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 2r6c_1_I DATA FIRST_RESID 456 DATA SEQUENCE LLPAFQNAER LLLAHXXRSR DVALVVQERI GGRFNIEEHR ALAAYIYAFY DATA SEQUENCE EEGHEADPGA LISRIPGELQ PLASELSLLL IADDVSEQEL EDYIRHVLNR DATA SEQUENCE PKWLXLKVKE QEKTEAERRK DFLTAARIAK EXIEXKK 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 456 L HA 0.000 nan 4.340 nan 0.000 0.249 456 L C 0.000 176.856 176.870 -0.023 0.000 1.165 456 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 456 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 457 L N 0.247 121.457 121.223 -0.023 0.000 0.699 457 L HA -0.055 4.285 4.340 -0.000 0.000 0.365 457 L C -2.298 174.547 176.870 -0.042 0.000 1.004 457 L CA 0.275 55.090 54.840 -0.041 0.000 1.219 457 L CB -1.276 40.745 42.059 -0.063 0.000 0.401 457 L HN 0.098 nan 8.230 nan 0.000 0.241 458 P HA 0.418 nan 4.420 nan 0.000 0.272 458 P C 0.472 177.755 177.300 -0.028 0.000 1.230 458 P CA 0.296 63.399 63.100 0.005 0.000 0.788 458 P CB 0.651 32.425 31.700 0.123 0.000 0.949 459 A N 2.705 125.574 122.820 0.081 0.000 1.852 459 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 459 A C 1.919 179.590 177.584 0.146 0.000 1.215 459 A CA 2.533 54.653 52.037 0.138 0.000 0.641 459 A CB -2.048 17.127 19.000 0.292 0.000 0.838 459 A HN 0.723 nan 8.150 nan 0.000 0.450 460 F N 0.287 120.367 119.950 0.216 0.000 2.147 460 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 460 F C 2.158 178.017 175.800 0.098 0.000 1.084 460 F CA 2.173 60.296 58.000 0.206 0.000 1.268 460 F CB -0.988 38.093 39.000 0.135 0.000 1.009 460 F HN 0.396 nan 8.300 nan 0.000 0.486 461 Q N 0.546 119.628 119.800 -1.197 0.000 2.084 461 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 461 Q C 1.980 177.746 176.000 -0.390 0.000 0.978 461 Q CA 1.657 56.910 55.803 -0.918 0.000 0.844 461 Q CB -0.222 28.032 28.738 -0.806 0.000 0.898 461 Q HN 0.514 nan 8.270 nan 0.000 0.426 462 N N 0.126 118.674 118.700 -0.253 0.000 2.223 462 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 462 N C 1.489 176.908 175.510 -0.152 0.000 1.016 462 N CA 1.175 54.130 53.050 -0.158 0.000 0.863 462 N CB -0.178 38.257 38.487 -0.086 0.000 0.983 462 N HN 0.260 nan 8.380 nan 0.000 0.429 463 A N 0.874 123.643 122.820 -0.085 0.000 1.929 463 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 463 A C 2.177 179.688 177.584 -0.123 0.000 1.176 463 A CA 1.251 53.267 52.037 -0.034 0.000 0.628 463 A CB -0.397 18.710 19.000 0.177 0.000 0.816 463 A HN 0.308 nan 8.150 nan 0.000 0.444 464 E N -0.469 119.665 120.200 -0.108 0.000 2.072 464 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 464 E C 2.229 178.662 176.600 -0.279 0.000 0.985 464 E CA 1.115 57.460 56.400 -0.091 0.000 0.801 464 E CB -0.067 29.525 29.700 -0.180 0.000 0.750 464 E HN 0.558 nan 8.360 nan 0.000 0.452 465 R N 0.022 120.306 120.500 -0.360 0.000 2.088 465 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 465 R C 2.426 178.579 176.300 -0.245 0.000 1.136 465 R CA 1.694 57.622 56.100 -0.287 0.000 0.926 465 R CB -0.398 29.780 30.300 -0.203 0.000 0.837 465 R HN 0.195 nan 8.270 nan 0.000 0.429 466 L N 0.393 121.443 121.223 -0.289 0.000 2.127 466 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 466 L C 2.276 178.943 176.870 -0.338 0.000 1.089 466 L CA 0.536 55.159 54.840 -0.361 0.000 0.757 466 L CB -0.366 41.404 42.059 -0.482 0.000 0.899 466 L HN 0.255 nan 8.230 nan 0.000 0.434 467 L N -0.823 120.219 121.223 -0.302 0.000 2.046 467 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 467 L C 2.299 179.147 176.870 -0.037 0.000 1.077 467 L CA 1.658 56.431 54.840 -0.111 0.000 0.747 467 L CB -0.593 41.481 42.059 0.026 0.000 0.896 467 L HN 0.102 nan 8.230 nan 0.000 0.432 468 L N -0.718 120.443 121.223 -0.103 0.000 2.046 468 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 468 L C 2.608 179.397 176.870 -0.135 0.000 1.077 468 L CA 1.928 56.683 54.840 -0.142 0.000 0.747 468 L CB -1.350 40.597 42.059 -0.186 0.000 0.896 468 L HN 0.276 nan 8.230 nan 0.000 0.432 469 A N -1.962 120.752 122.820 -0.177 0.000 1.978 469 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 469 A C 1.380 178.832 177.584 -0.221 0.000 1.170 469 A CA 1.104 53.009 52.037 -0.219 0.000 0.636 469 A CB -0.725 18.098 19.000 -0.296 0.000 0.810 469 A HN 0.402 nan 8.150 nan 0.000 0.448 474 S N 1.335 117.075 115.700 0.067 0.000 2.707 474 S HA 0.356 4.826 4.470 -0.000 0.000 0.312 474 S C 0.404 175.020 174.600 0.028 0.000 1.116 474 S CA -0.599 57.631 58.200 0.051 0.000 1.078 474 S CB 1.049 64.279 63.200 0.051 0.000 0.997 474 S HN 0.079 nan 8.310 nan 0.000 0.477 475 R N 2.860 123.361 120.500 0.002 0.000 2.307 475 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 475 R C 1.023 177.213 176.300 -0.184 0.000 1.000 475 R CA 0.492 56.547 56.100 -0.076 0.000 1.023 475 R CB -0.746 29.483 30.300 -0.118 0.000 0.908 475 R HN 0.675 nan 8.270 nan 0.000 0.473 476 D N -0.232 120.100 120.400 -0.114 0.000 2.183 476 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 476 D C 1.534 177.808 176.300 -0.044 0.000 0.969 476 D CA 0.549 54.491 54.000 -0.097 0.000 0.842 476 D CB 0.467 41.235 40.800 -0.054 0.000 0.957 476 D HN -0.077 nan 8.370 nan 0.000 0.484 477 V N 0.376 120.282 119.914 -0.013 0.000 2.488 477 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 477 V C 2.451 178.583 176.094 0.064 0.000 1.046 477 V CA 1.368 63.681 62.300 0.021 0.000 1.053 477 V CB -0.569 31.268 31.823 0.023 0.000 0.679 477 V HN 0.259 nan 8.190 nan 0.000 0.458 478 A N -0.133 122.727 122.820 0.066 0.000 2.024 478 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 478 A C 2.210 179.914 177.584 0.200 0.000 1.164 478 A CA 1.650 53.776 52.037 0.149 0.000 0.643 478 A CB -0.496 18.583 19.000 0.132 0.000 0.806 478 A HN 0.511 nan 8.150 nan 0.000 0.451 479 L N -0.860 120.409 121.223 0.077 0.000 2.093 479 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 479 L C 2.443 179.357 176.870 0.073 0.000 1.085 479 L CA 0.913 55.792 54.840 0.064 0.000 0.755 479 L CB -0.318 41.738 42.059 -0.005 0.000 0.904 479 L HN 0.255 nan 8.230 nan 0.000 0.435 480 V N -1.075 118.880 119.914 0.069 0.000 2.548 480 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 480 V C 2.317 178.471 176.094 0.101 0.000 1.055 480 V CA 1.083 63.423 62.300 0.066 0.000 1.065 480 V CB 0.074 31.927 31.823 0.049 0.000 0.681 480 V HN 0.200 nan 8.190 nan 0.000 0.462 481 V N -0.300 119.711 119.914 0.163 0.000 2.515 481 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 481 V C 2.350 178.605 176.094 0.268 0.000 1.058 481 V CA 2.072 64.515 62.300 0.238 0.000 1.064 481 V CB -0.667 31.355 31.823 0.332 0.000 0.675 481 V HN 0.570 nan 8.190 nan 0.000 0.461 482 Q N 0.052 119.977 119.800 0.209 0.000 2.084 482 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 482 Q C 2.379 178.323 176.000 -0.092 0.000 0.978 482 Q CA 2.017 57.750 55.803 -0.117 0.000 0.844 482 Q CB -0.074 28.476 28.738 -0.314 0.000 0.898 482 Q HN 0.752 nan 8.270 nan 0.000 0.426 483 E N -0.581 119.606 120.200 -0.020 0.000 2.216 483 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 483 E C 1.843 178.448 176.600 0.008 0.000 0.988 483 E CA 0.342 56.734 56.400 -0.014 0.000 0.834 483 E CB 0.300 30.000 29.700 -0.000 0.000 0.772 483 E HN 0.237 nan 8.360 nan 0.000 0.479 484 R N -0.099 120.420 120.500 0.032 0.000 2.075 484 R HA 0.209 4.549 4.340 -0.000 0.000 0.220 484 R C 0.881 177.197 176.300 0.028 0.000 1.118 484 R CA 0.502 56.621 56.100 0.031 0.000 0.986 484 R CB 0.279 30.603 30.300 0.041 0.000 0.884 484 R HN 0.129 nan 8.270 nan 0.000 0.439 485 I N 0.032 120.634 120.570 0.054 0.000 2.441 485 I HA 0.203 4.373 4.170 -0.000 0.000 0.295 485 I C 1.474 177.680 176.117 0.148 0.000 0.994 485 I CA -0.557 60.767 61.300 0.041 0.000 1.144 485 I CB 1.919 39.861 38.000 -0.097 0.000 1.314 485 I HN 0.134 nan 8.210 nan 0.000 0.445 486 G N 4.523 113.405 108.800 0.135 0.000 2.679 486 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 486 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 486 G C 0.805 175.945 174.900 0.400 0.000 1.267 486 G CA 0.684 45.892 45.100 0.179 0.000 0.799 486 G HN 0.757 nan 8.290 nan 0.000 0.606 487 G N -2.788 106.392 108.800 0.633 0.000 2.507 487 G HA2 0.444 4.404 3.960 -0.000 0.000 0.271 487 G HA3 0.444 4.404 3.960 -0.000 0.000 0.271 487 G C 0.686 175.769 174.900 0.305 0.000 1.189 487 G CA 0.233 45.636 45.100 0.505 0.000 0.859 487 G HN 0.532 nan 8.290 nan 0.000 0.542 488 R N -1.230 119.393 120.500 0.205 0.000 3.995 488 R HA -0.208 4.132 4.340 -0.000 0.000 0.445 488 R C 0.080 176.448 176.300 0.114 0.000 0.997 488 R CA 1.100 57.279 56.100 0.132 0.000 1.513 488 R CB -1.568 28.771 30.300 0.064 0.000 2.145 488 R HN 0.444 nan 8.270 nan 0.000 0.533 489 F N 0.836 120.874 119.950 0.145 0.000 2.450 489 F HA 0.068 4.594 4.527 -0.000 0.000 0.339 489 F C 2.023 177.928 175.800 0.175 0.000 1.146 489 F CA 0.218 58.315 58.000 0.162 0.000 1.267 489 F CB 0.355 39.452 39.000 0.161 0.000 1.178 489 F HN -0.078 nan 8.300 nan 0.000 0.585 490 N N 1.410 120.352 118.700 0.403 0.000 2.368 490 N HA 0.108 4.848 4.740 -0.000 0.000 0.176 490 N C 0.049 175.752 175.510 0.322 0.000 1.021 490 N CA 0.783 54.030 53.050 0.328 0.000 0.888 490 N CB 0.418 39.131 38.487 0.377 0.000 0.995 490 N HN 0.334 nan 8.380 nan 0.000 0.437 491 I N 1.062 121.864 120.570 0.387 0.000 2.412 491 I HA 0.112 4.282 4.170 -0.000 0.000 0.296 491 I C 1.390 177.583 176.117 0.126 0.000 0.987 491 I CA -0.466 60.977 61.300 0.239 0.000 1.180 491 I CB 2.047 40.181 38.000 0.223 0.000 1.340 491 I HN -0.110 nan 8.210 nan 0.000 0.455 492 E N 2.895 123.128 120.200 0.056 0.000 2.130 492 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 492 E C 1.343 177.923 176.600 -0.032 0.000 0.998 492 E CA 1.797 58.213 56.400 0.026 0.000 0.806 492 E CB 0.157 29.867 29.700 0.016 0.000 0.738 492 E HN 0.615 nan 8.360 nan 0.000 0.459 493 E N -0.300 119.816 120.200 -0.141 0.000 2.077 493 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 493 E C 1.965 178.447 176.600 -0.197 0.000 0.989 493 E CA 1.026 57.299 56.400 -0.211 0.000 0.800 493 E CB -0.141 29.363 29.700 -0.328 0.000 0.746 493 E HN 0.357 nan 8.360 nan 0.000 0.452 494 H N 0.029 119.067 119.070 -0.054 0.000 2.457 494 H HA 0.069 4.625 4.556 -0.000 0.000 0.294 494 H C 1.982 177.163 175.328 -0.246 0.000 1.064 494 H CA 1.012 56.966 56.048 -0.157 0.000 1.330 494 H CB 0.024 29.761 29.762 -0.041 0.000 1.395 494 H HN 0.091 nan 8.280 nan 0.000 0.541 495 R N 0.326 120.855 120.500 0.048 0.000 2.062 495 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 495 R C 2.559 178.871 176.300 0.020 0.000 1.128 495 R CA 0.986 57.124 56.100 0.064 0.000 0.960 495 R CB -0.124 30.261 30.300 0.141 0.000 0.855 495 R HN 0.223 nan 8.270 nan 0.000 0.432 496 A N 1.271 124.112 122.820 0.034 0.000 1.877 496 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 496 A C 2.173 179.850 177.584 0.156 0.000 1.186 496 A CA 1.097 53.199 52.037 0.107 0.000 0.620 496 A CB -0.635 18.418 19.000 0.089 0.000 0.822 496 A HN 0.203 nan 8.150 nan 0.000 0.443 497 L N -0.798 120.422 121.223 -0.005 0.000 2.012 497 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 497 L C 3.128 179.919 176.870 -0.132 0.000 1.073 497 L CA 1.259 56.060 54.840 -0.066 0.000 0.748 497 L CB -0.499 41.468 42.059 -0.153 0.000 0.891 497 L HN 0.481 nan 8.230 nan 0.000 0.431 498 A N -0.283 122.353 122.820 -0.307 0.000 1.908 498 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 498 A C 2.434 179.786 177.584 -0.385 0.000 1.181 498 A CA 1.758 53.454 52.037 -0.568 0.000 0.627 498 A CB -0.739 17.843 19.000 -0.696 0.000 0.818 498 A HN 0.463 nan 8.150 nan 0.000 0.445 499 A N -2.115 120.674 122.820 -0.051 0.000 2.070 499 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 499 A C 1.979 179.530 177.584 -0.055 0.000 1.159 499 A CA 1.485 53.552 52.037 0.050 0.000 0.656 499 A CB -0.621 18.389 19.000 0.016 0.000 0.800 499 A HN 0.632 nan 8.150 nan 0.000 0.453 500 Y N -0.881 119.391 120.300 -0.046 0.000 2.389 500 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 500 Y C 2.096 177.980 175.900 -0.027 0.000 1.117 500 Y CA 0.856 58.938 58.100 -0.030 0.000 1.195 500 Y CB -0.059 38.353 38.460 -0.079 0.000 1.076 500 Y HN 0.193 nan 8.280 nan 0.000 0.548 501 I N -1.360 119.216 120.570 0.010 0.000 2.163 501 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 501 I C 1.776 177.984 176.117 0.151 0.000 1.081 501 I CA 1.281 62.555 61.300 -0.044 0.000 1.353 501 I CB -0.582 37.288 38.000 -0.217 0.000 1.054 501 I HN 0.111 nan 8.210 nan 0.000 0.407 502 Y N 1.208 121.589 120.300 0.135 0.000 2.081 502 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 502 Y C 2.629 178.639 175.900 0.182 0.000 1.163 502 Y CA 1.013 59.206 58.100 0.154 0.000 1.135 502 Y CB -1.481 37.042 38.460 0.105 0.000 0.970 502 Y HN 0.158 nan 8.280 nan 0.000 0.498 503 A N 0.159 123.157 122.820 0.297 0.000 1.836 503 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 503 A C 2.031 179.751 177.584 0.227 0.000 1.214 503 A CA 1.669 53.815 52.037 0.181 0.000 0.636 503 A CB -1.578 17.459 19.000 0.062 0.000 0.847 503 A HN 0.389 nan 8.150 nan 0.000 0.451 504 F N -1.102 118.885 119.950 0.062 0.000 2.379 504 F HA -0.425 4.102 4.527 -0.000 0.000 0.267 504 F C 2.069 177.948 175.800 0.132 0.000 1.168 504 F CA 3.053 61.092 58.000 0.064 0.000 1.513 504 F CB -1.437 37.634 39.000 0.117 0.000 0.811 504 F HN 0.446 nan 8.300 nan 0.000 0.507 505 Y N 0.763 121.148 120.300 0.141 0.000 2.293 505 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 505 Y C 2.486 178.405 175.900 0.031 0.000 1.137 505 Y CA 1.944 60.072 58.100 0.045 0.000 1.202 505 Y CB -0.795 37.760 38.460 0.159 0.000 0.990 505 Y HN 0.490 nan 8.280 nan 0.000 0.537 506 E N 0.289 120.471 120.200 -0.031 0.000 2.401 506 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 506 E C 1.250 177.752 176.600 -0.163 0.000 1.023 506 E CA 0.900 57.229 56.400 -0.118 0.000 0.859 506 E CB -0.074 29.640 29.700 0.023 0.000 0.780 506 E HN 0.497 nan 8.360 nan 0.000 0.523 507 E N -0.444 119.656 120.200 -0.167 0.000 2.445 507 E HA 0.039 4.389 4.350 -0.000 0.000 0.189 507 E C 0.791 177.297 176.600 -0.157 0.000 1.069 507 E CA 0.711 57.020 56.400 -0.153 0.000 0.871 507 E CB -0.244 29.344 29.700 -0.187 0.000 0.991 507 E HN 0.303 nan 8.360 nan 0.000 0.481 508 G N 0.836 109.451 108.800 -0.309 0.000 2.153 508 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.252 508 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.252 508 G C -0.170 174.579 174.900 -0.251 0.000 0.994 508 G CA 0.448 45.337 45.100 -0.351 0.000 0.698 508 G HN 0.513 nan 8.290 nan 0.000 0.521 509 H N 1.343 120.193 119.070 -0.366 0.000 3.067 509 H HA 0.441 4.997 4.556 -0.000 0.000 0.265 509 H C 1.530 176.791 175.328 -0.111 0.000 1.234 509 H CA 0.577 56.429 56.048 -0.326 0.000 1.452 509 H CB 0.032 29.348 29.762 -0.743 0.000 1.527 509 H HN 0.608 nan 8.280 nan 0.000 0.486 510 E N 3.453 123.543 120.200 -0.184 0.000 3.220 510 E HA -0.363 3.986 4.350 -0.000 0.000 0.340 510 E C -0.188 176.462 176.600 0.082 0.000 1.110 510 E CA 1.861 58.217 56.400 -0.073 0.000 1.358 510 E CB -0.341 29.247 29.700 -0.186 0.000 1.382 510 E HN 0.733 nan 8.360 nan 0.000 0.404 511 A N 1.056 123.947 122.820 0.119 0.000 0.798 511 A HA 0.363 4.683 4.320 -0.000 0.000 0.213 511 A C -1.682 176.037 177.584 0.225 0.000 0.603 511 A CA -0.151 52.052 52.037 0.275 0.000 0.435 511 A CB 0.170 19.286 19.000 0.193 0.000 0.790 511 A HN 0.289 nan 8.150 nan 0.000 0.334 512 D N 2.974 123.553 120.400 0.297 0.000 2.751 512 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 512 D C -2.197 174.166 176.300 0.105 0.000 1.196 512 D CA 0.086 54.180 54.000 0.155 0.000 0.741 512 D CB 2.024 42.891 40.800 0.110 0.000 1.474 512 D HN 0.166 nan 8.370 nan 0.000 0.452 513 P HA -0.034 nan 4.420 nan 0.000 0.217 513 P C 1.365 178.646 177.300 -0.033 0.000 1.151 513 P CA 1.044 64.111 63.100 -0.055 0.000 0.828 513 P CB 0.245 31.910 31.700 -0.058 0.000 0.788 514 G N 0.458 109.265 108.800 0.011 0.000 2.517 514 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 514 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 514 G C 1.652 176.586 174.900 0.057 0.000 1.109 514 G CA 1.097 46.212 45.100 0.025 0.000 0.746 514 G HN 0.437 nan 8.290 nan 0.000 0.576 515 A N -0.282 122.605 122.820 0.113 0.000 1.924 515 A HA 0.423 4.743 4.320 -0.000 0.000 0.211 515 A C 2.330 179.966 177.584 0.086 0.000 1.198 515 A CA 0.481 52.654 52.037 0.226 0.000 0.657 515 A CB -0.175 19.136 19.000 0.518 0.000 0.852 515 A HN 0.300 nan 8.150 nan 0.000 0.454 516 L N 0.411 121.509 121.223 -0.208 0.000 1.948 516 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 516 L C 2.624 179.360 176.870 -0.224 0.000 1.074 516 L CA 2.000 56.557 54.840 -0.471 0.000 0.753 516 L CB -0.648 41.054 42.059 -0.595 0.000 0.888 516 L HN 0.652 nan 8.230 nan 0.000 0.432 517 I N -3.223 117.248 120.570 -0.165 0.000 2.479 517 I HA -0.252 3.918 4.170 -0.000 0.000 0.258 517 I C 1.489 177.548 176.117 -0.095 0.000 1.165 517 I CA 1.267 62.491 61.300 -0.128 0.000 1.422 517 I CB -0.508 37.434 38.000 -0.097 0.000 1.087 517 I HN 0.057 nan 8.210 nan 0.000 0.441 518 S N 0.871 116.538 115.700 -0.056 0.000 2.815 518 S HA 0.256 4.726 4.470 -0.000 0.000 0.254 518 S C 1.096 175.688 174.600 -0.013 0.000 1.197 518 S CA -0.306 57.881 58.200 -0.022 0.000 1.216 518 S CB -0.226 62.986 63.200 0.020 0.000 0.871 518 S HN 0.416 nan 8.310 nan 0.000 0.473 519 R N 0.604 121.068 120.500 -0.061 0.000 3.275 519 R HA 0.431 4.771 4.340 -0.000 0.000 0.154 519 R C -0.144 176.122 176.300 -0.056 0.000 0.843 519 R CA 0.049 56.135 56.100 -0.024 0.000 1.027 519 R CB 0.087 30.427 30.300 0.066 0.000 1.423 519 R HN 0.337 nan 8.270 nan 0.000 0.530 520 I N 2.138 122.518 120.570 -0.317 0.000 6.421 520 I HA -0.142 4.028 4.170 -0.000 0.000 0.126 520 I C -1.950 173.968 176.117 -0.333 0.000 1.825 520 I CA -0.387 60.603 61.300 -0.517 0.000 2.037 520 I CB -0.459 37.338 38.000 -0.338 0.000 3.486 520 I HN 0.131 nan 8.210 nan 0.000 0.169 521 P HA -0.254 nan 4.420 nan 0.000 0.220 521 P C 1.308 178.541 177.300 -0.111 0.000 1.155 521 P CA 2.760 65.763 63.100 -0.161 0.000 0.880 521 P CB 0.198 31.817 31.700 -0.135 0.000 0.790 522 G N -2.450 106.273 108.800 -0.128 0.000 2.797 522 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.195 522 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.195 522 G C 1.093 175.940 174.900 -0.087 0.000 1.026 522 G CA 0.286 45.331 45.100 -0.091 0.000 0.759 522 G HN 0.393 nan 8.290 nan 0.000 0.475 523 E N -0.008 120.137 120.200 -0.090 0.000 2.299 523 E HA 0.301 4.651 4.350 -0.000 0.000 0.193 523 E C 2.257 178.795 176.600 -0.103 0.000 0.998 523 E CA 0.265 56.616 56.400 -0.081 0.000 0.851 523 E CB 0.003 29.664 29.700 -0.065 0.000 0.795 523 E HN 0.507 nan 8.360 nan 0.000 0.492 524 L N 0.536 121.674 121.223 -0.141 0.000 2.418 524 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 524 L C 2.269 179.047 176.870 -0.153 0.000 1.125 524 L CA 0.435 55.175 54.840 -0.165 0.000 0.835 524 L CB -0.016 41.899 42.059 -0.240 0.000 0.953 524 L HN 0.184 nan 8.230 nan 0.000 0.454 525 Q N 0.292 120.009 119.800 -0.139 0.000 2.084 525 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 525 Q C -0.577 175.366 176.000 -0.095 0.000 0.978 525 Q CA 1.507 57.239 55.803 -0.119 0.000 0.844 525 Q CB -0.789 27.888 28.738 -0.102 0.000 0.898 525 Q HN 0.433 nan 8.270 nan 0.000 0.426 526 P HA -0.160 nan 4.420 nan 0.000 0.222 526 P C 1.193 178.449 177.300 -0.072 0.000 1.147 526 P CA 1.021 64.079 63.100 -0.069 0.000 0.790 526 P CB 0.112 31.775 31.700 -0.061 0.000 0.780 527 L N -0.155 121.017 121.223 -0.085 0.000 2.200 527 L HA 0.267 4.607 4.340 -0.000 0.000 0.200 527 L C 2.493 179.312 176.870 -0.086 0.000 1.072 527 L CA 1.601 56.391 54.840 -0.083 0.000 0.787 527 L CB -1.444 40.556 42.059 -0.098 0.000 0.957 527 L HN -0.141 nan 8.230 nan 0.000 0.459 528 A N -1.243 121.513 122.820 -0.106 0.000 1.972 528 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 528 A C 2.480 180.001 177.584 -0.105 0.000 1.169 528 A CA 1.818 53.785 52.037 -0.117 0.000 0.635 528 A CB -1.049 17.860 19.000 -0.151 0.000 0.810 528 A HN 0.549 nan 8.150 nan 0.000 0.446 529 S N -0.339 115.305 115.700 -0.093 0.000 2.348 529 S HA -0.160 4.309 4.470 -0.000 0.000 0.221 529 S C 1.658 176.215 174.600 -0.071 0.000 1.033 529 S CA 1.525 59.678 58.200 -0.078 0.000 1.010 529 S CB -0.353 62.806 63.200 -0.068 0.000 0.891 529 S HN 0.544 nan 8.310 nan 0.000 0.442 530 E N 0.585 120.744 120.200 -0.068 0.000 2.516 530 E HA 0.099 4.449 4.350 -0.000 0.000 0.199 530 E C 1.502 178.062 176.600 -0.068 0.000 1.069 530 E CA 0.181 56.544 56.400 -0.061 0.000 0.876 530 E CB -0.075 29.593 29.700 -0.054 0.000 0.843 530 E HN 0.530 nan 8.360 nan 0.000 0.530 531 L N -0.035 121.141 121.223 -0.079 0.000 2.425 531 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 531 L C 2.167 178.973 176.870 -0.105 0.000 1.065 531 L CA 0.582 55.366 54.840 -0.093 0.000 0.842 531 L CB 0.013 42.015 42.059 -0.095 0.000 1.033 531 L HN 0.004 nan 8.230 nan 0.000 0.474 532 S N -0.310 115.332 115.700 -0.096 0.000 2.474 532 S HA -0.037 4.432 4.470 -0.000 0.000 0.235 532 S C 1.614 176.167 174.600 -0.079 0.000 0.997 532 S CA 0.733 58.879 58.200 -0.090 0.000 0.949 532 S CB -0.250 62.901 63.200 -0.081 0.000 0.766 532 S HN 0.380 nan 8.310 nan 0.000 0.517 533 L N -0.005 121.174 121.223 -0.074 0.000 2.616 533 L HA 0.298 4.638 4.340 -0.000 0.000 0.229 533 L C 1.790 178.619 176.870 -0.068 0.000 1.110 533 L CA -0.159 54.644 54.840 -0.062 0.000 0.884 533 L CB -0.187 41.842 42.059 -0.051 0.000 1.115 533 L HN 0.224 nan 8.230 nan 0.000 0.481 534 L N 0.870 122.042 121.223 -0.086 0.000 1.967 534 L HA -0.102 4.238 4.340 -0.000 0.000 0.240 534 L C 0.136 176.958 176.870 -0.080 0.000 1.091 534 L CA 2.066 56.853 54.840 -0.089 0.000 0.836 534 L CB -0.048 41.940 42.059 -0.118 0.000 0.912 534 L HN 0.139 nan 8.230 nan 0.000 0.433 535 L N -1.056 120.108 121.223 -0.097 0.000 4.057 535 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 535 L C -1.811 175.005 176.870 -0.091 0.000 1.024 535 L CA -0.091 54.705 54.840 -0.073 0.000 1.268 535 L CB 0.696 42.725 42.059 -0.050 0.000 2.019 535 L HN 0.365 nan 8.230 nan 0.000 0.637 536 I N 2.188 122.712 120.570 -0.076 0.000 2.828 536 I HA 0.891 5.061 4.170 -0.000 0.000 0.295 536 I C -0.292 175.835 176.117 0.016 0.000 1.459 536 I CA -0.736 60.522 61.300 -0.070 0.000 1.015 536 I CB 1.862 39.703 38.000 -0.265 0.000 1.345 536 I HN 0.664 nan 8.210 nan 0.000 0.449 537 A N 2.319 125.194 122.820 0.092 0.000 2.354 537 A HA 0.461 4.781 4.320 -0.000 0.000 0.269 537 A C -0.453 177.238 177.584 0.178 0.000 1.109 537 A CA -0.231 51.866 52.037 0.100 0.000 0.800 537 A CB 0.340 19.392 19.000 0.087 0.000 1.045 537 A HN 0.762 nan 8.150 nan 0.000 0.489 538 D N 1.747 122.219 120.400 0.119 0.000 2.336 538 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 538 D C -0.877 175.471 176.300 0.081 0.000 1.213 538 D CA 1.139 55.221 54.000 0.136 0.000 0.870 538 D CB 0.401 41.251 40.800 0.083 0.000 1.076 538 D HN 0.595 nan 8.370 nan 0.000 0.483 539 D N 2.825 123.253 120.400 0.047 0.000 4.293 539 D HA -0.107 4.533 4.640 -0.000 0.000 0.180 539 D C -1.587 174.656 176.300 -0.095 0.000 1.264 539 D CA -0.345 53.642 54.000 -0.022 0.000 1.554 539 D CB -0.357 40.448 40.800 0.008 0.000 2.429 539 D HN 0.043 nan 8.370 nan 0.000 0.601 540 V N 2.568 122.358 119.914 -0.206 0.000 2.370 540 V HA 0.500 4.620 4.120 -0.000 0.000 0.283 540 V C 1.238 177.282 176.094 -0.084 0.000 1.023 540 V CA -0.673 61.488 62.300 -0.232 0.000 0.857 540 V CB 1.346 32.938 31.823 -0.385 0.000 0.985 540 V HN 0.573 nan 8.190 nan 0.000 0.443 541 S N 3.221 118.898 115.700 -0.037 0.000 2.559 541 S HA -0.013 4.457 4.470 -0.000 0.000 0.282 541 S C 1.614 176.194 174.600 -0.033 0.000 1.336 541 S CA 0.224 58.407 58.200 -0.030 0.000 1.037 541 S CB 0.554 63.737 63.200 -0.028 0.000 0.853 541 S HN 0.959 nan 8.310 nan 0.000 0.523 542 E N 3.268 123.451 120.200 -0.027 0.000 2.097 542 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 542 E C 1.745 178.327 176.600 -0.029 0.000 1.000 542 E CA 1.776 58.162 56.400 -0.022 0.000 0.804 542 E CB -0.437 29.253 29.700 -0.016 0.000 0.740 542 E HN 0.844 nan 8.360 nan 0.000 0.454 543 Q N 0.665 120.438 119.800 -0.044 0.000 2.204 543 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 543 Q C 2.115 178.042 176.000 -0.121 0.000 0.946 543 Q CA 0.633 56.398 55.803 -0.063 0.000 0.859 543 Q CB 0.215 28.916 28.738 -0.060 0.000 0.946 543 Q HN 0.304 nan 8.270 nan 0.000 0.474 544 E N 0.037 120.148 120.200 -0.148 0.000 2.113 544 E HA -0.279 4.071 4.350 -0.000 0.000 0.210 544 E C 1.817 178.244 176.600 -0.289 0.000 1.040 544 E CA 1.532 57.754 56.400 -0.297 0.000 0.847 544 E CB -0.163 29.485 29.700 -0.086 0.000 0.755 544 E HN 0.263 nan 8.360 nan 0.000 0.459 545 L N 1.454 122.672 121.223 -0.008 0.000 2.042 545 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 545 L C 2.094 179.000 176.870 0.060 0.000 1.076 545 L CA 1.764 56.674 54.840 0.116 0.000 0.749 545 L CB -0.454 41.647 42.059 0.070 0.000 0.893 545 L HN 0.117 nan 8.230 nan 0.000 0.432 546 E N -0.859 119.337 120.200 -0.006 0.000 2.204 546 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 546 E C 1.502 178.098 176.600 -0.007 0.000 0.989 546 E CA 1.057 57.459 56.400 0.003 0.000 0.824 546 E CB 0.063 29.759 29.700 -0.006 0.000 0.756 546 E HN 0.560 nan 8.360 nan 0.000 0.477 547 D N -0.369 119.969 120.400 -0.104 0.000 2.183 547 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 547 D C 1.682 177.922 176.300 -0.100 0.000 0.962 547 D CA 0.789 54.712 54.000 -0.128 0.000 0.849 547 D CB -0.231 40.403 40.800 -0.277 0.000 0.978 547 D HN 0.187 nan 8.370 nan 0.000 0.488 548 Y N 1.114 121.398 120.300 -0.026 0.000 2.089 548 Y HA -0.049 4.501 4.550 -0.000 0.000 0.282 548 Y C 2.470 178.396 175.900 0.043 0.000 1.139 548 Y CA 0.337 58.418 58.100 -0.031 0.000 1.123 548 Y CB -0.925 37.530 38.460 -0.009 0.000 0.980 548 Y HN -0.084 nan 8.280 nan 0.000 0.493 549 I N -0.186 120.506 120.570 0.203 0.000 2.145 549 I HA -0.390 3.780 4.170 -0.000 0.000 0.244 549 I C 2.678 178.862 176.117 0.112 0.000 1.075 549 I CA 1.664 63.030 61.300 0.111 0.000 1.332 549 I CB -0.359 37.690 38.000 0.082 0.000 1.033 549 I HN 0.120 nan 8.210 nan 0.000 0.410 550 R N -0.243 120.340 120.500 0.138 0.000 2.091 550 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 550 R C 2.415 178.837 176.300 0.204 0.000 1.136 550 R CA 1.573 57.761 56.100 0.147 0.000 0.959 550 R CB -0.277 30.112 30.300 0.148 0.000 0.856 550 R HN 0.510 nan 8.270 nan 0.000 0.437 551 H N -0.984 118.153 119.070 0.112 0.000 2.293 551 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 551 H C 2.154 177.577 175.328 0.158 0.000 1.082 551 H CA 1.741 57.885 56.048 0.160 0.000 1.308 551 H CB 0.083 29.962 29.762 0.195 0.000 1.375 551 H HN 0.069 nan 8.280 nan 0.000 0.495 552 V N 1.436 121.498 119.914 0.246 0.000 2.255 552 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 552 V C 2.780 178.898 176.094 0.041 0.000 1.051 552 V CA 1.533 63.902 62.300 0.116 0.000 1.018 552 V CB -0.730 31.035 31.823 -0.097 0.000 0.641 552 V HN 0.303 nan 8.190 nan 0.000 0.445 553 L N 1.218 122.454 121.223 0.022 0.000 2.042 553 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 553 L C 1.565 178.444 176.870 0.015 0.000 1.076 553 L CA 1.943 56.785 54.840 0.004 0.000 0.749 553 L CB -0.501 41.562 42.059 0.006 0.000 0.893 553 L HN 0.691 nan 8.230 nan 0.000 0.432 554 N N -0.845 117.879 118.700 0.039 0.000 2.714 554 N HA 0.002 4.742 4.740 -0.000 0.000 0.298 554 N C 0.897 176.464 175.510 0.095 0.000 1.298 554 N CA -0.225 52.841 53.050 0.026 0.000 1.007 554 N CB 0.413 38.896 38.487 -0.006 0.000 1.318 554 N HN 0.060 nan 8.380 nan 0.000 0.516 555 R N 0.723 121.256 120.500 0.055 0.000 2.123 555 R HA 0.334 4.674 4.340 -0.000 0.000 0.209 555 R C -0.976 175.315 176.300 -0.015 0.000 1.078 555 R CA 0.458 56.559 56.100 0.002 0.000 1.028 555 R CB -1.138 29.038 30.300 -0.206 0.000 0.939 555 R HN 0.160 nan 8.270 nan 0.000 0.463 556 P HA -0.151 nan 4.420 nan 0.000 0.218 556 P C 0.271 177.555 177.300 -0.028 0.000 1.146 556 P CA 1.656 64.744 63.100 -0.020 0.000 0.813 556 P CB -0.002 31.690 31.700 -0.012 0.000 0.778 557 K N -2.319 118.047 120.400 -0.057 0.000 2.211 557 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 557 K C 1.884 178.365 176.600 -0.199 0.000 1.050 557 K CA 1.226 57.424 56.287 -0.148 0.000 0.945 557 K CB -0.394 31.972 32.500 -0.223 0.000 0.732 557 K HN 0.254 nan 8.250 nan 0.000 0.451 558 W N 1.036 122.271 121.300 -0.108 0.000 2.481 558 W HA 0.067 4.727 4.660 -0.000 0.000 0.293 558 W C 1.033 177.494 176.519 -0.096 0.000 1.201 558 W CA -0.647 56.635 57.345 -0.106 0.000 1.328 558 W CB -0.248 29.127 29.460 -0.141 0.000 1.112 558 W HN -0.017 nan 8.180 nan 0.000 0.546 562 K N 0.596 121.017 120.400 0.035 0.000 2.444 562 K HA 0.353 4.673 4.320 -0.000 0.000 0.193 562 K C 1.465 178.078 176.600 0.021 0.000 1.024 562 K CA 0.613 56.922 56.287 0.038 0.000 1.077 562 K CB 0.439 32.970 32.500 0.052 0.000 0.833 562 K HN 0.291 nan 8.250 nan 0.000 0.517 563 V N 1.948 121.868 119.914 0.010 0.000 2.331 563 V HA -0.209 3.911 4.120 -0.000 0.000 0.242 563 V C 2.132 178.226 176.094 0.000 0.000 1.034 563 V CA 1.566 63.868 62.300 0.003 0.000 1.027 563 V CB -0.201 31.620 31.823 -0.003 0.000 0.667 563 V HN 0.356 nan 8.190 nan 0.000 0.457 564 K N 0.889 121.286 120.400 -0.004 0.000 2.288 564 K HA -0.197 4.123 4.320 -0.000 0.000 0.201 564 K C 1.839 178.440 176.600 0.002 0.000 1.048 564 K CA 1.719 58.002 56.287 -0.006 0.000 0.956 564 K CB -0.180 32.312 32.500 -0.014 0.000 0.746 564 K HN 0.414 nan 8.250 nan 0.000 0.461 565 E N 1.664 121.870 120.200 0.010 0.000 2.110 565 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 565 E C 1.804 178.413 176.600 0.015 0.000 0.988 565 E CA 1.428 57.839 56.400 0.018 0.000 0.804 565 E CB -0.060 29.658 29.700 0.030 0.000 0.745 565 E HN 0.301 nan 8.360 nan 0.000 0.458 566 Q N 0.001 119.807 119.800 0.011 0.000 2.435 566 Q HA -0.014 4.326 4.340 -0.000 0.000 0.207 566 Q C 1.414 177.415 176.000 0.001 0.000 0.956 566 Q CA 0.790 56.597 55.803 0.007 0.000 0.917 566 Q CB 0.291 29.033 28.738 0.007 0.000 0.997 566 Q HN 0.548 nan 8.270 nan 0.000 0.497 567 E N 0.071 120.271 120.200 -0.001 0.000 2.276 567 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 567 E C 1.780 178.376 176.600 -0.007 0.000 0.983 567 E CA 0.022 56.418 56.400 -0.007 0.000 0.861 567 E CB 0.261 29.956 29.700 -0.008 0.000 0.817 567 E HN 0.166 nan 8.360 nan 0.000 0.485 568 K N 1.094 121.495 120.400 0.000 0.000 1.991 568 K HA -0.173 4.146 4.320 -0.000 0.000 0.212 568 K C 2.266 178.868 176.600 0.003 0.000 1.049 568 K CA 1.902 58.192 56.287 0.006 0.000 0.932 568 K CB -0.354 32.156 32.500 0.016 0.000 0.717 568 K HN 0.002 nan 8.250 nan 0.000 0.441 569 T N -0.010 114.549 114.554 0.007 0.000 2.962 569 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 569 T C 1.650 176.343 174.700 -0.011 0.000 1.088 569 T CA 1.642 63.746 62.100 0.007 0.000 1.127 569 T CB -0.106 68.770 68.868 0.014 0.000 0.883 569 T HN 0.374 nan 8.240 nan 0.000 0.493 570 E N 0.383 120.573 120.200 -0.016 0.000 2.170 570 E HA 0.276 4.626 4.350 -0.000 0.000 0.191 570 E C 2.151 178.721 176.600 -0.049 0.000 0.981 570 E CA 0.985 57.369 56.400 -0.028 0.000 0.830 570 E CB -0.533 29.155 29.700 -0.021 0.000 0.775 570 E HN 0.540 nan 8.360 nan 0.000 0.470 571 A N 0.502 123.291 122.820 -0.051 0.000 1.929 571 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 571 A C 2.112 179.610 177.584 -0.142 0.000 1.176 571 A CA 1.494 53.483 52.037 -0.080 0.000 0.628 571 A CB -0.504 18.463 19.000 -0.056 0.000 0.816 571 A HN 0.333 nan 8.150 nan 0.000 0.444 572 E N -0.516 119.619 120.200 -0.107 0.000 2.153 572 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 572 E C 2.243 178.727 176.600 -0.193 0.000 0.988 572 E CA 0.727 57.041 56.400 -0.142 0.000 0.811 572 E CB -0.044 29.658 29.700 0.005 0.000 0.746 572 E HN 0.537 nan 8.360 nan 0.000 0.466 573 R N 0.115 120.545 120.500 -0.118 0.000 2.093 573 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 573 R C 2.051 178.274 176.300 -0.129 0.000 1.101 573 R CA 1.182 57.226 56.100 -0.093 0.000 0.979 573 R CB -0.028 30.243 30.300 -0.049 0.000 0.877 573 R HN 0.129 nan 8.270 nan 0.000 0.441 574 R N 1.017 121.428 120.500 -0.148 0.000 2.346 574 R HA 0.076 4.416 4.340 -0.000 0.000 0.225 574 R C -0.168 175.992 176.300 -0.235 0.000 0.987 574 R CA 0.222 56.235 56.100 -0.145 0.000 1.106 574 R CB -0.133 30.105 30.300 -0.104 0.000 1.090 574 R HN -0.038 nan 8.270 nan 0.000 0.502 575 K N 0.364 120.517 120.400 -0.411 0.000 3.088 575 K HA -0.166 4.154 4.320 -0.000 0.000 0.273 575 K C -0.398 175.772 176.600 -0.717 0.000 1.111 575 K CA 1.157 56.976 56.287 -0.780 0.000 0.803 575 K CB -1.089 31.188 32.500 -0.371 0.000 1.226 575 K HN 0.267 nan 8.250 nan 0.000 0.485 576 D N 0.112 120.223 120.400 -0.482 0.000 3.085 576 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 576 D C 0.722 176.921 176.300 -0.167 0.000 1.232 576 D CA -0.360 53.496 54.000 -0.240 0.000 0.913 576 D CB -0.272 40.446 40.800 -0.137 0.000 1.108 576 D HN 0.096 nan 8.370 nan 0.000 0.468 577 F N 0.130 120.081 119.950 0.001 0.000 2.115 577 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 577 F C 2.199 177.999 175.800 0.000 0.000 1.092 577 F CA 0.930 58.931 58.000 0.001 0.000 1.245 577 F CB -0.400 38.601 39.000 0.001 0.000 0.995 577 F HN 0.235 nan 8.300 nan 0.000 0.481 578 L N -1.033 120.296 121.223 0.176 0.000 2.291 578 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 578 L C 2.159 179.064 176.870 0.058 0.000 1.120 578 L CA 1.140 56.040 54.840 0.101 0.000 0.799 578 L CB -0.956 41.148 42.059 0.075 0.000 0.925 578 L HN 0.167 nan 8.230 nan 0.000 0.446 579 T N -0.164 114.412 114.554 0.037 0.000 2.851 579 T HA -0.050 4.300 4.350 -0.000 0.000 0.262 579 T C 2.104 176.815 174.700 0.019 0.000 1.043 579 T CA 1.095 63.203 62.100 0.014 0.000 1.140 579 T CB -0.126 68.737 68.868 -0.008 0.000 0.872 579 T HN 0.395 nan 8.240 nan 0.000 0.446 580 A N 1.628 124.464 122.820 0.027 0.000 1.933 580 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 580 A C 2.630 180.243 177.584 0.048 0.000 1.175 580 A CA 1.773 53.831 52.037 0.034 0.000 0.628 580 A CB -1.074 17.955 19.000 0.048 0.000 0.814 580 A HN 0.501 nan 8.150 nan 0.000 0.444 581 A N -0.422 122.437 122.820 0.065 0.000 1.933 581 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 581 A C 2.263 179.866 177.584 0.031 0.000 1.175 581 A CA 1.483 53.551 52.037 0.052 0.000 0.628 581 A CB -0.450 18.584 19.000 0.058 0.000 0.814 581 A HN 0.534 nan 8.150 nan 0.000 0.444 582 R N -0.601 119.914 120.500 0.025 0.000 2.070 582 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 582 R C 2.070 178.374 176.300 0.007 0.000 1.137 582 R CA 1.625 57.733 56.100 0.013 0.000 0.945 582 R CB -0.514 29.791 30.300 0.009 0.000 0.845 582 R HN 0.570 nan 8.270 nan 0.000 0.430 583 I N 0.545 121.120 120.570 0.007 0.000 2.151 583 I HA -0.322 3.847 4.170 -0.000 0.000 0.243 583 I C 2.533 178.652 176.117 0.003 0.000 1.080 583 I CA 1.530 62.831 61.300 0.002 0.000 1.339 583 I CB -0.434 37.567 38.000 0.002 0.000 1.039 583 I HN 0.248 nan 8.210 nan 0.000 0.409 584 A N 0.208 123.036 122.820 0.013 0.000 1.969 584 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 584 A C 2.376 179.965 177.584 0.009 0.000 1.169 584 A CA 1.483 53.529 52.037 0.015 0.000 0.635 584 A CB -0.446 18.570 19.000 0.026 0.000 0.810 584 A HN 0.355 nan 8.150 nan 0.000 0.445 585 K N 0.092 120.496 120.400 0.007 0.000 2.288 585 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 585 K C 0.872 177.467 176.600 -0.009 0.000 1.048 585 K CA 0.525 56.813 56.287 0.001 0.000 0.956 585 K CB -0.007 32.495 32.500 0.003 0.000 0.746 585 K HN 0.662 nan 8.250 nan 0.000 0.461 592 K N 0.000 120.353 120.400 -0.079 0.000 2.780 592 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 592 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 592 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 592 K HN 0.000 nan 8.250 nan 0.000 0.543