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_H 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 0.000 176.855 176.870 -0.026 0.000 1.165 456 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 456 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 457 L N 0.413 121.620 121.223 -0.027 0.000 0.699 457 L HA -0.059 4.277 4.340 -0.008 0.000 0.365 457 L C -2.276 174.566 176.870 -0.047 0.000 1.004 457 L CA 0.378 55.189 54.840 -0.047 0.000 1.219 457 L CB -1.168 40.849 42.059 -0.070 0.000 0.401 457 L HN 0.136 nan 8.230 nan 0.000 0.241 458 P HA 0.421 nan 4.420 nan 0.000 0.274 458 P C 0.457 177.736 177.300 -0.035 0.000 1.237 458 P CA 0.249 63.349 63.100 -0.002 0.000 0.793 458 P CB 0.721 32.490 31.700 0.114 0.000 0.977 459 A N 2.681 125.546 122.820 0.076 0.000 1.859 459 A HA -0.262 4.053 4.320 -0.008 0.000 0.218 459 A C 1.917 179.593 177.584 0.154 0.000 1.209 459 A CA 2.490 54.614 52.037 0.144 0.000 0.639 459 A CB -2.018 17.162 19.000 0.301 0.000 0.835 459 A HN 0.724 nan 8.150 nan 0.000 0.450 460 F N 0.203 120.266 119.950 0.189 0.000 2.147 460 F HA -0.253 4.271 4.527 -0.006 0.000 0.301 460 F C 2.171 178.016 175.800 0.075 0.000 1.084 460 F CA 2.092 60.200 58.000 0.180 0.000 1.268 460 F CB -0.970 38.090 39.000 0.099 0.000 1.009 460 F HN 0.371 nan 8.300 nan 0.000 0.486 461 Q N 0.559 119.613 119.800 -1.243 0.000 2.050 461 Q HA -0.202 4.133 4.340 -0.008 0.000 0.202 461 Q C 2.034 177.788 176.000 -0.410 0.000 0.980 461 Q CA 1.637 56.875 55.803 -0.941 0.000 0.840 461 Q CB -0.261 27.973 28.738 -0.840 0.000 0.898 461 Q HN 0.493 nan 8.270 nan 0.000 0.424 462 N N 0.048 118.584 118.700 -0.273 0.000 2.223 462 N HA -0.143 4.592 4.740 -0.008 0.000 0.185 462 N C 1.463 176.847 175.510 -0.209 0.000 1.016 462 N CA 1.252 54.192 53.050 -0.183 0.000 0.863 462 N CB -0.151 38.273 38.487 -0.105 0.000 0.983 462 N HN 0.271 nan 8.380 nan 0.000 0.429 463 A N 0.719 123.443 122.820 -0.160 0.000 1.929 463 A HA -0.092 4.223 4.320 -0.008 0.000 0.216 463 A C 2.169 179.625 177.584 -0.213 0.000 1.176 463 A CA 1.192 53.114 52.037 -0.192 0.000 0.628 463 A CB -0.423 18.622 19.000 0.075 0.000 0.816 463 A HN 0.304 nan 8.150 nan 0.000 0.444 464 E N -0.205 119.901 120.200 -0.156 0.000 2.023 464 E HA -0.238 4.107 4.350 -0.008 0.000 0.196 464 E C 2.214 178.649 176.600 -0.275 0.000 1.003 464 E CA 1.576 57.894 56.400 -0.137 0.000 0.809 464 E CB -0.123 29.405 29.700 -0.286 0.000 0.755 464 E HN 0.540 nan 8.360 nan 0.000 0.449 465 R N -0.032 120.242 120.500 -0.377 0.000 2.132 465 R HA -0.191 4.144 4.340 -0.008 0.000 0.233 465 R C 2.509 178.673 176.300 -0.227 0.000 1.125 465 R CA 2.064 58.010 56.100 -0.257 0.000 0.914 465 R CB -0.555 29.632 30.300 -0.188 0.000 0.845 465 R HN 0.227 nan 8.270 nan 0.000 0.431 466 L N 0.243 121.291 121.223 -0.291 0.000 2.079 466 L HA -0.240 4.095 4.340 -0.008 0.000 0.210 466 L C 2.383 179.078 176.870 -0.292 0.000 1.081 466 L CA 0.732 55.360 54.840 -0.353 0.000 0.752 466 L CB -0.426 41.318 42.059 -0.524 0.000 0.896 466 L HN 0.271 nan 8.230 nan 0.000 0.433 467 L N -0.790 120.281 121.223 -0.254 0.000 2.017 467 L HA -0.223 4.112 4.340 -0.008 0.000 0.208 467 L C 2.335 179.208 176.870 0.004 0.000 1.073 467 L CA 1.662 56.469 54.840 -0.055 0.000 0.745 467 L CB -0.604 41.487 42.059 0.054 0.000 0.894 467 L HN 0.079 nan 8.230 nan 0.000 0.432 468 L N -0.567 120.620 121.223 -0.059 0.000 1.989 468 L HA -0.194 4.141 4.340 -0.008 0.000 0.211 468 L C 2.649 179.452 176.870 -0.111 0.000 1.071 468 L CA 2.119 56.894 54.840 -0.108 0.000 0.749 468 L CB -1.464 40.508 42.059 -0.145 0.000 0.890 468 L HN 0.293 nan 8.230 nan 0.000 0.431 469 A N -1.923 120.802 122.820 -0.158 0.000 1.997 469 A HA -0.196 4.119 4.320 -0.008 0.000 0.221 469 A C 1.388 178.840 177.584 -0.220 0.000 1.172 469 A CA 1.346 53.257 52.037 -0.211 0.000 0.645 469 A CB -0.829 17.997 19.000 -0.289 0.000 0.813 469 A HN 0.436 nan 8.150 nan 0.000 0.454 474 S N 1.613 117.350 115.700 0.062 0.000 2.640 474 S HA 0.356 4.821 4.470 -0.008 0.000 0.320 474 S C 0.292 174.906 174.600 0.022 0.000 1.097 474 S CA -0.613 57.616 58.200 0.048 0.000 1.092 474 S CB 0.968 64.199 63.200 0.051 0.000 0.988 474 S HN 0.083 nan 8.310 nan 0.000 0.470 475 R N 3.090 123.589 120.500 -0.001 0.000 2.325 475 R HA 0.145 4.480 4.340 -0.008 0.000 0.214 475 R C 0.581 176.747 176.300 -0.224 0.000 0.961 475 R CA 0.224 56.270 56.100 -0.091 0.000 1.086 475 R CB -0.827 29.420 30.300 -0.088 0.000 1.037 475 R HN 0.692 nan 8.270 nan 0.000 0.493 476 D N -0.846 119.486 120.400 -0.114 0.000 2.301 476 D HA -0.011 4.624 4.640 -0.008 0.000 0.206 476 D C 1.464 177.736 176.300 -0.046 0.000 0.979 476 D CA 0.317 54.258 54.000 -0.099 0.000 0.874 476 D CB 0.613 41.382 40.800 -0.053 0.000 0.968 476 D HN -0.108 nan 8.370 nan 0.000 0.510 477 V N 0.566 120.471 119.914 -0.016 0.000 2.407 477 V HA -0.052 4.063 4.120 -0.008 0.000 0.245 477 V C 2.531 178.662 176.094 0.061 0.000 1.041 477 V CA 1.443 63.755 62.300 0.020 0.000 1.040 477 V CB -0.665 31.175 31.823 0.028 0.000 0.671 477 V HN 0.266 nan 8.190 nan 0.000 0.455 478 A N 0.048 122.907 122.820 0.064 0.000 1.948 478 A HA -0.218 4.097 4.320 -0.008 0.000 0.220 478 A C 2.207 179.911 177.584 0.200 0.000 1.177 478 A CA 1.950 54.072 52.037 0.143 0.000 0.636 478 A CB -0.611 18.459 19.000 0.118 0.000 0.815 478 A HN 0.520 nan 8.150 nan 0.000 0.449 479 L N -0.882 120.388 121.223 0.078 0.000 2.141 479 L HA -0.136 4.199 4.340 -0.008 0.000 0.209 479 L C 2.450 179.364 176.870 0.073 0.000 1.094 479 L CA 0.835 55.717 54.840 0.069 0.000 0.763 479 L CB -0.407 41.649 42.059 -0.004 0.000 0.908 479 L HN 0.262 nan 8.230 nan 0.000 0.437 480 V N -0.827 119.128 119.914 0.069 0.000 2.379 480 V HA -0.185 3.930 4.120 -0.008 0.000 0.245 480 V C 2.369 178.521 176.094 0.095 0.000 1.044 480 V CA 1.228 63.566 62.300 0.063 0.000 1.036 480 V CB 0.085 31.936 31.823 0.047 0.000 0.664 480 V HN 0.202 nan 8.190 nan 0.000 0.453 481 V N -0.340 119.667 119.914 0.156 0.000 2.407 481 V HA -0.325 3.790 4.120 -0.008 0.000 0.248 481 V C 2.326 178.563 176.094 0.238 0.000 1.055 481 V CA 2.172 64.605 62.300 0.220 0.000 1.049 481 V CB -0.763 31.251 31.823 0.318 0.000 0.662 481 V HN 0.574 nan 8.190 nan 0.000 0.455 482 Q N 0.108 120.032 119.800 0.206 0.000 2.050 482 Q HA -0.260 4.075 4.340 -0.008 0.000 0.202 482 Q C 2.411 178.353 176.000 -0.096 0.000 0.980 482 Q CA 2.071 57.811 55.803 -0.104 0.000 0.840 482 Q CB -0.120 28.470 28.738 -0.248 0.000 0.898 482 Q HN 0.750 nan 8.270 nan 0.000 0.424 483 E N -0.566 119.619 120.200 -0.024 0.000 2.208 483 E HA -0.166 4.179 4.350 -0.008 0.000 0.193 483 E C 1.915 178.514 176.600 -0.002 0.000 0.988 483 E CA 0.501 56.890 56.400 -0.018 0.000 0.828 483 E CB 0.275 29.974 29.700 -0.001 0.000 0.763 483 E HN 0.232 nan 8.360 nan 0.000 0.478 484 R N -0.060 120.452 120.500 0.020 0.000 2.064 484 R HA 0.185 4.520 4.340 -0.008 0.000 0.221 484 R C 0.969 177.276 176.300 0.012 0.000 1.136 484 R CA 0.515 56.627 56.100 0.020 0.000 0.980 484 R CB 0.120 30.439 30.300 0.031 0.000 0.876 484 R HN 0.134 nan 8.270 nan 0.000 0.437 485 I N 0.016 120.602 120.570 0.028 0.000 2.412 485 I HA 0.196 4.361 4.170 -0.008 0.000 0.296 485 I C 1.592 177.762 176.117 0.088 0.000 0.987 485 I CA -0.499 60.803 61.300 0.003 0.000 1.180 485 I CB 1.777 39.697 38.000 -0.134 0.000 1.340 485 I HN 0.161 nan 8.210 nan 0.000 0.455 486 G N 4.486 113.337 108.800 0.085 0.000 2.679 486 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.217 486 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.217 486 G C 0.829 175.916 174.900 0.311 0.000 1.267 486 G CA 0.674 45.850 45.100 0.127 0.000 0.799 486 G HN 0.781 nan 8.290 nan 0.000 0.606 487 G N -2.660 106.492 108.800 0.587 0.000 2.539 487 G HA2 0.432 4.387 3.960 -0.008 0.000 0.258 487 G HA3 0.432 4.387 3.960 -0.008 0.000 0.258 487 G C 0.711 175.786 174.900 0.293 0.000 1.202 487 G CA 0.288 45.660 45.100 0.453 0.000 0.851 487 G HN 0.541 nan 8.290 nan 0.000 0.556 488 R N -1.097 119.515 120.500 0.187 0.000 3.995 488 R HA -0.212 4.123 4.340 -0.008 0.000 0.445 488 R C 0.136 176.489 176.300 0.090 0.000 0.997 488 R CA 1.095 57.260 56.100 0.108 0.000 1.513 488 R CB -1.509 28.815 30.300 0.040 0.000 2.145 488 R HN 0.447 nan 8.270 nan 0.000 0.533 489 F N 0.909 120.945 119.950 0.143 0.000 2.506 489 F HA 0.036 4.558 4.527 -0.007 0.000 0.351 489 F C 1.959 177.861 175.800 0.169 0.000 1.136 489 F CA 0.413 58.507 58.000 0.157 0.000 1.298 489 F CB 0.366 39.464 39.000 0.163 0.000 1.145 489 F HN -0.047 nan 8.300 nan 0.000 0.593 490 N N 1.800 120.736 118.700 0.393 0.000 2.405 490 N HA 0.130 4.866 4.740 -0.008 0.000 0.175 490 N C 0.013 175.722 175.510 0.330 0.000 1.051 490 N CA 0.661 53.903 53.050 0.319 0.000 0.899 490 N CB 0.606 39.293 38.487 0.333 0.000 1.000 490 N HN 0.344 nan 8.380 nan 0.000 0.451 491 I N 1.188 122.001 120.570 0.404 0.000 2.377 491 I HA 0.095 4.260 4.170 -0.008 0.000 0.293 491 I C 1.385 177.598 176.117 0.160 0.000 0.987 491 I CA -0.414 61.054 61.300 0.280 0.000 1.185 491 I CB 2.146 40.335 38.000 0.315 0.000 1.341 491 I HN -0.096 nan 8.210 nan 0.000 0.455 492 E N 3.192 123.443 120.200 0.084 0.000 2.108 492 E HA -0.292 4.053 4.350 -0.008 0.000 0.203 492 E C 1.347 177.939 176.600 -0.013 0.000 1.022 492 E CA 1.988 58.415 56.400 0.045 0.000 0.823 492 E CB 0.187 29.904 29.700 0.028 0.000 0.744 492 E HN 0.618 nan 8.360 nan 0.000 0.456 493 E N -0.210 119.922 120.200 -0.112 0.000 2.023 493 E HA -0.184 4.161 4.350 -0.008 0.000 0.196 493 E C 2.019 178.503 176.600 -0.194 0.000 1.003 493 E CA 1.282 57.564 56.400 -0.197 0.000 0.809 493 E CB -0.289 29.213 29.700 -0.329 0.000 0.755 493 E HN 0.373 nan 8.360 nan 0.000 0.449 494 H N 0.238 119.266 119.070 -0.070 0.000 2.422 494 H HA -0.032 4.519 4.556 -0.008 0.000 0.298 494 H C 2.098 177.244 175.328 -0.303 0.000 1.098 494 H CA 1.271 57.201 56.048 -0.198 0.000 1.315 494 H CB -0.055 29.659 29.762 -0.080 0.000 1.382 494 H HN 0.114 nan 8.280 nan 0.000 0.523 495 R N 0.260 120.779 120.500 0.032 0.000 2.066 495 R HA -0.006 4.329 4.340 -0.008 0.000 0.232 495 R C 2.599 178.911 176.300 0.020 0.000 1.131 495 R CA 0.988 57.127 56.100 0.064 0.000 0.955 495 R CB -0.199 30.191 30.300 0.149 0.000 0.851 495 R HN 0.239 nan 8.270 nan 0.000 0.432 496 A N 1.303 124.143 122.820 0.032 0.000 1.877 496 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 496 A C 2.184 179.864 177.584 0.161 0.000 1.186 496 A CA 1.073 53.174 52.037 0.107 0.000 0.620 496 A CB -0.597 18.459 19.000 0.092 0.000 0.822 496 A HN 0.219 nan 8.150 nan 0.000 0.443 497 L N -0.777 120.443 121.223 -0.005 0.000 2.012 497 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 497 L C 3.077 179.871 176.870 -0.128 0.000 1.073 497 L CA 1.236 56.039 54.840 -0.062 0.000 0.748 497 L CB -0.398 41.565 42.059 -0.160 0.000 0.891 497 L HN 0.454 nan 8.230 nan 0.000 0.431 498 A N -0.432 122.201 122.820 -0.312 0.000 1.908 498 A HA -0.231 4.084 4.320 -0.008 0.000 0.218 498 A C 2.450 179.828 177.584 -0.344 0.000 1.181 498 A CA 1.746 53.461 52.037 -0.537 0.000 0.627 498 A CB -0.807 17.785 19.000 -0.679 0.000 0.818 498 A HN 0.496 nan 8.150 nan 0.000 0.445 499 A N -1.473 121.334 122.820 -0.022 0.000 1.940 499 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 499 A C 2.096 179.666 177.584 -0.024 0.000 1.176 499 A CA 1.713 53.791 52.037 0.069 0.000 0.631 499 A CB -0.774 18.230 19.000 0.006 0.000 0.814 499 A HN 0.617 nan 8.150 nan 0.000 0.446 500 Y N -0.274 120.009 120.300 -0.028 0.000 2.220 500 Y HA -0.071 4.474 4.550 -0.008 0.000 0.291 500 Y C 2.238 178.141 175.900 0.005 0.000 1.129 500 Y CA 1.394 59.488 58.100 -0.009 0.000 1.161 500 Y CB -0.298 38.128 38.460 -0.056 0.000 0.997 500 Y HN 0.218 nan 8.280 nan 0.000 0.522 501 I N -1.305 119.284 120.570 0.032 0.000 2.058 501 I HA -0.377 3.788 4.170 -0.008 0.000 0.235 501 I C 1.939 178.145 176.117 0.147 0.000 1.053 501 I CA 1.490 62.767 61.300 -0.038 0.000 1.313 501 I CB -0.832 37.032 38.000 -0.227 0.000 1.039 501 I HN 0.108 nan 8.210 nan 0.000 0.396 502 Y N 1.207 121.596 120.300 0.149 0.000 2.062 502 Y HA -0.366 4.179 4.550 -0.009 0.000 0.276 502 Y C 2.624 178.639 175.900 0.192 0.000 1.189 502 Y CA 1.204 59.404 58.100 0.166 0.000 1.130 502 Y CB -1.598 36.932 38.460 0.117 0.000 0.959 502 Y HN 0.215 nan 8.280 nan 0.000 0.499 503 A N 0.116 123.118 122.820 0.304 0.000 1.844 503 A HA -0.272 4.043 4.320 -0.008 0.000 0.214 503 A C 2.021 179.746 177.584 0.236 0.000 1.217 503 A CA 1.749 53.898 52.037 0.188 0.000 0.644 503 A CB -1.591 17.455 19.000 0.076 0.000 0.850 503 A HN 0.414 nan 8.150 nan 0.000 0.456 504 F N -1.152 118.843 119.950 0.074 0.000 2.379 504 F HA -0.431 4.091 4.527 -0.008 0.000 0.267 504 F C 2.067 177.949 175.800 0.137 0.000 1.168 504 F CA 3.153 61.196 58.000 0.072 0.000 1.513 504 F CB -1.402 37.670 39.000 0.119 0.000 0.811 504 F HN 0.450 nan 8.300 nan 0.000 0.507 505 Y N 0.842 121.252 120.300 0.184 0.000 2.224 505 Y HA -0.170 4.375 4.550 -0.008 0.000 0.289 505 Y C 2.527 178.452 175.900 0.041 0.000 1.146 505 Y CA 2.040 60.190 58.100 0.083 0.000 1.182 505 Y CB -0.849 37.737 38.460 0.210 0.000 0.983 505 Y HN 0.487 nan 8.280 nan 0.000 0.524 506 E N 0.367 120.568 120.200 0.002 0.000 2.396 506 E HA -0.251 4.094 4.350 -0.008 0.000 0.200 506 E C 0.901 177.412 176.600 -0.148 0.000 1.023 506 E CA 0.917 57.262 56.400 -0.091 0.000 0.857 506 E CB -0.114 29.611 29.700 0.042 0.000 0.775 506 E HN 0.461 nan 8.360 nan 0.000 0.525 507 E N -0.368 119.733 120.200 -0.165 0.000 2.311 507 E HA 0.083 4.428 4.350 -0.008 0.000 0.198 507 E C 0.652 177.155 176.600 -0.163 0.000 1.115 507 E CA 0.555 56.858 56.400 -0.161 0.000 1.140 507 E CB -0.484 29.088 29.700 -0.213 0.000 1.204 507 E HN 0.300 nan 8.360 nan 0.000 0.446 508 G N 1.284 109.908 108.800 -0.294 0.000 2.269 508 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.277 508 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.277 508 G C -0.065 174.682 174.900 -0.255 0.000 1.008 508 G CA 0.803 45.700 45.100 -0.338 0.000 0.774 508 G HN 0.562 nan 8.290 nan 0.000 0.511 509 H N 0.933 119.772 119.070 -0.385 0.000 2.969 509 H HA 0.434 4.985 4.556 -0.008 0.000 0.269 509 H C 1.479 176.743 175.328 -0.108 0.000 1.223 509 H CA 0.370 56.211 56.048 -0.345 0.000 1.400 509 H CB 0.055 29.345 29.762 -0.787 0.000 1.500 509 H HN 0.605 nan 8.280 nan 0.000 0.486 510 E N 3.463 123.565 120.200 -0.164 0.000 3.449 510 E HA -0.358 3.987 4.350 -0.008 0.000 0.438 510 E C -0.217 176.472 176.600 0.149 0.000 1.418 510 E CA 1.908 58.287 56.400 -0.034 0.000 1.256 510 E CB -0.346 29.266 29.700 -0.147 0.000 1.209 510 E HN 0.723 nan 8.360 nan 0.000 0.378 511 A N 1.073 124.015 122.820 0.204 0.000 0.663 511 A HA 0.355 4.670 4.320 -0.008 0.000 0.177 511 A C -1.709 176.018 177.584 0.239 0.000 0.845 511 A CA -0.210 52.032 52.037 0.342 0.000 0.486 511 A CB 0.115 19.256 19.000 0.236 0.000 0.373 511 A HN 0.277 nan 8.150 nan 0.000 0.331 512 D N 3.034 123.600 120.400 0.276 0.000 2.722 512 D HA 0.445 5.080 4.640 -0.008 0.000 0.231 512 D C -2.110 174.223 176.300 0.055 0.000 1.218 512 D CA -0.157 53.919 54.000 0.126 0.000 0.753 512 D CB 2.280 43.139 40.800 0.099 0.000 1.471 512 D HN 0.151 nan 8.370 nan 0.000 0.455 513 P HA -0.069 nan 4.420 nan 0.000 0.217 513 P C 1.388 178.658 177.300 -0.050 0.000 1.150 513 P CA 1.134 64.183 63.100 -0.084 0.000 0.832 513 P CB 0.270 31.926 31.700 -0.074 0.000 0.787 514 G N 0.704 109.503 108.800 -0.002 0.000 2.545 514 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.222 514 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.222 514 G C 1.753 176.680 174.900 0.046 0.000 1.126 514 G CA 1.366 46.476 45.100 0.018 0.000 0.754 514 G HN 0.433 nan 8.290 nan 0.000 0.583 515 A N 0.051 122.932 122.820 0.101 0.000 1.855 515 A HA 0.302 4.617 4.320 -0.008 0.000 0.213 515 A C 2.426 180.060 177.584 0.083 0.000 1.195 515 A CA 0.993 53.153 52.037 0.205 0.000 0.610 515 A CB -0.392 18.909 19.000 0.501 0.000 0.837 515 A HN 0.325 nan 8.150 nan 0.000 0.444 516 L N 0.250 121.366 121.223 -0.179 0.000 1.955 516 L HA -0.230 4.105 4.340 -0.008 0.000 0.213 516 L C 2.648 179.411 176.870 -0.179 0.000 1.072 516 L CA 2.164 56.782 54.840 -0.370 0.000 0.755 516 L CB -0.664 41.074 42.059 -0.535 0.000 0.888 516 L HN 0.684 nan 8.230 nan 0.000 0.432 517 I N -3.224 117.259 120.570 -0.146 0.000 2.597 517 I HA -0.235 3.930 4.170 -0.008 0.000 0.262 517 I C 1.442 177.507 176.117 -0.086 0.000 1.194 517 I CA 1.272 62.501 61.300 -0.118 0.000 1.437 517 I CB -0.413 37.531 38.000 -0.094 0.000 1.096 517 I HN 0.059 nan 8.210 nan 0.000 0.451 518 S N 0.848 116.520 115.700 -0.047 0.000 2.667 518 S HA 0.282 4.747 4.470 -0.008 0.000 0.251 518 S C 1.106 175.701 174.600 -0.009 0.000 1.075 518 S CA -0.383 57.806 58.200 -0.018 0.000 1.130 518 S CB -0.150 63.062 63.200 0.021 0.000 0.795 518 S HN 0.429 nan 8.310 nan 0.000 0.462 519 R N 0.694 121.162 120.500 -0.055 0.000 3.007 519 R HA 0.434 4.769 4.340 -0.008 0.000 0.162 519 R C -0.175 176.083 176.300 -0.070 0.000 1.083 519 R CA 0.063 56.149 56.100 -0.024 0.000 1.093 519 R CB 0.076 30.423 30.300 0.078 0.000 1.305 519 R HN 0.327 nan 8.270 nan 0.000 0.511 520 I N 2.165 122.529 120.570 -0.343 0.000 6.568 520 I HA -0.143 4.022 4.170 -0.008 0.000 0.126 520 I C -1.954 173.962 176.117 -0.335 0.000 1.827 520 I CA -0.405 60.571 61.300 -0.540 0.000 2.037 520 I CB -0.467 37.324 38.000 -0.349 0.000 3.509 520 I HN 0.135 nan 8.210 nan 0.000 0.169 521 P HA -0.238 nan 4.420 nan 0.000 0.220 521 P C 1.307 178.541 177.300 -0.109 0.000 1.155 521 P CA 2.750 65.759 63.100 -0.153 0.000 0.880 521 P CB 0.210 31.838 31.700 -0.119 0.000 0.790 522 G N -2.275 106.447 108.800 -0.129 0.000 2.797 522 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.195 522 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.195 522 G C 1.073 175.921 174.900 -0.088 0.000 1.026 522 G CA 0.269 45.313 45.100 -0.092 0.000 0.759 522 G HN 0.395 nan 8.290 nan 0.000 0.475 523 E N 0.031 120.178 120.200 -0.089 0.000 2.371 523 E HA 0.305 4.650 4.350 -0.008 0.000 0.194 523 E C 2.223 178.762 176.600 -0.102 0.000 1.012 523 E CA 0.262 56.614 56.400 -0.079 0.000 0.860 523 E CB 0.002 29.665 29.700 -0.061 0.000 0.811 523 E HN 0.523 nan 8.360 nan 0.000 0.502 524 L N 0.371 121.510 121.223 -0.139 0.000 2.375 524 L HA -0.043 4.292 4.340 -0.008 0.000 0.215 524 L C 2.306 179.083 176.870 -0.155 0.000 1.108 524 L CA 0.414 55.154 54.840 -0.166 0.000 0.830 524 L CB -0.018 41.896 42.059 -0.243 0.000 0.959 524 L HN 0.180 nan 8.230 nan 0.000 0.457 525 Q N 0.358 120.072 119.800 -0.142 0.000 2.061 525 Q HA -0.191 4.144 4.340 -0.008 0.000 0.204 525 Q C -0.603 175.338 176.000 -0.098 0.000 0.984 525 Q CA 1.800 57.531 55.803 -0.121 0.000 0.846 525 Q CB -0.938 27.738 28.738 -0.102 0.000 0.902 525 Q HN 0.423 nan 8.270 nan 0.000 0.421 526 P HA -0.179 nan 4.420 nan 0.000 0.219 526 P C 1.264 178.517 177.300 -0.078 0.000 1.146 526 P CA 1.090 64.147 63.100 -0.073 0.000 0.808 526 P CB 0.052 31.713 31.700 -0.065 0.000 0.779 527 L N -0.319 120.848 121.223 -0.093 0.000 2.145 527 L HA 0.239 4.574 4.340 -0.008 0.000 0.201 527 L C 2.474 179.286 176.870 -0.097 0.000 1.075 527 L CA 1.620 56.402 54.840 -0.096 0.000 0.773 527 L CB -1.401 40.587 42.059 -0.118 0.000 0.936 527 L HN -0.140 nan 8.230 nan 0.000 0.451 528 A N -1.283 121.468 122.820 -0.115 0.000 1.972 528 A HA -0.183 4.132 4.320 -0.008 0.000 0.219 528 A C 2.475 179.994 177.584 -0.108 0.000 1.169 528 A CA 1.730 53.693 52.037 -0.123 0.000 0.635 528 A CB -1.000 17.907 19.000 -0.154 0.000 0.810 528 A HN 0.546 nan 8.150 nan 0.000 0.446 529 S N -0.266 115.377 115.700 -0.096 0.000 2.348 529 S HA -0.149 4.316 4.470 -0.008 0.000 0.221 529 S C 1.606 176.161 174.600 -0.074 0.000 1.033 529 S CA 1.486 59.638 58.200 -0.080 0.000 1.010 529 S CB -0.338 62.820 63.200 -0.069 0.000 0.891 529 S HN 0.546 nan 8.310 nan 0.000 0.442 530 E N 0.608 120.766 120.200 -0.071 0.000 2.512 530 E HA 0.122 4.467 4.350 -0.008 0.000 0.195 530 E C 1.487 178.045 176.600 -0.070 0.000 1.083 530 E CA 0.123 56.484 56.400 -0.064 0.000 0.873 530 E CB -0.048 29.617 29.700 -0.057 0.000 0.897 530 E HN 0.519 nan 8.360 nan 0.000 0.514 531 L N 0.136 121.311 121.223 -0.080 0.000 2.425 531 L HA -0.031 4.304 4.340 -0.008 0.000 0.215 531 L C 2.149 178.956 176.870 -0.105 0.000 1.065 531 L CA 0.609 55.394 54.840 -0.092 0.000 0.842 531 L CB 0.044 42.048 42.059 -0.092 0.000 1.033 531 L HN 0.010 nan 8.230 nan 0.000 0.474 532 S N -0.436 115.206 115.700 -0.097 0.000 2.515 532 S HA -0.003 4.462 4.470 -0.008 0.000 0.231 532 S C 1.576 176.128 174.600 -0.079 0.000 0.987 532 S CA 0.604 58.749 58.200 -0.092 0.000 0.936 532 S CB -0.220 62.929 63.200 -0.085 0.000 0.766 532 S HN 0.367 nan 8.310 nan 0.000 0.528 533 L N 0.020 121.198 121.223 -0.074 0.000 2.640 533 L HA 0.297 4.633 4.340 -0.008 0.000 0.230 533 L C 1.841 178.669 176.870 -0.069 0.000 1.123 533 L CA -0.139 54.663 54.840 -0.063 0.000 0.900 533 L CB -0.248 41.780 42.059 -0.052 0.000 1.146 533 L HN 0.216 nan 8.230 nan 0.000 0.484 534 L N 0.999 122.170 121.223 -0.087 0.000 1.950 534 L HA -0.118 4.217 4.340 -0.008 0.000 0.233 534 L C 0.247 177.069 176.870 -0.080 0.000 1.090 534 L CA 2.128 56.914 54.840 -0.091 0.000 0.809 534 L CB -0.023 41.964 42.059 -0.121 0.000 0.905 534 L HN 0.199 nan 8.230 nan 0.000 0.439 535 L N -1.384 119.781 121.223 -0.096 0.000 5.191 535 L HA 0.335 4.670 4.340 -0.008 0.000 0.247 535 L C -1.654 175.165 176.870 -0.087 0.000 1.137 535 L CA 0.039 54.836 54.840 -0.072 0.000 1.068 535 L CB -0.107 41.923 42.059 -0.049 0.000 1.770 535 L HN 0.320 nan 8.230 nan 0.000 0.486 536 I N 1.817 122.345 120.570 -0.070 0.000 2.908 536 I HA 0.929 5.095 4.170 -0.008 0.000 0.300 536 I C -0.105 176.032 176.117 0.034 0.000 1.385 536 I CA -0.784 60.485 61.300 -0.052 0.000 1.004 536 I CB 1.946 39.800 38.000 -0.243 0.000 1.309 536 I HN 0.721 nan 8.210 nan 0.000 0.449 537 A N 1.689 124.576 122.820 0.110 0.000 2.327 537 A HA 0.412 4.727 4.320 -0.008 0.000 0.283 537 A C -0.545 177.151 177.584 0.187 0.000 1.127 537 A CA -0.249 51.854 52.037 0.109 0.000 0.810 537 A CB 0.408 19.462 19.000 0.090 0.000 1.066 537 A HN 0.769 nan 8.150 nan 0.000 0.492 538 D N 1.763 122.235 120.400 0.121 0.000 2.380 538 D HA 0.368 5.003 4.640 -0.008 0.000 0.230 538 D C -1.020 175.322 176.300 0.071 0.000 1.154 538 D CA 0.963 55.041 54.000 0.131 0.000 0.859 538 D CB 0.398 41.248 40.800 0.084 0.000 1.045 538 D HN 0.604 nan 8.370 nan 0.000 0.495 539 D N 2.882 123.302 120.400 0.032 0.000 3.422 539 D HA -0.108 4.527 4.640 -0.008 0.000 0.135 539 D C -1.642 174.594 176.300 -0.107 0.000 0.919 539 D CA -0.378 53.603 54.000 -0.031 0.000 1.697 539 D CB -0.296 40.505 40.800 0.001 0.000 3.404 539 D HN 0.050 nan 8.370 nan 0.000 0.823 540 V N 2.611 122.402 119.914 -0.205 0.000 2.347 540 V HA 0.483 4.598 4.120 -0.008 0.000 0.280 540 V C 1.219 177.252 176.094 -0.102 0.000 1.021 540 V CA -0.695 61.466 62.300 -0.232 0.000 0.847 540 V CB 1.212 32.813 31.823 -0.369 0.000 0.990 540 V HN 0.596 nan 8.190 nan 0.000 0.444 541 S N 3.691 119.353 115.700 -0.064 0.000 2.554 541 S HA -0.040 4.425 4.470 -0.008 0.000 0.290 541 S C 1.653 176.216 174.600 -0.062 0.000 1.309 541 S CA 0.331 58.498 58.200 -0.054 0.000 1.047 541 S CB 0.513 63.682 63.200 -0.052 0.000 0.828 541 S HN 0.952 nan 8.310 nan 0.000 0.509 542 E N 3.945 124.117 120.200 -0.048 0.000 2.086 542 E HA -0.332 4.013 4.350 -0.008 0.000 0.205 542 E C 1.781 178.348 176.600 -0.055 0.000 1.027 542 E CA 2.039 58.414 56.400 -0.042 0.000 0.830 542 E CB -0.663 29.019 29.700 -0.030 0.000 0.751 542 E HN 0.889 nan 8.360 nan 0.000 0.456 543 Q N 0.839 120.597 119.800 -0.069 0.000 2.187 543 Q HA -0.090 4.245 4.340 -0.008 0.000 0.199 543 Q C 2.157 178.059 176.000 -0.164 0.000 0.957 543 Q CA 1.008 56.757 55.803 -0.090 0.000 0.857 543 Q CB 0.129 28.820 28.738 -0.078 0.000 0.929 543 Q HN 0.358 nan 8.270 nan 0.000 0.453 544 E N -0.144 119.934 120.200 -0.204 0.000 2.086 544 E HA -0.262 4.083 4.350 -0.008 0.000 0.205 544 E C 1.798 178.106 176.600 -0.487 0.000 1.027 544 E CA 1.438 57.591 56.400 -0.413 0.000 0.830 544 E CB -0.111 29.455 29.700 -0.223 0.000 0.751 544 E HN 0.282 nan 8.360 nan 0.000 0.456 545 L N 1.349 122.492 121.223 -0.133 0.000 2.046 545 L HA -0.179 4.156 4.340 -0.008 0.000 0.208 545 L C 2.118 178.992 176.870 0.007 0.000 1.077 545 L CA 1.706 56.568 54.840 0.035 0.000 0.747 545 L CB -0.382 41.699 42.059 0.036 0.000 0.896 545 L HN 0.095 nan 8.230 nan 0.000 0.432 546 E N -0.760 119.414 120.200 -0.043 0.000 2.204 546 E HA -0.194 4.151 4.350 -0.008 0.000 0.194 546 E C 1.501 178.084 176.600 -0.028 0.000 0.989 546 E CA 1.087 57.475 56.400 -0.020 0.000 0.824 546 E CB 0.057 29.743 29.700 -0.022 0.000 0.756 546 E HN 0.545 nan 8.360 nan 0.000 0.477 547 D N -0.397 119.922 120.400 -0.135 0.000 2.137 547 D HA -0.099 4.536 4.640 -0.008 0.000 0.202 547 D C 1.663 177.891 176.300 -0.121 0.000 0.970 547 D CA 0.834 54.739 54.000 -0.158 0.000 0.837 547 D CB -0.212 40.397 40.800 -0.319 0.000 0.981 547 D HN 0.181 nan 8.370 nan 0.000 0.475 548 Y N 0.945 121.214 120.300 -0.052 0.000 2.109 548 Y HA -0.020 4.525 4.550 -0.009 0.000 0.285 548 Y C 2.429 178.344 175.900 0.025 0.000 1.131 548 Y CA 0.281 58.349 58.100 -0.054 0.000 1.121 548 Y CB -0.947 37.498 38.460 -0.025 0.000 0.987 548 Y HN -0.063 nan 8.280 nan 0.000 0.495 549 I N -0.230 120.452 120.570 0.187 0.000 2.248 549 I HA -0.356 3.809 4.170 -0.008 0.000 0.248 549 I C 2.640 178.822 176.117 0.109 0.000 1.107 549 I CA 1.504 62.865 61.300 0.101 0.000 1.373 549 I CB -0.354 37.687 38.000 0.068 0.000 1.055 549 I HN 0.111 nan 8.210 nan 0.000 0.418 550 R N -0.162 120.420 120.500 0.137 0.000 2.105 550 R HA -0.182 4.153 4.340 -0.008 0.000 0.239 550 R C 2.393 178.827 176.300 0.222 0.000 1.135 550 R CA 1.506 57.699 56.100 0.154 0.000 0.967 550 R CB -0.246 30.149 30.300 0.158 0.000 0.861 550 R HN 0.500 nan 8.270 nan 0.000 0.442 551 H N -1.015 118.125 119.070 0.116 0.000 2.299 551 H HA -0.104 4.448 4.556 -0.007 0.000 0.302 551 H C 2.147 177.567 175.328 0.154 0.000 1.078 551 H CA 1.636 57.779 56.048 0.158 0.000 1.323 551 H CB 0.127 30.004 29.762 0.190 0.000 1.381 551 H HN 0.053 nan 8.280 nan 0.000 0.498 552 V N 1.568 121.632 119.914 0.250 0.000 2.220 552 V HA -0.289 3.826 4.120 -0.008 0.000 0.246 552 V C 2.791 178.918 176.094 0.054 0.000 1.049 552 V CA 1.633 64.008 62.300 0.125 0.000 1.003 552 V CB -0.797 30.990 31.823 -0.061 0.000 0.634 552 V HN 0.322 nan 8.190 nan 0.000 0.444 553 L N 1.163 122.403 121.223 0.029 0.000 2.013 553 L HA -0.204 4.131 4.340 -0.008 0.000 0.212 553 L C 1.571 178.455 176.870 0.024 0.000 1.073 553 L CA 2.237 57.084 54.840 0.011 0.000 0.753 553 L CB -0.652 41.415 42.059 0.012 0.000 0.890 553 L HN 0.716 nan 8.230 nan 0.000 0.432 554 N N -0.716 118.014 118.700 0.051 0.000 2.994 554 N HA 0.015 4.751 4.740 -0.008 0.000 0.306 554 N C 0.839 176.419 175.510 0.116 0.000 1.348 554 N CA -0.214 52.863 53.050 0.045 0.000 1.109 554 N CB 0.459 38.958 38.487 0.020 0.000 1.415 554 N HN 0.100 nan 8.380 nan 0.000 0.529 555 R N 0.590 121.126 120.500 0.061 0.000 2.142 555 R HA 0.343 4.678 4.340 -0.008 0.000 0.204 555 R C -1.020 175.273 176.300 -0.011 0.000 1.059 555 R CA 0.336 56.438 56.100 0.004 0.000 1.055 555 R CB -1.042 29.133 30.300 -0.208 0.000 0.976 555 R HN 0.176 nan 8.270 nan 0.000 0.483 556 P HA -0.116 nan 4.420 nan 0.000 0.221 556 P C 0.181 177.466 177.300 -0.024 0.000 1.145 556 P CA 1.484 64.573 63.100 -0.017 0.000 0.795 556 P CB 0.026 31.720 31.700 -0.010 0.000 0.775 557 K N -2.405 117.967 120.400 -0.046 0.000 2.228 557 K HA -0.082 4.233 4.320 -0.008 0.000 0.202 557 K C 1.779 178.265 176.600 -0.191 0.000 1.051 557 K CA 1.057 57.261 56.287 -0.139 0.000 0.960 557 K CB -0.319 32.053 32.500 -0.212 0.000 0.743 557 K HN 0.230 nan 8.250 nan 0.000 0.458 558 W N 1.239 122.477 121.300 -0.104 0.000 2.481 558 W HA 0.067 4.727 4.660 -0.000 0.000 0.293 558 W C 1.051 177.515 176.519 -0.092 0.000 1.201 558 W CA -0.563 56.721 57.345 -0.101 0.000 1.328 558 W CB -0.287 29.093 29.460 -0.133 0.000 1.112 558 W HN -0.024 nan 8.180 nan 0.000 0.546 562 K N 0.582 121.002 120.400 0.033 0.000 2.459 562 K HA 0.315 4.630 4.320 -0.008 0.000 0.193 562 K C 1.600 178.212 176.600 0.019 0.000 1.030 562 K CA 0.826 57.135 56.287 0.036 0.000 1.026 562 K CB 0.288 32.817 32.500 0.049 0.000 0.809 562 K HN 0.308 nan 8.250 nan 0.000 0.504 563 V N 1.939 121.858 119.914 0.009 0.000 2.446 563 V HA -0.208 3.907 4.120 -0.008 0.000 0.244 563 V C 2.073 178.167 176.094 -0.001 0.000 1.039 563 V CA 1.609 63.911 62.300 0.003 0.000 1.045 563 V CB -0.216 31.605 31.823 -0.004 0.000 0.681 563 V HN 0.366 nan 8.190 nan 0.000 0.459 564 K N 0.710 121.106 120.400 -0.005 0.000 2.296 564 K HA -0.148 4.167 4.320 -0.008 0.000 0.200 564 K C 1.869 178.469 176.600 0.001 0.000 1.048 564 K CA 1.418 57.700 56.287 -0.007 0.000 0.966 564 K CB -0.136 32.355 32.500 -0.016 0.000 0.754 564 K HN 0.375 nan 8.250 nan 0.000 0.466 565 E N 1.912 122.117 120.200 0.008 0.000 2.085 565 E HA -0.202 4.143 4.350 -0.008 0.000 0.194 565 E C 1.928 178.537 176.600 0.014 0.000 0.994 565 E CA 1.600 58.011 56.400 0.017 0.000 0.801 565 E CB -0.142 29.575 29.700 0.029 0.000 0.743 565 E HN 0.278 nan 8.360 nan 0.000 0.453 566 Q N 0.154 119.960 119.800 0.011 0.000 2.364 566 Q HA -0.077 4.258 4.340 -0.008 0.000 0.207 566 Q C 1.741 177.741 176.000 0.001 0.000 0.970 566 Q CA 1.035 56.842 55.803 0.007 0.000 0.888 566 Q CB 0.077 28.820 28.738 0.007 0.000 0.951 566 Q HN 0.563 nan 8.270 nan 0.000 0.469 567 E N 0.166 120.365 120.200 -0.001 0.000 2.140 567 E HA -0.071 4.274 4.350 -0.008 0.000 0.191 567 E C 1.839 178.434 176.600 -0.008 0.000 0.973 567 E CA 0.170 56.566 56.400 -0.007 0.000 0.829 567 E CB 0.139 29.834 29.700 -0.009 0.000 0.781 567 E HN 0.220 nan 8.360 nan 0.000 0.466 568 K N 1.046 121.446 120.400 -0.000 0.000 2.001 568 K HA -0.198 4.117 4.320 -0.008 0.000 0.214 568 K C 2.311 178.913 176.600 0.003 0.000 1.050 568 K CA 2.024 58.314 56.287 0.005 0.000 0.934 568 K CB -0.398 32.111 32.500 0.016 0.000 0.718 568 K HN 0.013 nan 8.250 nan 0.000 0.443 569 T N -0.139 114.419 114.554 0.008 0.000 2.881 569 T HA -0.140 4.205 4.350 -0.008 0.000 0.270 569 T C 1.690 176.384 174.700 -0.010 0.000 1.068 569 T CA 1.785 63.890 62.100 0.008 0.000 1.131 569 T CB -0.147 68.729 68.868 0.014 0.000 0.871 569 T HN 0.405 nan 8.240 nan 0.000 0.479 570 E N 0.101 120.291 120.200 -0.016 0.000 2.216 570 E HA 0.265 4.610 4.350 -0.008 0.000 0.192 570 E C 2.105 178.675 176.600 -0.050 0.000 0.988 570 E CA 0.928 57.311 56.400 -0.027 0.000 0.834 570 E CB -0.456 29.231 29.700 -0.021 0.000 0.772 570 E HN 0.575 nan 8.360 nan 0.000 0.479 571 A N 0.487 123.275 122.820 -0.053 0.000 1.897 571 A HA -0.126 4.189 4.320 -0.008 0.000 0.215 571 A C 2.115 179.610 177.584 -0.149 0.000 1.181 571 A CA 1.379 53.365 52.037 -0.085 0.000 0.620 571 A CB -0.534 18.430 19.000 -0.061 0.000 0.821 571 A HN 0.316 nan 8.150 nan 0.000 0.443 572 E N -0.441 119.694 120.200 -0.108 0.000 2.130 572 E HA -0.226 4.119 4.350 -0.008 0.000 0.196 572 E C 2.258 178.743 176.600 -0.191 0.000 0.998 572 E CA 1.090 57.408 56.400 -0.137 0.000 0.806 572 E CB -0.087 29.624 29.700 0.019 0.000 0.738 572 E HN 0.498 nan 8.360 nan 0.000 0.459 573 R N 0.042 120.475 120.500 -0.111 0.000 2.148 573 R HA -0.065 4.270 4.340 -0.008 0.000 0.223 573 R C 1.956 178.181 176.300 -0.125 0.000 1.088 573 R CA 1.146 57.193 56.100 -0.087 0.000 0.985 573 R CB -0.006 30.267 30.300 -0.044 0.000 0.880 573 R HN 0.149 nan 8.270 nan 0.000 0.451 574 R N 0.618 121.024 120.500 -0.157 0.000 2.449 574 R HA 0.104 4.439 4.340 -0.008 0.000 0.262 574 R C -0.227 175.924 176.300 -0.248 0.000 1.006 574 R CA 0.053 56.062 56.100 -0.152 0.000 1.104 574 R CB 0.009 30.245 30.300 -0.107 0.000 1.206 574 R HN -0.065 nan 8.270 nan 0.000 0.538 575 K N 0.342 120.477 120.400 -0.441 0.000 3.160 575 K HA -0.159 4.156 4.320 -0.008 0.000 0.280 575 K C -0.462 175.670 176.600 -0.779 0.000 1.154 575 K CA 1.175 56.965 56.287 -0.830 0.000 0.822 575 K CB -1.160 31.128 32.500 -0.354 0.000 1.239 575 K HN 0.257 nan 8.250 nan 0.000 0.489 576 D N 0.175 120.257 120.400 -0.530 0.000 3.057 576 D HA 0.134 4.769 4.640 -0.008 0.000 0.246 576 D C 0.640 176.825 176.300 -0.192 0.000 1.238 576 D CA -0.381 53.458 54.000 -0.269 0.000 0.949 576 D CB -0.266 40.442 40.800 -0.152 0.000 1.086 576 D HN 0.085 nan 8.370 nan 0.000 0.487 577 F N 0.142 120.092 119.950 0.000 0.000 2.161 577 F HA -0.131 4.389 4.527 -0.011 0.000 0.300 577 F C 2.163 177.963 175.800 -0.000 0.000 1.089 577 F CA 0.790 58.790 58.000 0.001 0.000 1.282 577 F CB -0.313 38.688 39.000 0.001 0.000 1.010 577 F HN 0.243 nan 8.300 nan 0.000 0.485 578 L N -1.066 120.262 121.223 0.174 0.000 2.291 578 L HA -0.125 4.210 4.340 -0.008 0.000 0.214 578 L C 2.185 179.089 176.870 0.056 0.000 1.120 578 L CA 1.099 55.999 54.840 0.099 0.000 0.799 578 L CB -0.970 41.132 42.059 0.073 0.000 0.925 578 L HN 0.127 nan 8.230 nan 0.000 0.446 579 T N -0.084 114.491 114.554 0.034 0.000 2.770 579 T HA -0.071 4.274 4.350 -0.008 0.000 0.263 579 T C 2.097 176.807 174.700 0.015 0.000 1.039 579 T CA 1.170 63.277 62.100 0.011 0.000 1.142 579 T CB -0.165 68.696 68.868 -0.013 0.000 0.868 579 T HN 0.396 nan 8.240 nan 0.000 0.435 580 A N 1.603 124.436 122.820 0.022 0.000 1.933 580 A HA 0.178 4.493 4.320 -0.008 0.000 0.218 580 A C 2.635 180.246 177.584 0.044 0.000 1.175 580 A CA 1.765 53.820 52.037 0.030 0.000 0.628 580 A CB -1.123 17.901 19.000 0.041 0.000 0.814 580 A HN 0.495 nan 8.150 nan 0.000 0.444 581 A N -0.022 122.835 122.820 0.062 0.000 1.865 581 A HA -0.225 4.090 4.320 -0.008 0.000 0.217 581 A C 2.265 179.867 177.584 0.030 0.000 1.191 581 A CA 1.691 53.759 52.037 0.052 0.000 0.623 581 A CB -0.588 18.447 19.000 0.058 0.000 0.826 581 A HN 0.529 nan 8.150 nan 0.000 0.444 582 R N -0.642 119.873 120.500 0.024 0.000 2.096 582 R HA -0.147 4.188 4.340 -0.008 0.000 0.240 582 R C 2.111 178.415 176.300 0.006 0.000 1.139 582 R CA 1.795 57.902 56.100 0.012 0.000 0.952 582 R CB -0.661 29.643 30.300 0.008 0.000 0.854 582 R HN 0.627 nan 8.270 nan 0.000 0.436 583 I N 0.472 121.046 120.570 0.007 0.000 2.194 583 I HA -0.307 3.858 4.170 -0.008 0.000 0.246 583 I C 2.617 178.736 176.117 0.003 0.000 1.093 583 I CA 1.475 62.776 61.300 0.001 0.000 1.355 583 I CB -0.539 37.462 38.000 0.002 0.000 1.046 583 I HN 0.228 nan 8.210 nan 0.000 0.413 584 A N 0.526 123.354 122.820 0.013 0.000 1.930 584 A HA -0.241 4.074 4.320 -0.008 0.000 0.217 584 A C 2.394 179.982 177.584 0.008 0.000 1.175 584 A CA 1.674 53.720 52.037 0.015 0.000 0.627 584 A CB -0.487 18.528 19.000 0.025 0.000 0.815 584 A HN 0.342 nan 8.150 nan 0.000 0.443 585 K N 0.081 120.484 120.400 0.006 0.000 2.211 585 K HA -0.091 4.224 4.320 -0.008 0.000 0.203 585 K C 1.020 177.615 176.600 -0.010 0.000 1.050 585 K CA 0.766 57.053 56.287 0.001 0.000 0.945 585 K CB -0.036 32.465 32.500 0.002 0.000 0.732 585 K HN 0.670 nan 8.250 nan 0.000 0.451 592 K N 0.000 120.356 120.400 -0.073 0.000 2.780 592 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 592 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 592 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 592 K HN 0.000 nan 8.250 nan 0.000 0.543