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 1ruy_1_M DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NKLEKRIENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.895 174.900 -0.009 0.000 0.946 501 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 502 L N 1.028 122.263 121.223 0.020 0.000 2.270 502 L HA 0.473 4.813 4.340 0.000 0.000 0.210 502 L C 1.426 178.092 176.870 -0.340 0.000 1.104 502 L CA 1.312 56.068 54.840 -0.140 0.000 0.804 502 L CB -0.282 41.699 42.059 -0.131 0.000 0.937 502 L HN 0.522 nan 8.230 nan 0.000 0.450 503 F N -0.791 119.140 119.950 -0.032 0.000 2.639 503 F HA 0.411 4.938 4.527 0.000 0.000 0.302 503 F C 1.816 177.605 175.800 -0.018 0.000 1.097 503 F CA 0.222 58.209 58.000 -0.022 0.000 1.294 503 F CB -0.174 38.804 39.000 -0.036 0.000 1.027 503 F HN 0.077 nan 8.300 nan 0.000 0.550 504 G N 0.499 109.337 108.800 0.065 0.000 2.205 504 G HA2 -0.399 3.561 3.960 0.000 0.000 0.269 504 G HA3 -0.399 3.561 3.960 0.000 0.000 0.269 504 G C 1.285 176.126 174.900 -0.098 0.000 0.977 504 G CA 0.709 45.832 45.100 0.038 0.000 0.652 504 G HN 0.569 nan 8.290 nan 0.000 0.539 505 A N 0.057 122.742 122.820 -0.225 0.000 1.865 505 A HA 0.610 4.930 4.320 0.000 0.000 0.216 505 A C 1.302 178.548 177.584 -0.564 0.000 1.315 505 A CA 0.843 52.457 52.037 -0.705 0.000 0.605 505 A CB -0.183 18.523 19.000 -0.489 0.000 0.984 505 A HN 0.759 nan 8.150 nan 0.000 0.470 506 I N 0.034 120.407 120.570 -0.328 0.000 2.683 506 I HA 0.173 4.343 4.170 0.000 0.000 0.286 506 I C 1.352 177.354 176.117 -0.191 0.000 1.175 506 I CA 0.759 61.910 61.300 -0.250 0.000 1.429 506 I CB 0.507 38.409 38.000 -0.163 0.000 1.371 506 I HN 0.704 nan 8.210 nan 0.000 0.569 507 A N 4.234 126.946 122.820 -0.180 0.000 2.816 507 A HA -0.189 4.131 4.320 0.000 0.000 0.270 507 A C 0.988 178.503 177.584 -0.115 0.000 1.413 507 A CA 1.219 53.182 52.037 -0.122 0.000 0.866 507 A CB -2.147 16.802 19.000 -0.086 0.000 1.032 507 A HN 1.036 nan 8.150 nan 0.000 0.642 508 G N -1.191 107.503 108.800 -0.177 0.000 3.069 508 G HA2 0.476 4.436 3.960 0.000 0.000 0.205 508 G HA3 0.476 4.436 3.960 0.000 0.000 0.205 508 G C 0.681 175.521 174.900 -0.101 0.000 1.771 508 G CA 0.271 45.292 45.100 -0.131 0.000 0.739 508 G HN 1.151 nan 8.290 nan 0.000 0.784 509 F N 0.328 120.211 119.950 -0.111 0.000 2.771 509 F HA 0.468 4.995 4.527 0.000 0.000 0.299 509 F C 0.684 176.395 175.800 -0.149 0.000 1.177 509 F CA -0.253 57.665 58.000 -0.137 0.000 1.450 509 F CB -0.153 38.735 39.000 -0.187 0.000 1.114 509 F HN -0.084 nan 8.300 nan 0.000 0.587 510 I N 1.381 121.721 120.570 -0.384 0.000 2.859 510 I HA 0.135 4.305 4.170 0.000 0.000 0.296 510 I C 0.737 176.735 176.117 -0.199 0.000 1.300 510 I CA -0.305 60.833 61.300 -0.270 0.000 1.020 510 I CB 0.269 37.997 38.000 -0.454 0.000 1.823 510 I HN 0.103 nan 8.210 nan 0.000 0.599 511 E N 2.448 122.591 120.200 -0.094 0.000 2.276 511 E HA -0.244 4.106 4.350 0.000 0.000 0.226 511 E C 1.199 177.757 176.600 -0.069 0.000 1.090 511 E CA 1.684 58.046 56.400 -0.062 0.000 0.930 511 E CB -0.018 29.677 29.700 -0.009 0.000 0.791 511 E HN 0.731 nan 8.360 nan 0.000 0.467 512 G N -0.946 107.816 108.800 -0.064 0.000 3.015 512 G HA2 0.576 4.536 3.960 0.000 0.000 0.281 512 G HA3 0.576 4.536 3.960 0.000 0.000 0.281 512 G C -0.758 174.059 174.900 -0.138 0.000 1.386 512 G CA -0.297 44.767 45.100 -0.060 0.000 0.959 512 G HN 0.245 nan 8.290 nan 0.000 0.522 513 G N -1.719 107.028 108.800 -0.090 0.000 2.471 513 G HA2 0.516 4.476 3.960 0.000 0.000 0.332 513 G HA3 0.516 4.476 3.960 0.000 0.000 0.332 513 G C -1.247 173.691 174.900 0.062 0.000 1.176 513 G CA -0.613 44.401 45.100 -0.143 0.000 0.949 513 G HN 0.378 nan 8.290 nan 0.000 0.488 514 W N 1.773 123.089 121.300 0.026 0.000 2.282 514 W HA 0.312 4.972 4.660 0.000 0.000 0.322 514 W C 1.362 177.802 176.519 -0.130 0.000 1.011 514 W CA -1.061 56.280 57.345 -0.007 0.000 1.392 514 W CB 0.388 29.880 29.460 0.054 0.000 1.215 514 W HN 0.723 nan 8.180 nan 0.000 0.394 515 T N -1.245 113.365 114.554 0.095 0.000 2.977 515 T HA -0.115 4.235 4.350 0.000 0.000 0.271 515 T C 1.914 176.533 174.700 -0.135 0.000 1.105 515 T CA 1.604 63.700 62.100 -0.008 0.000 1.116 515 T CB 0.013 68.885 68.868 0.006 0.000 0.878 515 T HN 0.374 nan 8.240 nan 0.000 0.509 516 G N 1.239 109.844 108.800 -0.324 0.000 2.402 516 G HA2 0.088 4.048 3.960 0.000 0.000 0.216 516 G HA3 0.088 4.048 3.960 0.000 0.000 0.216 516 G C 0.537 174.940 174.900 -0.829 0.000 1.162 516 G CA 0.219 44.839 45.100 -0.799 0.000 0.777 516 G HN 0.578 nan 8.290 nan 0.000 0.539 517 L N 1.886 122.746 121.223 -0.605 0.000 2.462 517 L HA 0.303 4.643 4.340 0.000 0.000 0.272 517 L C 0.529 177.345 176.870 -0.091 0.000 1.166 517 L CA -0.156 54.587 54.840 -0.162 0.000 0.880 517 L CB 0.752 42.940 42.059 0.215 0.000 1.142 517 L HN 0.319 nan 8.230 nan 0.000 0.473 518 I N 1.227 121.758 120.570 -0.064 0.000 3.578 518 I HA 0.335 4.505 4.170 0.000 0.000 0.321 518 I C -0.499 175.582 176.117 -0.060 0.000 1.510 518 I CA 0.012 61.275 61.300 -0.062 0.000 1.002 518 I CB -0.012 37.947 38.000 -0.067 0.000 1.427 518 I HN 0.549 nan 8.210 nan 0.000 0.575 519 D N 1.075 121.444 120.400 -0.051 0.000 2.500 519 D HA 0.463 5.103 4.640 0.000 0.000 0.217 519 D C 1.039 177.262 176.300 -0.128 0.000 1.159 519 D CA 0.449 54.408 54.000 -0.069 0.000 0.828 519 D CB 2.395 43.182 40.800 -0.023 0.000 1.039 519 D HN 0.512 nan 8.370 nan 0.000 0.512 520 G N -0.428 108.281 108.800 -0.152 0.000 2.489 520 G HA2 0.186 4.146 3.960 0.000 0.000 0.305 520 G HA3 0.186 4.146 3.960 0.000 0.000 0.305 520 G C -0.952 173.801 174.900 -0.245 0.000 1.311 520 G CA -0.651 44.282 45.100 -0.278 0.000 0.813 520 G HN -0.106 nan 8.290 nan 0.000 0.480 521 W N -0.413 120.632 121.300 -0.424 0.000 2.576 521 W HA 0.304 4.964 4.660 -0.000 0.000 0.275 521 W C 0.110 176.299 176.519 -0.550 0.000 1.241 521 W CA 0.299 57.266 57.345 -0.630 0.000 1.328 521 W CB -0.259 28.564 29.460 -1.062 0.000 1.092 521 W HN 0.332 nan 8.180 nan 0.000 0.586 522 Y N -0.188 120.181 120.300 0.115 0.000 2.409 522 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 522 Y C 0.729 176.598 175.900 -0.051 0.000 0.973 522 Y CA -0.799 57.289 58.100 -0.020 0.000 1.064 522 Y CB 1.644 40.077 38.460 -0.046 0.000 1.207 522 Y HN -0.178 nan 8.280 nan 0.000 0.452 523 G N 0.932 109.773 108.800 0.068 0.000 2.554 523 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 523 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 523 G C -2.338 172.635 174.900 0.123 0.000 1.320 523 G CA -0.909 44.212 45.100 0.034 0.000 0.800 523 G HN 0.412 nan 8.290 nan 0.000 0.481 524 Y N -0.959 119.640 120.300 0.499 0.000 2.549 524 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 524 Y C 1.121 177.224 175.900 0.339 0.000 1.053 524 Y CA -0.924 57.485 58.100 0.514 0.000 1.105 524 Y CB 1.909 40.544 38.460 0.292 0.000 1.258 524 Y HN 0.662 nan 8.280 nan 0.000 0.478 525 H N 0.843 120.040 119.070 0.211 0.000 2.300 525 H HA 0.044 4.600 4.556 0.000 0.000 0.322 525 H C -0.173 175.183 175.328 0.047 0.000 1.088 525 H CA 2.066 57.916 56.048 -0.330 0.000 1.532 525 H CB 0.183 29.513 29.762 -0.720 0.000 1.488 525 H HN 0.842 nan 8.280 nan 0.000 0.607 526 H N 0.857 120.086 119.070 0.264 0.000 4.445 526 H HA -0.173 4.383 4.556 0.000 0.000 0.289 526 H C -1.248 174.176 175.328 0.159 0.000 0.656 526 H CA 0.852 57.011 56.048 0.183 0.000 0.800 526 H CB -1.484 28.342 29.762 0.105 0.000 1.122 526 H HN 0.636 nan 8.280 nan 0.000 0.319 527 Q N 4.335 123.973 119.800 -0.270 0.000 3.090 527 Q HA 0.273 4.613 4.340 0.000 0.000 0.241 527 Q C -0.716 175.130 176.000 -0.257 0.000 0.958 527 Q CA -0.586 55.019 55.803 -0.332 0.000 0.715 527 Q CB 0.503 29.121 28.738 -0.199 0.000 1.298 527 Q HN 0.656 nan 8.270 nan 0.000 0.468 528 N N 0.621 119.098 118.700 -0.372 0.000 2.447 528 N HA 0.086 4.826 4.740 0.000 0.000 0.271 528 N C 0.722 176.163 175.510 -0.115 0.000 1.226 528 N CA -0.045 52.901 53.050 -0.173 0.000 0.980 528 N CB 0.992 39.413 38.487 -0.109 0.000 1.206 528 N HN 0.395 nan 8.380 nan 0.000 0.558 529 E N -0.055 120.109 120.200 -0.061 0.000 2.058 529 E HA -0.258 4.092 4.350 0.000 0.000 0.194 529 E C 1.401 177.981 176.600 -0.033 0.000 0.997 529 E CA 1.308 57.686 56.400 -0.037 0.000 0.801 529 E CB -0.147 29.541 29.700 -0.019 0.000 0.746 529 E HN 0.645 nan 8.360 nan 0.000 0.450 530 Q N 0.127 119.913 119.800 -0.022 0.000 2.308 530 Q HA -0.050 4.290 4.340 0.000 0.000 0.209 530 Q C 0.839 176.836 176.000 -0.005 0.000 0.985 530 Q CA 0.916 56.716 55.803 -0.004 0.000 0.881 530 Q CB 0.088 28.835 28.738 0.014 0.000 0.917 530 Q HN 0.258 nan 8.270 nan 0.000 0.443 531 G N -1.403 107.374 108.800 -0.037 0.000 2.356 531 G HA2 0.175 4.135 3.960 0.000 0.000 0.300 531 G HA3 0.175 4.135 3.960 0.000 0.000 0.300 531 G C -1.161 173.655 174.900 -0.139 0.000 1.331 531 G CA -0.573 44.502 45.100 -0.043 0.000 0.905 531 G HN 0.020 nan 8.290 nan 0.000 0.587 532 S N -1.688 113.965 115.700 -0.079 0.000 2.721 532 S HA 1.033 5.503 4.470 0.000 0.000 0.296 532 S C 0.619 175.262 174.600 0.071 0.000 1.093 532 S CA 0.615 58.749 58.200 -0.110 0.000 0.959 532 S CB 1.346 64.531 63.200 -0.025 0.000 1.301 532 S HN 2.523 nan 8.310 nan 0.000 0.550 533 G N -0.595 108.123 108.800 -0.137 0.000 2.302 533 G HA2 0.275 4.236 3.960 0.000 0.000 0.276 533 G HA3 0.275 4.236 3.960 0.000 0.000 0.276 533 G C -2.480 171.996 174.900 -0.707 0.000 1.316 533 G CA -0.853 44.089 45.100 -0.263 0.000 0.988 533 G HN 0.501 nan 8.290 nan 0.000 0.479 534 Y N -0.426 119.735 120.300 -0.232 0.000 2.553 534 Y HA 0.805 5.355 4.550 0.000 0.000 0.347 534 Y C 0.420 176.292 175.900 -0.047 0.000 1.019 534 Y CA -0.195 57.787 58.100 -0.197 0.000 1.032 534 Y CB 2.569 40.917 38.460 -0.188 0.000 1.284 534 Y HN 1.426 nan 8.280 nan 0.000 0.466 535 A N 1.098 124.058 122.820 0.233 0.000 2.465 535 A HA 0.834 5.154 4.320 0.000 0.000 0.292 535 A C -1.313 176.443 177.584 0.287 0.000 1.041 535 A CA -0.470 51.687 52.037 0.199 0.000 0.718 535 A CB 0.669 19.745 19.000 0.126 0.000 1.266 535 A HN 0.983 nan 8.150 nan 0.000 0.403 536 A N 1.422 124.354 122.820 0.188 0.000 2.340 536 A HA 0.585 4.905 4.320 0.000 0.000 0.268 536 A C -0.233 177.452 177.584 0.168 0.000 1.100 536 A CA -0.216 51.909 52.037 0.147 0.000 0.803 536 A CB 0.336 19.369 19.000 0.055 0.000 1.043 536 A HN 0.756 nan 8.150 nan 0.000 0.488 537 D N 1.765 122.244 120.400 0.132 0.000 2.441 537 D HA 0.156 4.796 4.640 0.000 0.000 0.221 537 D C 1.038 177.413 176.300 0.125 0.000 1.156 537 D CA -0.214 53.889 54.000 0.171 0.000 0.896 537 D CB 0.594 41.445 40.800 0.085 0.000 1.028 537 D HN 0.407 nan 8.370 nan 0.000 0.509 538 Q N 3.047 122.907 119.800 0.101 0.000 1.998 538 Q HA -0.252 4.088 4.340 0.000 0.000 0.209 538 Q C 1.600 177.646 176.000 0.077 0.000 1.002 538 Q CA 1.467 57.306 55.803 0.059 0.000 0.858 538 Q CB -0.488 28.278 28.738 0.046 0.000 0.932 538 Q HN 0.437 nan 8.270 nan 0.000 0.416 539 K N 0.655 121.109 120.400 0.090 0.000 2.049 539 K HA -0.207 4.113 4.320 0.000 0.000 0.219 539 K C 2.157 178.826 176.600 0.114 0.000 1.056 539 K CA 2.338 58.679 56.287 0.090 0.000 0.946 539 K CB -0.570 31.985 32.500 0.091 0.000 0.723 539 K HN 0.166 nan 8.250 nan 0.000 0.453 540 S N -0.592 115.196 115.700 0.146 0.000 2.349 540 S HA -0.137 4.334 4.470 0.000 0.000 0.216 540 S C 2.040 176.842 174.600 0.336 0.000 1.033 540 S CA 1.805 60.138 58.200 0.222 0.000 1.021 540 S CB -0.905 62.458 63.200 0.271 0.000 0.968 540 S HN 0.506 nan 8.310 nan 0.000 0.426 541 T N 1.885 116.607 114.554 0.279 0.000 2.685 541 T HA -0.223 4.127 4.350 0.000 0.000 0.268 541 T C 2.011 176.738 174.700 0.045 0.000 1.034 541 T CA 1.914 64.057 62.100 0.072 0.000 1.149 541 T CB -0.424 68.359 68.868 -0.141 0.000 0.860 541 T HN 0.263 nan 8.240 nan 0.000 0.449 542 Q N 1.296 121.126 119.800 0.050 0.000 2.016 542 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 542 Q C 2.220 178.293 176.000 0.121 0.000 0.978 542 Q CA 1.430 57.257 55.803 0.040 0.000 0.833 542 Q CB -0.548 28.208 28.738 0.031 0.000 0.895 542 Q HN 0.384 nan 8.270 nan 0.000 0.427 543 N N -0.085 118.709 118.700 0.157 0.000 2.192 543 N HA -0.168 4.572 4.740 0.000 0.000 0.188 543 N C 1.374 177.070 175.510 0.310 0.000 1.013 543 N CA 1.366 54.531 53.050 0.192 0.000 0.863 543 N CB -0.293 38.295 38.487 0.168 0.000 0.990 543 N HN 0.394 nan 8.380 nan 0.000 0.430 544 A N 1.102 124.166 122.820 0.407 0.000 1.872 544 A HA 0.007 4.327 4.320 0.000 0.000 0.214 544 A C 2.340 180.309 177.584 0.642 0.000 1.187 544 A CA 0.631 53.057 52.037 0.650 0.000 0.614 544 A CB -0.537 18.956 19.000 0.822 0.000 0.826 544 A HN 0.168 nan 8.150 nan 0.000 0.442 545 I N 0.205 121.038 120.570 0.440 0.000 2.208 545 I HA -0.271 3.899 4.170 0.000 0.000 0.245 545 I C 1.867 178.106 176.117 0.203 0.000 1.097 545 I CA 1.530 62.987 61.300 0.262 0.000 1.363 545 I CB -0.473 37.502 38.000 -0.042 0.000 1.051 545 I HN 0.305 nan 8.210 nan 0.000 0.413 546 D N 0.913 121.410 120.400 0.162 0.000 2.097 546 D HA -0.140 4.500 4.640 0.000 0.000 0.195 546 D C 2.188 178.549 176.300 0.102 0.000 0.989 546 D CA 1.747 55.813 54.000 0.109 0.000 0.827 546 D CB -0.603 40.253 40.800 0.092 0.000 0.966 546 D HN 0.413 nan 8.370 nan 0.000 0.456 547 G N 1.383 110.265 108.800 0.136 0.000 2.446 547 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 547 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 547 G C 1.618 176.490 174.900 -0.047 0.000 1.168 547 G CA 0.314 45.423 45.100 0.014 0.000 0.771 547 G HN 0.156 nan 8.290 nan 0.000 0.551 548 I N 1.379 121.990 120.570 0.068 0.000 2.252 548 I HA -0.097 4.073 4.170 0.000 0.000 0.245 548 I C 2.894 179.047 176.117 0.060 0.000 1.102 548 I CA 1.348 62.680 61.300 0.055 0.000 1.385 548 I CB -1.567 36.564 38.000 0.220 0.000 1.064 548 I HN 0.099 nan 8.210 nan 0.000 0.414 549 T N 0.829 115.439 114.554 0.093 0.000 2.708 549 T HA -0.206 4.144 4.350 0.000 0.000 0.266 549 T C 1.768 176.483 174.700 0.026 0.000 1.037 549 T CA 1.967 64.104 62.100 0.063 0.000 1.146 549 T CB -0.408 68.496 68.868 0.061 0.000 0.865 549 T HN 0.280 nan 8.240 nan 0.000 0.435 550 N N 0.720 119.428 118.700 0.013 0.000 2.223 550 N HA -0.078 4.663 4.740 0.000 0.000 0.185 550 N C 1.752 177.247 175.510 -0.025 0.000 1.016 550 N CA 1.071 54.117 53.050 -0.006 0.000 0.863 550 N CB -0.060 38.420 38.487 -0.013 0.000 0.983 550 N HN 0.373 nan 8.380 nan 0.000 0.429 551 K N -0.134 120.239 120.400 -0.045 0.000 2.001 551 K HA -0.063 4.257 4.320 0.000 0.000 0.208 551 K C 1.648 178.230 176.600 -0.031 0.000 1.048 551 K CA 1.241 57.491 56.287 -0.061 0.000 0.932 551 K CB -0.163 32.273 32.500 -0.107 0.000 0.715 551 K HN -0.002 nan 8.250 nan 0.000 0.437 552 V N 2.546 122.452 119.914 -0.012 0.000 2.287 552 V HA -0.277 3.843 4.120 0.000 0.000 0.248 552 V C 2.072 178.165 176.094 -0.001 0.000 1.053 552 V CA 2.007 64.306 62.300 -0.001 0.000 1.027 552 V CB -0.742 31.091 31.823 0.016 0.000 0.646 552 V HN 0.419 nan 8.190 nan 0.000 0.447 553 N N 0.242 118.942 118.700 0.000 0.000 2.104 553 N HA -0.140 4.600 4.740 0.000 0.000 0.190 553 N C 2.103 177.611 175.510 -0.003 0.000 1.024 553 N CA 1.813 54.862 53.050 -0.001 0.000 0.853 553 N CB -0.440 38.048 38.487 0.002 0.000 1.008 553 N HN 0.404 nan 8.380 nan 0.000 0.424 554 S N 0.348 116.044 115.700 -0.007 0.000 2.382 554 S HA -0.044 4.426 4.470 0.000 0.000 0.228 554 S C 2.229 176.829 174.600 0.000 0.000 1.027 554 S CA 0.566 58.763 58.200 -0.005 0.000 0.991 554 S CB -0.147 63.044 63.200 -0.013 0.000 0.823 554 S HN 0.084 nan 8.310 nan 0.000 0.469 555 V N 1.670 121.583 119.914 -0.002 0.000 2.237 555 V HA -0.161 3.959 4.120 0.000 0.000 0.245 555 V C 2.113 178.211 176.094 0.007 0.000 1.046 555 V CA 1.561 63.864 62.300 0.006 0.000 1.007 555 V CB -0.609 31.214 31.823 0.001 0.000 0.638 555 V HN 0.349 nan 8.190 nan 0.000 0.445 556 I N 0.246 120.815 120.570 -0.001 0.000 2.194 556 I HA -0.274 3.896 4.170 0.000 0.000 0.246 556 I C 2.414 178.523 176.117 -0.013 0.000 1.093 556 I CA 1.583 62.876 61.300 -0.010 0.000 1.355 556 I CB -0.685 37.307 38.000 -0.014 0.000 1.046 556 I HN 0.410 nan 8.210 nan 0.000 0.413 557 E N 0.120 120.317 120.200 -0.005 0.000 2.085 557 E HA -0.234 4.116 4.350 0.000 0.000 0.194 557 E C 2.022 178.624 176.600 0.004 0.000 0.994 557 E CA 0.954 57.353 56.400 -0.002 0.000 0.801 557 E CB -0.118 29.584 29.700 0.004 0.000 0.743 557 E HN 0.326 nan 8.360 nan 0.000 0.453 558 K N -0.069 120.343 120.400 0.020 0.000 2.209 558 K HA -0.042 4.278 4.320 0.000 0.000 0.204 558 K C 0.717 177.340 176.600 0.038 0.000 1.048 558 K CA 0.695 57.010 56.287 0.047 0.000 0.940 558 K CB -0.045 32.498 32.500 0.073 0.000 0.729 558 K HN 0.163 nan 8.250 nan 0.000 0.451 559 M N 1.801 121.395 119.600 -0.009 0.000 2.188 559 M HA 0.157 4.637 4.480 0.000 0.000 0.357 559 M C 0.116 176.327 176.300 -0.149 0.000 1.204 559 M CA -0.599 54.642 55.300 -0.098 0.000 1.095 559 M CB 0.509 33.061 32.600 -0.080 0.000 1.604 559 M HN -0.099 nan 8.290 nan 0.000 0.464 560 N N 1.060 119.605 118.700 -0.257 0.000 2.463 560 N HA 0.358 5.098 4.740 0.000 0.000 0.270 560 N C -0.342 175.037 175.510 -0.219 0.000 1.205 560 N CA -0.140 52.794 53.050 -0.193 0.000 0.974 560 N CB 0.763 39.138 38.487 -0.187 0.000 1.197 560 N HN 0.474 nan 8.380 nan 0.000 0.504 561 T N 0.990 115.432 114.554 -0.187 0.000 2.897 561 T HA 0.077 4.427 4.350 0.000 0.000 0.294 561 T C 0.416 174.877 174.700 -0.398 0.000 1.004 561 T CA -0.178 61.717 62.100 -0.342 0.000 1.106 561 T CB 0.667 69.229 68.868 -0.510 0.000 0.949 561 T HN 0.314 nan 8.240 nan 0.000 0.520 562 Q N 2.198 121.766 119.800 -0.387 0.000 2.322 562 Q HA 0.456 4.796 4.340 0.000 0.000 0.256 562 Q C -1.151 174.641 176.000 -0.348 0.000 0.960 562 Q CA -0.118 55.533 55.803 -0.254 0.000 0.934 562 Q CB 0.177 28.814 28.738 -0.170 0.000 1.200 562 Q HN 0.520 nan 8.270 nan 0.000 0.435 563 F N 0.146 120.057 119.950 -0.064 0.000 2.363 563 F HA 0.387 4.914 4.527 -0.000 0.000 0.332 563 F C 0.924 176.704 175.800 -0.034 0.000 1.039 563 F CA -0.877 57.096 58.000 -0.045 0.000 1.127 563 F CB 0.251 39.225 39.000 -0.044 0.000 1.701 563 F HN 0.232 nan 8.300 nan 0.000 0.532 564 T N 1.714 116.397 114.554 0.215 0.000 2.792 564 T HA 0.399 4.749 4.350 0.000 0.000 0.286 564 T C -0.312 174.437 174.700 0.080 0.000 0.970 564 T CA 0.115 62.276 62.100 0.102 0.000 1.187 564 T CB -0.521 68.394 68.868 0.078 0.000 0.915 564 T HN 0.615 nan 8.240 nan 0.000 0.529 565 A N 4.034 126.887 122.820 0.055 0.000 2.605 565 A HA 0.620 4.940 4.320 0.000 0.000 0.293 565 A C -0.012 177.596 177.584 0.041 0.000 1.216 565 A CA -0.822 51.245 52.037 0.050 0.000 0.742 565 A CB 0.575 19.605 19.000 0.050 0.000 1.170 565 A HN 0.804 nan 8.150 nan 0.000 0.443 566 V N 0.164 120.099 119.914 0.036 0.000 2.881 566 V HA 0.998 5.118 4.120 0.000 0.000 0.316 566 V C 0.761 176.875 176.094 0.034 0.000 1.070 566 V CA -0.145 62.173 62.300 0.029 0.000 0.976 566 V CB 1.106 32.939 31.823 0.017 0.000 1.038 566 V HN 1.036 nan 8.190 nan 0.000 0.446 567 G N 1.333 110.153 108.800 0.033 0.000 2.631 567 G HA2 0.481 4.441 3.960 0.000 0.000 0.271 567 G HA3 0.481 4.441 3.960 0.000 0.000 0.271 567 G C -0.472 174.429 174.900 0.003 0.000 1.302 567 G CA -0.660 44.465 45.100 0.042 0.000 1.002 567 G HN 0.897 nan 8.290 nan 0.000 0.519 568 K N -0.658 119.735 120.400 -0.012 0.000 2.477 568 K HA 0.374 4.694 4.320 0.000 0.000 0.255 568 K C -0.812 175.619 176.600 -0.282 0.000 0.952 568 K CA -0.641 55.536 56.287 -0.184 0.000 0.826 568 K CB 2.918 35.262 32.500 -0.259 0.000 1.331 568 K HN 0.524 nan 8.250 nan 0.000 0.437 569 E N 1.087 121.032 120.200 -0.424 0.000 2.232 569 E HA 0.535 4.885 4.350 0.000 0.000 0.264 569 E C -1.291 174.905 176.600 -0.674 0.000 0.973 569 E CA -0.685 55.529 56.400 -0.309 0.000 0.849 569 E CB 1.041 30.652 29.700 -0.148 0.000 1.198 569 E HN 0.261 nan 8.360 nan 0.000 0.407 570 F N 1.089 121.045 119.950 0.010 0.000 2.601 570 F HA 0.204 4.732 4.527 0.000 0.000 0.309 570 F C 0.199 176.004 175.800 0.008 0.000 1.089 570 F CA -1.104 56.901 58.000 0.009 0.000 0.940 570 F CB 1.249 40.255 39.000 0.010 0.000 1.273 570 F HN 0.410 nan 8.300 nan 0.000 0.450 571 N N 0.855 119.657 118.700 0.171 0.000 2.405 571 N HA 0.215 4.955 4.740 0.000 0.000 0.269 571 N C 0.549 176.118 175.510 0.099 0.000 1.249 571 N CA -0.688 52.422 53.050 0.101 0.000 0.974 571 N CB 0.410 38.934 38.487 0.063 0.000 1.204 571 N HN 0.687 nan 8.380 nan 0.000 0.565 572 K N -0.740 119.698 120.400 0.062 0.000 2.442 572 K HA -0.052 4.268 4.320 0.000 0.000 0.199 572 K C 0.437 177.060 176.600 0.038 0.000 1.044 572 K CA 1.258 57.573 56.287 0.046 0.000 0.941 572 K CB -0.426 32.093 32.500 0.032 0.000 0.759 572 K HN 0.513 nan 8.250 nan 0.000 0.472 573 L N 1.241 122.491 121.223 0.046 0.000 2.965 573 L HA 0.223 4.563 4.340 0.000 0.000 0.254 573 L C -0.062 176.833 176.870 0.042 0.000 1.220 573 L CA -0.065 54.796 54.840 0.035 0.000 1.023 573 L CB 0.328 42.404 42.059 0.030 0.000 1.355 573 L HN 0.183 nan 8.230 nan 0.000 0.545 574 E N -0.163 120.072 120.200 0.058 0.000 3.306 574 E HA 0.044 4.394 4.350 0.000 0.000 0.197 574 E C 0.918 177.498 176.600 -0.034 0.000 0.980 574 E CA -0.113 56.322 56.400 0.059 0.000 1.259 574 E CB 0.850 30.667 29.700 0.196 0.000 1.112 574 E HN 0.171 nan 8.360 nan 0.000 0.458 575 K N 1.186 121.561 120.400 -0.041 0.000 2.148 575 K HA -0.073 4.247 4.320 0.000 0.000 0.204 575 K C 1.848 178.364 176.600 -0.139 0.000 1.050 575 K CA 1.011 57.246 56.287 -0.086 0.000 0.942 575 K CB 0.269 32.742 32.500 -0.045 0.000 0.724 575 K HN 0.048 nan 8.250 nan 0.000 0.446 576 R N 0.694 121.131 120.500 -0.106 0.000 2.073 576 R HA -0.105 4.235 4.340 0.000 0.000 0.234 576 R C 2.446 178.644 176.300 -0.171 0.000 1.134 576 R CA 1.962 57.996 56.100 -0.109 0.000 0.952 576 R CB -0.510 29.752 30.300 -0.064 0.000 0.850 576 R HN 0.414 nan 8.270 nan 0.000 0.433 577 I N -1.514 118.932 120.570 -0.206 0.000 2.546 577 I HA -0.068 4.102 4.170 0.000 0.000 0.255 577 I C 2.121 177.818 176.117 -0.701 0.000 1.163 577 I CA 1.337 62.468 61.300 -0.282 0.000 1.457 577 I CB -0.375 37.566 38.000 -0.099 0.000 1.092 577 I HN 0.163 nan 8.210 nan 0.000 0.434 578 E N 2.005 121.618 120.200 -0.977 0.000 2.077 578 E HA -0.233 4.117 4.350 0.000 0.000 0.193 578 E C 1.770 178.048 176.600 -0.536 0.000 0.989 578 E CA 1.454 57.074 56.400 -1.299 0.000 0.800 578 E CB 0.041 29.324 29.700 -0.696 0.000 0.746 578 E HN 0.539 nan 8.360 nan 0.000 0.452 579 N N 0.864 119.371 118.700 -0.323 0.000 2.216 579 N HA -0.122 4.618 4.740 0.000 0.000 0.183 579 N C 1.949 177.372 175.510 -0.145 0.000 1.017 579 N CA 0.511 53.455 53.050 -0.177 0.000 0.861 579 N CB -0.322 38.091 38.487 -0.123 0.000 0.986 579 N HN 0.244 nan 8.380 nan 0.000 0.428 580 L N 1.072 122.200 121.223 -0.159 0.000 2.012 580 L HA -0.208 4.132 4.340 0.000 0.000 0.210 580 L C 1.967 178.796 176.870 -0.068 0.000 1.073 580 L CA 1.491 56.272 54.840 -0.098 0.000 0.748 580 L CB -0.307 41.703 42.059 -0.082 0.000 0.891 580 L HN 0.147 nan 8.230 nan 0.000 0.431 581 N N 0.226 118.869 118.700 -0.095 0.000 2.166 581 N HA -0.255 4.485 4.740 0.000 0.000 0.186 581 N C 1.678 177.205 175.510 0.028 0.000 1.019 581 N CA 1.595 54.653 53.050 0.014 0.000 0.856 581 N CB -0.196 38.349 38.487 0.097 0.000 0.993 581 N HN 0.318 nan 8.380 nan 0.000 0.426 582 N N 0.458 119.142 118.700 -0.026 0.000 2.216 582 N HA -0.161 4.579 4.740 0.000 0.000 0.183 582 N C 1.567 177.072 175.510 -0.009 0.000 1.017 582 N CA 0.839 53.888 53.050 -0.002 0.000 0.861 582 N CB -0.088 38.383 38.487 -0.026 0.000 0.986 582 N HN 0.320 nan 8.380 nan 0.000 0.428 583 K N 0.646 121.024 120.400 -0.038 0.000 2.147 583 K HA -0.040 4.280 4.320 0.000 0.000 0.205 583 K C 1.834 178.391 176.600 -0.071 0.000 1.049 583 K CA 0.803 57.057 56.287 -0.056 0.000 0.936 583 K CB 0.170 32.629 32.500 -0.069 0.000 0.722 583 K HN -0.033 nan 8.250 nan 0.000 0.446 584 V N 1.544 121.437 119.914 -0.035 0.000 2.407 584 V HA -0.178 3.943 4.120 0.000 0.000 0.245 584 V C 1.648 177.778 176.094 0.059 0.000 1.041 584 V CA 1.802 64.085 62.300 -0.029 0.000 1.040 584 V CB -0.326 31.545 31.823 0.080 0.000 0.671 584 V HN 0.360 nan 8.190 nan 0.000 0.455 585 D N 0.205 120.668 120.400 0.104 0.000 2.097 585 D HA -0.149 4.491 4.640 0.000 0.000 0.197 585 D C 1.916 178.288 176.300 0.119 0.000 0.984 585 D CA 1.410 55.501 54.000 0.151 0.000 0.826 585 D CB -0.303 40.570 40.800 0.122 0.000 0.973 585 D HN 0.376 nan 8.370 nan 0.000 0.460 586 D N 0.186 120.617 120.400 0.053 0.000 2.144 586 D HA -0.084 4.556 4.640 0.000 0.000 0.199 586 D C 2.109 178.410 176.300 0.002 0.000 0.984 586 D CA 1.143 55.163 54.000 0.034 0.000 0.834 586 D CB -0.564 40.239 40.800 0.005 0.000 0.955 586 D HN 0.238 nan 8.370 nan 0.000 0.465 587 G N 0.347 109.099 108.800 -0.080 0.000 2.545 587 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 587 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 587 G C 1.537 176.322 174.900 -0.193 0.000 1.218 587 G CA 0.413 45.382 45.100 -0.219 0.000 0.787 587 G HN 0.264 nan 8.290 nan 0.000 0.571 588 F N -0.078 119.912 119.950 0.066 0.000 2.293 588 F HA 0.065 4.592 4.527 0.000 0.000 0.300 588 F C 2.402 178.330 175.800 0.213 0.000 1.086 588 F CA 0.296 58.372 58.000 0.126 0.000 1.375 588 F CB -0.086 39.052 39.000 0.230 0.000 1.045 588 F HN 0.134 nan 8.300 nan 0.000 0.516 589 L N 0.436 121.850 121.223 0.319 0.000 2.017 589 L HA -0.206 4.134 4.340 0.000 0.000 0.208 589 L C 1.825 178.818 176.870 0.205 0.000 1.073 589 L CA 1.967 56.965 54.840 0.263 0.000 0.745 589 L CB -0.917 41.244 42.059 0.169 0.000 0.894 589 L HN -0.046 nan 8.230 nan 0.000 0.432 590 D N -0.356 120.113 120.400 0.115 0.000 2.178 590 D HA -0.136 4.504 4.640 0.000 0.000 0.202 590 D C 2.326 178.671 176.300 0.075 0.000 0.974 590 D CA 1.134 55.181 54.000 0.078 0.000 0.841 590 D CB 0.025 40.831 40.800 0.010 0.000 0.953 590 D HN 0.316 nan 8.370 nan 0.000 0.478 591 I N -0.353 120.227 120.570 0.015 0.000 2.142 591 I HA -0.209 3.961 4.170 0.000 0.000 0.240 591 I C 2.277 178.353 176.117 -0.069 0.000 1.078 591 I CA 0.961 62.200 61.300 -0.103 0.000 1.343 591 I CB -1.222 36.633 38.000 -0.242 0.000 1.046 591 I HN 0.145 nan 8.210 nan 0.000 0.405 592 W N 1.161 122.565 121.300 0.173 0.000 2.402 592 W HA -0.133 4.527 4.660 0.000 0.000 0.286 592 W C 2.707 179.294 176.519 0.114 0.000 1.221 592 W CA 1.059 58.486 57.345 0.137 0.000 1.257 592 W CB -0.746 28.779 29.460 0.108 0.000 1.120 592 W HN 0.009 nan 8.180 nan 0.000 0.551 593 T N -0.540 114.198 114.554 0.306 0.000 2.777 593 T HA -0.279 4.071 4.350 0.000 0.000 0.266 593 T C 1.332 176.136 174.700 0.173 0.000 1.040 593 T CA 1.531 63.755 62.100 0.206 0.000 1.141 593 T CB -0.660 68.303 68.868 0.159 0.000 0.868 593 T HN 0.205 nan 8.240 nan 0.000 0.444 594 Y N 2.882 123.214 120.300 0.053 0.000 2.070 594 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 594 Y C 2.236 178.150 175.900 0.022 0.000 1.148 594 Y CA 1.600 59.709 58.100 0.015 0.000 1.125 594 Y CB -0.564 37.880 38.460 -0.026 0.000 0.975 594 Y HN 0.091 nan 8.280 nan 0.000 0.492 595 N N 0.581 119.357 118.700 0.127 0.000 2.094 595 N HA -0.229 4.511 4.740 0.000 0.000 0.191 595 N C 1.935 177.462 175.510 0.028 0.000 1.023 595 N CA 1.743 54.819 53.050 0.042 0.000 0.857 595 N CB -0.902 37.647 38.487 0.103 0.000 1.013 595 N HN 0.578 nan 8.380 nan 0.000 0.426 596 A N 1.097 123.982 122.820 0.109 0.000 1.873 596 A HA -0.123 4.197 4.320 0.000 0.000 0.215 596 A C 2.096 179.679 177.584 -0.002 0.000 1.186 596 A CA 1.415 53.500 52.037 0.079 0.000 0.616 596 A CB -0.464 18.604 19.000 0.113 0.000 0.823 596 A HN 0.354 nan 8.150 nan 0.000 0.442 597 E N -0.351 119.827 120.200 -0.037 0.000 2.047 597 E HA -0.109 4.241 4.350 0.000 0.000 0.191 597 E C 2.013 178.536 176.600 -0.129 0.000 0.987 597 E CA 0.816 57.175 56.400 -0.068 0.000 0.799 597 E CB -0.258 29.408 29.700 -0.057 0.000 0.752 597 E HN 0.469 nan 8.360 nan 0.000 0.449 598 L N 1.369 122.439 121.223 -0.254 0.000 2.046 598 L HA -0.155 4.185 4.340 0.000 0.000 0.208 598 L C 2.380 179.153 176.870 -0.162 0.000 1.077 598 L CA 1.243 55.904 54.840 -0.298 0.000 0.747 598 L CB -0.433 41.256 42.059 -0.618 0.000 0.896 598 L HN 0.208 nan 8.230 nan 0.000 0.432 599 L N -0.496 120.657 121.223 -0.116 0.000 1.994 599 L HA -0.164 4.176 4.340 0.000 0.000 0.208 599 L C 2.476 179.319 176.870 -0.044 0.000 1.071 599 L CA 1.684 56.491 54.840 -0.055 0.000 0.745 599 L CB -0.719 41.332 42.059 -0.013 0.000 0.892 599 L HN 0.013 nan 8.230 nan 0.000 0.431 600 V N -0.358 119.533 119.914 -0.038 0.000 2.295 600 V HA -0.313 3.807 4.120 0.000 0.000 0.246 600 V C 2.581 178.655 176.094 -0.033 0.000 1.049 600 V CA 1.931 64.214 62.300 -0.028 0.000 1.024 600 V CB -0.629 31.183 31.823 -0.019 0.000 0.648 600 V HN 0.482 nan 8.190 nan 0.000 0.447 601 L N -0.792 120.403 121.223 -0.046 0.000 2.013 601 L HA -0.223 4.117 4.340 0.000 0.000 0.212 601 L C 2.408 179.256 176.870 -0.037 0.000 1.073 601 L CA 1.959 56.773 54.840 -0.043 0.000 0.753 601 L CB -0.299 41.724 42.059 -0.059 0.000 0.890 601 L HN 0.308 nan 8.230 nan 0.000 0.432 602 L N -0.375 120.821 121.223 -0.045 0.000 2.093 602 L HA -0.154 4.186 4.340 0.000 0.000 0.208 602 L C 2.581 179.434 176.870 -0.027 0.000 1.085 602 L CA 1.437 56.257 54.840 -0.034 0.000 0.755 602 L CB -0.913 41.123 42.059 -0.039 0.000 0.904 602 L HN 0.221 nan 8.230 nan 0.000 0.435 603 E N -0.644 119.538 120.200 -0.031 0.000 2.216 603 E HA -0.090 4.260 4.350 0.000 0.000 0.192 603 E C 1.864 178.446 176.600 -0.030 0.000 0.988 603 E CA 0.315 56.694 56.400 -0.035 0.000 0.834 603 E CB -0.205 29.472 29.700 -0.039 0.000 0.772 603 E HN 0.464 nan 8.360 nan 0.000 0.479 604 N N 1.220 119.907 118.700 -0.021 0.000 2.120 604 N HA -0.173 4.567 4.740 0.000 0.000 0.188 604 N C 1.814 177.322 175.510 -0.003 0.000 1.024 604 N CA 1.012 54.055 53.050 -0.012 0.000 0.852 604 N CB -0.193 38.288 38.487 -0.010 0.000 1.003 604 N HN 0.202 nan 8.380 nan 0.000 0.424 605 E N 1.163 121.361 120.200 -0.004 0.000 2.031 605 E HA -0.073 4.277 4.350 0.000 0.000 0.193 605 E C 1.871 178.484 176.600 0.022 0.000 0.994 605 E CA 1.129 57.534 56.400 0.008 0.000 0.800 605 E CB 0.091 29.793 29.700 0.002 0.000 0.752 605 E HN 0.119 nan 8.360 nan 0.000 0.447 606 R N -0.210 120.295 120.500 0.009 0.000 2.091 606 R HA -0.094 4.246 4.340 0.000 0.000 0.238 606 R C 2.440 178.747 176.300 0.012 0.000 1.136 606 R CA 1.748 57.856 56.100 0.014 0.000 0.959 606 R CB -1.187 29.099 30.300 -0.023 0.000 0.856 606 R HN 0.291 nan 8.270 nan 0.000 0.437 607 T N 2.144 116.684 114.554 -0.024 0.000 2.708 607 T HA -0.041 4.309 4.350 0.000 0.000 0.266 607 T C 2.078 176.771 174.700 -0.012 0.000 1.037 607 T CA 0.978 63.045 62.100 -0.055 0.000 1.146 607 T CB -0.174 68.659 68.868 -0.058 0.000 0.865 607 T HN 0.129 nan 8.240 nan 0.000 0.435 608 L N 0.932 122.185 121.223 0.051 0.000 2.046 608 L HA -0.131 4.209 4.340 0.000 0.000 0.208 608 L C 2.515 179.441 176.870 0.094 0.000 1.077 608 L CA 1.229 56.126 54.840 0.095 0.000 0.747 608 L CB -0.630 41.462 42.059 0.055 0.000 0.896 608 L HN 0.197 nan 8.230 nan 0.000 0.432 609 D N -0.264 120.202 120.400 0.110 0.000 2.144 609 D HA -0.211 4.429 4.640 0.000 0.000 0.199 609 D C 1.913 178.279 176.300 0.110 0.000 0.984 609 D CA 1.114 55.229 54.000 0.192 0.000 0.834 609 D CB -0.180 40.778 40.800 0.262 0.000 0.955 609 D HN 0.197 nan 8.370 nan 0.000 0.465 610 F N 2.004 121.878 119.950 -0.127 0.000 2.095 610 F HA -0.245 4.282 4.527 0.000 0.000 0.298 610 F C 2.392 178.028 175.800 -0.273 0.000 1.104 610 F CA 1.638 59.488 58.000 -0.249 0.000 1.232 610 F CB -0.396 38.424 39.000 -0.300 0.000 0.987 610 F HN 0.043 nan 8.300 nan 0.000 0.475 611 H N -0.560 118.397 119.070 -0.189 0.000 2.321 611 H HA -0.154 4.402 4.556 0.000 0.000 0.300 611 H C 2.042 177.183 175.328 -0.310 0.000 1.087 611 H CA 1.703 57.592 56.048 -0.264 0.000 1.319 611 H CB -0.863 28.805 29.762 -0.156 0.000 1.379 611 H HN 0.301 nan 8.280 nan 0.000 0.501 612 D N 0.260 120.609 120.400 -0.084 0.000 2.133 612 D HA -0.145 4.495 4.640 0.000 0.000 0.195 612 D C 2.433 178.551 176.300 -0.303 0.000 0.997 612 D CA 1.497 55.430 54.000 -0.111 0.000 0.840 612 D CB -0.149 40.696 40.800 0.075 0.000 0.947 612 D HN 0.197 nan 8.370 nan 0.000 0.452 613 S N -0.571 114.753 115.700 -0.627 0.000 2.382 613 S HA -0.138 4.332 4.470 0.000 0.000 0.228 613 S C 1.766 175.975 174.600 -0.651 0.000 1.027 613 S CA 1.225 58.788 58.200 -1.061 0.000 0.991 613 S CB -0.274 62.072 63.200 -1.425 0.000 0.823 613 S HN 0.247 nan 8.310 nan 0.000 0.469 614 N N 1.144 119.431 118.700 -0.689 0.000 2.142 614 N HA -0.049 4.691 4.740 0.000 0.000 0.186 614 N C 1.847 176.934 175.510 -0.706 0.000 1.023 614 N CA 1.378 53.969 53.050 -0.766 0.000 0.852 614 N CB -0.938 36.889 38.487 -1.100 0.000 0.998 614 N HN 0.277 nan 8.380 nan 0.000 0.424 615 V N 1.840 121.374 119.914 -0.633 0.000 2.255 615 V HA -0.260 3.860 4.120 0.000 0.000 0.247 615 V C 2.498 178.468 176.094 -0.208 0.000 1.051 615 V CA 1.713 63.768 62.300 -0.409 0.000 1.018 615 V CB -0.508 31.133 31.823 -0.302 0.000 0.641 615 V HN 0.268 nan 8.190 nan 0.000 0.445 616 K N 1.108 121.401 120.400 -0.179 0.000 2.034 616 K HA -0.232 4.088 4.320 0.000 0.000 0.214 616 K C 1.821 178.468 176.600 0.079 0.000 1.051 616 K CA 2.250 58.546 56.287 0.016 0.000 0.931 616 K CB -0.570 31.951 32.500 0.034 0.000 0.715 616 K HN 0.473 nan 8.250 nan 0.000 0.446 617 N N 0.387 119.046 118.700 -0.068 0.000 2.166 617 N HA -0.146 4.594 4.740 0.000 0.000 0.186 617 N C 1.620 177.129 175.510 -0.002 0.000 1.019 617 N CA 1.253 54.281 53.050 -0.036 0.000 0.856 617 N CB -0.422 37.993 38.487 -0.119 0.000 0.993 617 N HN 0.192 nan 8.380 nan 0.000 0.426 618 L N 0.344 121.534 121.223 -0.056 0.000 2.079 618 L HA -0.151 4.190 4.340 0.000 0.000 0.210 618 L C 2.135 179.064 176.870 0.099 0.000 1.081 618 L CA 1.469 56.297 54.840 -0.020 0.000 0.752 618 L CB -0.908 41.087 42.059 -0.108 0.000 0.896 618 L HN 0.137 nan 8.230 nan 0.000 0.433 619 Y N 0.519 120.859 120.300 0.066 0.000 2.070 619 Y HA -0.234 4.316 4.550 0.000 0.000 0.279 619 Y C 2.496 178.502 175.900 0.177 0.000 1.134 619 Y CA 2.114 60.336 58.100 0.205 0.000 1.113 619 Y CB -0.258 38.391 38.460 0.316 0.000 0.981 619 Y HN 0.227 nan 8.280 nan 0.000 0.487 620 E N 0.796 121.149 120.200 0.255 0.000 2.147 620 E HA -0.279 4.071 4.350 0.000 0.000 0.199 620 E C 2.101 178.695 176.600 -0.010 0.000 1.005 620 E CA 1.592 58.058 56.400 0.110 0.000 0.810 620 E CB -0.413 29.375 29.700 0.147 0.000 0.736 620 E HN 0.541 nan 8.360 nan 0.000 0.460 621 K N 0.878 121.276 120.400 -0.003 0.000 2.001 621 K HA -0.105 4.215 4.320 0.000 0.000 0.208 621 K C 2.206 178.745 176.600 -0.102 0.000 1.048 621 K CA 1.248 57.519 56.287 -0.027 0.000 0.932 621 K CB -0.054 32.449 32.500 0.003 0.000 0.715 621 K HN -0.052 nan 8.250 nan 0.000 0.437 622 V N 1.949 121.774 119.914 -0.150 0.000 2.287 622 V HA -0.277 3.843 4.120 0.000 0.000 0.248 622 V C 2.679 178.416 176.094 -0.594 0.000 1.053 622 V CA 2.208 64.308 62.300 -0.333 0.000 1.027 622 V CB -0.646 30.979 31.823 -0.331 0.000 0.646 622 V HN 0.452 nan 8.190 nan 0.000 0.447 623 R N 0.901 121.062 120.500 -0.565 0.000 2.094 623 R HA -0.215 4.125 4.340 0.000 0.000 0.239 623 R C 2.440 178.600 176.300 -0.234 0.000 1.137 623 R CA 2.335 58.194 56.100 -0.402 0.000 0.943 623 R CB -0.517 29.697 30.300 -0.143 0.000 0.850 623 R HN 0.659 nan 8.270 nan 0.000 0.433 624 S N -0.332 115.283 115.700 -0.141 0.000 2.547 624 S HA -0.093 4.377 4.470 0.000 0.000 0.235 624 S C 1.740 176.300 174.600 -0.067 0.000 0.980 624 S CA 0.654 58.812 58.200 -0.071 0.000 0.941 624 S CB 0.079 63.263 63.200 -0.028 0.000 0.763 624 S HN 0.463 nan 8.310 nan 0.000 0.532 625 Q N 0.434 120.153 119.800 -0.135 0.000 2.123 625 Q HA 0.218 4.558 4.340 0.000 0.000 0.196 625 Q C 2.069 178.020 176.000 -0.081 0.000 0.958 625 Q CA 0.976 56.733 55.803 -0.075 0.000 0.841 625 Q CB -0.135 28.518 28.738 -0.141 0.000 0.915 625 Q HN 0.585 nan 8.270 nan 0.000 0.455 626 L N 0.149 121.190 121.223 -0.304 0.000 2.179 626 L HA -0.085 4.255 4.340 0.000 0.000 0.208 626 L C 1.242 178.046 176.870 -0.110 0.000 1.096 626 L CA 0.575 55.230 54.840 -0.309 0.000 0.779 626 L CB -0.324 41.375 42.059 -0.599 0.000 0.922 626 L HN 0.173 nan 8.230 nan 0.000 0.443 627 K N -0.197 120.144 120.400 -0.099 0.000 3.478 627 K HA -0.330 3.990 4.320 0.000 0.000 0.200 627 K C 1.218 177.794 176.600 -0.040 0.000 0.746 627 K CA 2.243 58.509 56.287 -0.036 0.000 0.572 627 K CB -1.113 31.394 32.500 0.012 0.000 0.767 627 K HN 0.290 nan 8.250 nan 0.000 0.790 628 N N 1.108 119.804 118.700 -0.007 0.000 2.405 628 N HA -0.005 4.735 4.740 0.000 0.000 0.175 628 N C 0.801 176.316 175.510 0.009 0.000 1.051 628 N CA 0.717 53.784 53.050 0.029 0.000 0.899 628 N CB -0.268 38.258 38.487 0.064 0.000 1.000 628 N HN 0.397 nan 8.380 nan 0.000 0.451 629 N N 0.780 119.450 118.700 -0.051 0.000 2.626 629 N HA 0.120 4.861 4.740 0.000 0.000 0.193 629 N C 0.186 175.382 175.510 -0.524 0.000 1.213 629 N CA -0.057 52.930 53.050 -0.104 0.000 0.914 629 N CB 0.227 38.776 38.487 0.103 0.000 0.994 629 N HN 0.180 nan 8.380 nan 0.000 0.447 630 A N 0.927 123.266 122.820 -0.801 0.000 2.544 630 A HA 0.420 4.740 4.320 0.000 0.000 0.291 630 A C -1.546 175.583 177.584 -0.759 0.000 1.055 630 A CA -1.050 50.334 52.037 -1.089 0.000 0.651 630 A CB 1.100 19.583 19.000 -0.862 0.000 1.296 630 A HN 0.187 nan 8.150 nan 0.000 0.431 631 K N 0.505 120.572 120.400 -0.555 0.000 2.267 631 K HA 0.710 5.030 4.320 0.000 0.000 0.246 631 K C -0.901 175.574 176.600 -0.209 0.000 0.954 631 K CA -0.604 55.549 56.287 -0.223 0.000 0.824 631 K CB 2.070 34.551 32.500 -0.033 0.000 1.167 631 K HN 0.544 nan 8.250 nan 0.000 0.431 632 E N 2.599 122.675 120.200 -0.207 0.000 2.070 632 E HA 0.046 4.396 4.350 0.000 0.000 0.282 632 E C 0.599 177.067 176.600 -0.219 0.000 1.104 632 E CA -0.387 55.810 56.400 -0.339 0.000 0.876 632 E CB 0.437 29.977 29.700 -0.267 0.000 1.055 632 E HN 0.486 nan 8.360 nan 0.000 0.401 633 I N 1.927 122.367 120.570 -0.218 0.000 2.333 633 I HA 0.040 4.210 4.170 0.000 0.000 0.246 633 I C 1.254 177.312 176.117 -0.099 0.000 1.106 633 I CA 1.144 62.374 61.300 -0.116 0.000 1.411 633 I CB -1.339 36.614 38.000 -0.078 0.000 1.082 633 I HN 0.657 nan 8.210 nan 0.000 0.420 634 G N 0.324 109.052 108.800 -0.120 0.000 2.355 634 G HA2 -0.093 3.867 3.960 0.000 0.000 0.619 634 G HA3 -0.093 3.867 3.960 0.000 0.000 0.619 634 G C -0.055 174.844 174.900 -0.002 0.000 1.337 634 G CA -0.304 44.747 45.100 -0.082 0.000 0.993 634 G HN 0.128 nan 8.290 nan 0.000 0.599 635 N N -0.795 117.946 118.700 0.068 0.000 2.714 635 N HA -0.187 4.553 4.740 0.000 0.000 0.250 635 N C 1.507 177.123 175.510 0.176 0.000 1.117 635 N CA 2.762 55.889 53.050 0.128 0.000 0.719 635 N CB -1.092 37.459 38.487 0.107 0.000 1.081 635 N HN 2.640 nan 8.380 nan 0.000 0.557 636 G N -1.123 107.787 108.800 0.183 0.000 2.221 636 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 636 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 636 G C 0.202 175.320 174.900 0.363 0.000 1.041 636 G CA 0.487 45.797 45.100 0.350 0.000 0.807 636 G HN 0.566 nan 8.290 nan 0.000 0.502 637 C N -0.587 118.772 119.300 0.098 0.000 2.411 637 C HA 0.820 5.280 4.460 0.000 0.000 0.330 637 C C -0.094 174.754 174.990 -0.236 0.000 1.224 637 C CA -0.939 58.129 59.018 0.084 0.000 1.770 637 C CB 0.837 28.628 27.740 0.085 0.000 2.297 637 C HN 0.343 nan 8.230 nan 0.000 0.507 638 F N 1.413 121.325 119.950 -0.062 0.000 2.449 638 F HA 0.409 4.937 4.527 0.000 0.000 0.342 638 F C 0.292 175.889 175.800 -0.339 0.000 1.127 638 F CA -0.474 57.362 58.000 -0.274 0.000 0.975 638 F CB 0.995 39.710 39.000 -0.475 0.000 1.146 638 F HN 0.558 nan 8.300 nan 0.000 0.444 639 E N 3.913 124.016 120.200 -0.162 0.000 2.081 639 E HA 0.351 4.702 4.350 0.000 0.000 0.281 639 E C -0.772 175.688 176.600 -0.233 0.000 0.986 639 E CA -0.489 55.853 56.400 -0.097 0.000 0.796 639 E CB 0.652 30.340 29.700 -0.019 0.000 1.085 639 E HN 0.377 nan 8.360 nan 0.000 0.398 640 F N 2.503 122.374 119.950 -0.133 0.000 2.480 640 F HA 0.040 4.567 4.527 0.000 0.000 0.319 640 F C 1.015 176.748 175.800 -0.110 0.000 1.230 640 F CA 0.460 58.306 58.000 -0.257 0.000 1.285 640 F CB 0.392 39.273 39.000 -0.198 0.000 1.208 640 F HN 0.627 nan 8.300 nan 0.000 0.579 641 Y N -1.476 118.837 120.300 0.021 0.000 2.609 641 Y HA -0.015 4.535 4.550 0.000 0.000 0.281 641 Y C 0.985 176.927 175.900 0.069 0.000 1.132 641 Y CA -0.335 57.774 58.100 0.016 0.000 1.264 641 Y CB 0.146 38.598 38.460 -0.014 0.000 1.325 641 Y HN 0.524 nan 8.280 nan 0.000 0.514 642 H N -0.054 119.215 119.070 0.333 0.000 2.557 642 H HA 0.262 4.818 4.556 0.000 0.000 0.236 642 H C -0.581 174.825 175.328 0.129 0.000 1.676 642 H CA -1.444 54.730 56.048 0.210 0.000 1.197 642 H CB -0.786 29.101 29.762 0.209 0.000 1.604 642 H HN -0.219 nan 8.280 nan 0.000 0.509 643 K N 0.228 120.764 120.400 0.226 0.000 4.292 643 K HA -0.226 4.094 4.320 0.000 0.000 0.406 643 K C -0.320 176.315 176.600 0.058 0.000 0.806 643 K CA 0.418 56.769 56.287 0.107 0.000 0.847 643 K CB -1.312 31.239 32.500 0.084 0.000 1.958 643 K HN 0.730 nan 8.250 nan 0.000 0.291 644 c N 5.231 123.713 118.600 -0.196 0.000 2.225 644 c HA 0.147 4.717 4.570 0.000 0.000 0.328 644 c C 0.627 174.595 174.090 -0.204 0.000 1.187 644 c CA -0.841 55.283 56.329 -0.342 0.000 1.665 644 c CB -0.765 40.995 42.510 -1.249 0.000 2.253 644 c HN 0.787 nan 8.230 nan 0.000 0.497 645 D N 3.557 123.905 120.400 -0.087 0.000 2.414 645 D HA 0.026 4.667 4.640 0.000 0.000 0.251 645 D C 1.017 177.309 176.300 -0.014 0.000 1.252 645 D CA -0.302 53.674 54.000 -0.041 0.000 0.999 645 D CB 0.243 41.030 40.800 -0.022 0.000 1.093 645 D HN 0.648 nan 8.370 nan 0.000 0.515 646 N N -0.631 118.082 118.700 0.023 0.000 2.037 646 N HA -0.193 4.547 4.740 0.000 0.000 0.196 646 N C 1.229 176.740 175.510 0.002 0.000 1.034 646 N CA 1.115 54.192 53.050 0.045 0.000 0.861 646 N CB 0.014 38.528 38.487 0.045 0.000 1.039 646 N HN 0.467 nan 8.380 nan 0.000 0.427 647 E N 0.350 120.545 120.200 -0.008 0.000 2.418 647 E HA -0.097 4.253 4.350 0.000 0.000 0.197 647 E C 1.881 178.476 176.600 -0.009 0.000 1.026 647 E CA 0.141 56.532 56.400 -0.015 0.000 0.862 647 E CB -0.313 29.376 29.700 -0.018 0.000 0.799 647 E HN 0.427 nan 8.360 nan 0.000 0.518 648 c N 0.186 118.781 118.600 -0.008 0.000 2.505 648 c HA -0.017 4.553 4.570 0.000 0.000 0.279 648 c C 2.441 176.550 174.090 0.032 0.000 1.316 648 c CA 0.139 56.481 56.329 0.022 0.000 1.720 648 c CB -0.599 41.902 42.510 -0.015 0.000 2.050 648 c HN 0.285 nan 8.230 nan 0.000 0.493 649 M N 1.019 120.605 119.600 -0.024 0.000 2.065 649 M HA -0.115 4.365 4.480 0.000 0.000 0.259 649 M C 2.019 178.269 176.300 -0.083 0.000 1.069 649 M CA 2.058 57.340 55.300 -0.031 0.000 1.110 649 M CB -1.932 30.686 32.600 0.030 0.000 1.328 649 M HN 0.496 nan 8.290 nan 0.000 0.405 650 E N 1.180 121.333 120.200 -0.079 0.000 2.147 650 E HA -0.178 4.172 4.350 0.000 0.000 0.199 650 E C 1.922 178.493 176.600 -0.049 0.000 1.005 650 E CA 2.415 58.764 56.400 -0.086 0.000 0.810 650 E CB -0.248 29.419 29.700 -0.054 0.000 0.736 650 E HN 0.566 nan 8.360 nan 0.000 0.460 651 S N -1.005 114.703 115.700 0.014 0.000 2.399 651 S HA -0.127 4.343 4.470 0.000 0.000 0.231 651 S C 2.096 176.755 174.600 0.099 0.000 1.022 651 S CA 1.185 59.431 58.200 0.077 0.000 0.983 651 S CB -0.571 62.712 63.200 0.138 0.000 0.803 651 S HN 0.143 nan 8.310 nan 0.000 0.480 652 V N 2.395 122.331 119.914 0.035 0.000 2.358 652 V HA -0.127 3.993 4.120 0.000 0.000 0.246 652 V C 2.896 178.893 176.094 -0.162 0.000 1.047 652 V CA 1.981 64.226 62.300 -0.092 0.000 1.035 652 V CB -0.840 30.865 31.823 -0.196 0.000 0.658 652 V HN 0.446 nan 8.190 nan 0.000 0.452 653 R N 1.863 122.184 120.500 -0.297 0.000 2.088 653 R HA -0.179 4.161 4.340 0.000 0.000 0.232 653 R C 1.891 178.185 176.300 -0.011 0.000 1.136 653 R CA 1.952 57.858 56.100 -0.324 0.000 0.926 653 R CB -0.763 29.321 30.300 -0.361 0.000 0.837 653 R HN 0.764 nan 8.270 nan 0.000 0.429 654 N N 0.321 119.019 118.700 -0.003 0.000 2.627 654 N HA 0.010 4.750 4.740 0.000 0.000 0.196 654 N C 0.756 176.296 175.510 0.049 0.000 1.268 654 N CA 0.893 53.967 53.050 0.039 0.000 0.904 654 N CB -0.028 38.475 38.487 0.027 0.000 1.016 654 N HN 0.434 nan 8.380 nan 0.000 0.448 655 G N -0.890 107.940 108.800 0.051 0.000 2.187 655 G HA2 -0.391 3.569 3.960 0.000 0.000 0.261 655 G HA3 -0.391 3.569 3.960 0.000 0.000 0.261 655 G C 0.983 175.932 174.900 0.081 0.000 1.000 655 G CA 1.234 46.372 45.100 0.064 0.000 0.718 655 G HN 0.660 nan 8.290 nan 0.000 0.519 656 T N -3.977 110.627 114.554 0.085 0.000 2.901 656 T HA 0.017 4.367 4.350 0.000 0.000 0.252 656 T C 1.777 176.551 174.700 0.124 0.000 1.035 656 T CA 1.234 63.380 62.100 0.076 0.000 1.142 656 T CB -0.219 68.674 68.868 0.042 0.000 0.869 656 T HN 1.157 nan 8.240 nan 0.000 0.442 657 Y N 3.118 123.425 120.300 0.012 0.000 1.923 657 Y HA -0.464 4.086 4.550 0.000 0.000 0.135 657 Y C 0.516 176.453 175.900 0.061 0.000 1.019 657 Y CA 2.381 60.507 58.100 0.043 0.000 0.700 657 Y CB -1.465 37.033 38.460 0.063 0.000 0.557 657 Y HN 0.604 nan 8.280 nan 0.000 0.680 658 D N -1.080 119.381 120.400 0.101 0.000 4.307 658 D HA -0.260 4.380 4.640 0.000 0.000 0.231 658 D C -1.079 175.134 176.300 -0.145 0.000 1.031 658 D CA 1.707 55.714 54.000 0.010 0.000 1.233 658 D CB -1.103 39.698 40.800 0.001 0.000 0.755 658 D HN 0.560 nan 8.370 nan 0.000 0.379 659 Y N 2.943 123.111 120.300 -0.221 0.000 2.241 659 Y HA 0.288 4.838 4.550 0.000 0.000 0.320 659 Y C -2.315 173.592 175.900 0.012 0.000 1.206 659 Y CA -1.991 55.985 58.100 -0.207 0.000 1.370 659 Y CB 0.870 39.046 38.460 -0.474 0.000 1.257 659 Y HN 0.249 nan 8.280 nan 0.000 0.403 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.169 63.100 0.115 0.000 0.800 660 P CB 0.000 31.776 31.700 0.126 0.000 0.726