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 3ki3_1_A DATA FIRST_RESID 426 DATA SEQUENCE MAVITPQGVT NWTYQELEAT HQALTREGYV FVGYHGTNHV AAQTIVNRIA DATA SEQUENCE PXXXXXXXXX XEKWGGLYVA THAEVAHGYA RIKEGTGEYG LPTRAERDAR DATA SEQUENCE GVMLRVYIPR ASLERFYRTN TPLENAEEHI TQVIGHSLPL RNEAFTGPES DATA SEQUENCE AGGEDETVIG WDMAIHAVAI PSTIPGNAYE ELAIDEEAVA KEQSISTKPP DATA SEQUENCE YKERKDEL 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 426 M HA 0.000 nan 4.480 nan 0.000 0.227 426 M C 0.000 176.246 176.300 -0.089 0.000 1.140 426 M CA 0.000 55.356 55.300 0.093 0.000 0.988 426 M CB 0.000 32.739 32.600 0.232 0.000 1.302 427 A N 0.859 123.601 122.820 -0.130 0.000 2.687 427 A HA -0.072 4.224 4.320 -0.040 0.000 0.299 427 A C -0.498 176.913 177.584 -0.289 0.000 1.497 427 A CA 0.587 52.288 52.037 -0.560 0.000 0.751 427 A CB -2.232 15.912 19.000 -1.428 0.000 1.048 427 A HN 0.654 nan 8.150 nan 0.000 0.464 428 V N 1.314 121.162 119.914 -0.109 0.000 2.439 428 V HA 0.203 4.300 4.120 -0.040 0.000 0.271 428 V C 0.897 176.966 176.094 -0.042 0.000 1.040 428 V CA 0.439 62.703 62.300 -0.061 0.000 1.002 428 V CB 0.692 32.506 31.823 -0.015 0.000 1.000 428 V HN 0.453 nan 8.190 nan 0.000 0.477 429 I N 6.000 126.546 120.570 -0.040 0.000 2.396 429 I HA 0.288 4.434 4.170 -0.040 0.000 0.289 429 I C 0.856 176.989 176.117 0.026 0.000 1.056 429 I CA 0.346 61.648 61.300 0.002 0.000 1.365 429 I CB 1.077 39.089 38.000 0.019 0.000 1.407 429 I HN 0.785 nan 8.210 nan 0.000 0.509 430 T N 2.843 117.407 114.554 0.017 0.000 2.927 430 T HA 0.461 4.787 4.350 -0.040 0.000 0.286 430 T C -2.147 172.488 174.700 -0.108 0.000 1.040 430 T CA -1.966 60.125 62.100 -0.015 0.000 1.010 430 T CB 1.884 70.738 68.868 -0.024 0.000 1.177 430 T HN 0.198 nan 8.240 nan 0.000 0.546 431 P HA 0.050 nan 4.420 nan 0.000 0.222 431 P C 0.318 177.406 177.300 -0.355 0.000 1.147 431 P CA 0.934 63.605 63.100 -0.716 0.000 0.790 431 P CB 0.096 31.459 31.700 -0.563 0.000 0.780 432 Q N -0.417 119.287 119.800 -0.160 0.000 2.719 432 Q HA 0.506 4.822 4.340 -0.040 0.000 0.376 432 Q C -0.132 175.855 176.000 -0.022 0.000 0.856 432 Q CA -0.436 55.323 55.803 -0.073 0.000 1.038 432 Q CB 1.054 29.759 28.738 -0.055 0.000 1.418 432 Q HN 0.077 nan 8.270 nan 0.000 0.395 433 G N -0.461 108.337 108.800 -0.004 0.000 2.428 433 G HA2 -0.097 3.839 3.960 -0.040 0.000 0.681 433 G HA3 -0.097 3.839 3.960 -0.040 0.000 0.681 433 G C -1.247 173.681 174.900 0.046 0.000 1.340 433 G CA -1.111 44.011 45.100 0.037 0.000 0.915 433 G HN 0.081 nan 8.290 nan 0.000 0.645 434 V N 1.932 121.893 119.914 0.079 0.000 2.350 434 V HA 0.689 4.785 4.120 -0.040 0.000 0.276 434 V C 1.111 177.274 176.094 0.115 0.000 1.028 434 V CA 0.323 62.669 62.300 0.076 0.000 0.860 434 V CB 0.833 32.707 31.823 0.086 0.000 0.990 434 V HN 1.341 nan 8.190 nan 0.000 0.453 435 T N 1.438 116.041 114.554 0.083 0.000 2.936 435 T HA 0.417 4.743 4.350 -0.040 0.000 0.282 435 T C 0.331 175.116 174.700 0.143 0.000 1.003 435 T CA -0.653 61.509 62.100 0.104 0.000 1.005 435 T CB 0.879 69.785 68.868 0.064 0.000 1.097 435 T HN 0.587 nan 8.240 nan 0.000 0.532 436 N N 0.502 119.293 118.700 0.151 0.000 2.714 436 N HA -0.144 4.572 4.740 -0.040 0.000 0.253 436 N C -1.208 174.506 175.510 0.341 0.000 1.024 436 N CA 0.881 54.036 53.050 0.176 0.000 0.726 436 N CB -1.365 37.196 38.487 0.122 0.000 0.908 436 N HN 0.855 nan 8.380 nan 0.000 0.542 437 W N 1.053 122.369 121.300 0.026 0.000 2.320 437 W HA 0.161 4.797 4.660 -0.040 0.000 0.287 437 W C -0.190 176.351 176.519 0.037 0.000 1.041 437 W CA -0.364 56.998 57.345 0.028 0.000 1.148 437 W CB 0.627 30.110 29.460 0.039 0.000 1.046 437 W HN 0.122 nan 8.180 nan 0.000 0.295 438 T N -0.294 114.168 114.554 -0.153 0.000 2.881 438 T HA 0.121 4.447 4.350 -0.040 0.000 0.278 438 T C 0.602 175.067 174.700 -0.391 0.000 0.982 438 T CA -0.158 61.833 62.100 -0.181 0.000 0.989 438 T CB 1.668 70.480 68.868 -0.093 0.000 1.058 438 T HN 0.373 nan 8.240 nan 0.000 0.529 439 Y N 1.555 121.689 120.300 -0.276 0.000 2.165 439 Y HA -0.161 4.364 4.550 -0.040 0.000 0.286 439 Y C 2.592 178.325 175.900 -0.278 0.000 1.155 439 Y CA 1.902 59.836 58.100 -0.277 0.000 1.164 439 Y CB -0.608 37.756 38.460 -0.161 0.000 0.978 439 Y HN 0.718 nan 8.280 nan 0.000 0.513 440 Q N 0.423 120.035 119.800 -0.313 0.000 2.124 440 Q HA -0.179 4.137 4.340 -0.040 0.000 0.202 440 Q C 2.077 177.839 176.000 -0.397 0.000 0.977 440 Q CA 2.130 57.745 55.803 -0.312 0.000 0.850 440 Q CB -0.256 28.415 28.738 -0.112 0.000 0.901 440 Q HN 0.603 nan 8.270 nan 0.000 0.429 441 E N 0.138 120.080 120.200 -0.430 0.000 2.072 441 E HA -0.177 4.150 4.350 -0.040 0.000 0.191 441 E C 1.845 178.020 176.600 -0.708 0.000 0.985 441 E CA 0.916 57.049 56.400 -0.446 0.000 0.801 441 E CB -0.177 29.317 29.700 -0.343 0.000 0.750 441 E HN 0.206 nan 8.360 nan 0.000 0.452 442 L N 1.677 122.198 121.223 -1.169 0.000 2.012 442 L HA -0.218 4.098 4.340 -0.040 0.000 0.210 442 L C 2.219 178.804 176.870 -0.475 0.000 1.073 442 L CA 1.996 56.281 54.840 -0.925 0.000 0.748 442 L CB -0.407 41.147 42.059 -0.842 0.000 0.891 442 L HN 0.078 nan 8.230 nan 0.000 0.431 443 E N -0.606 119.185 120.200 -0.683 0.000 2.085 443 E HA -0.249 4.077 4.350 -0.040 0.000 0.194 443 E C 2.071 178.574 176.600 -0.161 0.000 0.994 443 E CA 1.234 57.364 56.400 -0.448 0.000 0.801 443 E CB -0.218 29.129 29.700 -0.589 0.000 0.743 443 E HN 0.650 nan 8.360 nan 0.000 0.453 444 A N 0.102 122.816 122.820 -0.177 0.000 1.972 444 A HA -0.145 4.151 4.320 -0.040 0.000 0.219 444 A C 2.323 179.889 177.584 -0.030 0.000 1.169 444 A CA 1.872 53.863 52.037 -0.077 0.000 0.635 444 A CB -0.741 18.215 19.000 -0.074 0.000 0.810 444 A HN 0.322 nan 8.150 nan 0.000 0.446 445 T N -1.355 113.192 114.554 -0.013 0.000 2.777 445 T HA -0.134 4.193 4.350 -0.040 0.000 0.266 445 T C 1.856 176.559 174.700 0.005 0.000 1.040 445 T CA 1.753 63.882 62.100 0.048 0.000 1.141 445 T CB -0.425 68.575 68.868 0.221 0.000 0.868 445 T HN 0.801 nan 8.240 nan 0.000 0.444 446 H N 1.362 120.403 119.070 -0.050 0.000 2.319 446 H HA -0.055 4.477 4.556 -0.041 0.000 0.299 446 H C 2.375 177.699 175.328 -0.007 0.000 1.092 446 H CA 1.795 57.833 56.048 -0.018 0.000 1.302 446 H CB -0.161 29.620 29.762 0.032 0.000 1.373 446 H HN 0.363 nan 8.280 nan 0.000 0.497 447 Q N -0.324 119.471 119.800 -0.008 0.000 2.096 447 Q HA -0.138 4.178 4.340 -0.040 0.000 0.204 447 Q C 2.555 178.510 176.000 -0.076 0.000 0.982 447 Q CA 1.304 57.081 55.803 -0.044 0.000 0.850 447 Q CB -0.151 28.593 28.738 0.011 0.000 0.901 447 Q HN 0.635 nan 8.270 nan 0.000 0.422 448 A N 0.737 123.519 122.820 -0.062 0.000 1.902 448 A HA -0.160 4.137 4.320 -0.040 0.000 0.217 448 A C 2.058 179.602 177.584 -0.067 0.000 1.181 448 A CA 1.054 53.060 52.037 -0.051 0.000 0.623 448 A CB -0.673 18.307 19.000 -0.033 0.000 0.818 448 A HN 0.297 nan 8.150 nan 0.000 0.443 449 L N -0.604 120.533 121.223 -0.143 0.000 2.042 449 L HA -0.201 4.115 4.340 -0.040 0.000 0.210 449 L C 2.823 179.672 176.870 -0.035 0.000 1.076 449 L CA 1.845 56.599 54.840 -0.142 0.000 0.749 449 L CB -0.875 40.895 42.059 -0.481 0.000 0.893 449 L HN 0.368 nan 8.230 nan 0.000 0.432 450 T N -1.034 113.443 114.554 -0.127 0.000 2.684 450 T HA -0.270 4.056 4.350 -0.040 0.000 0.267 450 T C 1.993 176.671 174.700 -0.036 0.000 1.036 450 T CA 1.544 63.600 62.100 -0.073 0.000 1.148 450 T CB -0.253 68.552 68.868 -0.106 0.000 0.863 450 T HN 0.269 nan 8.240 nan 0.000 0.436 451 R N 1.064 121.543 120.500 -0.036 0.000 2.152 451 R HA -0.063 4.253 4.340 -0.040 0.000 0.232 451 R C 1.910 178.199 176.300 -0.020 0.000 1.117 451 R CA 1.314 57.399 56.100 -0.025 0.000 0.981 451 R CB -0.056 30.231 30.300 -0.021 0.000 0.870 451 R HN 0.481 nan 8.270 nan 0.000 0.451 452 E N -1.158 119.046 120.200 0.007 0.000 2.511 452 E HA 0.054 4.380 4.350 -0.040 0.000 0.196 452 E C 0.570 177.117 176.600 -0.089 0.000 1.066 452 E CA 0.454 56.869 56.400 0.025 0.000 0.871 452 E CB 0.485 30.282 29.700 0.161 0.000 0.863 452 E HN 0.608 nan 8.360 nan 0.000 0.520 453 G N 0.624 109.364 108.800 -0.100 0.000 2.130 453 G HA2 -0.266 3.671 3.960 -0.040 0.000 0.216 453 G HA3 -0.266 3.671 3.960 -0.040 0.000 0.216 453 G C -0.479 174.244 174.900 -0.295 0.000 0.999 453 G CA -0.287 44.691 45.100 -0.202 0.000 0.686 453 G HN 0.185 nan 8.290 nan 0.000 0.515 454 Y N -1.133 119.152 120.300 -0.025 0.000 2.457 454 Y HA 0.671 5.196 4.550 -0.043 0.000 0.333 454 Y C 0.504 176.461 175.900 0.094 0.000 1.119 454 Y CA -1.058 57.062 58.100 0.033 0.000 1.143 454 Y CB 2.271 40.751 38.460 0.034 0.000 1.230 454 Y HN 0.112 nan 8.280 nan 0.000 0.469 455 V N 3.205 123.294 119.914 0.292 0.000 2.638 455 V HA 0.217 4.314 4.120 -0.040 0.000 0.306 455 V C -0.802 175.341 176.094 0.081 0.000 1.052 455 V CA -1.235 61.160 62.300 0.159 0.000 0.885 455 V CB 1.693 33.488 31.823 -0.046 0.000 0.999 455 V HN 0.599 nan 8.190 nan 0.000 0.424 456 F N 5.437 125.263 119.950 -0.206 0.000 2.538 456 F HA 0.350 4.859 4.527 -0.031 0.000 0.371 456 F C 0.994 176.564 175.800 -0.383 0.000 1.087 456 F CA 0.486 58.097 58.000 -0.649 0.000 1.250 456 F CB 1.329 40.003 39.000 -0.544 0.000 1.110 456 F HN 0.348 nan 8.300 nan 0.000 0.570 457 V N 2.546 121.816 119.914 -1.074 0.000 3.548 457 V HA 0.740 4.836 4.120 -0.040 0.000 0.279 457 V C 0.531 176.130 176.094 -0.826 0.000 1.446 457 V CA 0.509 62.361 62.300 -0.747 0.000 1.023 457 V CB -0.185 31.389 31.823 -0.416 0.000 0.820 457 V HN 1.257 nan 8.190 nan 0.000 0.438 458 G N -0.967 106.914 108.800 -1.532 0.000 2.336 458 G HA2 0.364 4.301 3.960 -0.040 0.000 0.300 458 G HA3 0.364 4.301 3.960 -0.040 0.000 0.300 458 G C -1.922 172.704 174.900 -0.458 0.000 1.375 458 G CA -0.759 43.854 45.100 -0.812 0.000 0.885 458 G HN 0.106 nan 8.290 nan 0.000 0.599 459 Y N 0.054 120.423 120.300 0.114 0.000 2.320 459 Y HA 0.631 5.156 4.550 -0.042 0.000 0.324 459 Y C 0.562 176.595 175.900 0.223 0.000 1.190 459 Y CA 0.061 58.304 58.100 0.239 0.000 1.215 459 Y CB 1.758 40.373 38.460 0.259 0.000 1.221 459 Y HN 0.743 nan 8.280 nan 0.000 0.486 460 H N 0.989 120.246 119.070 0.313 0.000 2.727 460 H HA 0.570 5.099 4.556 -0.046 0.000 0.330 460 H C -0.326 175.138 175.328 0.228 0.000 0.986 460 H CA -0.682 55.499 56.048 0.221 0.000 1.251 460 H CB 0.922 30.779 29.762 0.158 0.000 1.493 460 H HN 0.841 nan 8.280 nan 0.000 0.515 461 G N 3.077 111.812 108.800 -0.108 0.000 2.348 461 G HA2 0.488 4.425 3.960 -0.040 0.000 0.312 461 G HA3 0.488 4.425 3.960 -0.040 0.000 0.312 461 G C -0.734 174.077 174.900 -0.148 0.000 1.126 461 G CA -0.152 44.933 45.100 -0.025 0.000 0.865 461 G HN 0.684 nan 8.290 nan 0.000 0.474 462 T N -0.372 114.195 114.554 0.022 0.000 2.665 462 T HA 0.426 4.752 4.350 -0.040 0.000 0.303 462 T C -0.337 174.416 174.700 0.089 0.000 1.334 462 T CA -0.646 61.490 62.100 0.059 0.000 1.011 462 T CB 0.897 69.861 68.868 0.160 0.000 1.573 462 T HN 0.854 nan 8.240 nan 0.000 0.492 463 N N 0.515 119.265 118.700 0.082 0.000 2.424 463 N HA 0.178 4.895 4.740 -0.040 0.000 0.257 463 N C 1.362 176.912 175.510 0.067 0.000 1.250 463 N CA 0.232 53.329 53.050 0.078 0.000 0.946 463 N CB 0.175 38.681 38.487 0.032 0.000 1.175 463 N HN 0.828 nan 8.380 nan 0.000 0.477 464 H N -0.656 118.445 119.070 0.052 0.000 2.457 464 H HA -0.033 4.501 4.556 -0.038 0.000 0.294 464 H C 1.057 176.410 175.328 0.040 0.000 1.064 464 H CA 1.187 57.263 56.048 0.046 0.000 1.330 464 H CB -0.457 29.325 29.762 0.034 0.000 1.395 464 H HN 0.334 nan 8.280 nan 0.000 0.541 465 V N 1.789 121.417 119.914 -0.477 0.000 2.302 465 V HA -0.107 3.989 4.120 -0.040 0.000 0.243 465 V C 3.214 179.252 176.094 -0.093 0.000 1.036 465 V CA 1.544 63.674 62.300 -0.282 0.000 1.020 465 V CB -1.103 30.525 31.823 -0.325 0.000 0.657 465 V HN 0.608 nan 8.190 nan 0.000 0.453 466 A N 0.165 122.951 122.820 -0.057 0.000 1.978 466 A HA -0.132 4.164 4.320 -0.040 0.000 0.220 466 A C 2.394 180.013 177.584 0.059 0.000 1.170 466 A CA 2.116 54.166 52.037 0.021 0.000 0.636 466 A CB -0.752 18.288 19.000 0.066 0.000 0.810 466 A HN 0.574 nan 8.150 nan 0.000 0.448 467 A N -0.880 121.983 122.820 0.072 0.000 1.902 467 A HA -0.207 4.089 4.320 -0.040 0.000 0.217 467 A C 2.152 179.771 177.584 0.058 0.000 1.181 467 A CA 2.121 54.218 52.037 0.101 0.000 0.623 467 A CB -0.519 18.553 19.000 0.121 0.000 0.818 467 A HN 0.542 nan 8.150 nan 0.000 0.443 468 Q N -0.312 119.510 119.800 0.036 0.000 2.084 468 Q HA -0.116 4.201 4.340 -0.040 0.000 0.202 468 Q C 2.006 178.009 176.000 0.006 0.000 0.978 468 Q CA 2.523 58.334 55.803 0.015 0.000 0.844 468 Q CB -0.888 27.859 28.738 0.014 0.000 0.898 468 Q HN 0.585 nan 8.270 nan 0.000 0.426 469 T N 0.617 115.175 114.554 0.007 0.000 2.684 469 T HA -0.126 4.200 4.350 -0.040 0.000 0.267 469 T C 1.738 176.442 174.700 0.008 0.000 1.036 469 T CA 1.566 63.667 62.100 0.002 0.000 1.148 469 T CB -0.269 68.599 68.868 -0.000 0.000 0.863 469 T HN 0.274 nan 8.240 nan 0.000 0.436 470 I N 0.650 121.234 120.570 0.024 0.000 2.252 470 I HA -0.132 4.014 4.170 -0.040 0.000 0.245 470 I C 2.454 178.579 176.117 0.014 0.000 1.102 470 I CA 0.818 62.132 61.300 0.024 0.000 1.385 470 I CB -0.363 37.652 38.000 0.024 0.000 1.064 470 I HN 0.082 nan 8.210 nan 0.000 0.414 471 V N 1.288 121.209 119.914 0.010 0.000 2.407 471 V HA -0.270 3.826 4.120 -0.040 0.000 0.248 471 V C 2.150 178.229 176.094 -0.025 0.000 1.055 471 V CA 1.829 64.121 62.300 -0.012 0.000 1.049 471 V CB -0.845 30.960 31.823 -0.030 0.000 0.662 471 V HN 0.454 nan 8.190 nan 0.000 0.455 472 N N 0.049 118.737 118.700 -0.018 0.000 2.058 472 N HA -0.077 4.639 4.740 -0.040 0.000 0.191 472 N C 1.111 176.611 175.510 -0.017 0.000 1.037 472 N CA 1.170 54.208 53.050 -0.021 0.000 0.848 472 N CB -0.067 38.410 38.487 -0.017 0.000 1.021 472 N HN 0.485 nan 8.380 nan 0.000 0.422 473 R N -0.520 119.974 120.500 -0.009 0.000 2.764 473 R HA 0.257 4.574 4.340 -0.040 0.000 0.250 473 R C -1.711 174.593 176.300 0.008 0.000 1.122 473 R CA -0.384 55.713 56.100 -0.004 0.000 1.022 473 R CB 0.601 30.894 30.300 -0.011 0.000 1.266 473 R HN -0.071 nan 8.270 nan 0.000 0.454 474 I N 3.705 124.293 120.570 0.029 0.000 2.471 474 I HA 0.443 4.589 4.170 -0.040 0.000 0.286 474 I C 0.165 176.319 176.117 0.063 0.000 1.079 474 I CA 0.186 61.534 61.300 0.080 0.000 1.398 474 I CB 1.419 39.491 38.000 0.120 0.000 1.403 474 I HN 0.701 nan 8.210 nan 0.000 0.530 475 A N 7.818 130.643 122.820 0.009 0.000 2.549 475 A HA 0.814 5.110 4.320 -0.040 0.000 0.297 475 A C -2.550 174.724 177.584 -0.516 0.000 1.061 475 A CA -1.259 50.686 52.037 -0.153 0.000 0.690 475 A CB 1.001 19.918 19.000 -0.138 0.000 1.287 475 A HN 0.458 nan 8.150 nan 0.000 0.402 488 K N -0.191 120.221 120.400 0.020 0.000 2.152 488 K HA -0.094 4.202 4.320 -0.040 0.000 0.206 488 K C 0.522 176.922 176.600 -0.334 0.000 1.048 488 K CA 1.729 57.906 56.287 -0.184 0.000 0.933 488 K CB -0.119 32.217 32.500 -0.274 0.000 0.721 488 K HN 0.252 nan 8.250 nan 0.000 0.447 489 W N 1.008 122.366 121.300 0.096 0.000 3.239 489 W HA 0.209 4.881 4.660 0.020 0.000 0.368 489 W C 0.727 177.366 176.519 0.200 0.000 1.154 489 W CA -0.719 56.705 57.345 0.130 0.000 1.860 489 W CB 0.254 29.802 29.460 0.148 0.000 1.094 489 W HN -0.028 nan 8.180 nan 0.000 0.643 490 G N 1.043 110.025 108.800 0.304 0.000 2.432 490 G HA2 0.453 4.389 3.960 -0.040 0.000 0.239 490 G HA3 0.453 4.389 3.960 -0.040 0.000 0.239 490 G C 0.230 175.202 174.900 0.120 0.000 1.291 490 G CA 0.719 46.027 45.100 0.347 0.000 0.863 490 G HN 0.270 nan 8.290 nan 0.000 0.560 491 G N -0.231 108.507 108.800 -0.102 0.000 2.341 491 G HA2 0.443 4.379 3.960 -0.040 0.000 0.293 491 G HA3 0.443 4.379 3.960 -0.040 0.000 0.293 491 G C -1.749 172.646 174.900 -0.842 0.000 1.298 491 G CA -0.745 43.774 45.100 -0.968 0.000 0.868 491 G HN 1.176 nan 8.290 nan 0.000 0.540 492 L N 0.604 121.254 121.223 -0.954 0.000 2.264 492 L HA 0.767 5.083 4.340 -0.040 0.000 0.289 492 L C -1.111 175.679 176.870 -0.133 0.000 1.044 492 L CA -1.048 53.524 54.840 -0.446 0.000 0.807 492 L CB 0.357 42.133 42.059 -0.472 0.000 1.192 492 L HN 0.470 nan 8.230 nan 0.000 0.425 493 Y N 4.705 124.988 120.300 -0.028 0.000 2.320 493 Y HA 0.581 5.091 4.550 -0.066 0.000 0.334 493 Y C 0.350 176.339 175.900 0.147 0.000 1.055 493 Y CA -0.315 57.800 58.100 0.026 0.000 1.143 493 Y CB 1.570 40.008 38.460 -0.036 0.000 1.193 493 Y HN 0.522 nan 8.280 nan 0.000 0.477 494 V N -0.130 119.893 119.914 0.182 0.000 3.160 494 V HA 1.059 5.155 4.120 -0.040 0.000 0.310 494 V C -1.075 175.122 176.094 0.172 0.000 1.181 494 V CA -1.268 61.147 62.300 0.191 0.000 1.047 494 V CB 1.782 33.667 31.823 0.103 0.000 1.068 494 V HN 0.882 nan 8.190 nan 0.000 0.441 495 A N 0.500 123.444 122.820 0.207 0.000 2.486 495 A HA 0.724 5.020 4.320 -0.040 0.000 0.300 495 A C 0.476 178.228 177.584 0.280 0.000 1.048 495 A CA 0.093 52.269 52.037 0.232 0.000 0.696 495 A CB 1.647 20.804 19.000 0.261 0.000 1.278 495 A HN 1.829 nan 8.150 nan 0.000 0.405 496 T N -1.223 113.494 114.554 0.271 0.000 3.023 496 T HA 0.008 4.334 4.350 -0.040 0.000 0.266 496 T C 0.666 175.617 174.700 0.418 0.000 1.093 496 T CA 1.578 63.876 62.100 0.329 0.000 1.129 496 T CB -0.420 68.622 68.868 0.290 0.000 0.899 496 T HN 0.726 nan 8.240 nan 0.000 0.491 497 H N 1.037 120.255 119.070 0.248 0.000 2.705 497 H HA 0.702 5.233 4.556 -0.042 0.000 0.291 497 H C 1.221 176.658 175.328 0.183 0.000 1.085 497 H CA -0.422 55.742 56.048 0.192 0.000 1.357 497 H CB 0.874 30.712 29.762 0.126 0.000 1.419 497 H HN 0.125 nan 8.280 nan 0.000 0.462 498 A N 4.110 126.828 122.820 -0.170 0.000 1.940 498 A HA -0.239 4.057 4.320 -0.040 0.000 0.219 498 A C 2.192 179.625 177.584 -0.252 0.000 1.176 498 A CA 1.832 53.687 52.037 -0.304 0.000 0.631 498 A CB -0.435 18.220 19.000 -0.575 0.000 0.814 498 A HN 0.801 nan 8.150 nan 0.000 0.446 499 E N 0.177 120.136 120.200 -0.401 0.000 2.130 499 E HA -0.146 4.180 4.350 -0.040 0.000 0.196 499 E C 1.715 178.324 176.600 0.016 0.000 0.998 499 E CA 1.705 57.995 56.400 -0.184 0.000 0.806 499 E CB -0.533 29.054 29.700 -0.187 0.000 0.738 499 E HN 0.287 nan 8.360 nan 0.000 0.459 500 V N 0.801 120.770 119.914 0.092 0.000 2.295 500 V HA -0.281 3.815 4.120 -0.040 0.000 0.246 500 V C 2.431 178.660 176.094 0.226 0.000 1.049 500 V CA 1.991 64.399 62.300 0.180 0.000 1.024 500 V CB -1.098 30.875 31.823 0.250 0.000 0.648 500 V HN 0.486 nan 8.190 nan 0.000 0.447 501 A N -1.041 121.913 122.820 0.222 0.000 1.933 501 A HA -0.279 4.017 4.320 -0.040 0.000 0.218 501 A C 2.252 179.942 177.584 0.178 0.000 1.175 501 A CA 1.821 54.007 52.037 0.248 0.000 0.628 501 A CB -0.909 18.238 19.000 0.245 0.000 0.814 501 A HN 0.702 nan 8.150 nan 0.000 0.444 502 H N -0.000 119.068 119.070 -0.003 0.000 2.421 502 H HA -0.120 4.412 4.556 -0.040 0.000 0.298 502 H C 2.167 177.454 175.328 -0.068 0.000 1.087 502 H CA 1.524 57.547 56.048 -0.042 0.000 1.330 502 H CB -0.338 29.369 29.762 -0.092 0.000 1.388 502 H HN 0.430 nan 8.280 nan 0.000 0.526 503 G N -0.742 108.008 108.800 -0.083 0.000 2.479 503 G HA2 -0.257 3.679 3.960 -0.040 0.000 0.220 503 G HA3 -0.257 3.679 3.960 -0.040 0.000 0.220 503 G C 0.798 175.417 174.900 -0.468 0.000 1.115 503 G CA 0.643 45.557 45.100 -0.310 0.000 0.757 503 G HN 0.452 nan 8.290 nan 0.000 0.560 504 Y N -0.069 120.176 120.300 -0.093 0.000 2.458 504 Y HA 0.515 5.051 4.550 -0.024 0.000 0.256 504 Y C 1.900 177.731 175.900 -0.115 0.000 1.159 504 Y CA -0.517 57.522 58.100 -0.103 0.000 1.261 504 Y CB 0.403 38.793 38.460 -0.117 0.000 1.119 504 Y HN 0.166 nan 8.280 nan 0.000 0.524 505 A N 2.382 125.171 122.820 -0.052 0.000 3.077 505 A HA 0.493 4.789 4.320 -0.040 0.000 0.255 505 A C 0.325 177.871 177.584 -0.063 0.000 1.728 505 A CA -0.230 51.773 52.037 -0.057 0.000 1.383 505 A CB -1.132 17.808 19.000 -0.100 0.000 1.097 505 A HN 0.464 nan 8.150 nan 0.000 0.634 506 R N -0.334 120.168 120.500 0.004 0.000 2.687 506 R HA 0.486 4.802 4.340 -0.040 0.000 0.265 506 R C -1.397 174.957 176.300 0.089 0.000 1.048 506 R CA -1.009 55.113 56.100 0.036 0.000 0.884 506 R CB 0.545 30.838 30.300 -0.012 0.000 1.258 506 R HN 0.103 nan 8.270 nan 0.000 0.469 507 I N 2.139 122.790 120.570 0.135 0.000 2.710 507 I HA -0.027 4.119 4.170 -0.040 0.000 0.286 507 I C 0.871 177.128 176.117 0.233 0.000 1.181 507 I CA 0.422 61.816 61.300 0.158 0.000 1.430 507 I CB 0.688 38.778 38.000 0.151 0.000 1.367 507 I HN 0.691 nan 8.210 nan 0.000 0.577 508 K N 4.487 125.004 120.400 0.195 0.000 2.380 508 K HA 0.264 4.561 4.320 -0.040 0.000 0.198 508 K C -0.330 176.432 176.600 0.270 0.000 1.070 508 K CA 0.187 56.589 56.287 0.193 0.000 1.040 508 K CB 0.554 33.121 32.500 0.111 0.000 0.903 508 K HN 0.570 nan 8.250 nan 0.000 0.549 509 E N 0.064 120.406 120.200 0.236 0.000 2.343 509 E HA 0.301 4.627 4.350 -0.040 0.000 0.278 509 E C -0.925 175.671 176.600 -0.006 0.000 0.910 509 E CA -0.863 55.640 56.400 0.171 0.000 0.757 509 E CB 2.125 31.878 29.700 0.089 0.000 1.218 509 E HN 0.147 nan 8.360 nan 0.000 0.435 510 G N -0.102 108.631 108.800 -0.111 0.000 2.448 510 G HA2 0.327 4.263 3.960 -0.040 0.000 0.285 510 G HA3 0.327 4.263 3.960 -0.040 0.000 0.285 510 G C 0.623 175.466 174.900 -0.095 0.000 1.176 510 G CA -0.260 44.703 45.100 -0.229 0.000 0.852 510 G HN 0.523 nan 8.290 nan 0.000 0.530 511 T N -1.205 113.294 114.554 -0.091 0.000 3.044 511 T HA 0.372 4.698 4.350 -0.040 0.000 0.260 511 T C 1.188 175.854 174.700 -0.057 0.000 1.019 511 T CA 0.395 62.460 62.100 -0.057 0.000 0.921 511 T CB 0.382 69.223 68.868 -0.045 0.000 1.053 511 T HN 0.690 nan 8.240 nan 0.000 0.533 512 G N 0.900 109.664 108.800 -0.061 0.000 2.516 512 G HA2 0.425 4.361 3.960 -0.040 0.000 0.276 512 G HA3 0.425 4.361 3.960 -0.040 0.000 0.276 512 G C -0.517 174.353 174.900 -0.049 0.000 1.390 512 G CA -0.888 44.184 45.100 -0.047 0.000 1.050 512 G HN 0.514 nan 8.290 nan 0.000 0.519 513 E N -0.613 119.565 120.200 -0.037 0.000 2.465 513 E HA 0.079 4.405 4.350 -0.040 0.000 0.260 513 E C -0.682 175.926 176.600 0.014 0.000 0.980 513 E CA 0.325 56.666 56.400 -0.098 0.000 0.927 513 E CB 0.127 29.831 29.700 0.006 0.000 0.934 513 E HN 0.414 nan 8.360 nan 0.000 0.459 514 Y N 1.170 121.469 120.300 -0.000 0.000 4.079 514 Y HA -0.292 4.235 4.550 -0.040 0.000 0.223 514 Y C 1.234 177.141 175.900 0.011 0.000 1.155 514 Y CA 0.876 58.980 58.100 0.006 0.000 1.805 514 Y CB -2.092 36.374 38.460 0.009 0.000 1.571 514 Y HN 0.948 nan 8.280 nan 0.000 0.654 515 G N -0.961 107.878 108.800 0.065 0.000 2.162 515 G HA2 -0.335 3.601 3.960 -0.040 0.000 0.260 515 G HA3 -0.335 3.601 3.960 -0.040 0.000 0.260 515 G C 0.225 175.148 174.900 0.039 0.000 0.976 515 G CA 0.051 45.182 45.100 0.051 0.000 0.655 515 G HN 0.494 nan 8.290 nan 0.000 0.533 516 L N 2.268 123.519 121.223 0.047 0.000 2.456 516 L HA 0.311 4.627 4.340 -0.040 0.000 0.272 516 L C -1.165 175.644 176.870 -0.102 0.000 1.189 516 L CA -1.616 53.231 54.840 0.011 0.000 0.846 516 L CB 0.432 42.520 42.059 0.048 0.000 1.111 516 L HN 0.018 nan 8.230 nan 0.000 0.475 517 P HA 0.075 nan 4.420 nan 0.000 0.275 517 P C -0.375 176.836 177.300 -0.149 0.000 1.227 517 P CA -0.444 62.461 63.100 -0.326 0.000 0.781 517 P CB 0.729 32.079 31.700 -0.583 0.000 0.906 518 T N -0.062 114.422 114.554 -0.116 0.000 2.701 518 T HA 0.096 4.422 4.350 -0.040 0.000 0.303 518 T C 1.440 176.108 174.700 -0.052 0.000 1.030 518 T CA -0.354 61.709 62.100 -0.062 0.000 1.010 518 T CB 0.672 69.513 68.868 -0.045 0.000 1.007 518 T HN 0.404 nan 8.240 nan 0.000 0.532 519 R N 0.323 120.807 120.500 -0.027 0.000 2.091 519 R HA -0.094 4.223 4.340 -0.040 0.000 0.238 519 R C 2.618 178.907 176.300 -0.018 0.000 1.136 519 R CA 1.493 57.583 56.100 -0.017 0.000 0.959 519 R CB -1.071 29.224 30.300 -0.008 0.000 0.856 519 R HN 0.837 nan 8.270 nan 0.000 0.437 520 A N 0.919 123.728 122.820 -0.017 0.000 1.908 520 A HA -0.208 4.088 4.320 -0.040 0.000 0.218 520 A C 1.889 179.466 177.584 -0.010 0.000 1.181 520 A CA 1.774 53.803 52.037 -0.013 0.000 0.627 520 A CB -0.422 18.577 19.000 -0.002 0.000 0.818 520 A HN 0.526 nan 8.150 nan 0.000 0.445 521 E N -0.654 119.529 120.200 -0.028 0.000 2.106 521 E HA -0.144 4.183 4.350 -0.040 0.000 0.192 521 E C 2.343 178.920 176.600 -0.038 0.000 0.984 521 E CA 0.925 57.297 56.400 -0.046 0.000 0.806 521 E CB -0.135 29.480 29.700 -0.141 0.000 0.750 521 E HN 0.536 nan 8.360 nan 0.000 0.458 522 R N 0.688 121.164 120.500 -0.039 0.000 2.075 522 R HA -0.110 4.206 4.340 -0.040 0.000 0.232 522 R C 1.285 177.614 176.300 0.049 0.000 1.126 522 R CA 1.325 57.442 56.100 0.030 0.000 0.963 522 R CB -0.060 30.256 30.300 0.027 0.000 0.858 522 R HN 0.124 nan 8.270 nan 0.000 0.435 523 D N 0.148 120.559 120.400 0.019 0.000 2.348 523 D HA 0.107 4.723 4.640 -0.040 0.000 0.211 523 D C 0.343 176.643 176.300 0.001 0.000 0.998 523 D CA 0.206 54.213 54.000 0.013 0.000 0.873 523 D CB 0.094 40.894 40.800 0.000 0.000 0.925 523 D HN 0.166 nan 8.370 nan 0.000 0.524 524 A N 0.959 123.777 122.820 -0.003 0.000 2.429 524 A HA 0.347 4.644 4.320 -0.040 0.000 0.242 524 A C 0.534 178.124 177.584 0.010 0.000 1.088 524 A CA 0.087 52.103 52.037 -0.034 0.000 0.784 524 A CB 0.506 19.501 19.000 -0.008 0.000 1.038 524 A HN -0.093 nan 8.150 nan 0.000 0.501 525 R N -0.064 120.433 120.500 -0.004 0.000 2.686 525 R HA 0.502 4.818 4.340 -0.040 0.000 0.286 525 R C 0.508 176.852 176.300 0.073 0.000 0.969 525 R CA -0.008 56.113 56.100 0.035 0.000 0.898 525 R CB 1.519 31.837 30.300 0.031 0.000 1.183 525 R HN 0.937 nan 8.270 nan 0.000 0.456 526 G N 0.342 109.186 108.800 0.074 0.000 2.553 526 G HA2 0.389 4.325 3.960 -0.040 0.000 0.278 526 G HA3 0.389 4.325 3.960 -0.040 0.000 0.278 526 G C -0.776 174.182 174.900 0.096 0.000 1.349 526 G CA -0.276 44.882 45.100 0.097 0.000 1.037 526 G HN 0.255 nan 8.290 nan 0.000 0.508 527 V N 0.696 120.676 119.914 0.111 0.000 2.638 527 V HA 0.352 4.449 4.120 -0.040 0.000 0.306 527 V C -0.295 175.891 176.094 0.154 0.000 1.052 527 V CA -0.758 61.622 62.300 0.134 0.000 0.885 527 V CB 1.908 33.817 31.823 0.143 0.000 0.999 527 V HN 0.592 nan 8.190 nan 0.000 0.424 528 M N 5.551 125.261 119.600 0.183 0.000 2.084 528 M HA 0.503 4.959 4.480 -0.040 0.000 0.351 528 M C -0.695 175.799 176.300 0.324 0.000 1.240 528 M CA 0.036 55.480 55.300 0.241 0.000 1.083 528 M CB 0.787 33.512 32.600 0.207 0.000 1.593 528 M HN 0.438 nan 8.290 nan 0.000 0.463 529 L N 3.535 124.979 121.223 0.368 0.000 2.344 529 L HA 0.568 4.884 4.340 -0.040 0.000 0.272 529 L C 0.259 177.396 176.870 0.445 0.000 1.035 529 L CA -0.876 54.184 54.840 0.367 0.000 0.807 529 L CB 1.502 43.745 42.059 0.307 0.000 1.237 529 L HN 0.590 nan 8.230 nan 0.000 0.442 530 R N 1.157 121.898 120.500 0.403 0.000 2.338 530 R HA 0.582 4.898 4.340 -0.040 0.000 0.317 530 R C -1.208 175.294 176.300 0.336 0.000 0.968 530 R CA -0.643 55.692 56.100 0.392 0.000 0.849 530 R CB 1.959 32.551 30.300 0.486 0.000 1.128 530 R HN 0.270 nan 8.270 nan 0.000 0.448 531 V N 4.161 124.113 119.914 0.064 0.000 2.483 531 V HA 0.428 4.524 4.120 -0.040 0.000 0.295 531 V C -0.845 175.152 176.094 -0.162 0.000 1.035 531 V CA -0.706 61.616 62.300 0.036 0.000 0.896 531 V CB 1.177 32.988 31.823 -0.020 0.000 0.986 531 V HN 0.624 nan 8.190 nan 0.000 0.447 532 Y N 4.359 124.650 120.300 -0.014 0.000 2.462 532 Y HA 0.730 5.257 4.550 -0.039 0.000 0.346 532 Y C 0.181 176.119 175.900 0.064 0.000 0.976 532 Y CA -0.917 57.193 58.100 0.016 0.000 1.044 532 Y CB 2.109 40.587 38.460 0.030 0.000 1.230 532 Y HN 0.642 nan 8.280 nan 0.000 0.455 533 I N -0.066 120.626 120.570 0.202 0.000 2.797 533 I HA 0.753 4.899 4.170 -0.040 0.000 0.307 533 I C -3.018 173.220 176.117 0.202 0.000 1.033 533 I CA -3.179 58.233 61.300 0.187 0.000 1.071 533 I CB 2.295 40.280 38.000 -0.025 0.000 1.255 533 I HN 0.236 nan 8.210 nan 0.000 0.445 534 P HA 0.133 nan 4.420 nan 0.000 0.268 534 P C 0.149 177.361 177.300 -0.146 0.000 1.205 534 P CA -0.162 62.825 63.100 -0.187 0.000 0.771 534 P CB 0.695 32.280 31.700 -0.190 0.000 0.858 535 R N 3.529 123.925 120.500 -0.173 0.000 2.105 535 R HA -0.210 4.106 4.340 -0.040 0.000 0.239 535 R C 1.794 178.014 176.300 -0.134 0.000 1.135 535 R CA 2.025 58.040 56.100 -0.141 0.000 0.967 535 R CB -0.820 29.406 30.300 -0.123 0.000 0.861 535 R HN 0.540 nan 8.270 nan 0.000 0.442 536 A N -0.177 122.568 122.820 -0.125 0.000 2.070 536 A HA -0.078 4.218 4.320 -0.040 0.000 0.220 536 A C 2.018 179.547 177.584 -0.091 0.000 1.159 536 A CA 1.596 53.572 52.037 -0.101 0.000 0.656 536 A CB -0.266 18.677 19.000 -0.095 0.000 0.800 536 A HN 0.412 nan 8.150 nan 0.000 0.453 537 S N -0.105 115.540 115.700 -0.092 0.000 2.474 537 S HA -0.015 4.431 4.470 -0.040 0.000 0.235 537 S C 1.531 176.087 174.600 -0.074 0.000 0.997 537 S CA 0.773 58.939 58.200 -0.056 0.000 0.949 537 S CB -0.399 62.792 63.200 -0.015 0.000 0.766 537 S HN 0.573 nan 8.310 nan 0.000 0.517 538 L N 1.348 122.482 121.223 -0.148 0.000 2.261 538 L HA -0.134 4.182 4.340 -0.040 0.000 0.216 538 L C 2.541 179.340 176.870 -0.118 0.000 1.114 538 L CA 1.058 55.798 54.840 -0.168 0.000 0.777 538 L CB -0.461 41.470 42.059 -0.213 0.000 0.910 538 L HN 0.390 nan 8.230 nan 0.000 0.440 539 E N 0.985 121.119 120.200 -0.110 0.000 2.160 539 E HA -0.199 4.127 4.350 -0.040 0.000 0.195 539 E C 1.234 177.693 176.600 -0.236 0.000 0.991 539 E CA 0.995 57.324 56.400 -0.119 0.000 0.810 539 E CB 0.229 29.890 29.700 -0.066 0.000 0.742 539 E HN 0.453 nan 8.360 nan 0.000 0.466 540 R N -0.445 119.905 120.500 -0.249 0.000 2.767 540 R HA 0.169 4.485 4.340 -0.040 0.000 0.377 540 R C -0.937 175.004 176.300 -0.598 0.000 1.151 540 R CA -0.340 55.489 56.100 -0.452 0.000 1.046 540 R CB 0.266 30.541 30.300 -0.041 0.000 1.404 540 R HN -0.012 nan 8.270 nan 0.000 0.580 541 F N 1.295 120.785 119.950 -0.767 0.000 2.359 541 F HA 0.359 4.872 4.527 -0.022 0.000 0.370 541 F C -0.829 174.694 175.800 -0.462 0.000 1.077 541 F CA -1.069 56.662 58.000 -0.448 0.000 1.136 541 F CB 0.427 39.277 39.000 -0.248 0.000 1.387 541 F HN -0.041 nan 8.300 nan 0.000 0.468 542 Y N 3.345 123.344 120.300 -0.501 0.000 2.403 542 Y HA 0.666 5.186 4.550 -0.051 0.000 0.323 542 Y C 0.225 175.712 175.900 -0.688 0.000 1.226 542 Y CA -0.883 56.792 58.100 -0.709 0.000 1.235 542 Y CB 1.243 38.785 38.460 -1.531 0.000 1.248 542 Y HN 0.389 nan 8.280 nan 0.000 0.489 543 R N 0.125 120.473 120.500 -0.253 0.000 2.698 543 R HA 0.597 4.913 4.340 -0.040 0.000 0.275 543 R C -1.484 174.887 176.300 0.119 0.000 1.001 543 R CA -0.523 55.469 56.100 -0.179 0.000 0.896 543 R CB 2.113 32.150 30.300 -0.437 0.000 1.218 543 R HN 0.787 nan 8.270 nan 0.000 0.462 544 T N 0.858 115.551 114.554 0.231 0.000 2.907 544 T HA 0.296 4.622 4.350 -0.040 0.000 0.292 544 T C 0.079 174.809 174.700 0.050 0.000 1.043 544 T CA -0.702 61.518 62.100 0.201 0.000 1.003 544 T CB 1.437 70.491 68.868 0.309 0.000 1.084 544 T HN 0.648 nan 8.240 nan 0.000 0.483 545 N N 1.200 119.900 118.700 -0.001 0.000 2.457 545 N HA 0.088 4.804 4.740 -0.040 0.000 0.180 545 N C 0.349 175.843 175.510 -0.027 0.000 1.050 545 N CA 0.419 53.456 53.050 -0.021 0.000 0.906 545 N CB 0.032 38.503 38.487 -0.027 0.000 0.968 545 N HN 0.541 nan 8.380 nan 0.000 0.445 546 T N 2.961 117.493 114.554 -0.037 0.000 2.870 546 T HA 0.179 4.505 4.350 -0.040 0.000 0.300 546 T C -2.478 172.212 174.700 -0.016 0.000 0.989 546 T CA -1.059 61.018 62.100 -0.039 0.000 1.139 546 T CB 1.123 69.952 68.868 -0.066 0.000 0.920 546 T HN -0.023 nan 8.240 nan 0.000 0.537 547 P HA 0.047 nan 4.420 nan 0.000 0.261 547 P C 0.995 178.276 177.300 -0.032 0.000 1.173 547 P CA 0.091 63.174 63.100 -0.028 0.000 0.760 547 P CB 0.384 32.062 31.700 -0.037 0.000 0.783 548 L N 3.195 124.393 121.223 -0.042 0.000 2.079 548 L HA -0.228 4.088 4.340 -0.040 0.000 0.210 548 L C 2.269 179.064 176.870 -0.125 0.000 1.081 548 L CA 1.794 56.612 54.840 -0.037 0.000 0.752 548 L CB -0.786 41.238 42.059 -0.058 0.000 0.896 548 L HN 0.538 nan 8.230 nan 0.000 0.433 549 E N 0.051 120.105 120.200 -0.244 0.000 2.333 549 E HA -0.228 4.098 4.350 -0.040 0.000 0.198 549 E C 0.931 177.495 176.600 -0.060 0.000 1.007 549 E CA 1.502 57.740 56.400 -0.271 0.000 0.845 549 E CB -0.404 29.145 29.700 -0.250 0.000 0.766 549 E HN 0.656 nan 8.360 nan 0.000 0.507 550 N N 0.005 118.692 118.700 -0.022 0.000 2.203 550 N HA 0.223 4.939 4.740 -0.040 0.000 0.207 550 N C 0.547 176.077 175.510 0.032 0.000 1.130 550 N CA 0.268 53.323 53.050 0.009 0.000 0.861 550 N CB 1.007 39.486 38.487 -0.013 0.000 1.005 550 N HN 0.181 nan 8.380 nan 0.000 0.507 551 A N 0.272 123.133 122.820 0.068 0.000 2.503 551 A HA 0.095 4.391 4.320 -0.040 0.000 0.263 551 A C 1.602 179.203 177.584 0.030 0.000 1.258 551 A CA -0.287 51.779 52.037 0.049 0.000 0.936 551 A CB -0.002 19.013 19.000 0.024 0.000 1.070 551 A HN 0.253 nan 8.150 nan 0.000 0.522 552 E N 0.908 121.163 120.200 0.092 0.000 2.070 552 E HA -0.255 4.071 4.350 -0.040 0.000 0.197 552 E C 1.571 178.112 176.600 -0.098 0.000 1.004 552 E CA 1.765 58.160 56.400 -0.009 0.000 0.805 552 E CB -0.094 29.639 29.700 0.056 0.000 0.744 552 E HN 0.729 nan 8.360 nan 0.000 0.451 553 E N -0.837 119.339 120.200 -0.039 0.000 2.077 553 E HA -0.245 4.082 4.350 -0.040 0.000 0.193 553 E C 2.092 178.653 176.600 -0.065 0.000 0.989 553 E CA 1.351 57.722 56.400 -0.049 0.000 0.800 553 E CB -0.223 29.470 29.700 -0.011 0.000 0.746 553 E HN 0.405 nan 8.360 nan 0.000 0.452 554 H N 0.837 119.824 119.070 -0.138 0.000 2.321 554 H HA -0.066 4.466 4.556 -0.040 0.000 0.300 554 H C 1.949 177.121 175.328 -0.260 0.000 1.087 554 H CA 1.669 57.624 56.048 -0.156 0.000 1.319 554 H CB -0.222 29.462 29.762 -0.129 0.000 1.379 554 H HN 0.061 nan 8.280 nan 0.000 0.501 555 I N 0.263 120.503 120.570 -0.550 0.000 2.163 555 I HA -0.293 3.854 4.170 -0.040 0.000 0.243 555 I C 2.548 178.332 176.117 -0.555 0.000 1.085 555 I CA 1.854 62.634 61.300 -0.866 0.000 1.347 555 I CB -0.492 36.953 38.000 -0.926 0.000 1.044 555 I HN 0.544 nan 8.210 nan 0.000 0.408 556 T N -1.709 112.601 114.554 -0.406 0.000 2.867 556 T HA -0.211 4.115 4.350 -0.040 0.000 0.268 556 T C 1.753 176.276 174.700 -0.295 0.000 1.057 556 T CA 1.122 63.017 62.100 -0.341 0.000 1.136 556 T CB -0.403 68.320 68.868 -0.241 0.000 0.874 556 T HN 0.411 nan 8.240 nan 0.000 0.466 557 Q N 0.454 120.097 119.800 -0.262 0.000 2.119 557 Q HA 0.023 4.340 4.340 -0.040 0.000 0.201 557 Q C 2.639 178.493 176.000 -0.243 0.000 0.972 557 Q CA 1.199 56.880 55.803 -0.203 0.000 0.847 557 Q CB -0.341 28.314 28.738 -0.138 0.000 0.903 557 Q HN 0.429 nan 8.270 nan 0.000 0.433 558 V N 1.886 121.583 119.914 -0.362 0.000 2.295 558 V HA -0.239 3.858 4.120 -0.040 0.000 0.246 558 V C 2.197 178.069 176.094 -0.371 0.000 1.049 558 V CA 1.926 63.998 62.300 -0.380 0.000 1.024 558 V CB -0.600 30.937 31.823 -0.476 0.000 0.648 558 V HN 0.503 nan 8.190 nan 0.000 0.447 559 I N -1.594 118.748 120.570 -0.379 0.000 3.419 559 I HA 0.352 4.498 4.170 -0.040 0.000 0.286 559 I C 1.523 177.490 176.117 -0.250 0.000 1.268 559 I CA 1.044 62.149 61.300 -0.326 0.000 1.414 559 I CB -0.347 37.417 38.000 -0.393 0.000 1.074 559 I HN 0.417 nan 8.210 nan 0.000 0.457 560 G N 2.340 110.999 108.800 -0.235 0.000 2.136 560 G HA2 -0.286 3.650 3.960 -0.040 0.000 0.242 560 G HA3 -0.286 3.650 3.960 -0.040 0.000 0.242 560 G C 0.059 174.946 174.900 -0.023 0.000 0.989 560 G CA 0.630 45.672 45.100 -0.096 0.000 0.682 560 G HN 1.055 nan 8.290 nan 0.000 0.522 561 H N -2.285 116.744 119.070 -0.068 0.000 2.967 561 H HA 0.738 5.257 4.556 -0.062 0.000 0.318 561 H C 0.077 175.352 175.328 -0.088 0.000 1.375 561 H CA -0.281 55.731 56.048 -0.061 0.000 1.132 561 H CB 0.215 29.953 29.762 -0.041 0.000 1.848 561 H HN 0.663 nan 8.280 nan 0.000 0.524 562 S N 0.742 116.496 115.700 0.089 0.000 2.584 562 S HA 0.268 4.714 4.470 -0.040 0.000 0.270 562 S C 0.301 174.922 174.600 0.034 0.000 1.346 562 S CA -0.949 57.250 58.200 -0.002 0.000 1.018 562 S CB 0.332 63.532 63.200 -0.000 0.000 0.899 562 S HN 0.581 nan 8.310 nan 0.000 0.542 563 L N 2.333 123.480 121.223 -0.126 0.000 2.483 563 L HA 0.267 4.584 4.340 -0.040 0.000 0.275 563 L C -1.524 175.301 176.870 -0.076 0.000 1.220 563 L CA -1.544 53.187 54.840 -0.182 0.000 0.833 563 L CB -0.204 41.602 42.059 -0.423 0.000 1.102 563 L HN 0.593 nan 8.230 nan 0.000 0.490 564 P HA 0.146 nan 4.420 nan 0.000 0.276 564 P C -0.697 176.620 177.300 0.029 0.000 1.252 564 P CA -0.596 62.461 63.100 -0.072 0.000 0.802 564 P CB 0.654 32.363 31.700 0.014 0.000 1.035 565 L N 1.131 122.341 121.223 -0.021 0.000 2.525 565 L HA 0.037 4.353 4.340 -0.040 0.000 0.278 565 L C 1.916 178.864 176.870 0.130 0.000 1.218 565 L CA 0.409 55.294 54.840 0.075 0.000 0.878 565 L CB -0.227 41.833 42.059 0.002 0.000 1.127 565 L HN 0.439 nan 8.230 nan 0.000 0.492 566 R N 1.654 122.272 120.500 0.198 0.000 1.799 566 R HA 0.156 4.473 4.340 -0.040 0.000 0.119 566 R C 0.478 176.863 176.300 0.141 0.000 1.882 566 R CA -0.699 55.475 56.100 0.122 0.000 1.770 566 R CB -0.147 30.152 30.300 -0.001 0.000 1.326 566 R HN 0.451 nan 8.270 nan 0.000 0.521 567 N N 1.965 120.753 118.700 0.147 0.000 3.303 567 N HA 0.041 4.757 4.740 -0.040 0.000 0.304 567 N C -1.506 174.101 175.510 0.161 0.000 1.302 567 N CA 0.344 53.485 53.050 0.151 0.000 1.213 567 N CB -0.119 38.450 38.487 0.135 0.000 1.481 567 N HN 0.274 nan 8.380 nan 0.000 0.546 568 E N -0.543 119.754 120.200 0.161 0.000 2.433 568 E HA 0.763 5.089 4.350 -0.040 0.000 0.278 568 E C -1.292 175.359 176.600 0.084 0.000 0.976 568 E CA -0.958 55.546 56.400 0.174 0.000 0.793 568 E CB 1.513 31.390 29.700 0.295 0.000 1.311 568 E HN 0.205 nan 8.360 nan 0.000 0.460 569 A N 1.117 123.923 122.820 -0.024 0.000 2.413 569 A HA 0.848 5.144 4.320 -0.040 0.000 0.307 569 A C -1.676 175.759 177.584 -0.247 0.000 1.087 569 A CA -0.540 51.359 52.037 -0.229 0.000 0.750 569 A CB 0.850 19.491 19.000 -0.599 0.000 1.296 569 A HN 0.463 nan 8.150 nan 0.000 0.423 570 F N 0.371 120.177 119.950 -0.241 0.000 2.556 570 F HA 0.590 5.084 4.527 -0.056 0.000 0.314 570 F C 0.236 175.918 175.800 -0.197 0.000 1.106 570 F CA 0.108 58.021 58.000 -0.145 0.000 0.911 570 F CB 2.855 41.829 39.000 -0.043 0.000 1.190 570 F HN 0.541 nan 8.300 nan 0.000 0.448 571 T N 2.394 116.929 114.554 -0.033 0.000 2.856 571 T HA 0.843 5.169 4.350 -0.040 0.000 0.283 571 T C -0.310 174.390 174.700 0.000 0.000 1.008 571 T CA -0.689 61.346 62.100 -0.108 0.000 0.997 571 T CB 1.714 70.350 68.868 -0.387 0.000 0.992 571 T HN 0.936 nan 8.240 nan 0.000 0.454 572 G N 2.255 111.050 108.800 -0.009 0.000 2.441 572 G HA2 0.546 4.483 3.960 -0.040 0.000 0.294 572 G HA3 0.546 4.483 3.960 -0.040 0.000 0.294 572 G C -3.434 171.463 174.900 -0.005 0.000 1.393 572 G CA -0.998 44.103 45.100 0.001 0.000 0.796 572 G HN 0.443 nan 8.290 nan 0.000 0.494 573 P HA 0.142 nan 4.420 nan 0.000 0.265 573 P C 0.648 177.945 177.300 -0.006 0.000 1.193 573 P CA 0.115 63.212 63.100 -0.006 0.000 0.765 573 P CB 0.650 32.341 31.700 -0.014 0.000 0.823 574 E N 1.768 121.975 120.200 0.012 0.000 2.427 574 E HA 0.019 4.345 4.350 -0.040 0.000 0.196 574 E C 0.098 176.690 176.600 -0.013 0.000 1.028 574 E CA 0.073 56.482 56.400 0.015 0.000 0.864 574 E CB 0.044 29.784 29.700 0.067 0.000 0.813 574 E HN 0.423 nan 8.360 nan 0.000 0.514 575 S N -0.819 114.872 115.700 -0.016 0.000 2.636 575 S HA 0.593 5.039 4.470 -0.040 0.000 0.266 575 S C -0.790 173.796 174.600 -0.023 0.000 1.147 575 S CA -0.718 57.467 58.200 -0.025 0.000 0.815 575 S CB 0.813 64.004 63.200 -0.015 0.000 1.119 575 S HN 0.325 nan 8.310 nan 0.000 0.470 576 A N 0.346 123.151 122.820 -0.024 0.000 2.505 576 A HA 0.530 4.826 4.320 -0.040 0.000 0.271 576 A C 1.565 179.138 177.584 -0.018 0.000 1.112 576 A CA 0.500 52.524 52.037 -0.022 0.000 0.781 576 A CB -1.752 17.235 19.000 -0.021 0.000 1.059 576 A HN 2.656 nan 8.150 nan 0.000 0.508 577 G N 2.027 110.816 108.800 -0.018 0.000 2.155 577 G HA2 -0.040 3.896 3.960 -0.040 0.000 0.257 577 G HA3 -0.040 3.896 3.960 -0.040 0.000 0.257 577 G C 0.818 175.707 174.900 -0.017 0.000 0.983 577 G CA 0.675 45.764 45.100 -0.018 0.000 0.676 577 G HN 1.782 nan 8.290 nan 0.000 0.528 578 G N -0.936 107.856 108.800 -0.013 0.000 2.547 578 G HA2 0.564 4.500 3.960 -0.040 0.000 0.291 578 G HA3 0.564 4.500 3.960 -0.040 0.000 0.291 578 G C 0.176 175.072 174.900 -0.007 0.000 1.211 578 G CA -0.401 44.695 45.100 -0.007 0.000 0.950 578 G HN 0.261 nan 8.290 nan 0.000 0.504 579 E N 0.069 120.271 120.200 0.002 0.000 2.409 579 E HA 0.072 4.398 4.350 -0.040 0.000 0.257 579 E C -0.359 176.265 176.600 0.040 0.000 1.150 579 E CA -0.121 56.284 56.400 0.008 0.000 0.942 579 E CB 0.574 30.291 29.700 0.030 0.000 0.979 579 E HN 0.320 nan 8.360 nan 0.000 0.447 580 D N 1.211 121.640 120.400 0.049 0.000 2.362 580 D HA 0.078 4.694 4.640 -0.040 0.000 0.242 580 D C 0.356 176.710 176.300 0.091 0.000 1.132 580 D CA 0.251 54.278 54.000 0.046 0.000 0.907 580 D CB 0.609 41.426 40.800 0.028 0.000 1.195 580 D HN 0.336 nan 8.370 nan 0.000 0.429 581 E N -1.002 119.240 120.200 0.071 0.000 2.359 581 E HA 0.678 5.004 4.350 -0.040 0.000 0.266 581 E C -1.168 175.450 176.600 0.030 0.000 0.920 581 E CA -0.921 55.537 56.400 0.096 0.000 0.788 581 E CB 1.524 31.309 29.700 0.143 0.000 1.279 581 E HN 0.103 nan 8.360 nan 0.000 0.438 582 T N 0.994 115.551 114.554 0.005 0.000 2.841 582 T HA 0.350 4.676 4.350 -0.040 0.000 0.285 582 T C -0.846 173.705 174.700 -0.249 0.000 0.991 582 T CA -0.648 61.398 62.100 -0.090 0.000 0.966 582 T CB 1.354 70.213 68.868 -0.015 0.000 0.962 582 T HN 0.344 nan 8.240 nan 0.000 0.438 583 V N 5.078 124.787 119.914 -0.341 0.000 2.350 583 V HA 0.441 4.537 4.120 -0.040 0.000 0.276 583 V C 0.026 175.918 176.094 -0.336 0.000 1.028 583 V CA -0.759 61.204 62.300 -0.562 0.000 0.860 583 V CB 0.769 32.286 31.823 -0.510 0.000 0.990 583 V HN 0.796 nan 8.190 nan 0.000 0.453 584 I N 4.470 124.840 120.570 -0.333 0.000 2.304 584 I HA 0.407 4.554 4.170 -0.040 0.000 0.291 584 I C 1.274 177.213 176.117 -0.297 0.000 1.018 584 I CA -0.140 61.031 61.300 -0.216 0.000 1.260 584 I CB 1.137 39.071 38.000 -0.111 0.000 1.390 584 I HN 0.716 nan 8.210 nan 0.000 0.475 585 G N 4.672 113.375 108.800 -0.162 0.000 2.484 585 G HA2 -0.076 3.861 3.960 -0.040 0.000 0.235 585 G HA3 -0.076 3.861 3.960 -0.040 0.000 0.235 585 G C 0.378 175.218 174.900 -0.101 0.000 1.282 585 G CA -0.216 44.807 45.100 -0.128 0.000 0.857 585 G HN 0.835 nan 8.290 nan 0.000 0.571 586 W N 0.038 121.366 121.300 0.047 0.000 2.342 586 W HA -0.075 4.584 4.660 -0.001 0.000 0.297 586 W C 2.027 178.558 176.519 0.019 0.000 1.213 586 W CA 0.805 58.168 57.345 0.029 0.000 1.251 586 W CB 0.182 29.655 29.460 0.021 0.000 1.136 586 W HN 0.462 nan 8.180 nan 0.000 0.526 587 D N -0.580 119.969 120.400 0.250 0.000 2.264 587 D HA -0.171 4.445 4.640 -0.040 0.000 0.208 587 D C 1.941 178.369 176.300 0.214 0.000 0.966 587 D CA 1.276 55.388 54.000 0.185 0.000 0.864 587 D CB -0.460 40.431 40.800 0.151 0.000 0.933 587 D HN 0.236 nan 8.370 nan 0.000 0.499 588 M N 0.063 119.777 119.600 0.190 0.000 2.216 588 M HA 0.016 4.472 4.480 -0.040 0.000 0.264 588 M C 1.984 178.394 176.300 0.184 0.000 1.080 588 M CA 0.978 56.409 55.300 0.217 0.000 1.153 588 M CB 0.196 32.894 32.600 0.164 0.000 1.356 588 M HN -0.034 nan 8.290 nan 0.000 0.432 589 A N 1.312 124.204 122.820 0.119 0.000 1.978 589 A HA -0.148 4.148 4.320 -0.040 0.000 0.220 589 A C 1.950 179.611 177.584 0.128 0.000 1.170 589 A CA 1.714 53.812 52.037 0.102 0.000 0.636 589 A CB -1.313 17.684 19.000 -0.005 0.000 0.810 589 A HN 0.811 nan 8.150 nan 0.000 0.448 590 I N -4.446 116.165 120.570 0.068 0.000 2.916 590 I HA -0.134 4.013 4.170 -0.040 0.000 0.267 590 I C 1.464 177.434 176.117 -0.245 0.000 1.263 590 I CA 1.333 62.575 61.300 -0.095 0.000 1.471 590 I CB -0.596 37.293 38.000 -0.185 0.000 1.089 590 I HN 0.275 nan 8.210 nan 0.000 0.468 591 H N 1.481 120.629 119.070 0.129 0.000 2.586 591 H HA 0.502 5.034 4.556 -0.041 0.000 0.273 591 H C 1.089 176.526 175.328 0.181 0.000 0.997 591 H CA 0.253 56.382 56.048 0.134 0.000 1.177 591 H CB 0.113 29.939 29.762 0.107 0.000 1.471 591 H HN 0.454 nan 8.280 nan 0.000 0.538 592 A N 1.620 124.567 122.820 0.211 0.000 2.257 592 A HA 0.534 4.831 4.320 -0.040 0.000 0.289 592 A C 0.474 178.113 177.584 0.093 0.000 1.095 592 A CA -0.270 51.875 52.037 0.180 0.000 0.836 592 A CB 0.687 19.761 19.000 0.123 0.000 1.111 592 A HN 0.118 nan 8.150 nan 0.000 0.497 593 V N -3.236 116.686 119.914 0.013 0.000 3.078 593 V HA 0.956 5.053 4.120 -0.040 0.000 0.311 593 V C -0.269 175.839 176.094 0.023 0.000 1.138 593 V CA -0.309 61.942 62.300 -0.082 0.000 1.007 593 V CB 1.275 32.884 31.823 -0.357 0.000 1.045 593 V HN 1.940 nan 8.190 nan 0.000 0.432 594 A N 3.791 126.624 122.820 0.022 0.000 2.414 594 A HA 0.987 5.283 4.320 -0.040 0.000 0.306 594 A C -0.715 176.910 177.584 0.069 0.000 1.054 594 A CA -0.589 51.514 52.037 0.111 0.000 0.724 594 A CB 1.605 20.662 19.000 0.093 0.000 1.267 594 A HN 2.009 nan 8.150 nan 0.000 0.418 595 I N -1.137 119.526 120.570 0.155 0.000 2.969 595 I HA 0.735 4.881 4.170 -0.040 0.000 0.307 595 I C -3.051 173.172 176.117 0.176 0.000 1.149 595 I CA -3.067 58.286 61.300 0.089 0.000 1.008 595 I CB 2.435 40.492 38.000 0.095 0.000 1.232 595 I HN 0.244 nan 8.210 nan 0.000 0.435 596 P HA 0.109 nan 4.420 nan 0.000 0.271 596 P C -0.339 177.265 177.300 0.506 0.000 1.218 596 P CA 0.029 63.231 63.100 0.170 0.000 0.780 596 P CB 0.934 32.563 31.700 -0.117 0.000 0.901 597 S N 0.757 116.747 115.700 0.484 0.000 2.634 597 S HA 0.171 4.618 4.470 -0.040 0.000 0.261 597 S C 1.299 176.201 174.600 0.504 0.000 1.271 597 S CA 0.281 58.787 58.200 0.511 0.000 0.985 597 S CB -0.123 63.379 63.200 0.504 0.000 0.968 597 S HN 0.595 nan 8.310 nan 0.000 0.568 598 T N 0.273 115.031 114.554 0.341 0.000 3.107 598 T HA 0.313 4.639 4.350 -0.040 0.000 0.249 598 T C 0.624 175.431 174.700 0.177 0.000 1.096 598 T CA -0.065 62.181 62.100 0.243 0.000 1.012 598 T CB -0.621 68.316 68.868 0.114 0.000 0.977 598 T HN 0.489 nan 8.240 nan 0.000 0.527 599 I N 3.377 124.044 120.570 0.161 0.000 2.517 599 I HA 0.230 4.376 4.170 -0.040 0.000 0.285 599 I C -2.187 174.002 176.117 0.121 0.000 1.106 599 I CA -2.282 59.066 61.300 0.080 0.000 1.402 599 I CB 0.373 38.362 38.000 -0.019 0.000 1.399 599 I HN 0.004 nan 8.210 nan 0.000 0.535 600 P HA 0.032 nan 4.420 nan 0.000 0.267 600 P C 0.296 177.703 177.300 0.178 0.000 1.200 600 P CA -0.125 63.051 63.100 0.128 0.000 0.772 600 P CB 0.506 32.265 31.700 0.098 0.000 0.855 601 G N 1.460 110.341 108.800 0.135 0.000 2.634 601 G HA2 0.071 4.008 3.960 -0.040 0.000 0.255 601 G HA3 0.071 4.008 3.960 -0.040 0.000 0.255 601 G C 0.195 175.104 174.900 0.016 0.000 1.205 601 G CA -0.199 44.946 45.100 0.075 0.000 0.884 601 G HN 0.459 nan 8.290 nan 0.000 0.549 602 N N -0.817 117.740 118.700 -0.238 0.000 2.443 602 N HA 0.651 5.367 4.740 -0.040 0.000 0.294 602 N C -0.003 175.461 175.510 -0.075 0.000 1.289 602 N CA 0.277 53.159 53.050 -0.281 0.000 0.966 602 N CB 1.378 39.505 38.487 -0.601 0.000 1.122 602 N HN 0.751 nan 8.380 nan 0.000 0.569 603 A N -1.149 121.643 122.820 -0.046 0.000 2.593 603 A HA 0.313 4.609 4.320 -0.040 0.000 0.290 603 A C 0.025 177.638 177.584 0.048 0.000 1.126 603 A CA -0.578 51.478 52.037 0.031 0.000 0.695 603 A CB 0.010 19.039 19.000 0.049 0.000 1.290 603 A HN 0.682 nan 8.150 nan 0.000 0.414 604 Y N 0.455 120.752 120.300 -0.005 0.000 2.114 604 Y HA -0.114 4.411 4.550 -0.041 0.000 0.282 604 Y C 0.993 176.888 175.900 -0.008 0.000 1.165 604 Y CA 2.629 60.728 58.100 -0.002 0.000 1.148 604 Y CB 0.131 38.598 38.460 0.011 0.000 0.972 604 Y HN 0.677 nan 8.280 nan 0.000 0.504 605 E N 1.869 122.058 120.200 -0.019 0.000 2.130 605 E HA 0.114 4.440 4.350 -0.040 0.000 0.284 605 E C -0.724 175.843 176.600 -0.054 0.000 1.018 605 E CA -0.315 56.030 56.400 -0.091 0.000 0.817 605 E CB 0.404 30.110 29.700 0.010 0.000 1.078 605 E HN 0.375 nan 8.360 nan 0.000 0.396 606 E N 3.434 123.581 120.200 -0.089 0.000 2.404 606 E HA 0.172 4.498 4.350 -0.040 0.000 0.261 606 E C -0.338 176.258 176.600 -0.006 0.000 1.074 606 E CA 0.129 56.496 56.400 -0.056 0.000 0.917 606 E CB 0.877 30.531 29.700 -0.077 0.000 0.965 606 E HN 0.439 nan 8.360 nan 0.000 0.433 607 L N 0.763 122.008 121.223 0.037 0.000 2.333 607 L HA 0.579 4.895 4.340 -0.040 0.000 0.263 607 L C -0.202 176.744 176.870 0.126 0.000 1.014 607 L CA -1.226 53.656 54.840 0.069 0.000 0.820 607 L CB 1.643 43.751 42.059 0.083 0.000 1.352 607 L HN 0.491 nan 8.230 nan 0.000 0.421 608 A N 1.536 124.389 122.820 0.055 0.000 2.388 608 A HA 0.399 4.696 4.320 -0.040 0.000 0.257 608 A C -0.192 177.333 177.584 -0.099 0.000 1.095 608 A CA -0.238 51.795 52.037 -0.005 0.000 0.791 608 A CB 0.290 19.271 19.000 -0.030 0.000 1.029 608 A HN 0.704 nan 8.150 nan 0.000 0.489 609 I N 1.148 121.507 120.570 -0.351 0.000 2.813 609 I HA -0.023 4.123 4.170 -0.040 0.000 0.287 609 I C 0.074 176.025 176.117 -0.278 0.000 1.196 609 I CA 0.071 60.989 61.300 -0.637 0.000 1.421 609 I CB 0.502 38.037 38.000 -0.775 0.000 1.365 609 I HN 0.664 nan 8.210 nan 0.000 0.591 610 D N 7.122 127.393 120.400 -0.214 0.000 2.374 610 D HA 0.018 4.634 4.640 -0.040 0.000 0.240 610 D C 0.827 177.052 176.300 -0.126 0.000 1.229 610 D CA -0.031 53.899 54.000 -0.118 0.000 0.895 610 D CB 0.799 41.560 40.800 -0.064 0.000 1.046 610 D HN 0.455 nan 8.370 nan 0.000 0.498 611 E N 2.748 122.882 120.200 -0.110 0.000 2.204 611 E HA -0.177 4.149 4.350 -0.040 0.000 0.194 611 E C 1.346 177.898 176.600 -0.081 0.000 0.989 611 E CA 0.451 56.791 56.400 -0.099 0.000 0.824 611 E CB 0.216 29.871 29.700 -0.076 0.000 0.756 611 E HN 0.715 nan 8.360 nan 0.000 0.477 612 E N 0.833 120.991 120.200 -0.071 0.000 2.077 612 E HA -0.152 4.175 4.350 -0.040 0.000 0.193 612 E C 1.968 178.519 176.600 -0.083 0.000 0.989 612 E CA 1.029 57.388 56.400 -0.070 0.000 0.800 612 E CB 0.033 29.698 29.700 -0.057 0.000 0.746 612 E HN 0.179 nan 8.360 nan 0.000 0.452 613 A N 0.375 123.152 122.820 -0.073 0.000 1.930 613 A HA -0.096 4.200 4.320 -0.040 0.000 0.217 613 A C 2.366 179.908 177.584 -0.071 0.000 1.175 613 A CA 1.166 53.165 52.037 -0.063 0.000 0.627 613 A CB -0.509 18.475 19.000 -0.027 0.000 0.815 613 A HN 0.213 nan 8.150 nan 0.000 0.443 614 V N 0.027 119.885 119.914 -0.092 0.000 2.287 614 V HA -0.287 3.809 4.120 -0.040 0.000 0.248 614 V C 3.071 179.126 176.094 -0.066 0.000 1.053 614 V CA 2.061 64.306 62.300 -0.091 0.000 1.027 614 V CB -1.314 30.432 31.823 -0.128 0.000 0.646 614 V HN 0.607 nan 8.190 nan 0.000 0.447 615 A N -0.079 122.694 122.820 -0.078 0.000 1.902 615 A HA -0.281 4.015 4.320 -0.040 0.000 0.217 615 A C 2.230 179.734 177.584 -0.132 0.000 1.181 615 A CA 2.325 54.313 52.037 -0.081 0.000 0.623 615 A CB -0.542 18.413 19.000 -0.076 0.000 0.818 615 A HN 0.475 nan 8.150 nan 0.000 0.443 616 K N 0.288 120.577 120.400 -0.186 0.000 2.103 616 K HA -0.142 4.154 4.320 -0.040 0.000 0.207 616 K C 1.628 177.975 176.600 -0.422 0.000 1.048 616 K CA 1.964 58.035 56.287 -0.361 0.000 0.930 616 K CB -0.226 32.032 32.500 -0.403 0.000 0.716 616 K HN 0.632 nan 8.250 nan 0.000 0.444 617 E N -0.416 119.676 120.200 -0.179 0.000 2.489 617 E HA -0.086 4.241 4.350 -0.040 0.000 0.193 617 E C 1.597 178.166 176.600 -0.052 0.000 1.057 617 E CA -0.070 56.310 56.400 -0.033 0.000 0.866 617 E CB 0.229 29.991 29.700 0.105 0.000 0.916 617 E HN 0.415 nan 8.360 nan 0.000 0.500 618 Q N 0.978 120.742 119.800 -0.060 0.000 2.077 618 Q HA -0.209 4.108 4.340 -0.040 0.000 0.206 618 Q C 2.190 178.161 176.000 -0.048 0.000 0.989 618 Q CA 2.178 57.965 55.803 -0.027 0.000 0.853 618 Q CB -0.049 28.678 28.738 -0.018 0.000 0.907 618 Q HN 0.251 nan 8.270 nan 0.000 0.418 619 S N 0.318 115.982 115.700 -0.060 0.000 2.447 619 S HA -0.129 4.317 4.470 -0.040 0.000 0.233 619 S C 1.723 176.277 174.600 -0.077 0.000 1.006 619 S CA 1.040 59.214 58.200 -0.043 0.000 0.957 619 S CB -0.612 62.574 63.200 -0.024 0.000 0.773 619 S HN 0.613 nan 8.310 nan 0.000 0.507 620 I N -1.721 118.743 120.570 -0.177 0.000 3.904 620 I HA 0.442 4.588 4.170 -0.040 0.000 0.333 620 I C 0.209 175.988 176.117 -0.565 0.000 1.361 620 I CA -0.346 60.701 61.300 -0.422 0.000 1.116 620 I CB 0.364 37.901 38.000 -0.770 0.000 1.028 620 I HN 0.066 nan 8.210 nan 0.000 0.398 621 S N 0.998 116.472 115.700 -0.378 0.000 2.902 621 S HA 0.156 4.603 4.470 -0.040 0.000 0.250 621 S C 0.656 175.261 174.600 0.008 0.000 1.046 621 S CA -0.252 57.643 58.200 -0.509 0.000 1.069 621 S CB 0.039 63.004 63.200 -0.391 0.000 0.967 621 S HN 0.648 nan 8.310 nan 0.000 0.530 622 T N 0.578 115.162 114.554 0.051 0.000 2.856 622 T HA 0.333 4.659 4.350 -0.040 0.000 0.306 622 T C 0.047 174.860 174.700 0.190 0.000 1.062 622 T CA -0.442 61.730 62.100 0.121 0.000 1.083 622 T CB 0.340 69.253 68.868 0.075 0.000 0.984 622 T HN 0.129 nan 8.240 nan 0.000 0.542 623 K N 2.931 123.425 120.400 0.156 0.000 2.448 623 K HA 0.184 4.480 4.320 -0.040 0.000 0.278 623 K C -1.843 174.734 176.600 -0.037 0.000 1.009 623 K CA -1.127 55.232 56.287 0.120 0.000 0.995 623 K CB 0.062 32.677 32.500 0.192 0.000 0.917 623 K HN 0.575 nan 8.250 nan 0.000 0.481 624 P HA 0.143 nan 4.420 nan 0.000 0.274 624 P C -2.634 174.336 177.300 -0.549 0.000 1.246 624 P CA -1.396 61.487 63.100 -0.361 0.000 0.795 624 P CB -0.167 31.231 31.700 -0.503 0.000 1.006 625 P HA 0.171 nan 4.420 nan 0.000 0.271 625 P C -1.056 176.006 177.300 -0.396 0.000 1.216 625 P CA 0.440 63.361 63.100 -0.299 0.000 0.776 625 P CB 0.092 31.698 31.700 -0.156 0.000 0.881 626 Y N 0.529 120.862 120.300 0.054 0.000 2.468 626 Y HA 0.356 4.880 4.550 -0.043 0.000 0.342 626 Y C 0.817 176.718 175.900 0.001 0.000 1.021 626 Y CA -0.924 57.206 58.100 0.051 0.000 1.079 626 Y CB 1.507 39.993 38.460 0.043 0.000 1.226 626 Y HN 0.052 nan 8.280 nan 0.000 0.460 627 K N 2.744 123.216 120.400 0.120 0.000 2.284 627 K HA 0.255 4.551 4.320 -0.040 0.000 0.287 627 K C -0.750 175.944 176.600 0.158 0.000 1.081 627 K CA -0.163 56.174 56.287 0.083 0.000 0.910 627 K CB 0.826 33.306 32.500 -0.034 0.000 1.088 627 K HN 0.812 nan 8.250 nan 0.000 0.478 628 E N 2.785 123.074 120.200 0.148 0.000 2.311 628 E HA 0.163 4.489 4.350 -0.040 0.000 0.281 628 E C -0.946 175.724 176.600 0.117 0.000 0.905 628 E CA -0.646 55.840 56.400 0.143 0.000 0.778 628 E CB 1.342 31.112 29.700 0.117 0.000 1.240 628 E HN 0.339 nan 8.360 nan 0.000 0.410 629 R N 3.270 123.840 120.500 0.117 0.000 2.585 629 R HA -0.010 4.306 4.340 -0.040 0.000 0.275 629 R C 1.232 177.572 176.300 0.066 0.000 1.018 629 R CA 0.219 56.371 56.100 0.087 0.000 1.072 629 R CB 0.580 30.930 30.300 0.083 0.000 0.953 629 R HN 0.590 nan 8.270 nan 0.000 0.419 630 K N 2.086 122.519 120.400 0.055 0.000 2.074 630 K HA -0.228 4.069 4.320 -0.040 0.000 0.209 630 K C 0.677 177.299 176.600 0.035 0.000 1.048 630 K CA 1.997 58.310 56.287 0.044 0.000 0.926 630 K CB 0.107 32.630 32.500 0.037 0.000 0.713 630 K HN 0.479 nan 8.250 nan 0.000 0.444 631 D N 0.455 120.875 120.400 0.033 0.000 2.310 631 D HA -0.103 4.513 4.640 -0.040 0.000 0.212 631 D C 1.079 177.390 176.300 0.017 0.000 0.965 631 D CA 0.938 54.952 54.000 0.023 0.000 0.879 631 D CB 0.112 40.925 40.800 0.022 0.000 0.921 631 D HN 0.410 nan 8.370 nan 0.000 0.510 632 E N -0.433 119.781 120.200 0.024 0.000 2.442 632 E HA 0.083 4.410 4.350 -0.040 0.000 0.195 632 E C 0.721 177.327 176.600 0.009 0.000 1.030 632 E CA -0.161 56.245 56.400 0.010 0.000 0.869 632 E CB 0.482 30.195 29.700 0.021 0.000 0.857 632 E HN 0.246 nan 8.360 nan 0.000 0.505 633 L N 0.000 121.236 121.223 0.022 0.000 2.949 633 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 633 L CA 0.000 54.853 54.840 0.022 0.000 0.813 633 L CB 0.000 42.079 42.059 0.033 0.000 0.961 633 L HN 0.000 nan 8.230 nan 0.000 0.502