40.800 -0.024 0.000 1.037 530 D HN 0.519 nan 8.370 nan 0.000 0.423 531 A N 0.908 123.550 122.820 -0.297 0.000 2.546 531 A HA 0.391 4.711 4.320 0.000 0.000 0.243 531 A C 1.245 178.538 177.584 -0.485 0.000 1.063 531 A CA 0.829 52.492 52.037 -0.624 0.000 0.757 531 A CB 0.275 18.546 19.000 -1.215 0.000 0.991 531 A HN 0.472 nan 8.150 nan 0.000 0.503 532 T N -0.411 113.852 114.554 -0.486 0.000 2.862 532 T HA 0.419 4.769 4.350 0.000 0.000 0.276 532 T C 1.510 176.077 174.700 -0.221 0.000 0.974 532 T CA 0.133 62.093 62.100 -0.233 0.000 0.966 532 T CB 0.655 69.442 68.868 -0.135 0.000 1.072 532 T HN 1.060 nan 8.240 nan 0.000 0.538 533 T N -1.577 113.030 114.554 0.088 0.000 2.803 533 T HA -0.160 4.190 4.350 0.000 0.000 0.269 533 T C 1.898 176.713 174.700 0.192 0.000 1.052 533 T CA 1.836 64.116 62.100 0.299 0.000 1.136 533 T CB -1.487 67.635 68.868 0.424 0.000 0.864 533 T HN 0.666 nan 8.240 nan 0.000 0.467 534 T N 0.862 115.460 114.554 0.073 0.000 2.777 534 T HA -0.109 4.241 4.350 0.000 0.000 0.266 534 T C 2.280 176.908 174.700 -0.120 0.000 1.040 534 T CA 1.139 63.295 62.100 0.094 0.000 1.141 534 T CB -1.013 67.943 68.868 0.147 0.000 0.868 534 T HN 0.619 nan 8.240 nan 0.000 0.444 535 C N 0.174 119.082 119.300 -0.652 0.000 2.413 535 C HA -0.114 4.346 4.460 0.000 0.000 0.276 535 C C 2.401 177.049 174.990 -0.570 0.000 1.236 535 C CA 0.523 58.784 59.018 -1.262 0.000 1.735 535 C CB -1.570 25.239 27.740 -1.552 0.000 2.031 535 C HN 0.774 nan 8.230 nan 0.000 0.474 536 W N 0.336 121.339 121.300 -0.496 0.000 2.381 536 W HA -0.082 4.578 4.660 0.000 0.000 0.301 536 W C 2.710 178.875 176.519 -0.590 0.000 1.205 536 W CA 1.280 58.167 57.345 -0.763 0.000 1.285 536 W CB -0.786 27.722 29.460 -1.586 0.000 1.133 536 W HN 0.198 nan 8.180 nan 0.000 0.521 537 T N -0.289 114.269 114.554 0.006 0.000 2.708 537 T HA -0.326 4.024 4.350 0.000 0.000 0.266 537 T C 1.322 176.242 174.700 0.366 0.000 1.037 537 T CA 1.701 64.031 62.100 0.383 0.000 1.146 537 T CB -0.833 68.340 68.868 0.508 0.000 0.865 537 T HN 0.221 nan 8.240 nan 0.000 0.435 538 Y N 0.759 121.236 120.300 0.295 0.000 2.097 538 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 538 Y C 1.987 178.133 175.900 0.410 0.000 1.152 538 Y CA 1.349 59.715 58.100 0.443 0.000 1.136 538 Y CB -0.562 38.228 38.460 0.549 0.000 0.975 538 Y HN 0.190 nan 8.280 nan 0.000 0.498 539 F N 0.440 120.599 119.950 0.348 0.000 2.126 539 F HA -0.256 4.271 4.527 0.000 0.000 0.299 539 F C 2.346 178.235 175.800 0.148 0.000 1.096 539 F CA 1.866 60.029 58.000 0.271 0.000 1.255 539 F CB -0.527 38.638 39.000 0.275 0.000 0.997 539 F HN 0.157 nan 8.300 nan 0.000 0.479 540 D N -0.850 119.738 120.400 0.314 0.000 2.182 540 D HA -0.145 4.495 4.640 0.000 0.000 0.201 540 D C 1.922 178.259 176.300 0.062 0.000 0.986 540 D CA 1.827 55.988 54.000 0.269 0.000 0.847 540 D CB -0.018 41.042 40.800 0.434 0.000 0.942 540 D HN 0.143 nan 8.370 nan 0.000 0.467 541 T N -1.863 112.647 114.554 -0.074 0.000 3.004 541 T HA 0.035 4.385 4.350 0.000 0.000 0.243 541 T C 0.949 175.284 174.700 -0.608 0.000 1.020 541 T CA 0.518 62.363 62.100 -0.425 0.000 1.145 541 T CB -0.173 68.357 68.868 -0.563 0.000 0.876 541 T HN 0.189 nan 8.240 nan 0.000 0.449 542 Y N -0.120 119.979 120.300 -0.335 0.000 2.467 542 Y HA 0.399 4.949 4.550 0.000 0.000 0.250 542 Y C 1.559 177.336 175.900 -0.205 0.000 1.155 542 Y CA -0.165 57.702 58.100 -0.388 0.000 1.249 542 Y CB 0.407 38.361 38.460 -0.842 0.000 1.146 542 Y HN 0.041 nan 8.280 nan 0.000 0.524 543 M N -0.722 118.823 119.600 -0.091 0.000 2.405 543 M HA 0.207 4.687 4.480 0.000 0.000 0.292 543 M C 1.217 177.504 176.300 -0.021 0.000 1.111 543 M CA 0.232 55.475 55.300 -0.095 0.000 0.979 543 M CB -0.030 32.363 32.600 -0.345 0.000 1.426 543 M HN 0.247 nan 8.290 nan 0.000 0.509 544 R N 0.751 121.238 120.500 -0.022 0.000 2.083 544 R HA -0.128 4.212 4.340 0.000 0.000 0.237 544 R C 1.630 177.933 176.300 0.004 0.000 1.137 544 R CA 1.826 57.930 56.100 0.007 0.000 0.951 544 R CB -0.260 30.012 30.300 -0.047 0.000 0.851 544 R HN 0.494 nan 8.270 nan 0.000 0.434 545 N N 0.164 118.848 118.700 -0.028 0.000 2.142 545 N HA -0.115 4.625 4.740 0.000 0.000 0.186 545 N C 1.793 177.273 175.510 -0.050 0.000 1.023 545 N CA 0.980 54.008 53.050 -0.037 0.000 0.852 545 N CB -0.095 38.360 38.487 -0.054 0.000 0.998 545 N HN 0.212 nan 8.380 nan 0.000 0.424 546 A N 1.149 123.921 122.820 -0.081 0.000 1.892 546 A HA -0.145 4.176 4.320 0.000 0.000 0.218 546 A C 2.078 179.651 177.584 -0.018 0.000 1.188 546 A CA 1.286 53.270 52.037 -0.089 0.000 0.631 546 A CB -0.893 18.023 19.000 -0.141 0.000 0.822 546 A HN 0.205 nan 8.150 nan 0.000 0.447 547 L N -0.687 120.556 121.223 0.034 0.000 2.201 547 L HA -0.125 4.215 4.340 0.000 0.000 0.212 547 L C 1.336 178.242 176.870 0.060 0.000 1.105 547 L CA 1.078 55.970 54.840 0.088 0.000 0.775 547 L CB -0.436 41.712 42.059 0.149 0.000 0.913 547 L HN 0.223 nan 8.230 nan 0.000 0.440 548 D N 0.166 120.587 120.400 0.035 0.000 2.349 548 D HA 0.065 4.705 4.640 0.000 0.000 0.224 548 D C 1.568 177.872 176.300 0.006 0.000 1.029 548 D CA 0.937 54.953 54.000 0.026 0.000 0.879 548 D CB 0.270 41.084 40.800 0.023 0.000 0.906 548 D HN 0.320 nan 8.370 nan 0.000 0.528 549 G N 1.117 109.912 108.800 -0.008 0.000 2.176 549 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 549 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 549 G C -0.017 174.861 174.900 -0.036 0.000 1.024 549 G CA -0.324 44.760 45.100 -0.026 0.000 0.755 549 G HN 0.196 nan 8.290 nan 0.000 0.507 550 N N 0.938 119.613 118.700 -0.041 0.000 2.473 550 N HA 0.524 5.264 4.740 0.000 0.000 0.291 550 N C -2.550 172.916 175.510 -0.074 0.000 1.083 550 N CA -1.521 51.500 53.050 -0.048 0.000 0.951 550 N CB 1.391 39.855 38.487 -0.039 0.000 1.164 550 N HN 0.041 nan 8.380 nan 0.000 0.480 551 P HA 0.169 nan 4.420 nan 0.000 0.268 551 P C -0.267 176.964 177.300 -0.114 0.000 1.205 551 P CA 0.014 63.058 63.100 -0.092 0.000 0.771 551 P CB 0.488 32.145 31.700 -0.072 0.000 0.858 552 I N -1.094 119.380 120.570 -0.161 0.000 2.648 552 I HA 0.637 4.807 4.170 0.000 0.000 0.304 552 I C -0.079 175.948 176.117 -0.149 0.000 1.009 552 I CA -1.072 60.103 61.300 -0.208 0.000 1.114 552 I CB 2.195 39.936 38.000 -0.431 0.000 1.293 552 I HN 0.225 nan 8.210 nan 0.000 0.449 553 S N 4.887 120.534 115.700 -0.089 0.000 2.549 553 S HA 0.809 5.279 4.470 0.000 0.000 0.297 553 S C -0.699 173.899 174.600 -0.003 0.000 1.115 553 S CA -0.674 57.501 58.200 -0.042 0.000 1.059 553 S CB 1.637 64.827 63.200 -0.016 0.000 1.046 553 S HN 0.579 nan 8.310 nan 0.000 0.506 554 I N 1.840 122.406 120.570 -0.007 0.000 2.466 554 I HA 0.309 4.479 4.170 0.000 0.000 0.289 554 I C -1.329 174.798 176.117 0.018 0.000 1.026 554 I CA -0.777 60.536 61.300 0.023 0.000 1.078 554 I CB 1.901 39.898 38.000 -0.004 0.000 1.249 554 I HN 0.562 nan 8.210 nan 0.000 0.429 555 D N 6.546 126.964 120.400 0.030 0.000 2.390 555 D HA 0.312 4.952 4.640 0.000 0.000 0.249 555 D C 0.208 176.510 176.300 0.003 0.000 1.144 555 D CA -0.184 53.820 54.000 0.008 0.000 0.880 555 D CB 0.930 41.730 40.800 -0.000 0.000 1.182 555 D HN 0.334 nan 8.370 nan 0.000 0.451 556 R N 1.716 122.206 120.500 -0.017 0.000 2.917 556 R HA 0.373 4.713 4.340 0.000 0.000 0.220 556 R C 1.231 177.478 176.300 -0.087 0.000 1.485 556 R CA -0.933 55.148 56.100 -0.031 0.000 1.037 556 R CB 0.401 30.690 30.300 -0.018 0.000 1.929 556 R HN 0.181 nan 8.270 nan 0.000 0.526 557 K N 1.201 121.520 120.400 -0.134 0.000 1.995 557 K HA -0.006 4.314 4.320 0.000 0.000 0.217 557 K C 1.329 177.697 176.600 -0.387 0.000 1.030 557 K CA 1.448 57.539 56.287 -0.327 0.000 0.971 557 K CB -0.355 31.903 32.500 -0.403 0.000 0.775 557 K HN 0.573 nan 8.250 nan 0.000 0.446 558 H N 0.763 119.825 119.070 -0.013 0.000 2.507 558 H HA 0.328 4.884 4.556 0.000 0.000 0.281 558 H C -0.307 175.014 175.328 -0.011 0.000 1.160 558 H CA -0.187 55.854 56.048 -0.013 0.000 0.981 558 H CB 0.547 30.302 29.762 -0.013 0.000 1.665 558 H HN 0.018 nan 8.280 nan 0.000 0.554 559 K N 1.665 122.096 120.400 0.053 0.000 2.238 559 K HA 0.417 4.737 4.320 0.000 0.000 0.239 559 K C -2.405 174.204 176.600 0.015 0.000 0.987 559 K CA -1.762 54.545 56.287 0.034 0.000 0.857 559 K CB 1.172 33.683 32.500 0.018 0.000 1.154 559 K HN 0.074 nan 8.250 nan 0.000 0.439 560 P HA 0.133 nan 4.420 nan 0.000 0.274 560 P C -0.712 176.586 177.300 -0.005 0.000 1.231 560 P CA -0.471 62.630 63.100 0.002 0.000 0.790 560 P CB 0.416 32.115 31.700 -0.001 0.000 0.951 561 L N 1.686 122.905 121.223 -0.006 0.000 2.559 561 L HA 0.062 4.402 4.340 0.000 0.000 0.282 561 L C 0.777 177.637 176.870 -0.016 0.000 1.232 561 L CA 0.479 55.313 54.840 -0.009 0.000 0.885 561 L CB -0.237 41.818 42.059 -0.007 0.000 1.131 561 L HN 0.373 nan 8.230 nan 0.000 0.498 562 I N 2.431 122.988 120.570 -0.021 0.000 2.569 562 I HA 0.278 4.449 4.170 0.000 0.000 0.296 562 I C -0.583 175.508 176.117 -0.043 0.000 1.028 562 I CA -0.457 60.824 61.300 -0.032 0.000 1.082 562 I CB 1.723 39.703 38.000 -0.034 0.000 1.264 562 I HN 0.607 nan 8.210 nan 0.000 0.429 563 Q N 6.117 125.887 119.800 -0.051 0.000 2.256 563 Q HA 0.530 4.870 4.340 0.000 0.000 0.257 563 Q C -1.441 174.510 176.000 -0.081 0.000 0.936 563 Q CA -0.764 55.000 55.803 -0.065 0.000 0.903 563 Q CB 2.696 31.400 28.738 -0.057 0.000 1.263 563 Q HN 0.469 nan 8.270 nan 0.000 0.440 564 L N 1.961 123.120 121.223 -0.106 0.000 2.385 564 L HA 0.420 4.760 4.340 0.000 0.000 0.273 564 L C -1.150 175.644 176.870 -0.127 0.000 0.990 564 L CA -0.379 54.390 54.840 -0.119 0.000 0.821 564 L CB 1.628 43.602 42.059 -0.142 0.000 1.279 564 L HN 0.404 nan 8.230 nan 0.000 0.412 565 K N 5.049 125.381 120.400 -0.112 0.000 2.285 565 K HA 0.229 4.549 4.320 0.000 0.000 0.286 565 K C -0.724 175.804 176.600 -0.121 0.000 1.072 565 K CA -0.505 55.716 56.287 -0.109 0.000 0.913 565 K CB 0.622 33.068 32.500 -0.090 0.000 1.067 565 K HN 0.837 nan 8.250 nan 0.000 0.479 566 C N 7.691 126.915 119.300 -0.128 0.000 2.633 566 C HA 0.177 4.637 4.460 0.000 0.000 0.415 566 C C -1.737 173.187 174.990 -0.110 0.000 1.393 566 C CA -1.483 57.459 59.018 -0.126 0.000 1.700 566 C CB -0.516 27.151 27.740 -0.121 0.000 2.541 566 C HN 0.683 nan 8.230 nan 0.000 0.603 567 P HA 0.274 nan 4.420 nan 0.000 0.274 567 P C -2.684 174.531 177.300 -0.142 0.000 1.256 567 P CA -1.306 61.712 63.100 -0.137 0.000 0.795 567 P CB -0.380 31.239 31.700 -0.135 0.000 1.038 568 P HA 0.111 nan 4.420 nan 0.000 0.264 568 P C -0.359 176.893 177.300 -0.080 0.000 1.183 568 P CA 0.902 63.727 63.100 -0.457 0.000 0.763 568 P CB 0.038 30.936 31.700 -1.338 0.000 0.807 569 I N 3.348 124.058 120.570 0.232 0.000 2.389 569 I HA 0.272 4.442 4.170 0.000 0.000 0.288 569 I C 0.007 176.371 176.117 0.412 0.000 0.999 569 I CA -1.124 60.368 61.300 0.320 0.000 1.129 569 I CB 1.587 39.754 38.000 0.279 0.000 1.288 569 I HN 0.140 nan 8.210 nan 0.000 0.444 570 L N 8.059 129.447 121.223 0.275 0.000 2.292 570 L HA 0.568 4.908 4.340 0.000 0.000 0.284 570 L C -1.057 175.773 176.870 -0.066 0.000 1.065 570 L CA 0.007 54.825 54.840 -0.038 0.000 0.806 570 L CB 0.974 42.943 42.059 -0.150 0.000 1.175 570 L HN 0.415 nan 8.230 nan 0.000 0.431 571 L N 3.918 125.067 121.223 -0.124 0.000 2.362 571 L HA 0.707 5.047 4.340 0.000 0.000 0.271 571 L C 0.163 176.987 176.870 -0.076 0.000 1.002 571 L CA -0.318 54.454 54.840 -0.113 0.000 0.818 571 L CB 2.219 44.188 42.059 -0.150 0.000 1.298 571 L HN 0.749 nan 8.230 nan 0.000 0.420 572 T N -1.889 112.641 114.554 -0.040 0.000 2.925 572 T HA 0.835 5.185 4.350 0.000 0.000 0.285 572 T C -0.268 174.474 174.700 0.071 0.000 1.021 572 T CA -0.688 61.446 62.100 0.057 0.000 1.042 572 T CB 2.003 70.912 68.868 0.069 0.000 1.037 572 T HN 0.620 nan 8.240 nan 0.000 0.481 573 T N -0.014 114.630 114.554 0.151 0.000 2.830 573 T HA 0.388 4.738 4.350 0.000 0.000 0.322 573 T C -0.278 174.530 174.700 0.181 0.000 1.501 573 T CA -0.660 61.549 62.100 0.181 0.000 1.036 573 T CB 1.137 70.246 68.868 0.400 0.000 1.379 573 T HN 0.869 nan 8.240 nan 0.000 0.493 574 N N 2.140 120.942 118.700 0.170 0.000 2.203 574 N HA 0.195 4.935 4.740 0.000 0.000 0.207 574 N C -0.063 175.559 175.510 0.186 0.000 1.130 574 N CA -0.360 52.788 53.050 0.163 0.000 0.861 574 N CB 0.522 39.087 38.487 0.130 0.000 1.005 574 N HN 0.378 nan 8.380 nan 0.000 0.507 575 I N 1.580 122.291 120.570 0.235 0.000 2.382 575 I HA 0.163 4.334 4.170 0.000 0.000 0.285 575 I C -0.390 175.847 176.117 0.200 0.000 1.007 575 I CA -0.699 60.752 61.300 0.251 0.000 1.142 575 I CB 0.694 38.897 38.000 0.339 0.000 1.289 575 I HN 0.122 nan 8.210 nan 0.000 0.453 576 H N 8.780 127.897 119.070 0.079 0.000 3.091 576 H HA 0.120 4.676 4.556 0.000 0.000 0.289 576 H C -1.430 173.856 175.328 -0.070 0.000 0.995 576 H CA -0.900 55.143 56.048 -0.008 0.000 1.461 576 H CB 1.101 30.872 29.762 0.015 0.000 1.510 576 H HN 0.365 nan 8.280 nan 0.000 0.546 577 P HA 0.090 nan 4.420 nan 0.000 0.255 577 P C -0.137 177.226 177.300 0.106 0.000 1.248 577 P CA 0.468 63.391 63.100 -0.296 0.000 0.807 577 P CB 0.625 31.383 31.700 -1.570 0.000 1.150 578 A N -0.355 122.609 122.820 0.241 0.000 2.705 578 A HA 0.328 4.648 4.320 0.000 0.000 0.294 578 A C 1.402 179.008 177.584 0.036 0.000 1.039 578 A CA -0.260 51.866 52.037 0.149 0.000 1.005 578 A CB -0.114 18.956 19.000 0.116 0.000 1.192 578 A HN -0.070 nan 8.150 nan 0.000 0.513 579 K N 0.238 120.626 120.400 -0.020 0.000 2.365 579 K HA 0.039 4.359 4.320 0.000 0.000 0.195 579 K C -0.089 176.448 176.600 -0.104 0.000 1.079 579 K CA 0.986 57.180 56.287 -0.155 0.000 0.979 579 K CB 0.521 32.879 32.500 -0.237 0.000 0.929 579 K HN 0.555 nan 8.250 nan 0.000 0.523 580 D N -1.020 119.328 120.400 -0.086 0.000 2.692 580 D HA 0.046 4.686 4.640 0.000 0.000 0.290 580 D C -0.373 175.848 176.300 -0.131 0.000 1.455 580 D CA -0.302 53.633 54.000 -0.109 0.000 0.796 580 D CB -0.257 40.472 40.800 -0.118 0.000 1.131 580 D HN -0.133 nan 8.370 nan 0.000 0.467 581 N N 0.932 119.570 118.700 -0.104 0.000 2.713 581 N HA -0.223 4.517 4.740 0.000 0.000 0.251 581 N C 1.157 176.563 175.510 -0.174 0.000 1.117 581 N CA 0.615 53.602 53.050 -0.105 0.000 0.770 581 N CB -0.825 37.607 38.487 -0.092 0.000 1.137 581 N HN 0.397 nan 8.380 nan 0.000 0.566 582 R N -0.717 119.591 120.500 -0.321 0.000 2.081 582 R HA -0.045 4.295 4.340 0.000 0.000 0.235 582 R C 0.306 176.216 176.300 -0.649 0.000 1.131 582 R CA 1.194 56.900 56.100 -0.657 0.000 0.960 582 R CB 0.028 29.576 30.300 -1.255 0.000 0.856 582 R HN 0.347 nan 8.270 nan 0.000 0.436 583 W N 1.443 122.768 121.300 0.042 0.000 2.319 583 W HA 0.278 4.938 4.660 0.000 0.000 0.288 583 W C -2.030 174.524 176.519 0.060 0.000 0.959 583 W CA -2.157 55.242 57.345 0.089 0.000 1.784 583 W CB 0.805 30.330 29.460 0.108 0.000 1.848 583 W HN 0.009 nan 8.180 nan 0.000 0.408 584 P HA -0.211 nan 4.420 nan 0.000 0.218 584 P C 1.033 178.306 177.300 -0.045 0.000 1.149 584 P CA 1.612 64.698 63.100 -0.023 0.000 0.817 584 P CB 0.289 31.880 31.700 -0.182 0.000 0.785 585 Y N -0.558 119.813 120.300 0.119 0.000 2.439 585 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 585 Y C 2.651 178.622 175.900 0.118 0.000 1.130 585 Y CA 0.564 58.724 58.100 0.100 0.000 1.254 585 Y CB -0.944 37.569 38.460 0.089 0.000 1.000 585 Y HN -0.160 nan 8.280 nan 0.000 0.554 586 L N -0.244 121.154 121.223 0.292 0.000 2.109 586 L HA -0.156 4.184 4.340 0.000 0.000 0.207 586 L C 2.076 179.021 176.870 0.125 0.000 1.086 586 L CA 1.206 56.175 54.840 0.216 0.000 0.760 586 L CB -0.313 41.865 42.059 0.198 0.000 0.910 586 L HN 0.297 nan 8.230 nan 0.000 0.437 587 E N -0.177 120.082 120.200 0.099 0.000 2.160 587 E HA -0.200 4.150 4.350 0.000 0.000 0.195 587 E C 1.913 178.536 176.600 0.038 0.000 0.991 587 E CA 1.586 58.016 56.400 0.050 0.000 0.810 587 E CB -0.114 29.607 29.700 0.035 0.000 0.742 587 E HN 0.489 nan 8.360 nan 0.000 0.466 588 S N -0.001 115.729 115.700 0.049 0.000 2.631 588 S HA 0.150 4.620 4.470 0.000 0.000 0.217 588 S C 1.413 176.051 174.600 0.064 0.000 0.958 588 S CA -0.180 58.047 58.200 0.044 0.000 0.920 588 S CB 0.246 63.468 63.200 0.036 0.000 0.776 588 S HN 0.115 nan 8.310 nan 0.000 0.517 589 R N 0.484 121.035 120.500 0.085 0.000 2.531 589 R HA 0.468 4.808 4.340 0.000 0.000 0.316 589 R C 0.026 176.396 176.300 0.117 0.000 0.955 589 R CA 0.046 56.211 56.100 0.109 0.000 1.120 589 R CB 0.694 31.081 30.300 0.145 0.000 1.361 589 R HN 0.595 nan 8.270 nan 0.000 0.534 590 I N -2.700 117.917 120.570 0.079 0.000 2.934 590 I HA 0.588 4.758 4.170 0.000 0.000 0.306 590 I C -0.976 175.149 176.117 0.012 0.000 1.110 590 I CA -0.870 60.467 61.300 0.061 0.000 1.019 590 I CB 2.695 40.701 38.000 0.010 0.000 1.227 590 I HN -0.266 nan 8.210 nan 0.000 0.434 591 T N 3.819 118.378 114.554 0.007 0.000 2.815 591 T HA 0.543 4.893 4.350 0.000 0.000 0.289 591 T C -0.433 174.205 174.700 -0.103 0.000 1.000 591 T CA -0.454 61.607 62.100 -0.066 0.000 0.958 591 T CB 1.582 70.445 68.868 -0.008 0.000 0.944 591 T HN 0.419 nan 8.240 nan 0.000 0.442 592 V N 4.318 124.091 119.914 -0.235 0.000 2.398 592 V HA 0.561 4.681 4.120 0.000 0.000 0.286 592 V C -0.810 175.082 176.094 -0.336 0.000 1.026 592 V CA -0.836 61.338 62.300 -0.209 0.000 0.868 592 V CB 0.833 32.412 31.823 -0.407 0.000 0.982 592 V HN 0.775 nan 8.190 nan 0.000 0.443 593 F N 2.118 122.199 119.950 0.218 0.000 2.444 593 F HA 0.490 5.017 4.527 0.000 0.000 0.342 593 F C 0.659 176.589 175.800 0.217 0.000 1.121 593 F CA -0.581 57.533 58.000 0.190 0.000 0.997 593 F CB 1.492 40.633 39.000 0.235 0.000 1.130 593 F HN 0.453 nan 8.300 nan 0.000 0.454 594 E N 2.966 123.289 120.200 0.204 0.000 2.266 594 E HA 0.332 4.682 4.350 0.000 0.000 0.277 594 E C -1.344 175.277 176.600 0.036 0.000 1.018 594 E CA -0.483 56.042 56.400 0.207 0.000 0.840 594 E CB 1.342 31.130 29.700 0.146 0.000 1.082 594 E HN 0.416 nan 8.360 nan 0.000 0.395 595 F N 3.651 123.625 119.950 0.041 0.000 2.434 595 F HA 0.222 4.749 4.527 0.000 0.000 0.367 595 F C -1.500 174.302 175.800 0.003 0.000 1.093 595 F CA -1.660 56.325 58.000 -0.025 0.000 1.085 595 F CB 1.513 40.524 39.000 0.017 0.000 1.322 595 F HN 0.382 nan 8.300 nan 0.000 0.452 596 P HA -0.010 nan 4.420 nan 0.000 0.222 596 P C -0.306 177.017 177.300 0.038 0.000 1.157 596 P CA 0.771 63.889 63.100 0.029 0.000 0.816 596 P CB 0.512 32.180 31.700 -0.055 0.000 0.813 597 N N 0.321 119.025 118.700 0.006 0.000 2.456 597 N HA 0.378 5.118 4.740 0.000 0.000 0.296 597 N C -0.094 175.578 175.510 0.269 0.000 1.102 597 N CA -0.501 52.567 53.050 0.030 0.000 0.924 597 N CB 1.189 39.489 38.487 -0.312 0.000 1.186 597 N HN -0.009 nan 8.380 nan 0.000 0.492 598 A N 1.294 124.267 122.820 0.255 0.000 2.498 598 A HA 0.104 4.424 4.320 0.000 0.000 0.239 598 A C -0.023 177.799 177.584 0.396 0.000 1.068 598 A CA -0.226 51.989 52.037 0.297 0.000 0.766 598 A CB -0.364 18.751 19.000 0.191 0.000 1.003 598 A HN 0.612 nan 8.150 nan 0.000 0.497 599 F N 4.815 124.924 119.950 0.265 0.000 2.590 599 F HA 0.285 4.812 4.527 0.000 0.000 0.389 599 F C -1.609 174.213 175.800 0.037 0.000 1.049 599 F CA -1.430 56.699 58.000 0.216 0.000 1.199 599 F CB 0.540 39.628 39.000 0.146 0.000 1.058 599 F HN 0.353 nan 8.300 nan 0.000 0.556 600 P HA 0.288 nan 4.420 nan 0.000 0.285 600 P C -1.428 175.541 177.300 -0.552 0.000 1.259 600 P CA -0.113 62.594 63.100 -0.655 0.000 0.794 600 P CB 0.894 32.109 31.700 -0.808 0.000 0.940 601 F N -0.245 119.549 119.950 -0.259 0.000 2.613 601 F HA 0.601 5.128 4.527 0.000 0.000 0.314 601 F C 0.060 175.764 175.800 -0.160 0.000 1.075 601 F CA -1.387 56.493 58.000 -0.200 0.000 0.945 601 F CB 0.543 39.497 39.000 -0.078 0.000 1.310 601 F HN 0.189 nan 8.300 nan 0.000 0.467 602 D N 0.400 120.853 120.400 0.089 0.000 2.425 602 D HA 0.167 4.808 4.640 0.000 0.000 0.274 602 D C 1.149 177.511 176.300 0.103 0.000 1.242 602 D CA -0.254 53.759 54.000 0.021 0.000 1.060 602 D CB 0.434 41.214 40.800 -0.032 0.000 1.112 602 D HN 0.789 nan 8.370 nan 0.000 0.561 603 K N -0.801 119.624 120.400 0.043 0.000 2.113 603 K HA -0.185 4.135 4.320 0.000 0.000 0.208 603 K C 0.938 177.570 176.600 0.054 0.000 1.047 603 K CA 1.374 57.689 56.287 0.047 0.000 0.928 603 K CB -0.437 32.073 32.500 0.016 0.000 0.716 603 K HN 0.180 nan 8.250 nan 0.000 0.446 604 N N 0.222 118.943 118.700 0.035 0.000 2.398 604 N HA 0.049 4.789 4.740 0.000 0.000 0.188 604 N C 0.730 176.232 175.510 -0.014 0.000 1.122 604 N CA 0.995 54.050 53.050 0.009 0.000 0.866 604 N CB 0.986 39.472 38.487 -0.002 0.000 0.970 604 N HN 0.604 nan 8.380 nan 0.000 0.462 605 G N 0.693 109.504 108.800 0.019 0.000 2.141 605 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 605 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 605 G C -0.178 174.668 174.900 -0.090 0.000 0.982 605 G CA -0.399 44.623 45.100 -0.131 0.000 0.662 605 G HN 0.254 nan 8.290 nan 0.000 0.527 606 N N 1.543 120.248 118.700 0.009 0.000 2.514 606 N HA 0.415 5.155 4.740 0.000 0.000 0.277 606 N C -2.551 172.992 175.510 0.055 0.000 1.126 606 N CA -1.256 51.804 53.050 0.017 0.000 0.978 606 N CB 1.034 39.523 38.487 0.003 0.000 1.106 606 N HN 0.050 nan 8.380 nan 0.000 0.461 607 P HA -0.057 nan 4.420 nan 0.000 0.263 607 P C 1.049 178.249 177.300 -0.166 0.000 1.175 607 P CA -0.034 63.081 63.100 0.025 0.000 0.761 607 P CB 0.729 32.523 31.700 0.156 0.000 0.794 608 V N 2.731 122.399 119.914 -0.411 0.000 2.343 608 V HA -0.185 3.935 4.120 0.000 0.000 0.247 608 V C 0.498 176.179 176.094 -0.687 0.000 1.051 608 V CA 1.737 63.654 62.300 -0.638 0.000 1.036 608 V CB -0.953 30.281 31.823 -0.982 0.000 0.654 608 V HN 0.456 nan 8.190 nan 0.000 0.451 609 Y N 0.334 120.461 120.300 -0.289 0.000 2.342 609 Y HA 0.483 5.033 4.550 0.000 0.000 0.338 609 Y C 0.319 176.190 175.900 -0.047 0.000 0.965 609 Y CA -1.433 56.554 58.100 -0.188 0.000 1.159 609 Y CB 0.430 38.747 38.460 -0.238 0.000 1.157 609 Y HN 0.193 nan 8.280 nan 0.000 0.486 610 E N 5.027 125.312 120.200 0.142 0.000 2.130 610 E HA 0.402 4.752 4.350 0.000 0.000 0.284 610 E C -0.842 175.852 176.600 0.156 0.000 1.018 610 E CA -0.297 56.200 56.400 0.162 0.000 0.817 610 E CB 1.514 31.277 29.700 0.105 0.000 1.078 610 E HN 0.570 nan 8.360 nan 0.000 0.396 611 I N 4.099 124.804 120.570 0.225 0.000 2.382 611 I HA 0.210 4.380 4.170 0.000 0.000 0.286 611 I C -0.332 175.855 176.117 0.117 0.000 1.002 611 I CA -0.608 60.771 61.300 0.132 0.000 1.135 611 I CB 0.852 38.977 38.000 0.209 0.000 1.288 611 I HN 0.497 nan 8.210 nan 0.000 0.448 612 N N 2.572 121.344 118.700 0.121 0.000 3.243 612 N HA 0.310 5.050 4.740 0.000 0.000 0.280 612 N C -0.064 175.642 175.510 0.326 0.000 1.545 612 N CA -0.796 52.361 53.050 0.179 0.000 0.854 612 N CB 0.474 39.036 38.487 0.125 0.000 1.612 612 N HN 0.137 nan 8.380 nan 0.000 0.577 613 D N 0.097 120.714 120.400 0.361 0.000 2.133 613 D HA -0.127 4.513 4.640 0.000 0.000 0.195 613 D C 1.054 177.618 176.300 0.439 0.000 0.997 613 D CA 1.741 56.044 54.000 0.504 0.000 0.840 613 D CB -0.060 40.976 40.800 0.393 0.000 0.947 613 D HN 0.584 nan 8.370 nan 0.000 0.452 614 K N 0.182 120.749 120.400 0.278 0.000 2.097 614 K HA -0.081 4.239 4.320 0.000 0.000 0.206 614 K C 1.750 178.484 176.600 0.222 0.000 1.049 614 K CA 0.944 57.366 56.287 0.224 0.000 0.933 614 K CB -0.016 32.575 32.500 0.151 0.000 0.717 614 K HN 0.053 nan 8.250 nan 0.000 0.442 615 N N 0.015 118.822 118.700 0.180 0.000 2.216 615 N HA -0.117 4.623 4.740 0.000 0.000 0.183 615 N C 1.387 176.959 175.510 0.103 0.000 1.017 615 N CA 0.989 54.105 53.050 0.109 0.000 0.861 615 N CB -0.275 38.217 38.487 0.008 0.000 0.986 615 N HN 0.293 nan 8.380 nan 0.000 0.428 616 W N 2.036 123.403 121.300 0.112 0.000 2.363 616 W HA -0.057 4.603 4.660 0.000 0.000 0.296 616 W C 2.428 178.960 176.519 0.021 0.000 1.212 616 W CA 0.767 58.063 57.345 -0.081 0.000 1.260 616 W CB -0.051 29.098 29.460 -0.518 0.000 1.131 616 W HN 0.076 nan 8.180 nan 0.000 0.530 617 K N -0.132 120.504 120.400 0.393 0.000 2.032 617 K HA -0.225 4.095 4.320 0.000 0.000 0.209 617 K C 1.855 178.700 176.600 0.408 0.000 1.048 617 K CA 2.066 58.657 56.287 0.507 0.000 0.927 617 K CB -0.747 32.013 32.500 0.433 0.000 0.712 617 K HN 0.118 nan 8.250 nan 0.000 0.441 618 C N 0.460 119.948 119.300 0.313 0.000 2.425 618 C HA -0.093 4.368 4.460 0.000 0.000 0.277 618 C C 2.374 177.522 174.990 0.263 0.000 1.280 618 C CA 0.533 59.691 59.018 0.234 0.000 1.744 618 C CB -1.132 26.732 27.740 0.206 0.000 1.989 618 C HN 0.589 nan 8.230 nan 0.000 0.491 619 F N 0.703 120.805 119.950 0.253 0.000 2.095 619 F HA -0.168 4.359 4.527 0.000 0.000 0.298 619 F C 1.975 177.868 175.800 0.156 0.000 1.104 619 F CA 1.875 60.047 58.000 0.286 0.000 1.232 619 F CB -0.413 38.682 39.000 0.158 0.000 0.987 619 F HN 0.172 nan 8.300 nan 0.000 0.475 620 F N 0.940 121.262 119.950 0.620 0.000 2.186 620 F HA -0.123 4.404 4.527 0.000 0.000 0.299 620 F C 2.319 178.361 175.800 0.403 0.000 1.090 620 F CA 1.620 59.968 58.000 0.580 0.000 1.307 620 F CB -0.782 38.622 39.000 0.673 0.000 1.019 620 F HN 0.026 nan 8.300 nan 0.000 0.489 621 E N 0.058 120.470 120.200 0.354 0.000 2.051 621 E HA -0.204 4.146 4.350 0.000 0.000 0.192 621 E C 2.256 178.868 176.600 0.021 0.000 0.991 621 E CA 1.225 57.710 56.400 0.141 0.000 0.799 621 E CB -0.182 29.547 29.700 0.049 0.000 0.748 621 E HN 0.395 nan 8.360 nan 0.000 0.449 622 R N 0.112 120.494 120.500 -0.196 0.000 2.148 622 R HA -0.053 4.287 4.340 0.000 0.000 0.223 622 R C 2.184 178.284 176.300 -0.332 0.000 1.088 622 R CA 1.645 57.456 56.100 -0.481 0.000 0.985 622 R CB -0.282 29.279 30.300 -1.232 0.000 0.880 622 R HN 0.267 nan 8.270 nan 0.000 0.451 623 T N -3.295 111.148 114.554 -0.185 0.000 3.069 623 T HA -0.013 4.337 4.350 0.000 0.000 0.252 623 T C 1.304 176.086 174.700 0.138 0.000 1.053 623 T CA -0.619 61.450 62.100 -0.053 0.000 0.964 623 T CB -0.129 68.647 68.868 -0.153 0.000 1.005 623 T HN 0.339 nan 8.240 nan 0.000 0.532 624 W N 3.206 124.543 121.300 0.062 0.000 2.301 624 W HA -0.312 4.348 4.660 0.000 0.000 0.325 624 W C 2.126 178.713 176.519 0.114 0.000 1.250 624 W CA 2.438 59.871 57.345 0.147 0.000 1.261 624 W CB -0.579 28.962 29.460 0.135 0.000 1.157 624 W HN 0.526 nan 8.180 nan 0.000 0.473 625 S N 0.343 116.157 115.700 0.190 0.000 2.402 625 S HA -0.142 4.328 4.470 0.000 0.000 0.229 625 S C 1.759 176.364 174.600 0.007 0.000 1.021 625 S CA 1.112 59.360 58.200 0.079 0.000 0.974 625 S CB -0.658 62.616 63.200 0.123 0.000 0.800 625 S HN 0.318 nan 8.310 nan 0.000 0.484 626 R N 0.883 121.398 120.500 0.026 0.000 2.092 626 R HA 0.186 4.527 4.340 0.000 0.000 0.231 626 R C 2.121 178.418 176.300 -0.006 0.000 1.119 626 R CA 1.246 57.358 56.100 0.021 0.000 0.970 626 R CB -0.552 29.778 30.300 0.050 0.000 0.864 626 R HN 0.406 nan 8.270 nan 0.000 0.440 627 L N 0.394 121.600 121.223 -0.029 0.000 2.376 627 L HA -0.055 4.285 4.340 0.000 0.000 0.219 627 L C -0.090 176.708 176.870 -0.120 0.000 1.133 627 L CA 0.341 55.155 54.840 -0.043 0.000 0.816 627 L CB -0.408 41.655 42.059 0.007 0.000 0.933 627 L HN 0.188 nan 8.230 nan 0.000 0.449 628 D N 0.897 121.191 120.400 -0.176 0.000 2.755 628 D HA -0.144 4.496 4.640 0.000 0.000 0.227 628 D C -0.358 175.805 176.300 -0.227 0.000 1.211 628 D CA 0.531 54.424 54.000 -0.179 0.000 0.663 628 D CB -0.437 40.321 40.800 -0.070 0.000 0.983 628 D HN -0.044 nan 8.370 nan 0.000 0.407 629 L N 0.000 120.939 121.223 -0.473 0.000 2.949 629 L HA 0.000 4.340 4.340 0.000 0.000 0.249 629 L CA 0.000 54.596 54.840 -0.407 0.000 0.813 629 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 629 L HN 0.000 nan 8.230 nan 0.000 0.502