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_G 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 0.000 176.852 176.870 -0.030 0.000 1.165 456 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 456 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 457 L N 0.278 121.481 121.223 -0.034 0.000 0.950 457 L HA -0.010 4.330 4.340 -0.000 0.000 0.413 457 L C -2.374 174.456 176.870 -0.066 0.000 1.003 457 L CA 0.159 54.964 54.840 -0.059 0.000 1.192 457 L CB -1.354 40.660 42.059 -0.076 0.000 1.082 457 L HN 0.118 nan 8.230 nan 0.000 0.611 458 P HA 0.498 nan 4.420 nan 0.000 0.274 458 P C 0.483 177.727 177.300 -0.094 0.000 1.246 458 P CA 0.194 63.266 63.100 -0.047 0.000 0.795 458 P CB 0.678 32.406 31.700 0.046 0.000 1.006 459 A N 2.082 124.923 122.820 0.035 0.000 1.842 459 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 459 A C 1.942 179.605 177.584 0.131 0.000 1.206 459 A CA 2.423 54.535 52.037 0.125 0.000 0.630 459 A CB -2.027 17.154 19.000 0.302 0.000 0.839 459 A HN 0.725 nan 8.150 nan 0.000 0.447 460 F N 0.236 120.319 119.950 0.222 0.000 2.147 460 F HA -0.285 4.241 4.527 -0.000 0.000 0.301 460 F C 2.180 178.039 175.800 0.098 0.000 1.084 460 F CA 2.174 60.299 58.000 0.207 0.000 1.268 460 F CB -0.906 38.163 39.000 0.115 0.000 1.009 460 F HN 0.374 nan 8.300 nan 0.000 0.486 461 Q N 0.602 119.600 119.800 -1.338 0.000 2.084 461 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 461 Q C 2.012 177.774 176.000 -0.397 0.000 0.978 461 Q CA 1.656 56.875 55.803 -0.974 0.000 0.844 461 Q CB -0.253 27.945 28.738 -0.900 0.000 0.898 461 Q HN 0.531 nan 8.270 nan 0.000 0.426 462 N N 0.037 118.578 118.700 -0.266 0.000 2.223 462 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 462 N C 1.516 176.935 175.510 -0.152 0.000 1.016 462 N CA 1.152 54.109 53.050 -0.155 0.000 0.863 462 N CB -0.113 38.324 38.487 -0.083 0.000 0.983 462 N HN 0.258 nan 8.380 nan 0.000 0.429 463 A N 0.979 123.747 122.820 -0.086 0.000 1.897 463 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 463 A C 2.187 179.693 177.584 -0.130 0.000 1.181 463 A CA 1.304 53.312 52.037 -0.050 0.000 0.620 463 A CB -0.488 18.618 19.000 0.176 0.000 0.821 463 A HN 0.294 nan 8.150 nan 0.000 0.443 464 E N -0.364 119.781 120.200 -0.091 0.000 2.038 464 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 464 E C 2.233 178.697 176.600 -0.228 0.000 1.000 464 E CA 1.518 57.871 56.400 -0.079 0.000 0.803 464 E CB -0.121 29.440 29.700 -0.233 0.000 0.750 464 E HN 0.528 nan 8.360 nan 0.000 0.448 465 R N -0.057 120.248 120.500 -0.325 0.000 2.122 465 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 465 R C 2.477 178.658 176.300 -0.199 0.000 1.129 465 R CA 2.011 57.986 56.100 -0.209 0.000 0.925 465 R CB -0.516 29.697 30.300 -0.145 0.000 0.850 465 R HN 0.226 nan 8.270 nan 0.000 0.431 466 L N 0.170 121.232 121.223 -0.269 0.000 2.127 466 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 466 L C 2.254 178.941 176.870 -0.304 0.000 1.089 466 L CA 0.516 55.145 54.840 -0.351 0.000 0.757 466 L CB -0.332 41.411 42.059 -0.526 0.000 0.899 466 L HN 0.254 nan 8.230 nan 0.000 0.434 467 L N -0.850 120.221 121.223 -0.253 0.000 2.027 467 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 467 L C 2.298 179.164 176.870 -0.006 0.000 1.074 467 L CA 1.647 56.450 54.840 -0.062 0.000 0.745 467 L CB -0.593 41.510 42.059 0.074 0.000 0.898 467 L HN 0.080 nan 8.230 nan 0.000 0.433 468 L N -0.555 120.627 121.223 -0.067 0.000 2.012 468 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 468 L C 2.650 179.451 176.870 -0.115 0.000 1.073 468 L CA 2.067 56.838 54.840 -0.116 0.000 0.748 468 L CB -1.400 40.572 42.059 -0.145 0.000 0.891 468 L HN 0.293 nan 8.230 nan 0.000 0.431 469 A N -1.847 120.880 122.820 -0.155 0.000 1.948 469 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 469 A C 1.439 178.903 177.584 -0.200 0.000 1.177 469 A CA 1.256 53.170 52.037 -0.205 0.000 0.636 469 A CB -0.796 18.031 19.000 -0.288 0.000 0.815 469 A HN 0.425 nan 8.150 nan 0.000 0.449 474 S N 1.252 116.988 115.700 0.061 0.000 2.774 474 S HA 0.347 4.817 4.470 -0.000 0.000 0.297 474 S C 0.269 174.879 174.600 0.016 0.000 1.143 474 S CA -0.577 57.648 58.200 0.043 0.000 1.090 474 S CB 0.993 64.222 63.200 0.047 0.000 1.019 474 S HN 0.069 nan 8.310 nan 0.000 0.482 475 R N 2.688 123.177 120.500 -0.019 0.000 2.339 475 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 475 R C 0.932 177.107 176.300 -0.209 0.000 1.018 475 R CA 0.437 56.471 56.100 -0.109 0.000 1.036 475 R CB -0.742 29.441 30.300 -0.195 0.000 0.899 475 R HN 0.668 nan 8.270 nan 0.000 0.473 476 D N -0.563 119.766 120.400 -0.119 0.000 2.213 476 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 476 D C 1.569 177.849 176.300 -0.033 0.000 0.961 476 D CA 0.481 54.426 54.000 -0.091 0.000 0.853 476 D CB 0.496 41.264 40.800 -0.053 0.000 0.967 476 D HN -0.091 nan 8.370 nan 0.000 0.496 477 V N 0.649 120.559 119.914 -0.007 0.000 2.323 477 V HA -0.121 3.998 4.120 -0.000 0.000 0.244 477 V C 2.524 178.660 176.094 0.071 0.000 1.041 477 V CA 1.533 63.849 62.300 0.027 0.000 1.025 477 V CB -0.803 31.037 31.823 0.029 0.000 0.656 477 V HN 0.269 nan 8.190 nan 0.000 0.451 478 A N -0.181 122.686 122.820 0.078 0.000 1.986 478 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 478 A C 2.222 179.933 177.584 0.212 0.000 1.171 478 A CA 1.922 54.055 52.037 0.159 0.000 0.640 478 A CB -0.590 18.493 19.000 0.139 0.000 0.811 478 A HN 0.523 nan 8.150 nan 0.000 0.451 479 L N -0.892 120.394 121.223 0.105 0.000 2.093 479 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 479 L C 2.471 179.395 176.870 0.090 0.000 1.085 479 L CA 0.937 55.836 54.840 0.099 0.000 0.755 479 L CB -0.336 41.751 42.059 0.046 0.000 0.904 479 L HN 0.267 nan 8.230 nan 0.000 0.435 480 V N -1.078 118.885 119.914 0.082 0.000 2.379 480 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 480 V C 2.345 178.500 176.094 0.101 0.000 1.044 480 V CA 1.220 63.563 62.300 0.072 0.000 1.036 480 V CB -0.096 31.759 31.823 0.055 0.000 0.664 480 V HN 0.200 nan 8.190 nan 0.000 0.453 481 V N -0.203 119.807 119.914 0.160 0.000 2.490 481 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 481 V C 2.357 178.602 176.094 0.251 0.000 1.061 481 V CA 2.145 64.581 62.300 0.228 0.000 1.064 481 V CB -0.709 31.310 31.823 0.327 0.000 0.670 481 V HN 0.590 nan 8.190 nan 0.000 0.461 482 Q N -0.039 119.878 119.800 0.194 0.000 2.079 482 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 482 Q C 2.377 178.323 176.000 -0.091 0.000 0.974 482 Q CA 1.818 57.557 55.803 -0.107 0.000 0.840 482 Q CB -0.037 28.523 28.738 -0.297 0.000 0.898 482 Q HN 0.748 nan 8.270 nan 0.000 0.430 483 E N -0.483 119.705 120.200 -0.019 0.000 2.208 483 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 483 E C 1.902 178.503 176.600 0.003 0.000 0.988 483 E CA 0.418 56.810 56.400 -0.014 0.000 0.828 483 E CB 0.305 30.007 29.700 0.002 0.000 0.763 483 E HN 0.225 nan 8.360 nan 0.000 0.478 484 R N -0.180 120.335 120.500 0.025 0.000 2.075 484 R HA 0.205 4.545 4.340 -0.000 0.000 0.220 484 R C 0.865 177.174 176.300 0.015 0.000 1.118 484 R CA 0.506 56.620 56.100 0.023 0.000 0.986 484 R CB 0.324 30.644 30.300 0.034 0.000 0.884 484 R HN 0.133 nan 8.270 nan 0.000 0.439 485 I N -0.307 120.285 120.570 0.036 0.000 2.493 485 I HA 0.211 4.381 4.170 -0.000 0.000 0.298 485 I C 1.467 177.652 176.117 0.113 0.000 0.998 485 I CA -0.578 60.730 61.300 0.013 0.000 1.137 485 I CB 1.930 39.851 38.000 -0.131 0.000 1.310 485 I HN 0.112 nan 8.210 nan 0.000 0.445 486 G N 4.191 113.057 108.800 0.110 0.000 2.639 486 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 486 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 486 G C 0.818 175.956 174.900 0.396 0.000 1.267 486 G CA 0.644 45.842 45.100 0.164 0.000 0.801 486 G HN 0.762 nan 8.290 nan 0.000 0.592 487 G N -2.560 106.632 108.800 0.653 0.000 2.539 487 G HA2 0.422 4.382 3.960 -0.000 0.000 0.258 487 G HA3 0.422 4.382 3.960 -0.000 0.000 0.258 487 G C 0.716 175.795 174.900 0.298 0.000 1.202 487 G CA 0.305 45.705 45.100 0.500 0.000 0.851 487 G HN 0.542 nan 8.290 nan 0.000 0.556 488 R N -1.107 119.506 120.500 0.189 0.000 4.021 488 R HA -0.214 4.126 4.340 -0.000 0.000 0.448 488 R C 0.169 176.520 176.300 0.086 0.000 0.916 488 R CA 1.228 57.393 56.100 0.108 0.000 1.618 488 R CB -1.563 28.760 30.300 0.037 0.000 2.271 488 R HN 0.445 nan 8.270 nan 0.000 0.507 489 F N 1.079 121.109 119.950 0.134 0.000 2.496 489 F HA 0.038 4.565 4.527 -0.000 0.000 0.344 489 F C 2.003 177.894 175.800 0.152 0.000 1.155 489 F CA 0.347 58.434 58.000 0.145 0.000 1.302 489 F CB 0.333 39.425 39.000 0.153 0.000 1.159 489 F HN -0.053 nan 8.300 nan 0.000 0.595 490 N N 1.579 120.495 118.700 0.360 0.000 2.395 490 N HA 0.119 4.859 4.740 -0.000 0.000 0.175 490 N C 0.065 175.754 175.510 0.298 0.000 1.029 490 N CA 0.687 53.898 53.050 0.268 0.000 0.897 490 N CB 0.551 39.161 38.487 0.204 0.000 0.991 490 N HN 0.338 nan 8.380 nan 0.000 0.441 491 I N 1.184 121.993 120.570 0.398 0.000 2.412 491 I HA 0.095 4.265 4.170 -0.000 0.000 0.296 491 I C 1.419 177.648 176.117 0.187 0.000 0.987 491 I CA -0.441 61.039 61.300 0.301 0.000 1.180 491 I CB 2.068 40.298 38.000 0.382 0.000 1.340 491 I HN -0.088 nan 8.210 nan 0.000 0.455 492 E N 3.223 123.482 120.200 0.099 0.000 2.065 492 E HA -0.285 4.065 4.350 -0.000 0.000 0.201 492 E C 1.461 178.063 176.600 0.003 0.000 1.016 492 E CA 2.026 58.460 56.400 0.056 0.000 0.818 492 E CB 0.134 29.854 29.700 0.033 0.000 0.749 492 E HN 0.622 nan 8.360 nan 0.000 0.453 493 E N -0.133 120.015 120.200 -0.087 0.000 2.070 493 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 493 E C 2.014 178.505 176.600 -0.180 0.000 1.004 493 E CA 1.310 57.605 56.400 -0.175 0.000 0.805 493 E CB -0.251 29.273 29.700 -0.294 0.000 0.744 493 E HN 0.376 nan 8.360 nan 0.000 0.451 494 H N -0.037 119.004 119.070 -0.048 0.000 2.421 494 H HA 0.038 4.594 4.556 -0.000 0.000 0.298 494 H C 2.081 177.259 175.328 -0.250 0.000 1.087 494 H CA 1.150 57.106 56.048 -0.154 0.000 1.330 494 H CB 0.023 29.768 29.762 -0.028 0.000 1.388 494 H HN 0.109 nan 8.280 nan 0.000 0.526 495 R N 0.290 120.824 120.500 0.057 0.000 2.057 495 R HA 0.000 4.340 4.340 -0.000 0.000 0.229 495 R C 2.595 178.906 176.300 0.020 0.000 1.136 495 R CA 1.011 57.154 56.100 0.071 0.000 0.952 495 R CB -0.184 30.205 30.300 0.148 0.000 0.848 495 R HN 0.214 nan 8.270 nan 0.000 0.430 496 A N 1.257 124.101 122.820 0.040 0.000 1.902 496 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 496 A C 2.184 179.868 177.584 0.166 0.000 1.181 496 A CA 1.145 53.249 52.037 0.112 0.000 0.623 496 A CB -0.630 18.441 19.000 0.118 0.000 0.818 496 A HN 0.213 nan 8.150 nan 0.000 0.443 497 L N -0.764 120.464 121.223 0.007 0.000 1.989 497 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 497 L C 3.134 179.919 176.870 -0.141 0.000 1.071 497 L CA 1.274 56.078 54.840 -0.059 0.000 0.749 497 L CB -0.488 41.474 42.059 -0.162 0.000 0.890 497 L HN 0.464 nan 8.230 nan 0.000 0.431 498 A N -0.251 122.373 122.820 -0.328 0.000 1.892 498 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 498 A C 2.478 179.777 177.584 -0.475 0.000 1.188 498 A CA 2.193 53.872 52.037 -0.596 0.000 0.631 498 A CB -1.015 17.606 19.000 -0.631 0.000 0.822 498 A HN 0.504 nan 8.150 nan 0.000 0.447 499 A N -1.513 121.251 122.820 -0.094 0.000 1.892 499 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 499 A C 2.124 179.691 177.584 -0.029 0.000 1.188 499 A CA 1.890 53.949 52.037 0.036 0.000 0.631 499 A CB -0.941 18.050 19.000 -0.014 0.000 0.822 499 A HN 0.638 nan 8.150 nan 0.000 0.447 500 Y N -0.322 119.942 120.300 -0.061 0.000 2.242 500 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 500 Y C 2.218 178.090 175.900 -0.046 0.000 1.137 500 Y CA 1.467 59.541 58.100 -0.042 0.000 1.181 500 Y CB -0.304 38.103 38.460 -0.088 0.000 0.989 500 Y HN 0.254 nan 8.280 nan 0.000 0.527 501 I N -1.650 118.908 120.570 -0.020 0.000 2.133 501 I HA -0.334 3.836 4.170 -0.000 0.000 0.238 501 I C 1.859 178.057 176.117 0.135 0.000 1.074 501 I CA 1.223 62.477 61.300 -0.077 0.000 1.342 501 I CB -0.710 37.140 38.000 -0.249 0.000 1.053 501 I HN 0.082 nan 8.210 nan 0.000 0.404 502 Y N 1.276 121.659 120.300 0.138 0.000 2.040 502 Y HA -0.328 4.222 4.550 -0.000 0.000 0.275 502 Y C 2.634 178.645 175.900 0.186 0.000 1.171 502 Y CA 1.008 59.204 58.100 0.160 0.000 1.123 502 Y CB -1.571 36.955 38.460 0.111 0.000 0.963 502 Y HN 0.168 nan 8.280 nan 0.000 0.493 503 A N 0.209 123.209 122.820 0.301 0.000 1.862 503 A HA -0.281 4.039 4.320 -0.000 0.000 0.214 503 A C 2.007 179.737 177.584 0.243 0.000 1.228 503 A CA 1.818 53.968 52.037 0.189 0.000 0.665 503 A CB -1.589 17.459 19.000 0.080 0.000 0.845 503 A HN 0.412 nan 8.150 nan 0.000 0.459 504 F N -1.299 118.694 119.950 0.070 0.000 2.390 504 F HA -0.424 4.104 4.527 0.000 0.000 0.257 504 F C 2.035 177.920 175.800 0.142 0.000 1.181 504 F CA 3.169 61.212 58.000 0.072 0.000 1.597 504 F CB -1.447 37.625 39.000 0.121 0.000 0.768 504 F HN 0.460 nan 8.300 nan 0.000 0.480 505 Y N 0.731 121.129 120.300 0.162 0.000 2.373 505 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 505 Y C 2.427 178.356 175.900 0.049 0.000 1.129 505 Y CA 1.745 59.885 58.100 0.066 0.000 1.226 505 Y CB -0.738 37.830 38.460 0.180 0.000 1.000 505 Y HN 0.494 nan 8.280 nan 0.000 0.549 506 E N 0.439 120.614 120.200 -0.041 0.000 2.401 506 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 506 E C 1.106 177.616 176.600 -0.150 0.000 1.023 506 E CA 0.835 57.158 56.400 -0.127 0.000 0.859 506 E CB -0.049 29.661 29.700 0.016 0.000 0.780 506 E HN 0.478 nan 8.360 nan 0.000 0.523 507 E N -0.373 119.743 120.200 -0.140 0.000 2.359 507 E HA 0.054 4.404 4.350 -0.000 0.000 0.187 507 E C 0.763 177.287 176.600 -0.126 0.000 1.081 507 E CA 0.652 56.976 56.400 -0.128 0.000 0.929 507 E CB -0.394 29.208 29.700 -0.163 0.000 1.086 507 E HN 0.301 nan 8.360 nan 0.000 0.462 508 G N 0.959 109.597 108.800 -0.271 0.000 2.187 508 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.261 508 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.261 508 G C -0.108 174.671 174.900 -0.202 0.000 1.000 508 G CA 0.603 45.509 45.100 -0.323 0.000 0.718 508 G HN 0.544 nan 8.290 nan 0.000 0.519 509 H N 1.198 120.097 119.070 -0.285 0.000 3.004 509 H HA 0.434 4.990 4.556 -0.000 0.000 0.267 509 H C 1.554 176.857 175.328 -0.042 0.000 1.165 509 H CA 0.532 56.425 56.048 -0.259 0.000 1.450 509 H CB 0.100 29.457 29.762 -0.676 0.000 1.488 509 H HN 0.595 nan 8.280 nan 0.000 0.478 510 E N 3.592 123.711 120.200 -0.135 0.000 2.965 510 E HA -0.365 3.985 4.350 -0.000 0.000 0.215 510 E C -0.162 176.495 176.600 0.094 0.000 0.862 510 E CA 1.902 58.276 56.400 -0.043 0.000 1.372 510 E CB -0.291 29.312 29.700 -0.161 0.000 1.425 510 E HN 0.748 nan 8.360 nan 0.000 0.458 511 A N 0.916 123.813 122.820 0.128 0.000 0.798 511 A HA 0.353 4.673 4.320 -0.000 0.000 0.213 511 A C -1.691 176.028 177.584 0.225 0.000 0.603 511 A CA -0.157 52.047 52.037 0.279 0.000 0.435 511 A CB 0.132 19.242 19.000 0.182 0.000 0.790 511 A HN 0.271 nan 8.150 nan 0.000 0.334 512 D N 3.128 123.710 120.400 0.302 0.000 2.738 512 D HA 0.389 5.029 4.640 -0.000 0.000 0.229 512 D C -2.168 174.201 176.300 0.115 0.000 1.200 512 D CA 0.126 54.222 54.000 0.160 0.000 0.746 512 D CB 1.981 42.849 40.800 0.113 0.000 1.597 512 D HN 0.166 nan 8.370 nan 0.000 0.471 513 P HA -0.079 nan 4.420 nan 0.000 0.217 513 P C 1.379 178.664 177.300 -0.025 0.000 1.150 513 P CA 1.243 64.310 63.100 -0.055 0.000 0.832 513 P CB 0.238 31.903 31.700 -0.059 0.000 0.787 514 G N 0.488 109.299 108.800 0.019 0.000 2.507 514 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 514 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 514 G C 1.720 176.662 174.900 0.070 0.000 1.119 514 G CA 1.168 46.288 45.100 0.033 0.000 0.751 514 G HN 0.432 nan 8.290 nan 0.000 0.574 515 A N -0.106 122.800 122.820 0.142 0.000 1.903 515 A HA 0.359 4.679 4.320 -0.000 0.000 0.213 515 A C 2.384 180.068 177.584 0.167 0.000 1.185 515 A CA 0.733 52.930 52.037 0.267 0.000 0.628 515 A CB -0.260 19.072 19.000 0.552 0.000 0.830 515 A HN 0.320 nan 8.150 nan 0.000 0.446 516 L N 0.277 121.435 121.223 -0.108 0.000 1.961 516 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 516 L C 2.594 179.349 176.870 -0.192 0.000 1.072 516 L CA 1.928 56.535 54.840 -0.389 0.000 0.749 516 L CB -0.602 41.084 42.059 -0.621 0.000 0.889 516 L HN 0.658 nan 8.230 nan 0.000 0.432 517 I N -3.488 116.993 120.570 -0.148 0.000 2.623 517 I HA -0.212 3.958 4.170 -0.000 0.000 0.261 517 I C 1.361 177.426 176.117 -0.088 0.000 1.204 517 I CA 1.101 62.328 61.300 -0.122 0.000 1.444 517 I CB -0.403 37.540 38.000 -0.095 0.000 1.094 517 I HN 0.036 nan 8.210 nan 0.000 0.451 518 S N 0.878 116.551 115.700 -0.045 0.000 2.699 518 S HA 0.296 4.766 4.470 -0.000 0.000 0.251 518 S C 1.037 175.634 174.600 -0.004 0.000 1.179 518 S CA -0.399 57.792 58.200 -0.014 0.000 1.200 518 S CB -0.171 63.045 63.200 0.027 0.000 0.848 518 S HN 0.416 nan 8.310 nan 0.000 0.472 519 R N 0.671 121.139 120.500 -0.053 0.000 3.609 519 R HA 0.438 4.778 4.340 -0.000 0.000 0.149 519 R C -0.229 176.044 176.300 -0.045 0.000 0.948 519 R CA 0.036 56.126 56.100 -0.016 0.000 1.014 519 R CB 0.046 30.397 30.300 0.084 0.000 1.404 519 R HN 0.337 nan 8.270 nan 0.000 0.493 520 I N 2.240 122.628 120.570 -0.303 0.000 6.568 520 I HA -0.144 4.026 4.170 -0.000 0.000 0.126 520 I C -1.949 173.958 176.117 -0.350 0.000 1.827 520 I CA -0.388 60.565 61.300 -0.580 0.000 2.037 520 I CB -0.427 37.340 38.000 -0.390 0.000 3.509 520 I HN 0.149 nan 8.210 nan 0.000 0.169 521 P HA -0.252 nan 4.420 nan 0.000 0.219 521 P C 1.310 178.546 177.300 -0.107 0.000 1.153 521 P CA 2.733 65.746 63.100 -0.145 0.000 0.865 521 P CB 0.197 31.831 31.700 -0.111 0.000 0.788 522 G N -2.206 106.516 108.800 -0.131 0.000 2.545 522 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.195 522 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.195 522 G C 1.031 175.878 174.900 -0.089 0.000 1.009 522 G CA 0.273 45.317 45.100 -0.093 0.000 0.703 522 G HN 0.416 nan 8.290 nan 0.000 0.479 523 E N -0.033 120.112 120.200 -0.090 0.000 2.442 523 E HA 0.342 4.692 4.350 -0.000 0.000 0.195 523 E C 2.206 178.743 176.600 -0.105 0.000 1.030 523 E CA 0.114 56.466 56.400 -0.081 0.000 0.869 523 E CB 0.010 29.674 29.700 -0.061 0.000 0.857 523 E HN 0.522 nan 8.360 nan 0.000 0.505 524 L N 0.361 121.496 121.223 -0.146 0.000 2.375 524 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 524 L C 2.263 179.034 176.870 -0.166 0.000 1.108 524 L CA 0.409 55.143 54.840 -0.177 0.000 0.830 524 L CB -0.010 41.890 42.059 -0.265 0.000 0.959 524 L HN 0.173 nan 8.230 nan 0.000 0.457 525 Q N 0.409 120.119 119.800 -0.150 0.000 2.096 525 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 525 Q C -0.641 175.297 176.000 -0.103 0.000 0.982 525 Q CA 1.657 57.383 55.803 -0.128 0.000 0.850 525 Q CB -0.846 27.828 28.738 -0.108 0.000 0.901 525 Q HN 0.424 nan 8.270 nan 0.000 0.422 526 P HA -0.155 nan 4.420 nan 0.000 0.222 526 P C 1.151 178.402 177.300 -0.081 0.000 1.147 526 P CA 1.005 64.060 63.100 -0.075 0.000 0.790 526 P CB 0.120 31.781 31.700 -0.066 0.000 0.780 527 L N -0.111 121.053 121.223 -0.098 0.000 2.200 527 L HA 0.281 4.621 4.340 -0.000 0.000 0.200 527 L C 2.449 179.255 176.870 -0.106 0.000 1.072 527 L CA 1.577 56.354 54.840 -0.104 0.000 0.787 527 L CB -1.370 40.612 42.059 -0.128 0.000 0.957 527 L HN -0.144 nan 8.230 nan 0.000 0.459 528 A N -1.453 121.292 122.820 -0.126 0.000 2.067 528 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 528 A C 2.435 179.949 177.584 -0.116 0.000 1.158 528 A CA 1.558 53.515 52.037 -0.134 0.000 0.661 528 A CB -0.832 18.066 19.000 -0.170 0.000 0.801 528 A HN 0.529 nan 8.150 nan 0.000 0.452 529 S N -0.330 115.309 115.700 -0.101 0.000 2.345 529 S HA -0.111 4.359 4.470 -0.000 0.000 0.219 529 S C 1.613 176.167 174.600 -0.076 0.000 1.031 529 S CA 1.236 59.386 58.200 -0.083 0.000 0.984 529 S CB -0.283 62.874 63.200 -0.072 0.000 0.874 529 S HN 0.542 nan 8.310 nan 0.000 0.451 530 E N 0.730 120.886 120.200 -0.073 0.000 2.511 530 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 530 E C 1.495 178.052 176.600 -0.070 0.000 1.066 530 E CA 0.146 56.507 56.400 -0.065 0.000 0.871 530 E CB -0.048 29.617 29.700 -0.058 0.000 0.863 530 E HN 0.506 nan 8.360 nan 0.000 0.520 531 L N 0.211 121.386 121.223 -0.081 0.000 2.357 531 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 531 L C 2.127 178.935 176.870 -0.103 0.000 1.075 531 L CA 0.581 55.367 54.840 -0.090 0.000 0.830 531 L CB 0.070 42.075 42.059 -0.090 0.000 0.996 531 L HN 0.014 nan 8.230 nan 0.000 0.467 532 S N -0.499 115.144 115.700 -0.096 0.000 2.515 532 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 532 S C 1.540 176.093 174.600 -0.079 0.000 0.987 532 S CA 0.570 58.715 58.200 -0.092 0.000 0.936 532 S CB -0.188 62.962 63.200 -0.084 0.000 0.766 532 S HN 0.368 nan 8.310 nan 0.000 0.528 533 L N 0.020 121.199 121.223 -0.074 0.000 2.693 533 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 533 L C 1.764 178.594 176.870 -0.067 0.000 1.127 533 L CA -0.154 54.649 54.840 -0.062 0.000 0.914 533 L CB -0.183 41.845 42.059 -0.051 0.000 1.193 533 L HN 0.206 nan 8.230 nan 0.000 0.502 534 L N 0.952 122.125 121.223 -0.083 0.000 1.925 534 L HA -0.088 4.252 4.340 -0.000 0.000 0.232 534 L C 0.212 177.037 176.870 -0.075 0.000 1.089 534 L CA 2.109 56.898 54.840 -0.085 0.000 0.806 534 L CB 0.019 42.012 42.059 -0.110 0.000 0.899 534 L HN 0.186 nan 8.230 nan 0.000 0.435 535 L N -1.124 120.044 121.223 -0.091 0.000 4.884 535 L HA 0.373 4.713 4.340 -0.000 0.000 0.253 535 L C -1.756 175.063 176.870 -0.085 0.000 1.102 535 L CA -0.103 54.696 54.840 -0.068 0.000 1.169 535 L CB 0.163 42.194 42.059 -0.045 0.000 1.896 535 L HN 0.307 nan 8.230 nan 0.000 0.559 536 I N 2.024 122.549 120.570 -0.074 0.000 2.842 536 I HA 0.906 5.076 4.170 -0.000 0.000 0.297 536 I C -0.139 175.990 176.117 0.020 0.000 1.380 536 I CA -0.785 60.475 61.300 -0.066 0.000 1.018 536 I CB 1.920 39.757 38.000 -0.272 0.000 1.311 536 I HN 0.722 nan 8.210 nan 0.000 0.439 537 A N 2.247 125.123 122.820 0.095 0.000 2.354 537 A HA 0.444 4.764 4.320 -0.000 0.000 0.269 537 A C -0.527 177.162 177.584 0.176 0.000 1.109 537 A CA -0.219 51.879 52.037 0.101 0.000 0.800 537 A CB 0.405 19.457 19.000 0.087 0.000 1.045 537 A HN 0.755 nan 8.150 nan 0.000 0.489 538 D N 1.701 122.172 120.400 0.118 0.000 2.380 538 D HA 0.398 5.038 4.640 -0.000 0.000 0.230 538 D C -1.001 175.346 176.300 0.079 0.000 1.154 538 D CA 0.997 55.078 54.000 0.135 0.000 0.859 538 D CB 0.445 41.297 40.800 0.085 0.000 1.045 538 D HN 0.574 nan 8.370 nan 0.000 0.495 539 D N 2.932 123.360 120.400 0.048 0.000 3.385 539 D HA -0.102 4.538 4.640 -0.000 0.000 0.128 539 D C -1.549 174.701 176.300 -0.083 0.000 0.834 539 D CA -0.360 53.628 54.000 -0.019 0.000 1.906 539 D CB -0.470 40.335 40.800 0.008 0.000 1.914 539 D HN 0.024 nan 8.370 nan 0.000 0.878 540 V N 2.388 122.184 119.914 -0.197 0.000 2.370 540 V HA 0.542 4.662 4.120 -0.000 0.000 0.279 540 V C 1.321 177.364 176.094 -0.086 0.000 1.029 540 V CA -0.636 61.531 62.300 -0.222 0.000 0.870 540 V CB 1.332 32.923 31.823 -0.387 0.000 0.984 540 V HN 0.575 nan 8.190 nan 0.000 0.451 541 S N 3.276 118.950 115.700 -0.043 0.000 2.566 541 S HA -0.001 4.469 4.470 -0.000 0.000 0.280 541 S C 1.599 176.176 174.600 -0.038 0.000 1.343 541 S CA 0.127 58.306 58.200 -0.034 0.000 1.036 541 S CB 0.573 63.754 63.200 -0.032 0.000 0.866 541 S HN 0.946 nan 8.310 nan 0.000 0.526 542 E N 3.422 123.604 120.200 -0.031 0.000 2.086 542 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 542 E C 1.763 178.342 176.600 -0.034 0.000 1.012 542 E CA 1.881 58.266 56.400 -0.025 0.000 0.812 542 E CB -0.565 29.124 29.700 -0.019 0.000 0.743 542 E HN 0.856 nan 8.360 nan 0.000 0.453 543 Q N 0.719 120.489 119.800 -0.050 0.000 2.163 543 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 543 Q C 2.137 178.059 176.000 -0.130 0.000 0.954 543 Q CA 0.814 56.575 55.803 -0.070 0.000 0.851 543 Q CB 0.179 28.878 28.738 -0.065 0.000 0.928 543 Q HN 0.329 nan 8.270 nan 0.000 0.459 544 E N -0.010 120.095 120.200 -0.158 0.000 2.095 544 E HA -0.279 4.071 4.350 -0.000 0.000 0.212 544 E C 1.836 178.249 176.600 -0.312 0.000 1.044 544 E CA 1.556 57.767 56.400 -0.315 0.000 0.857 544 E CB -0.181 29.451 29.700 -0.114 0.000 0.764 544 E HN 0.266 nan 8.360 nan 0.000 0.462 545 L N 1.448 122.655 121.223 -0.028 0.000 2.012 545 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 545 L C 2.164 179.063 176.870 0.049 0.000 1.073 545 L CA 1.750 56.651 54.840 0.101 0.000 0.748 545 L CB -0.411 41.685 42.059 0.063 0.000 0.891 545 L HN 0.104 nan 8.230 nan 0.000 0.431 546 E N -0.651 119.541 120.200 -0.013 0.000 2.204 546 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 546 E C 1.623 178.213 176.600 -0.017 0.000 0.989 546 E CA 1.227 57.624 56.400 -0.005 0.000 0.824 546 E CB 0.003 29.695 29.700 -0.014 0.000 0.756 546 E HN 0.574 nan 8.360 nan 0.000 0.477 547 D N -0.360 119.971 120.400 -0.116 0.000 2.137 547 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 547 D C 1.779 177.996 176.300 -0.138 0.000 0.970 547 D CA 0.810 54.717 54.000 -0.157 0.000 0.837 547 D CB -0.375 40.233 40.800 -0.319 0.000 0.981 547 D HN 0.186 nan 8.370 nan 0.000 0.475 548 Y N 1.142 121.409 120.300 -0.055 0.000 2.089 548 Y HA -0.079 4.471 4.550 -0.000 0.000 0.282 548 Y C 2.483 178.402 175.900 0.032 0.000 1.139 548 Y CA 0.407 58.475 58.100 -0.053 0.000 1.123 548 Y CB -0.971 37.479 38.460 -0.017 0.000 0.980 548 Y HN -0.068 nan 8.280 nan 0.000 0.493 549 I N -0.246 120.439 120.570 0.192 0.000 2.248 549 I HA -0.377 3.793 4.170 -0.000 0.000 0.248 549 I C 2.640 178.823 176.117 0.109 0.000 1.107 549 I CA 1.628 62.992 61.300 0.106 0.000 1.373 549 I CB -0.358 37.687 38.000 0.074 0.000 1.055 549 I HN 0.122 nan 8.210 nan 0.000 0.418 550 R N -0.183 120.400 120.500 0.138 0.000 2.096 550 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 550 R C 2.386 178.818 176.300 0.220 0.000 1.127 550 R CA 1.445 57.636 56.100 0.153 0.000 0.968 550 R CB -0.244 30.151 30.300 0.158 0.000 0.861 550 R HN 0.497 nan 8.270 nan 0.000 0.440 551 H N -0.983 118.155 119.070 0.114 0.000 2.293 551 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 551 H C 2.126 177.546 175.328 0.153 0.000 1.082 551 H CA 1.731 57.877 56.048 0.164 0.000 1.308 551 H CB 0.084 29.966 29.762 0.201 0.000 1.375 551 H HN 0.060 nan 8.280 nan 0.000 0.495 552 V N 1.512 121.570 119.914 0.241 0.000 2.255 552 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 552 V C 2.777 178.885 176.094 0.023 0.000 1.051 552 V CA 1.575 63.935 62.300 0.100 0.000 1.018 552 V CB -0.738 31.031 31.823 -0.090 0.000 0.641 552 V HN 0.313 nan 8.190 nan 0.000 0.445 553 L N 1.254 122.484 121.223 0.012 0.000 2.017 553 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 553 L C 1.606 178.478 176.870 0.003 0.000 1.073 553 L CA 1.956 56.791 54.840 -0.007 0.000 0.745 553 L CB -0.609 41.448 42.059 -0.003 0.000 0.894 553 L HN 0.680 nan 8.230 nan 0.000 0.432 554 N N -0.566 118.151 118.700 0.029 0.000 2.758 554 N HA -0.011 4.729 4.740 -0.000 0.000 0.293 554 N C 0.946 176.502 175.510 0.077 0.000 1.273 554 N CA -0.185 52.871 53.050 0.011 0.000 1.022 554 N CB 0.352 38.825 38.487 -0.023 0.000 1.334 554 N HN 0.072 nan 8.380 nan 0.000 0.519 555 R N 0.797 121.321 120.500 0.040 0.000 2.087 555 R HA 0.313 4.653 4.340 -0.000 0.000 0.216 555 R C -0.965 175.323 176.300 -0.019 0.000 1.114 555 R CA 0.487 56.585 56.100 -0.004 0.000 1.002 555 R CB -1.177 28.991 30.300 -0.221 0.000 0.903 555 R HN 0.170 nan 8.270 nan 0.000 0.445 556 P HA -0.140 nan 4.420 nan 0.000 0.220 556 P C 0.226 177.504 177.300 -0.036 0.000 1.144 556 P CA 1.582 64.663 63.100 -0.030 0.000 0.800 556 P CB 0.010 31.695 31.700 -0.024 0.000 0.772 557 K N -2.392 117.968 120.400 -0.066 0.000 2.167 557 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 557 K C 1.923 178.413 176.600 -0.184 0.000 1.052 557 K CA 1.118 57.314 56.287 -0.152 0.000 0.956 557 K CB -0.370 31.988 32.500 -0.237 0.000 0.735 557 K HN 0.222 nan 8.250 nan 0.000 0.451 558 W N 1.471 122.714 121.300 -0.095 0.000 2.441 558 W HA 0.007 4.667 4.660 -0.000 0.000 0.302 558 W C 1.145 177.615 176.519 -0.082 0.000 1.191 558 W CA -0.514 56.777 57.345 -0.090 0.000 1.327 558 W CB -0.401 28.989 29.460 -0.116 0.000 1.128 558 W HN -0.015 nan 8.180 nan 0.000 0.522 562 K N 0.600 121.029 120.400 0.048 0.000 2.459 562 K HA 0.301 4.621 4.320 -0.000 0.000 0.193 562 K C 1.628 178.244 176.600 0.027 0.000 1.030 562 K CA 0.804 57.119 56.287 0.046 0.000 1.026 562 K CB 0.322 32.856 32.500 0.056 0.000 0.809 562 K HN 0.288 nan 8.250 nan 0.000 0.504 563 V N 2.306 122.229 119.914 0.016 0.000 2.346 563 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 563 V C 2.116 178.214 176.094 0.005 0.000 1.037 563 V CA 1.701 64.006 62.300 0.008 0.000 1.029 563 V CB -0.284 31.540 31.823 0.001 0.000 0.663 563 V HN 0.373 nan 8.190 nan 0.000 0.454 564 K N 0.749 121.150 120.400 0.002 0.000 2.288 564 K HA -0.188 4.132 4.320 -0.000 0.000 0.201 564 K C 1.857 178.462 176.600 0.008 0.000 1.048 564 K CA 1.606 57.894 56.287 0.000 0.000 0.956 564 K CB -0.179 32.317 32.500 -0.008 0.000 0.746 564 K HN 0.427 nan 8.250 nan 0.000 0.461 565 E N 1.866 122.075 120.200 0.017 0.000 2.085 565 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 565 E C 1.863 178.474 176.600 0.020 0.000 0.994 565 E CA 1.502 57.917 56.400 0.024 0.000 0.801 565 E CB -0.101 29.620 29.700 0.036 0.000 0.743 565 E HN 0.252 nan 8.360 nan 0.000 0.453 566 Q N 0.090 119.899 119.800 0.016 0.000 2.488 566 Q HA -0.036 4.304 4.340 -0.000 0.000 0.211 566 Q C 1.424 177.428 176.000 0.006 0.000 0.967 566 Q CA 0.838 56.648 55.803 0.012 0.000 0.926 566 Q CB 0.216 28.960 28.738 0.011 0.000 0.992 566 Q HN 0.554 nan 8.270 nan 0.000 0.506 567 E N -0.141 120.062 120.200 0.004 0.000 2.307 567 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 567 E C 1.732 178.331 176.600 -0.001 0.000 0.975 567 E CA 0.008 56.407 56.400 -0.001 0.000 0.878 567 E CB 0.269 29.967 29.700 -0.003 0.000 0.845 567 E HN 0.194 nan 8.360 nan 0.000 0.488 568 K N 1.183 121.587 120.400 0.007 0.000 1.985 568 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 568 K C 2.291 178.899 176.600 0.013 0.000 1.047 568 K CA 1.946 58.241 56.287 0.014 0.000 0.932 568 K CB -0.392 32.122 32.500 0.023 0.000 0.716 568 K HN 0.005 nan 8.250 nan 0.000 0.439 569 T N -0.082 114.481 114.554 0.015 0.000 2.929 569 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 569 T C 1.702 176.401 174.700 -0.001 0.000 1.085 569 T CA 1.761 63.870 62.100 0.015 0.000 1.125 569 T CB -0.132 68.748 68.868 0.019 0.000 0.874 569 T HN 0.389 nan 8.240 nan 0.000 0.494 570 E N 0.412 120.607 120.200 -0.009 0.000 2.158 570 E HA 0.264 4.614 4.350 -0.000 0.000 0.191 570 E C 2.191 178.767 176.600 -0.041 0.000 0.982 570 E CA 1.037 57.424 56.400 -0.021 0.000 0.823 570 E CB -0.605 29.086 29.700 -0.016 0.000 0.766 570 E HN 0.570 nan 8.360 nan 0.000 0.468 571 A N 0.549 123.344 122.820 -0.042 0.000 1.898 571 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 571 A C 2.139 179.650 177.584 -0.122 0.000 1.181 571 A CA 1.560 53.556 52.037 -0.069 0.000 0.620 571 A CB -0.568 18.406 19.000 -0.044 0.000 0.819 571 A HN 0.339 nan 8.150 nan 0.000 0.442 572 E N -0.502 119.648 120.200 -0.082 0.000 2.118 572 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 572 E C 2.283 178.780 176.600 -0.171 0.000 0.992 572 E CA 1.042 57.381 56.400 -0.102 0.000 0.804 572 E CB -0.086 29.635 29.700 0.035 0.000 0.741 572 E HN 0.517 nan 8.360 nan 0.000 0.458 573 R N 0.066 120.507 120.500 -0.099 0.000 2.115 573 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 573 R C 2.031 178.257 176.300 -0.123 0.000 1.111 573 R CA 1.234 57.285 56.100 -0.082 0.000 0.976 573 R CB -0.029 30.246 30.300 -0.041 0.000 0.870 573 R HN 0.160 nan 8.270 nan 0.000 0.445 574 R N 0.517 120.927 120.500 -0.149 0.000 2.363 574 R HA 0.098 4.438 4.340 -0.000 0.000 0.236 574 R C -0.024 176.128 176.300 -0.246 0.000 0.966 574 R CA 0.159 56.169 56.100 -0.150 0.000 1.100 574 R CB 0.035 30.272 30.300 -0.105 0.000 1.125 574 R HN -0.050 nan 8.270 nan 0.000 0.514 575 K N 0.006 120.145 120.400 -0.434 0.000 3.407 575 K HA -0.161 4.159 4.320 -0.000 0.000 0.312 575 K C -0.315 175.795 176.600 -0.816 0.000 1.302 575 K CA 1.266 57.046 56.287 -0.844 0.000 0.931 575 K CB -1.190 31.051 32.500 -0.430 0.000 1.257 575 K HN 0.255 nan 8.250 nan 0.000 0.454 576 D N 0.447 120.563 120.400 -0.472 0.000 2.767 576 D HA 0.076 4.716 4.640 -0.000 0.000 0.231 576 D C 0.719 176.919 176.300 -0.166 0.000 1.105 576 D CA -0.135 53.720 54.000 -0.241 0.000 1.024 576 D CB -0.334 40.386 40.800 -0.133 0.000 1.123 576 D HN 0.082 nan 8.370 nan 0.000 0.470 577 F N 0.376 120.326 119.950 0.001 0.000 2.120 577 F HA -0.187 4.340 4.527 0.000 0.000 0.300 577 F C 2.225 178.026 175.800 0.001 0.000 1.095 577 F CA 0.899 58.900 58.000 0.002 0.000 1.249 577 F CB -0.418 38.583 39.000 0.002 0.000 0.995 577 F HN 0.253 nan 8.300 nan 0.000 0.480 578 L N -1.041 120.292 121.223 0.184 0.000 2.275 578 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 578 L C 2.131 179.039 176.870 0.062 0.000 1.119 578 L CA 1.296 56.199 54.840 0.105 0.000 0.790 578 L CB -1.169 40.937 42.059 0.078 0.000 0.919 578 L HN 0.160 nan 8.230 nan 0.000 0.443 579 T N -0.077 114.502 114.554 0.042 0.000 2.896 579 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 579 T C 2.090 176.804 174.700 0.024 0.000 1.050 579 T CA 1.054 63.166 62.100 0.020 0.000 1.140 579 T CB -0.065 68.802 68.868 -0.002 0.000 0.877 579 T HN 0.401 nan 8.240 nan 0.000 0.457 580 A N 1.413 124.255 122.820 0.036 0.000 2.015 580 A HA 0.284 4.604 4.320 -0.000 0.000 0.219 580 A C 2.579 180.195 177.584 0.053 0.000 1.163 580 A CA 1.524 53.586 52.037 0.043 0.000 0.646 580 A CB -0.898 18.138 19.000 0.059 0.000 0.806 580 A HN 0.487 nan 8.150 nan 0.000 0.448 581 A N -0.139 122.721 122.820 0.066 0.000 1.873 581 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 581 A C 2.255 179.859 177.584 0.033 0.000 1.186 581 A CA 1.382 53.451 52.037 0.053 0.000 0.616 581 A CB -0.462 18.572 19.000 0.057 0.000 0.823 581 A HN 0.500 nan 8.150 nan 0.000 0.442 582 R N -0.546 119.970 120.500 0.028 0.000 2.083 582 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 582 R C 2.048 178.354 176.300 0.010 0.000 1.137 582 R CA 1.665 57.774 56.100 0.016 0.000 0.951 582 R CB -0.538 29.769 30.300 0.012 0.000 0.851 582 R HN 0.593 nan 8.270 nan 0.000 0.434 583 I N 0.419 120.996 120.570 0.012 0.000 2.208 583 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 583 I C 2.600 178.722 176.117 0.009 0.000 1.097 583 I CA 1.391 62.695 61.300 0.007 0.000 1.363 583 I CB -0.463 37.542 38.000 0.008 0.000 1.051 583 I HN 0.213 nan 8.210 nan 0.000 0.413 584 A N 0.515 123.346 122.820 0.018 0.000 1.902 584 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 584 A C 2.392 179.984 177.584 0.013 0.000 1.181 584 A CA 1.696 53.745 52.037 0.020 0.000 0.623 584 A CB -0.507 18.511 19.000 0.029 0.000 0.818 584 A HN 0.338 nan 8.150 nan 0.000 0.443 585 K N 0.077 120.483 120.400 0.011 0.000 2.211 585 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 585 K C 0.961 177.558 176.600 -0.004 0.000 1.050 585 K CA 0.745 57.035 56.287 0.005 0.000 0.945 585 K CB -0.032 32.472 32.500 0.006 0.000 0.732 585 K HN 0.676 nan 8.250 nan 0.000 0.451 592 K N 0.000 120.359 120.400 -0.068 0.000 2.780 592 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 592 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 592 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 592 K HN 0.000 nan 8.250 nan 0.000 0.543