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 2oox_1_A DATA FIRST_RESID 449 DATA SEQUENCE RNKWHFGVRC RGDAPEILLA VYRALQRAGA QFTVPKPVNG KYRSDMYTIK DATA SEQUENCE SRWEIPHCKR EGKNTYAYIE LQLYEVMPGC FMLDVKSNGY KDIYSHPERT DATA SEQUENCE ADHGMDDLKS SFPFLDLCAM LVCKLFSA 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 449 R HA 0.000 nan 4.340 nan 0.000 0.208 449 R C 0.000 176.317 176.300 0.028 0.000 0.893 449 R CA 0.000 56.109 56.100 0.016 0.000 0.921 449 R CB 0.000 30.306 30.300 0.010 0.000 0.687 450 N N -0.246 118.477 118.700 0.039 0.000 4.091 450 N HA 0.061 4.795 4.740 -0.009 0.000 0.196 450 N C -0.179 175.375 175.510 0.073 0.000 1.048 450 N CA -0.698 52.386 53.050 0.058 0.000 1.120 450 N CB 1.989 40.519 38.487 0.071 0.000 1.637 450 N HN 0.164 nan 8.380 nan 0.000 0.727 451 K N 0.594 121.024 120.400 0.049 0.000 2.097 451 K HA 0.035 4.350 4.320 -0.009 0.000 0.206 451 K C -0.367 176.189 176.600 -0.072 0.000 1.049 451 K CA 1.470 57.734 56.287 -0.038 0.000 0.933 451 K CB 0.066 32.482 32.500 -0.140 0.000 0.717 451 K HN 0.361 nan 8.250 nan 0.000 0.442 452 W N 0.968 122.255 121.300 -0.023 0.000 2.316 452 W HA 0.239 4.896 4.660 -0.005 0.000 0.321 452 W C 0.076 176.550 176.519 -0.075 0.000 1.203 452 W CA -0.211 57.061 57.345 -0.121 0.000 1.214 452 W CB 0.657 30.007 29.460 -0.183 0.000 1.169 452 W HN 0.206 nan 8.180 nan 0.000 0.561 453 H N -0.845 118.283 119.070 0.096 0.000 3.012 453 H HA 0.523 5.074 4.556 -0.009 0.000 0.367 453 H C -1.199 174.116 175.328 -0.021 0.000 1.211 453 H CA -1.683 54.376 56.048 0.019 0.000 1.139 453 H CB 0.575 30.374 29.762 0.062 0.000 1.838 453 H HN 0.265 nan 8.280 nan 0.000 0.550 454 F N 1.757 121.844 119.950 0.228 0.000 2.506 454 F HA 0.355 4.876 4.527 -0.009 0.000 0.351 454 F C 1.824 177.780 175.800 0.260 0.000 1.136 454 F CA 1.865 59.972 58.000 0.178 0.000 1.298 454 F CB 0.412 39.495 39.000 0.138 0.000 1.145 454 F HN 1.174 nan 8.300 nan 0.000 0.593 455 G N 0.996 110.041 108.800 0.408 0.000 2.645 455 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.246 455 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.246 455 G C -1.438 173.645 174.900 0.305 0.000 1.322 455 G CA -0.582 44.711 45.100 0.322 0.000 0.898 455 G HN 0.748 nan 8.290 nan 0.000 0.573 456 V N 1.022 121.102 119.914 0.278 0.000 2.540 456 V HA 0.570 4.685 4.120 -0.009 0.000 0.302 456 V C 0.805 177.059 176.094 0.268 0.000 1.035 456 V CA -0.747 61.730 62.300 0.295 0.000 0.873 456 V CB 1.664 33.614 31.823 0.211 0.000 0.992 456 V HN 0.806 nan 8.190 nan 0.000 0.428 457 R N 2.334 122.980 120.500 0.242 0.000 2.594 457 R HA 0.594 4.929 4.340 -0.009 0.000 0.272 457 R C -0.519 175.857 176.300 0.126 0.000 1.074 457 R CA -0.102 56.066 56.100 0.113 0.000 1.105 457 R CB 0.606 30.897 30.300 -0.016 0.000 1.008 457 R HN 0.929 nan 8.270 nan 0.000 0.472 458 C N 0.588 119.971 119.300 0.137 0.000 3.291 458 C HA 0.691 5.146 4.460 -0.009 0.000 0.316 458 C C -0.855 174.254 174.990 0.198 0.000 1.391 458 C CA -1.339 57.754 59.018 0.124 0.000 1.394 458 C CB 2.139 29.929 27.740 0.084 0.000 1.744 458 C HN 0.797 nan 8.230 nan 0.000 0.461 459 R N 0.268 120.857 120.500 0.147 0.000 2.707 459 R HA 0.744 5.079 4.340 -0.009 0.000 0.272 459 R C 0.197 176.569 176.300 0.120 0.000 1.011 459 R CA 0.310 56.527 56.100 0.194 0.000 0.893 459 R CB 1.983 32.338 30.300 0.091 0.000 1.233 459 R HN 1.766 nan 8.270 nan 0.000 0.464 460 G N 1.375 110.280 108.800 0.175 0.000 2.390 460 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.202 460 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.202 460 G C -1.585 173.360 174.900 0.075 0.000 1.210 460 G CA -0.121 45.026 45.100 0.079 0.000 1.271 460 G HN 0.553 nan 8.290 nan 0.000 0.543 461 D N 0.569 120.937 120.400 -0.054 0.000 2.391 461 D HA 0.767 5.402 4.640 -0.009 0.000 0.245 461 D C 1.128 177.280 176.300 -0.247 0.000 1.069 461 D CA 0.740 54.698 54.000 -0.070 0.000 0.831 461 D CB 1.549 42.334 40.800 -0.024 0.000 1.204 461 D HN 0.861 nan 8.370 nan 0.000 0.503 462 A N 4.709 127.322 122.820 -0.345 0.000 1.902 462 A HA -0.015 4.300 4.320 -0.009 0.000 0.217 462 A C -0.717 176.828 177.584 -0.065 0.000 1.181 462 A CA 1.134 52.889 52.037 -0.471 0.000 0.623 462 A CB -1.192 17.530 19.000 -0.463 0.000 0.818 462 A HN 0.579 nan 8.150 nan 0.000 0.443 463 P HA -0.135 nan 4.420 nan 0.000 0.216 463 P C 1.151 178.439 177.300 -0.021 0.000 1.153 463 P CA 1.460 64.581 63.100 0.035 0.000 0.848 463 P CB -0.058 31.646 31.700 0.006 0.000 0.787 464 E N -0.760 119.411 120.200 -0.049 0.000 2.110 464 E HA -0.154 4.191 4.350 -0.009 0.000 0.193 464 E C 1.930 178.493 176.600 -0.062 0.000 0.988 464 E CA 0.889 57.259 56.400 -0.050 0.000 0.804 464 E CB -0.565 29.106 29.700 -0.048 0.000 0.745 464 E HN 0.237 nan 8.360 nan 0.000 0.458 465 I N 0.372 120.874 120.570 -0.113 0.000 2.226 465 I HA -0.248 3.916 4.170 -0.009 0.000 0.245 465 I C 2.289 178.363 176.117 -0.072 0.000 1.100 465 I CA 0.487 61.713 61.300 -0.123 0.000 1.374 465 I CB -0.112 37.733 38.000 -0.260 0.000 1.057 465 I HN 0.140 nan 8.210 nan 0.000 0.413 466 L N 0.536 121.740 121.223 -0.032 0.000 2.042 466 L HA -0.203 4.132 4.340 -0.009 0.000 0.210 466 L C 2.268 179.144 176.870 0.010 0.000 1.076 466 L CA 1.718 56.549 54.840 -0.015 0.000 0.749 466 L CB -0.621 41.461 42.059 0.039 0.000 0.893 466 L HN 0.229 nan 8.230 nan 0.000 0.432 467 L N -0.484 120.752 121.223 0.022 0.000 2.046 467 L HA -0.052 4.282 4.340 -0.009 0.000 0.208 467 L C 2.450 179.337 176.870 0.027 0.000 1.077 467 L CA 2.044 56.909 54.840 0.042 0.000 0.747 467 L CB -1.084 40.972 42.059 -0.006 0.000 0.896 467 L HN 0.199 nan 8.230 nan 0.000 0.432 468 A N -0.537 122.280 122.820 -0.004 0.000 1.883 468 A HA -0.167 4.148 4.320 -0.009 0.000 0.217 468 A C 2.262 179.834 177.584 -0.020 0.000 1.186 468 A CA 2.263 54.298 52.037 -0.004 0.000 0.624 468 A CB -1.296 17.702 19.000 -0.004 0.000 0.822 468 A HN 0.335 nan 8.150 nan 0.000 0.444 469 V N -1.470 118.401 119.914 -0.071 0.000 2.282 469 V HA -0.345 3.770 4.120 -0.009 0.000 0.249 469 V C 2.358 178.334 176.094 -0.196 0.000 1.057 469 V CA 2.242 64.460 62.300 -0.137 0.000 1.032 469 V CB -1.138 30.551 31.823 -0.224 0.000 0.645 469 V HN 0.683 nan 8.190 nan 0.000 0.447 470 Y N 0.103 120.278 120.300 -0.210 0.000 2.181 470 Y HA -0.196 4.348 4.550 -0.010 0.000 0.288 470 Y C 2.816 178.577 175.900 -0.231 0.000 1.146 470 Y CA 1.564 59.438 58.100 -0.377 0.000 1.164 470 Y CB -0.192 38.006 38.460 -0.437 0.000 0.982 470 Y HN 0.090 nan 8.280 nan 0.000 0.515 471 R N -0.264 120.260 120.500 0.040 0.000 2.105 471 R HA -0.196 4.139 4.340 -0.009 0.000 0.239 471 R C 2.456 178.778 176.300 0.037 0.000 1.135 471 R CA 1.134 57.256 56.100 0.037 0.000 0.967 471 R CB -0.609 29.709 30.300 0.028 0.000 0.861 471 R HN 0.335 nan 8.270 nan 0.000 0.442 472 A N 1.242 124.076 122.820 0.024 0.000 1.898 472 A HA -0.096 4.219 4.320 -0.009 0.000 0.216 472 A C 2.208 179.809 177.584 0.027 0.000 1.181 472 A CA 0.997 53.056 52.037 0.036 0.000 0.620 472 A CB -0.472 18.555 19.000 0.045 0.000 0.819 472 A HN 0.162 nan 8.150 nan 0.000 0.442 473 L N -0.851 120.373 121.223 0.000 0.000 2.131 473 L HA -0.231 4.104 4.340 -0.009 0.000 0.210 473 L C 2.864 179.740 176.870 0.010 0.000 1.092 473 L CA 1.729 56.548 54.840 -0.035 0.000 0.759 473 L CB -0.425 41.640 42.059 0.010 0.000 0.903 473 L HN 0.590 nan 8.230 nan 0.000 0.435 474 Q N 0.702 120.581 119.800 0.132 0.000 2.046 474 Q HA -0.202 4.133 4.340 -0.009 0.000 0.200 474 Q C 2.308 178.330 176.000 0.037 0.000 0.975 474 Q CA 1.569 57.468 55.803 0.160 0.000 0.836 474 Q CB 0.092 28.940 28.738 0.182 0.000 0.896 474 Q HN 0.525 nan 8.270 nan 0.000 0.428 475 R N -0.886 119.632 120.500 0.029 0.000 2.240 475 R HA 0.168 4.503 4.340 -0.009 0.000 0.203 475 R C 1.743 178.050 176.300 0.011 0.000 1.011 475 R CA 0.790 56.903 56.100 0.020 0.000 1.007 475 R CB -0.160 30.159 30.300 0.032 0.000 0.911 475 R HN 0.112 nan 8.270 nan 0.000 0.468 476 A N 1.155 123.968 122.820 -0.011 0.000 2.206 476 A HA 0.259 4.573 4.320 -0.009 0.000 0.211 476 A C 1.685 179.220 177.584 -0.081 0.000 1.158 476 A CA 0.685 52.725 52.037 0.005 0.000 0.761 476 A CB -0.316 18.720 19.000 0.061 0.000 0.801 476 A HN 0.600 nan 8.150 nan 0.000 0.473 477 G N -2.359 106.356 108.800 -0.141 0.000 2.157 477 G HA2 0.119 4.073 3.960 -0.009 0.000 0.239 477 G HA3 0.119 4.073 3.960 -0.009 0.000 0.239 477 G C 0.412 175.124 174.900 -0.314 0.000 0.982 477 G CA 0.342 45.349 45.100 -0.156 0.000 0.650 477 G HN 1.493 nan 8.290 nan 0.000 0.527 478 A N -0.628 121.846 122.820 -0.576 0.000 2.272 478 A HA 0.816 5.131 4.320 -0.009 0.000 0.275 478 A C 0.417 177.721 177.584 -0.467 0.000 1.096 478 A CA 0.111 51.682 52.037 -0.776 0.000 0.822 478 A CB 0.580 18.543 19.000 -1.728 0.000 1.088 478 A HN 0.506 nan 8.150 nan 0.000 0.495 479 Q N -1.178 118.331 119.800 -0.485 0.000 2.306 479 Q HA 0.743 5.078 4.340 -0.009 0.000 0.269 479 Q C -1.467 174.302 176.000 -0.386 0.000 1.053 479 Q CA -0.361 55.065 55.803 -0.629 0.000 0.879 479 Q CB 1.944 30.400 28.738 -0.470 0.000 1.344 479 Q HN 0.692 nan 8.270 nan 0.000 0.464 480 F N -3.072 116.861 119.950 -0.028 0.000 2.741 480 F HA 0.460 4.983 4.527 -0.007 0.000 0.311 480 F C -0.335 175.519 175.800 0.089 0.000 1.149 480 F CA -1.393 56.642 58.000 0.058 0.000 0.930 480 F CB 0.253 39.342 39.000 0.148 0.000 1.312 480 F HN 0.467 nan 8.300 nan 0.000 0.450 481 T N -0.652 114.129 114.554 0.377 0.000 2.813 481 T HA 0.643 4.988 4.350 -0.009 0.000 0.297 481 T C -0.623 174.299 174.700 0.370 0.000 1.036 481 T CA -0.562 61.703 62.100 0.275 0.000 1.044 481 T CB 1.620 70.598 68.868 0.184 0.000 0.993 481 T HN 0.740 nan 8.240 nan 0.000 0.535 482 V N 2.514 122.564 119.914 0.227 0.000 2.823 482 V HA 0.538 4.652 4.120 -0.009 0.000 0.312 482 V C -2.200 173.966 176.094 0.120 0.000 1.072 482 V CA -2.076 60.319 62.300 0.158 0.000 0.937 482 V CB 2.005 33.882 31.823 0.091 0.000 1.013 482 V HN 0.962 nan 8.190 nan 0.000 0.430 483 P HA 0.408 nan 4.420 nan 0.000 0.271 483 P C -1.390 176.037 177.300 0.212 0.000 1.218 483 P CA -0.507 62.679 63.100 0.143 0.000 0.780 483 P CB 0.477 32.238 31.700 0.101 0.000 0.901 484 K N 2.615 123.109 120.400 0.155 0.000 2.413 484 K HA 0.487 4.802 4.320 -0.009 0.000 0.257 484 K C -2.604 173.941 176.600 -0.092 0.000 0.946 484 K CA -2.030 54.285 56.287 0.047 0.000 0.823 484 K CB 0.843 33.352 32.500 0.016 0.000 1.109 484 K HN 0.257 nan 8.250 nan 0.000 0.427 485 P HA 0.110 nan 4.420 nan 0.000 0.276 485 P C -0.918 176.225 177.300 -0.262 0.000 1.230 485 P CA -0.567 62.186 63.100 -0.578 0.000 0.776 485 P CB 0.819 31.979 31.700 -0.900 0.000 0.888 486 V N 3.902 123.705 119.914 -0.185 0.000 2.270 486 V HA 0.257 4.372 4.120 -0.009 0.000 0.263 486 V C 0.866 176.905 176.094 -0.092 0.000 1.066 486 V CA -0.471 61.768 62.300 -0.103 0.000 0.857 486 V CB -0.535 31.254 31.823 -0.057 0.000 1.099 486 V HN 0.858 nan 8.190 nan 0.000 0.476 487 N N 3.516 122.161 118.700 -0.091 0.000 2.814 487 N HA -0.196 4.539 4.740 -0.009 0.000 0.247 487 N C 1.000 176.464 175.510 -0.077 0.000 1.089 487 N CA 0.984 53.992 53.050 -0.070 0.000 0.682 487 N CB -0.848 37.612 38.487 -0.046 0.000 0.970 487 N HN 1.282 nan 8.380 nan 0.000 0.554 488 G N -2.328 106.404 108.800 -0.113 0.000 2.279 488 G HA2 -0.092 3.862 3.960 -0.009 0.000 0.223 488 G HA3 -0.092 3.862 3.960 -0.009 0.000 0.223 488 G C -0.024 174.793 174.900 -0.138 0.000 1.015 488 G CA 1.014 46.050 45.100 -0.107 0.000 0.621 488 G HN 1.001 nan 8.290 nan 0.000 0.506 489 K N -0.328 119.983 120.400 -0.148 0.000 2.375 489 K HA 0.805 5.120 4.320 -0.009 0.000 0.249 489 K C -0.554 175.941 176.600 -0.176 0.000 0.942 489 K CA -0.807 55.412 56.287 -0.113 0.000 0.806 489 K CB 1.145 33.632 32.500 -0.022 0.000 1.227 489 K HN 0.509 nan 8.250 nan 0.000 0.430 490 Y N 1.039 121.328 120.300 -0.018 0.000 2.301 490 Y HA 0.493 5.038 4.550 -0.007 0.000 0.328 490 Y C 1.153 177.041 175.900 -0.021 0.000 1.242 490 Y CA 0.142 58.224 58.100 -0.031 0.000 1.323 490 Y CB 1.393 39.821 38.460 -0.054 0.000 1.266 490 Y HN 0.684 nan 8.280 nan 0.000 0.527 491 R N -0.450 120.138 120.500 0.145 0.000 2.939 491 R HA 0.329 4.664 4.340 -0.009 0.000 0.254 491 R C 0.980 177.327 176.300 0.078 0.000 1.123 491 R CA -0.733 55.422 56.100 0.092 0.000 1.020 491 R CB 1.300 31.636 30.300 0.059 0.000 1.206 491 R HN 0.577 nan 8.270 nan 0.000 0.491 492 S N 1.103 116.867 115.700 0.107 0.000 2.442 492 S HA -0.149 4.316 4.470 -0.009 0.000 0.236 492 S C 1.055 175.742 174.600 0.145 0.000 1.007 492 S CA 1.774 60.081 58.200 0.178 0.000 0.965 492 S CB -0.321 62.987 63.200 0.180 0.000 0.773 492 S HN 0.703 nan 8.310 nan 0.000 0.504 493 D N 1.810 122.256 120.400 0.076 0.000 2.403 493 D HA -0.174 4.460 4.640 -0.009 0.000 0.227 493 D C 1.624 177.928 176.300 0.007 0.000 0.995 493 D CA 0.474 54.505 54.000 0.051 0.000 0.928 493 D CB -0.741 40.085 40.800 0.043 0.000 0.887 493 D HN 0.657 nan 8.370 nan 0.000 0.529 494 M N -1.716 117.836 119.600 -0.079 0.000 2.460 494 M HA -0.054 4.420 4.480 -0.009 0.000 0.263 494 M C 0.651 176.776 176.300 -0.291 0.000 1.071 494 M CA 0.967 56.145 55.300 -0.203 0.000 1.096 494 M CB -0.574 31.826 32.600 -0.335 0.000 1.408 494 M HN -0.101 nan 8.290 nan 0.000 0.463 495 Y N 1.329 121.614 120.300 -0.025 0.000 2.583 495 Y HA 0.271 4.815 4.550 -0.009 0.000 0.294 495 Y C -0.075 175.762 175.900 -0.104 0.000 1.170 495 Y CA -0.444 57.609 58.100 -0.078 0.000 1.265 495 Y CB 0.227 38.635 38.460 -0.087 0.000 1.119 495 Y HN 0.133 nan 8.280 nan 0.000 0.522 496 T N 1.918 116.489 114.554 0.029 0.000 2.833 496 T HA 0.475 4.820 4.350 -0.009 0.000 0.297 496 T C -0.377 174.332 174.700 0.015 0.000 1.015 496 T CA -0.383 61.722 62.100 0.008 0.000 0.963 496 T CB 0.707 69.585 68.868 0.016 0.000 0.955 496 T HN 0.021 nan 8.240 nan 0.000 0.449 497 I N 3.080 123.649 120.570 -0.001 0.000 2.355 497 I HA 0.387 4.552 4.170 -0.009 0.000 0.288 497 I C 0.109 176.279 176.117 0.088 0.000 0.999 497 I CA -0.942 60.370 61.300 0.020 0.000 1.163 497 I CB 1.518 39.440 38.000 -0.130 0.000 1.316 497 I HN 0.240 nan 8.210 nan 0.000 0.454 498 K N 4.718 125.199 120.400 0.134 0.000 2.276 498 K HA 0.352 4.666 4.320 -0.009 0.000 0.285 498 K C -0.020 176.720 176.600 0.233 0.000 1.062 498 K CA -0.132 56.259 56.287 0.174 0.000 0.918 498 K CB 1.096 33.690 32.500 0.156 0.000 1.055 498 K HN 0.727 nan 8.250 nan 0.000 0.477 499 S N 3.047 118.909 115.700 0.270 0.000 2.689 499 S HA 0.678 5.143 4.470 -0.009 0.000 0.306 499 S C -0.829 173.928 174.600 0.261 0.000 1.104 499 S CA -1.013 57.351 58.200 0.274 0.000 0.973 499 S CB 1.957 65.361 63.200 0.340 0.000 1.121 499 S HN 0.631 nan 8.310 nan 0.000 0.523 500 R N 0.058 120.604 120.500 0.076 0.000 2.584 500 R HA 0.575 4.909 4.340 -0.009 0.000 0.276 500 R C -2.535 173.682 176.300 -0.138 0.000 1.046 500 R CA -0.531 55.510 56.100 -0.098 0.000 0.906 500 R CB 1.254 31.325 30.300 -0.382 0.000 1.215 500 R HN 0.754 nan 8.270 nan 0.000 0.449 501 W N 2.881 124.042 121.300 -0.231 0.000 2.957 501 W HA 0.267 4.921 4.660 -0.010 0.000 0.336 501 W C -0.739 175.834 176.519 0.090 0.000 1.087 501 W CA -0.690 56.629 57.345 -0.044 0.000 1.235 501 W CB 1.797 31.272 29.460 0.025 0.000 1.399 501 W HN 0.538 nan 8.180 nan 0.000 0.480 502 E N 2.326 122.735 120.200 0.348 0.000 2.223 502 E HA 0.419 4.764 4.350 -0.009 0.000 0.282 502 E C -0.359 176.374 176.600 0.222 0.000 1.046 502 E CA -0.465 56.128 56.400 0.321 0.000 0.857 502 E CB 1.078 30.926 29.700 0.247 0.000 1.055 502 E HN 0.412 nan 8.360 nan 0.000 0.409 503 I N 5.867 126.519 120.570 0.136 0.000 2.581 503 I HA -0.009 4.156 4.170 -0.009 0.000 0.285 503 I C -1.525 174.586 176.117 -0.010 0.000 1.129 503 I CA -1.559 59.775 61.300 0.056 0.000 1.397 503 I CB 0.733 38.700 38.000 -0.056 0.000 1.399 503 I HN 0.556 nan 8.210 nan 0.000 0.537 504 P HA -0.171 nan 4.420 nan 0.000 0.217 504 P C 1.153 178.469 177.300 0.027 0.000 1.150 504 P CA 1.500 64.635 63.100 0.059 0.000 0.832 504 P CB -0.026 31.738 31.700 0.107 0.000 0.787 505 H N -2.767 116.315 119.070 0.021 0.000 2.462 505 H HA 0.026 4.577 4.556 -0.009 0.000 0.292 505 H C 1.509 176.837 175.328 -0.000 0.000 1.049 505 H CA 0.929 56.980 56.048 0.005 0.000 1.334 505 H CB -1.357 28.400 29.762 -0.009 0.000 1.404 505 H HN 0.011 nan 8.280 nan 0.000 0.544 506 C N 0.455 119.373 119.300 -0.637 0.000 2.457 506 C HA 0.013 4.468 4.460 -0.009 0.000 0.278 506 C C 2.610 177.505 174.990 -0.158 0.000 1.309 506 C CA 1.173 59.949 59.018 -0.404 0.000 1.735 506 C CB -0.475 27.012 27.740 -0.422 0.000 1.992 506 C HN 0.575 nan 8.230 nan 0.000 0.493 507 K N 1.127 121.463 120.400 -0.107 0.000 2.097 507 K HA -0.060 4.255 4.320 -0.009 0.000 0.205 507 K C 2.087 178.677 176.600 -0.016 0.000 1.050 507 K CA 1.247 57.509 56.287 -0.042 0.000 0.938 507 K CB -0.288 32.206 32.500 -0.009 0.000 0.718 507 K HN 0.227 nan 8.250 nan 0.000 0.442 508 R N 0.720 121.217 120.500 -0.005 0.000 2.200 508 R HA -0.034 4.300 4.340 -0.009 0.000 0.234 508 R C 0.552 176.857 176.300 0.009 0.000 1.127 508 R CA 1.427 57.535 56.100 0.013 0.000 0.989 508 R CB 0.101 30.421 30.300 0.033 0.000 0.869 508 R HN 0.285 nan 8.270 nan 0.000 0.459 509 E N -0.892 119.308 120.200 -0.000 0.000 2.499 509 E HA 0.151 4.496 4.350 -0.009 0.000 0.207 509 E C 0.022 176.619 176.600 -0.004 0.000 1.034 509 E CA 0.270 56.671 56.400 0.002 0.000 1.098 509 E CB 0.931 30.637 29.700 0.011 0.000 1.148 509 E HN 0.423 nan 8.360 nan 0.000 0.447 510 G N 2.542 111.339 108.800 -0.006 0.000 2.305 510 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.287 510 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.287 510 G C -0.049 174.850 174.900 -0.002 0.000 1.036 510 G CA 0.636 45.734 45.100 -0.004 0.000 0.887 510 G HN 0.171 nan 8.290 nan 0.000 0.505 511 K N -0.385 120.005 120.400 -0.016 0.000 2.221 511 K HA 0.379 4.694 4.320 -0.009 0.000 0.258 511 K C -0.476 176.098 176.600 -0.043 0.000 0.944 511 K CA -0.844 55.433 56.287 -0.017 0.000 0.823 511 K CB 0.900 33.372 32.500 -0.045 0.000 1.113 511 K HN 0.180 nan 8.250 nan 0.000 0.431 512 N N 1.428 120.113 118.700 -0.026 0.000 2.678 512 N HA 0.109 4.844 4.740 -0.009 0.000 0.231 512 N C -1.171 174.137 175.510 -0.335 0.000 1.038 512 N CA -0.307 52.651 53.050 -0.153 0.000 0.932 512 N CB 1.512 39.979 38.487 -0.034 0.000 1.176 512 N HN 0.419 nan 8.380 nan 0.000 0.511 513 T N 0.716 115.064 114.554 -0.344 0.000 2.881 513 T HA 0.455 4.800 4.350 -0.009 0.000 0.290 513 T C -1.303 173.252 174.700 -0.241 0.000 1.000 513 T CA -0.488 61.436 62.100 -0.293 0.000 0.978 513 T CB 0.505 69.298 68.868 -0.125 0.000 0.997 513 T HN 0.286 nan 8.240 nan 0.000 0.443 514 Y N 1.859 122.139 120.300 -0.034 0.000 2.409 514 Y HA 0.674 5.219 4.550 -0.009 0.000 0.339 514 Y C 0.613 176.448 175.900 -0.110 0.000 1.033 514 Y CA -1.482 56.529 58.100 -0.147 0.000 1.094 514 Y CB 2.084 40.305 38.460 -0.398 0.000 1.210 514 Y HN 0.914 nan 8.280 nan 0.000 0.456 515 A N 2.676 125.558 122.820 0.104 0.000 2.304 515 A HA 0.619 4.934 4.320 -0.009 0.000 0.323 515 A C -1.889 175.570 177.584 -0.209 0.000 1.195 515 A CA -0.545 51.559 52.037 0.113 0.000 0.826 515 A CB 0.183 19.338 19.000 0.259 0.000 1.184 515 A HN 0.708 nan 8.150 nan 0.000 0.496 516 Y N 2.060 122.422 120.300 0.104 0.000 2.353 516 Y HA 0.530 5.074 4.550 -0.009 0.000 0.340 516 Y C 0.058 175.989 175.900 0.051 0.000 0.972 516 Y CA -0.220 57.936 58.100 0.093 0.000 1.157 516 Y CB 1.091 39.576 38.460 0.042 0.000 1.157 516 Y HN 0.448 nan 8.280 nan 0.000 0.495 517 I N 3.272 124.001 120.570 0.265 0.000 2.418 517 I HA 0.274 4.439 4.170 -0.009 0.000 0.287 517 I C -0.561 175.704 176.117 0.246 0.000 1.008 517 I CA -0.777 60.665 61.300 0.237 0.000 1.104 517 I CB 2.043 40.218 38.000 0.292 0.000 1.264 517 I HN 0.552 nan 8.210 nan 0.000 0.438 518 E N 7.172 127.469 120.200 0.161 0.000 2.134 518 E HA 0.484 4.829 4.350 -0.009 0.000 0.278 518 E C -1.423 175.247 176.600 0.117 0.000 0.959 518 E CA -0.608 55.868 56.400 0.127 0.000 0.783 518 E CB 1.111 30.855 29.700 0.074 0.000 1.095 518 E HN 0.437 nan 8.360 nan 0.000 0.399 519 L N 3.569 124.847 121.223 0.092 0.000 2.325 519 L HA 0.494 4.829 4.340 -0.009 0.000 0.278 519 L C -0.489 176.381 176.870 -0.000 0.000 1.023 519 L CA -0.848 54.028 54.840 0.059 0.000 0.811 519 L CB 1.444 43.520 42.059 0.029 0.000 1.249 519 L HN 0.613 nan 8.230 nan 0.000 0.431 520 Q N 2.619 122.401 119.800 -0.030 0.000 2.296 520 Q HA 0.377 4.712 4.340 -0.009 0.000 0.254 520 Q C -1.846 174.006 176.000 -0.247 0.000 0.936 520 Q CA -0.140 55.563 55.803 -0.168 0.000 0.834 520 Q CB 1.847 30.447 28.738 -0.230 0.000 1.340 520 Q HN 0.610 nan 8.270 nan 0.000 0.428 521 L N 5.217 126.304 121.223 -0.226 0.000 2.290 521 L HA 0.464 4.799 4.340 -0.009 0.000 0.284 521 L C -1.102 175.589 176.870 -0.297 0.000 1.078 521 L CA -0.301 54.437 54.840 -0.169 0.000 0.815 521 L CB 0.278 42.243 42.059 -0.157 0.000 1.162 521 L HN 0.763 nan 8.230 nan 0.000 0.435 522 Y N 2.164 122.512 120.300 0.079 0.000 2.524 522 Y HA 0.311 4.856 4.550 -0.010 0.000 0.344 522 Y C 0.094 176.044 175.900 0.082 0.000 1.012 522 Y CA -0.863 57.269 58.100 0.054 0.000 1.068 522 Y CB 1.630 40.109 38.460 0.031 0.000 1.249 522 Y HN 0.482 nan 8.280 nan 0.000 0.468 523 E N 1.180 121.467 120.200 0.145 0.000 2.146 523 E HA 0.381 4.726 4.350 -0.009 0.000 0.282 523 E C -0.570 175.924 176.600 -0.177 0.000 0.989 523 E CA -0.227 56.033 56.400 -0.232 0.000 0.799 523 E CB 1.155 30.651 29.700 -0.341 0.000 1.088 523 E HN 0.615 nan 8.360 nan 0.000 0.397 524 V N 4.969 124.740 119.914 -0.238 0.000 2.500 524 V HA 0.085 4.200 4.120 -0.009 0.000 0.243 524 V C 0.821 176.818 176.094 -0.162 0.000 1.039 524 V CA 1.073 63.287 62.300 -0.143 0.000 1.053 524 V CB -0.237 31.526 31.823 -0.100 0.000 0.695 524 V HN 0.743 nan 8.190 nan 0.000 0.463 525 M N -1.612 117.846 119.600 -0.236 0.000 2.773 525 M HA 0.419 4.894 4.480 -0.009 0.000 0.270 525 M C -3.026 173.117 176.300 -0.262 0.000 1.238 525 M CA -1.653 53.535 55.300 -0.187 0.000 0.832 525 M CB 2.198 34.721 32.600 -0.129 0.000 1.672 525 M HN -0.239 nan 8.290 nan 0.000 0.480 526 P HA 0.112 nan 4.420 nan 0.000 0.262 526 P C 0.731 177.941 177.300 -0.151 0.000 1.199 526 P CA 1.257 64.265 63.100 -0.153 0.000 0.763 526 P CB 0.166 31.822 31.700 -0.073 0.000 0.790 527 G N 1.749 110.453 108.800 -0.161 0.000 2.184 527 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.264 527 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.264 527 G C 0.018 174.940 174.900 0.038 0.000 0.975 527 G CA -0.005 45.129 45.100 0.057 0.000 0.642 527 G HN 0.654 nan 8.290 nan 0.000 0.536 528 C N -0.138 118.935 119.300 -0.380 0.000 2.498 528 C HA 0.891 5.346 4.460 -0.009 0.000 0.316 528 C C -0.366 174.341 174.990 -0.471 0.000 1.209 528 C CA -1.010 57.891 59.018 -0.195 0.000 1.518 528 C CB 0.721 28.381 27.740 -0.135 0.000 2.147 528 C HN 0.299 nan 8.230 nan 0.000 0.483 529 F N 1.695 121.640 119.950 -0.007 0.000 2.626 529 F HA 0.665 5.185 4.527 -0.011 0.000 0.311 529 F C -0.095 175.730 175.800 0.043 0.000 1.088 529 F CA -0.885 57.120 58.000 0.009 0.000 0.949 529 F CB 1.532 40.521 39.000 -0.019 0.000 1.322 529 F HN 0.461 nan 8.300 nan 0.000 0.461 530 M N 3.410 123.177 119.600 0.279 0.000 2.243 530 M HA 0.570 5.044 4.480 -0.009 0.000 0.324 530 M C -1.857 174.591 176.300 0.247 0.000 1.031 530 M CA -1.056 54.397 55.300 0.255 0.000 0.949 530 M CB 1.493 34.257 32.600 0.273 0.000 1.615 530 M HN 0.626 nan 8.290 nan 0.000 0.430 531 L N 5.477 126.821 121.223 0.202 0.000 2.312 531 L HA 0.357 4.691 4.340 -0.009 0.000 0.287 531 L C -0.877 176.105 176.870 0.186 0.000 1.091 531 L CA 0.312 55.241 54.840 0.147 0.000 0.846 531 L CB 0.334 42.462 42.059 0.115 0.000 1.219 531 L HN 0.724 nan 8.230 nan 0.000 0.439 532 D N 3.521 124.039 120.400 0.196 0.000 2.312 532 D HA 0.388 5.023 4.640 -0.009 0.000 0.252 532 D C -0.984 175.421 176.300 0.175 0.000 1.150 532 D CA -0.067 54.072 54.000 0.231 0.000 0.870 532 D CB 1.052 42.043 40.800 0.319 0.000 1.153 532 D HN 0.294 nan 8.370 nan 0.000 0.457 533 V N 4.888 124.929 119.914 0.211 0.000 2.483 533 V HA 0.425 4.539 4.120 -0.009 0.000 0.297 533 V C -0.099 176.204 176.094 0.349 0.000 1.027 533 V CA -0.890 61.554 62.300 0.240 0.000 0.855 533 V CB 1.505 33.446 31.823 0.197 0.000 0.995 533 V HN 0.527 nan 8.190 nan 0.000 0.424 534 K N 2.340 122.896 120.400 0.261 0.000 2.422 534 K HA 0.581 4.896 4.320 -0.009 0.000 0.251 534 K C -0.759 175.679 176.600 -0.270 0.000 0.933 534 K CA -0.361 55.953 56.287 0.045 0.000 0.798 534 K CB 2.309 34.813 32.500 0.007 0.000 1.238 534 K HN 0.668 nan 8.250 nan 0.000 0.428 535 S N 2.625 117.805 115.700 -0.867 0.000 2.452 535 S HA 0.229 4.694 4.470 -0.009 0.000 0.284 535 S C -0.017 174.299 174.600 -0.473 0.000 1.171 535 S CA -0.415 57.184 58.200 -1.001 0.000 1.064 535 S CB 0.035 62.239 63.200 -1.659 0.000 0.967 535 S HN 0.690 nan 8.310 nan 0.000 0.484 536 N N 3.588 122.123 118.700 -0.276 0.000 2.276 536 N HA 0.350 5.085 4.740 -0.009 0.000 0.212 536 N C 0.718 176.115 175.510 -0.189 0.000 1.127 536 N CA 0.115 53.069 53.050 -0.160 0.000 0.834 536 N CB 0.499 38.976 38.487 -0.017 0.000 1.014 536 N HN 0.893 nan 8.380 nan 0.000 0.491 537 G N 0.447 108.983 108.800 -0.439 0.000 2.642 537 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.231 537 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.231 537 G C -1.209 173.380 174.900 -0.518 0.000 1.338 537 G CA -0.562 44.126 45.100 -0.687 0.000 0.883 537 G HN 0.206 nan 8.290 nan 0.000 0.570 538 Y N -0.280 120.100 120.300 0.134 0.000 2.605 538 Y HA 0.857 5.401 4.550 -0.009 0.000 0.343 538 Y C 0.496 176.473 175.900 0.128 0.000 1.036 538 Y CA -0.846 57.344 58.100 0.151 0.000 1.065 538 Y CB 2.410 40.923 38.460 0.089 0.000 1.288 538 Y HN 0.693 nan 8.280 nan 0.000 0.481 539 K N 1.529 122.111 120.400 0.302 0.000 2.635 539 K HA 0.120 4.434 4.320 -0.009 0.000 0.266 539 K C -2.165 174.477 176.600 0.069 0.000 1.033 539 K CA -0.515 55.852 56.287 0.134 0.000 0.919 539 K CB 1.241 33.862 32.500 0.202 0.000 1.289 539 K HN 0.735 nan 8.250 nan 0.000 0.463 540 D N 5.133 125.575 120.400 0.071 0.000 2.342 540 D HA 0.041 4.676 4.640 -0.009 0.000 0.260 540 D C 1.450 177.747 176.300 -0.005 0.000 1.278 540 D CA -0.369 53.648 54.000 0.028 0.000 0.910 540 D CB 0.605 41.479 40.800 0.124 0.000 1.079 540 D HN 0.610 nan 8.370 nan 0.000 0.496 541 I N 1.252 121.669 120.570 -0.255 0.000 2.916 541 I HA -0.079 4.086 4.170 -0.009 0.000 0.267 541 I C 0.010 175.867 176.117 -0.434 0.000 1.263 541 I CA 0.575 61.652 61.300 -0.373 0.000 1.471 541 I CB -0.399 37.265 38.000 -0.560 0.000 1.089 541 I HN 0.184 nan 8.210 nan 0.000 0.468 542 Y N 1.210 121.532 120.300 0.037 0.000 2.888 542 Y HA 0.420 4.965 4.550 -0.009 0.000 0.341 542 Y C 1.099 177.000 175.900 0.001 0.000 1.241 542 Y CA -0.184 57.928 58.100 0.020 0.000 1.440 542 Y CB 0.603 39.057 38.460 -0.009 0.000 1.517 542 Y HN 0.230 nan 8.280 nan 0.000 0.518 543 S N -0.241 115.517 115.700 0.096 0.000 5.768 543 S HA 0.039 4.504 4.470 -0.009 0.000 0.129 543 S C -0.619 173.911 174.600 -0.117 0.000 1.124 543 S CA -0.217 57.912 58.200 -0.119 0.000 1.411 543 S CB -0.217 62.706 63.200 -0.462 0.000 1.995 543 S HN 0.487 nan 8.310 nan 0.000 0.565 544 H N 3.136 122.228 119.070 0.036 0.000 2.582 544 H HA 0.425 4.976 4.556 -0.009 0.000 0.345 544 H C -1.710 173.635 175.328 0.028 0.000 1.104 544 H CA -1.193 54.873 56.048 0.031 0.000 1.390 544 H CB 0.336 30.115 29.762 0.029 0.000 1.461 544 H HN 0.252 nan 8.280 nan 0.000 0.551 545 P HA -0.057 nan 4.420 nan 0.000 0.217 545 P C -0.088 177.231 177.300 0.032 0.000 1.154 545 P CA 1.125 64.273 63.100 0.080 0.000 0.841 545 P CB 0.862 32.601 31.700 0.065 0.000 0.790 546 E N 0.114 120.340 120.200 0.043 0.000 2.923 546 E HA 0.209 4.554 4.350 -0.009 0.000 0.266 546 E C -0.534 176.100 176.600 0.056 0.000 1.157 546 E CA -0.546 55.879 56.400 0.041 0.000 0.795 546 E CB 0.672 30.388 29.700 0.027 0.000 1.454 546 E HN -0.097 nan 8.360 nan 0.000 0.386 547 R N 0.425 120.970 120.500 0.075 0.000 3.201 547 R HA -0.166 4.169 4.340 -0.009 0.000 0.254 547 R C -0.567 175.770 176.300 0.061 0.000 0.978 547 R CA 1.162 57.307 56.100 0.074 0.000 0.661 547 R CB -2.504 27.841 30.300 0.074 0.000 1.170 547 R HN 0.694 nan 8.270 nan 0.000 0.430 548 T N -0.479 114.112 114.554 0.062 0.000 2.977 548 T HA 0.700 5.044 4.350 -0.009 0.000 0.346 548 T C 0.548 175.275 174.700 0.044 0.000 1.140 548 T CA 0.931 63.060 62.100 0.048 0.000 1.040 548 T CB 0.726 69.619 68.868 0.042 0.000 1.046 548 T HN 1.167 nan 8.240 nan 0.000 0.494 549 A N 1.642 124.487 122.820 0.042 0.000 6.215 549 A HA 0.400 4.715 4.320 -0.009 0.000 0.239 549 A C 0.492 178.104 177.584 0.047 0.000 2.274 549 A CA 1.352 53.414 52.037 0.043 0.000 0.700 549 A CB -1.443 17.570 19.000 0.023 0.000 0.946 549 A HN 2.399 nan 8.150 nan 0.000 0.354 550 D N -4.228 116.203 120.400 0.052 0.000 4.630 550 D HA 0.608 5.243 4.640 -0.009 0.000 0.339 550 D C 0.092 176.342 176.300 -0.083 0.000 1.710 550 D CA 0.738 54.733 54.000 -0.009 0.000 0.986 550 D CB -0.475 40.297 40.800 -0.047 0.000 1.495 550 D HN 2.427 nan 8.370 nan 0.000 0.670 551 H N -0.158 118.645 119.070 -0.446 0.000 2.496 551 H HA 0.060 4.610 4.556 -0.009 0.000 0.323 551 H C 1.593 176.529 175.328 -0.652 0.000 1.054 551 H CA 2.185 57.662 56.048 -0.951 0.000 1.095 551 H CB -1.473 27.920 29.762 -0.614 0.000 1.595 551 H HN 2.176 nan 8.280 nan 0.000 0.388 552 G N -0.050 108.531 108.800 -0.366 0.000 4.148 552 G HA2 -0.528 3.427 3.960 -0.009 0.000 0.221 552 G HA3 -0.528 3.427 3.960 -0.009 0.000 0.221 552 G C 1.353 176.194 174.900 -0.098 0.000 1.373 552 G CA 1.452 46.499 45.100 -0.088 0.000 0.940 552 G HN 1.071 nan 8.290 nan 0.000 0.610 553 M N -0.961 118.574 119.600 -0.108 0.000 2.754 553 M HA -0.439 4.035 4.480 -0.009 0.000 0.122 553 M C 1.215 177.478 176.300 -0.061 0.000 0.726 553 M CA 4.168 59.419 55.300 -0.081 0.000 0.464 553 M CB -1.669 30.884 32.600 -0.078 0.000 1.714 553 M HN 0.965 nan 8.290 nan 0.000 0.247 554 D N -1.272 119.091 120.400 -0.061 0.000 2.463 554 D HA 0.066 4.701 4.640 -0.009 0.000 0.237 554 D C 1.438 177.735 176.300 -0.004 0.000 1.013 554 D CA 0.669 54.650 54.000 -0.032 0.000 0.910 554 D CB -0.440 40.331 40.800 -0.049 0.000 1.080 554 D HN 0.812 nan 8.370 nan 0.000 0.498 555 D N 2.332 122.734 120.400 0.003 0.000 2.320 555 D HA -0.090 4.545 4.640 -0.009 0.000 0.228 555 D C 1.891 178.210 176.300 0.032 0.000 0.978 555 D CA 1.048 55.076 54.000 0.047 0.000 0.905 555 D CB -0.270 40.600 40.800 0.116 0.000 1.051 555 D HN 0.399 nan 8.370 nan 0.000 0.471 556 L N -1.220 119.998 121.223 -0.008 0.000 4.839 556 L HA -0.383 3.952 4.340 -0.009 0.000 0.445 556 L C 1.181 178.048 176.870 -0.005 0.000 1.101 556 L CA 1.766 56.579 54.840 -0.045 0.000 0.952 556 L CB -2.484 39.542 42.059 -0.054 0.000 1.871 556 L HN 0.140 nan 8.230 nan 0.000 0.893 557 K N 1.025 121.459 120.400 0.057 0.000 2.143 557 K HA 0.299 4.614 4.320 -0.009 0.000 0.209 557 K C 1.052 177.718 176.600 0.111 0.000 1.042 557 K CA 0.293 56.624 56.287 0.073 0.000 1.000 557 K CB -0.637 31.911 32.500 0.080 0.000 1.134 557 K HN 0.147 nan 8.250 nan 0.000 0.456 558 S N 0.509 116.316 115.700 0.180 0.000 2.571 558 S HA -0.055 4.410 4.470 -0.009 0.000 0.298 558 S C 0.554 175.307 174.600 0.255 0.000 1.280 558 S CA -0.259 58.078 58.200 0.228 0.000 1.052 558 S CB 0.073 63.420 63.200 0.246 0.000 0.799 558 S HN 0.425 nan 8.310 nan 0.000 0.501 559 S N 3.516 119.307 115.700 0.152 0.000 2.593 559 S HA 0.233 4.698 4.470 -0.009 0.000 0.217 559 S C -0.263 174.205 174.600 -0.220 0.000 0.966 559 S CA 0.050 58.243 58.200 -0.012 0.000 0.914 559 S CB -0.169 62.910 63.200 -0.202 0.000 0.776 559 S HN 0.599 nan 8.310 nan 0.000 0.523 560 F N 1.680 121.749 119.950 0.198 0.000 2.508 560 F HA 0.413 4.935 4.527 -0.009 0.000 0.325 560 F C -1.885 173.916 175.800 0.002 0.000 1.090 560 F CA -2.392 55.672 58.000 0.107 0.000 0.945 560 F CB 1.228 40.230 39.000 0.003 0.000 1.156 560 F HN -0.194 nan 8.300 nan 0.000 0.463 561 P HA -0.101 nan 4.420 nan 0.000 0.245 561 P C 1.693 179.111 177.300 0.196 0.000 1.212 561 P CA 0.571 63.783 63.100 0.188 0.000 0.774 561 P CB -0.136 31.642 31.700 0.130 0.000 0.999 562 F N 1.858 121.894 119.950 0.143 0.000 2.063 562 F HA -0.247 4.275 4.527 -0.008 0.000 0.298 562 F C 1.977 177.683 175.800 -0.156 0.000 1.109 562 F CA 1.625 59.618 58.000 -0.011 0.000 1.212 562 F CB -1.134 37.854 39.000 -0.020 0.000 0.973 562 F HN -0.230 nan 8.300 nan 0.000 0.480 563 L N -0.204 120.800 121.223 -0.366 0.000 2.083 563 L HA -0.215 4.120 4.340 -0.009 0.000 0.209 563 L C 2.205 178.907 176.870 -0.280 0.000 1.083 563 L CA 1.466 56.001 54.840 -0.508 0.000 0.752 563 L CB -0.823 40.880 42.059 -0.593 0.000 0.899 563 L HN 0.123 nan 8.230 nan 0.000 0.433 564 D N -0.154 120.200 120.400 -0.077 0.000 2.178 564 D HA -0.128 4.507 4.640 -0.009 0.000 0.202 564 D C 2.188 178.405 176.300 -0.138 0.000 0.974 564 D CA 0.932 54.918 54.000 -0.023 0.000 0.841 564 D CB 0.109 40.965 40.800 0.093 0.000 0.953 564 D HN 0.160 nan 8.370 nan 0.000 0.478 565 L N 0.637 121.704 121.223 -0.261 0.000 2.156 565 L HA -0.072 4.263 4.340 -0.009 0.000 0.208 565 L C 2.535 179.081 176.870 -0.541 0.000 1.095 565 L CA 0.634 55.179 54.840 -0.491 0.000 0.770 565 L CB -1.284 40.266 42.059 -0.848 0.000 0.914 565 L HN 0.133 nan 8.230 nan 0.000 0.439 566 C N -0.391 118.573 119.300 -0.560 0.000 2.413 566 C HA -0.151 4.304 4.460 -0.009 0.000 0.277 566 C C 2.990 177.813 174.990 -0.279 0.000 1.265 566 C CA 0.682 59.417 59.018 -0.472 0.000 1.752 566 C CB -1.152 26.209 27.740 -0.633 0.000 1.998 566 C HN 0.594 nan 8.230 nan 0.000 0.489 567 A N -0.467 122.215 122.820 -0.230 0.000 1.972 567 A HA -0.152 4.162 4.320 -0.009 0.000 0.219 567 A C 2.191 179.712 177.584 -0.105 0.000 1.169 567 A CA 1.541 53.487 52.037 -0.152 0.000 0.635 567 A CB -0.487 18.455 19.000 -0.097 0.000 0.810 567 A HN 0.479 nan 8.150 nan 0.000 0.446 568 M N -0.583 118.980 119.600 -0.062 0.000 2.132 568 M HA -0.029 4.446 4.480 -0.009 0.000 0.263 568 M C 2.134 178.490 176.300 0.094 0.000 1.065 568 M CA 1.172 56.501 55.300 0.048 0.000 1.122 568 M CB -1.014 31.684 32.600 0.163 0.000 1.365 568 M HN 0.521 nan 8.290 nan 0.000 0.411 569 L N -0.401 120.882 121.223 0.100 0.000 1.994 569 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 569 L C 2.216 179.076 176.870 -0.016 0.000 1.071 569 L CA 1.391 56.318 54.840 0.145 0.000 0.745 569 L CB -0.347 41.789 42.059 0.128 0.000 0.892 569 L HN 0.055 nan 8.230 nan 0.000 0.431 570 V N -0.808 119.010 119.914 -0.158 0.000 2.490 570 V HA -0.331 3.783 4.120 -0.009 0.000 0.250 570 V C 2.646 178.466 176.094 -0.457 0.000 1.061 570 V CA 1.711 63.765 62.300 -0.410 0.000 1.064 570 V CB -0.580 30.928 31.823 -0.525 0.000 0.670 570 V HN 0.590 nan 8.190 nan 0.000 0.461 571 C N -0.321 118.850 119.300 -0.216 0.000 2.429 571 C HA -0.107 4.348 4.460 -0.009 0.000 0.277 571 C C 2.827 177.825 174.990 0.012 0.000 1.262 571 C CA 0.655 59.621 59.018 -0.087 0.000 1.733 571 C CB -0.846 26.879 27.740 -0.026 0.000 2.010 571 C HN 0.475 nan 8.230 nan 0.000 0.483 572 K N 0.998 121.417 120.400 0.031 0.000 2.025 572 K HA -0.016 4.299 4.320 -0.009 0.000 0.207 572 K C 1.845 178.505 176.600 0.100 0.000 1.049 572 K CA 1.201 57.529 56.287 0.069 0.000 0.933 572 K CB -0.923 31.623 32.500 0.077 0.000 0.714 572 K HN 0.505 nan 8.250 nan 0.000 0.438 573 L N -0.152 121.133 121.223 0.104 0.000 2.013 573 L HA -0.145 4.190 4.340 -0.009 0.000 0.212 573 L C 2.379 179.470 176.870 0.368 0.000 1.073 573 L CA 1.487 56.447 54.840 0.200 0.000 0.753 573 L CB -0.554 41.637 42.059 0.220 0.000 0.890 573 L HN 0.077 nan 8.230 nan 0.000 0.432 574 F N -0.584 119.381 119.950 0.025 0.000 2.771 574 F HA -0.069 4.459 4.527 0.001 0.000 0.299 574 F C 1.697 177.507 175.800 0.016 0.000 1.177 574 F CA 0.204 58.215 58.000 0.019 0.000 1.450 574 F CB -0.007 39.004 39.000 0.017 0.000 1.114 574 F HN 0.226 nan 8.300 nan 0.000 0.587 575 S N -0.911 114.910 115.700 0.201 0.000 2.941 575 S HA 0.530 4.995 4.470 -0.009 0.000 0.251 575 S C 0.540 175.188 174.600 0.079 0.000 1.029 575 S CA -0.281 57.987 58.200 0.114 0.000 1.062 575 S CB -0.279 62.979 63.200 0.098 0.000 0.977 575 S HN 0.148 nan 8.310 nan 0.000 0.552 576 A N 0.000 122.868 122.820 0.081 0.000 2.254 576 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 576 A CA 0.000 52.070 52.037 0.055 0.000 0.836 576 A CB 0.000 19.026 19.000 0.044 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486