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 3ki5_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSHMAVITPQ GVTNWTYQEL EATHQALTRE GYVFVGYHGT NHVAAQTIVN DATA SEQUENCE RIAPVXXXXX XXNEEKWGGL YVATHAEVAH GYARIKEGTG EYGLPTRAER DATA SEQUENCE DARGVMLRVY IPRASLERFY RTNTPLENAE EHITQVIGHS LPLRNEAFTG DATA SEQUENCE PESAGGEDET VIGWDMAIHA VAIPSTIPGN AYEELAIDEE AVAKEQSIST DATA SEQUENCE KPPYKE 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 423 G HA2 0.000 nan 3.960 nan 0.000 0.244 423 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 423 G C 0.000 174.892 174.900 -0.014 0.000 0.946 423 G CA 0.000 45.101 45.100 0.001 0.000 0.502 424 S N -1.029 114.630 115.700 -0.069 0.000 2.345 424 S HA -0.047 4.424 4.470 0.001 0.000 0.220 424 S C 0.811 175.320 174.600 -0.151 0.000 1.031 424 S CA 1.041 59.145 58.200 -0.160 0.000 0.996 424 S CB -0.456 62.566 63.200 -0.297 0.000 0.882 424 S HN 0.473 nan 8.310 nan 0.000 0.445 425 H N 1.019 120.148 119.070 0.099 0.000 3.067 425 H HA 0.473 5.030 4.556 0.001 0.000 0.265 425 H C -0.481 174.996 175.328 0.247 0.000 1.234 425 H CA 0.251 56.410 56.048 0.186 0.000 1.452 425 H CB -0.080 29.779 29.762 0.162 0.000 1.527 425 H HN 0.337 nan 8.280 nan 0.000 0.486 426 M N 2.181 121.963 119.600 0.304 0.000 2.206 426 M HA 0.476 4.957 4.480 0.001 0.000 0.272 426 M C -1.137 175.186 176.300 0.039 0.000 1.012 426 M CA -0.410 54.947 55.300 0.095 0.000 0.986 426 M CB 1.395 34.011 32.600 0.026 0.000 1.740 426 M HN 0.438 nan 8.290 nan 0.000 0.472 427 A N 3.691 126.332 122.820 -0.299 0.000 2.498 427 A HA 0.535 4.856 4.320 0.001 0.000 0.239 427 A C -0.668 176.831 177.584 -0.142 0.000 1.068 427 A CA -0.269 51.591 52.037 -0.295 0.000 0.766 427 A CB 0.079 18.555 19.000 -0.874 0.000 1.003 427 A HN 0.739 nan 8.150 nan 0.000 0.497 428 V N 4.491 124.383 119.914 -0.036 0.000 2.357 428 V HA 0.256 4.377 4.120 0.001 0.000 0.284 428 V C 0.019 176.107 176.094 -0.009 0.000 1.018 428 V CA -0.166 62.124 62.300 -0.017 0.000 0.841 428 V CB 1.154 32.986 31.823 0.015 0.000 0.991 428 V HN 0.698 nan 8.190 nan 0.000 0.437 429 I N 5.524 126.088 120.570 -0.010 0.000 2.337 429 I HA 0.355 4.525 4.170 0.001 0.000 0.291 429 I C 0.821 176.961 176.117 0.037 0.000 1.046 429 I CA 0.275 61.589 61.300 0.023 0.000 1.324 429 I CB 1.276 39.300 38.000 0.041 0.000 1.409 429 I HN 0.773 nan 8.210 nan 0.000 0.494 430 T N 2.757 117.321 114.554 0.015 0.000 2.940 430 T HA 0.444 4.795 4.350 0.001 0.000 0.288 430 T C -2.124 172.480 174.700 -0.159 0.000 1.045 430 T CA -2.096 59.987 62.100 -0.029 0.000 1.018 430 T CB 1.897 70.747 68.868 -0.030 0.000 1.151 430 T HN 0.180 nan 8.240 nan 0.000 0.529 431 P HA -0.030 nan 4.420 nan 0.000 0.221 431 P C 0.868 177.910 177.300 -0.430 0.000 1.145 431 P CA 0.907 63.509 63.100 -0.829 0.000 0.795 431 P CB 0.002 31.410 31.700 -0.487 0.000 0.775 432 Q N -0.842 118.843 119.800 -0.192 0.000 2.247 432 Q HA 0.364 4.704 4.340 0.001 0.000 0.205 432 Q C 1.064 177.045 176.000 -0.032 0.000 0.896 432 Q CA 0.404 56.156 55.803 -0.085 0.000 0.950 432 Q CB -0.442 28.269 28.738 -0.044 0.000 1.054 432 Q HN 0.162 nan 8.270 nan 0.000 0.482 433 G N -1.114 107.665 108.800 -0.035 0.000 2.545 433 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 433 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 433 G C -0.804 174.124 174.900 0.047 0.000 1.314 433 G CA -0.624 44.496 45.100 0.034 0.000 0.906 433 G HN 0.062 nan 8.290 nan 0.000 0.563 434 V N 1.822 121.782 119.914 0.076 0.000 2.555 434 V HA 0.583 4.703 4.120 0.001 0.000 0.286 434 V C 1.180 177.339 176.094 0.108 0.000 1.044 434 V CA 0.878 63.229 62.300 0.084 0.000 1.026 434 V CB 0.543 32.434 31.823 0.113 0.000 0.981 434 V HN 1.528 nan 8.190 nan 0.000 0.480 435 T N 0.623 115.238 114.554 0.101 0.000 2.907 435 T HA 0.514 4.865 4.350 0.001 0.000 0.290 435 T C -0.028 174.772 174.700 0.167 0.000 1.066 435 T CA -0.735 61.436 62.100 0.119 0.000 1.012 435 T CB 1.192 70.105 68.868 0.074 0.000 1.184 435 T HN 0.600 nan 8.240 nan 0.000 0.522 436 N N 0.017 118.820 118.700 0.171 0.000 2.725 436 N HA -0.132 4.609 4.740 0.001 0.000 0.251 436 N C -1.314 174.420 175.510 0.375 0.000 1.031 436 N CA 1.097 54.270 53.050 0.206 0.000 0.720 436 N CB -1.200 37.379 38.487 0.153 0.000 0.930 436 N HN 0.712 nan 8.380 nan 0.000 0.543 437 W N 1.181 122.516 121.300 0.059 0.000 2.725 437 W HA 0.246 4.907 4.660 0.001 0.000 0.305 437 W C -0.376 176.177 176.519 0.057 0.000 1.045 437 W CA -0.439 56.941 57.345 0.059 0.000 1.202 437 W CB 0.695 30.193 29.460 0.063 0.000 1.083 437 W HN 0.114 nan 8.180 nan 0.000 0.343 438 T N 0.337 114.767 114.554 -0.207 0.000 2.902 438 T HA 0.136 4.486 4.350 0.001 0.000 0.280 438 T C 0.579 175.039 174.700 -0.400 0.000 0.992 438 T CA -0.216 61.763 62.100 -0.200 0.000 1.015 438 T CB 1.780 70.575 68.868 -0.122 0.000 1.044 438 T HN 0.394 nan 8.240 nan 0.000 0.520 439 Y N 0.739 120.868 120.300 -0.285 0.000 2.207 439 Y HA -0.182 4.368 4.550 0.001 0.000 0.287 439 Y C 2.824 178.537 175.900 -0.311 0.000 1.156 439 Y CA 2.209 60.142 58.100 -0.278 0.000 1.182 439 Y CB -0.310 38.054 38.460 -0.159 0.000 0.979 439 Y HN 0.858 nan 8.280 nan 0.000 0.521 440 Q N 0.163 119.769 119.800 -0.323 0.000 2.096 440 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 440 Q C 1.982 177.664 176.000 -0.530 0.000 0.982 440 Q CA 2.178 57.759 55.803 -0.370 0.000 0.850 440 Q CB -0.117 28.506 28.738 -0.192 0.000 0.901 440 Q HN 0.680 nan 8.270 nan 0.000 0.422 441 E N 0.151 119.972 120.200 -0.633 0.000 2.047 441 E HA -0.203 4.148 4.350 0.001 0.000 0.191 441 E C 2.058 178.116 176.600 -0.904 0.000 0.987 441 E CA 1.055 56.988 56.400 -0.779 0.000 0.799 441 E CB -0.149 29.060 29.700 -0.818 0.000 0.752 441 E HN 0.251 nan 8.360 nan 0.000 0.449 442 L N 1.736 122.249 121.223 -1.183 0.000 2.012 442 L HA -0.206 4.134 4.340 0.001 0.000 0.210 442 L C 2.264 178.874 176.870 -0.434 0.000 1.073 442 L CA 1.898 56.316 54.840 -0.704 0.000 0.748 442 L CB -0.417 41.325 42.059 -0.529 0.000 0.891 442 L HN 0.043 nan 8.230 nan 0.000 0.431 443 E N -0.042 119.732 120.200 -0.710 0.000 2.085 443 E HA -0.248 4.102 4.350 0.001 0.000 0.194 443 E C 2.045 178.511 176.600 -0.223 0.000 0.994 443 E CA 1.471 57.563 56.400 -0.514 0.000 0.801 443 E CB -0.170 29.103 29.700 -0.712 0.000 0.743 443 E HN 0.634 nan 8.360 nan 0.000 0.453 444 A N 0.130 122.793 122.820 -0.262 0.000 1.902 444 A HA -0.147 4.174 4.320 0.001 0.000 0.217 444 A C 2.437 179.969 177.584 -0.086 0.000 1.181 444 A CA 2.115 54.056 52.037 -0.160 0.000 0.623 444 A CB -0.859 18.019 19.000 -0.204 0.000 0.818 444 A HN 0.323 nan 8.150 nan 0.000 0.443 445 T N -1.401 113.113 114.554 -0.065 0.000 2.777 445 T HA -0.136 4.214 4.350 0.001 0.000 0.266 445 T C 1.845 176.518 174.700 -0.046 0.000 1.040 445 T CA 1.776 63.879 62.100 0.004 0.000 1.141 445 T CB -0.420 68.549 68.868 0.167 0.000 0.868 445 T HN 0.805 nan 8.240 nan 0.000 0.444 446 H N 1.285 120.299 119.070 -0.094 0.000 2.321 446 H HA -0.057 4.500 4.556 0.001 0.000 0.300 446 H C 2.394 177.695 175.328 -0.046 0.000 1.087 446 H CA 1.552 57.562 56.048 -0.063 0.000 1.319 446 H CB -0.046 29.725 29.762 0.014 0.000 1.379 446 H HN 0.115 nan 8.280 nan 0.000 0.501 447 Q N 0.125 119.919 119.800 -0.011 0.000 2.124 447 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 447 Q C 2.552 178.500 176.000 -0.085 0.000 0.977 447 Q CA 1.184 56.957 55.803 -0.048 0.000 0.850 447 Q CB -0.594 28.147 28.738 0.006 0.000 0.901 447 Q HN 0.648 nan 8.270 nan 0.000 0.429 448 A N 0.786 123.558 122.820 -0.080 0.000 1.898 448 A HA -0.097 4.223 4.320 0.001 0.000 0.216 448 A C 2.269 179.804 177.584 -0.082 0.000 1.181 448 A CA 0.871 52.869 52.037 -0.065 0.000 0.620 448 A CB -0.660 18.311 19.000 -0.049 0.000 0.819 448 A HN 0.297 nan 8.150 nan 0.000 0.442 449 L N -0.651 120.469 121.223 -0.170 0.000 2.046 449 L HA -0.177 4.164 4.340 0.001 0.000 0.208 449 L C 2.795 179.640 176.870 -0.042 0.000 1.077 449 L CA 1.796 56.524 54.840 -0.187 0.000 0.747 449 L CB -0.808 40.923 42.059 -0.547 0.000 0.896 449 L HN 0.351 nan 8.230 nan 0.000 0.432 450 T N -0.818 113.648 114.554 -0.148 0.000 2.746 450 T HA -0.175 4.176 4.350 0.001 0.000 0.267 450 T C 1.997 176.679 174.700 -0.029 0.000 1.039 450 T CA 1.136 63.181 62.100 -0.092 0.000 1.142 450 T CB -0.166 68.605 68.868 -0.163 0.000 0.866 450 T HN 0.288 nan 8.240 nan 0.000 0.444 451 R N 0.882 121.364 120.500 -0.031 0.000 2.096 451 R HA -0.041 4.300 4.340 0.001 0.000 0.235 451 R C 2.257 178.558 176.300 0.001 0.000 1.127 451 R CA 0.937 57.029 56.100 -0.014 0.000 0.968 451 R CB -0.123 30.169 30.300 -0.014 0.000 0.861 451 R HN 0.324 nan 8.270 nan 0.000 0.440 452 E N -0.579 119.643 120.200 0.037 0.000 2.427 452 E HA -0.015 4.335 4.350 0.001 0.000 0.196 452 E C 1.018 177.605 176.600 -0.021 0.000 1.028 452 E CA 0.829 57.267 56.400 0.063 0.000 0.864 452 E CB 0.380 30.203 29.700 0.205 0.000 0.813 452 E HN 0.572 nan 8.360 nan 0.000 0.514 453 G N 0.536 109.319 108.800 -0.029 0.000 2.135 453 G HA2 -0.247 3.714 3.960 0.001 0.000 0.183 453 G HA3 -0.247 3.714 3.960 0.001 0.000 0.183 453 G C -0.321 174.463 174.900 -0.193 0.000 1.004 453 G CA -0.264 44.762 45.100 -0.124 0.000 0.677 453 G HN 0.169 nan 8.290 nan 0.000 0.512 454 Y N -0.775 119.508 120.300 -0.028 0.000 2.376 454 Y HA 0.617 5.168 4.550 0.001 0.000 0.325 454 Y C 0.650 176.600 175.900 0.083 0.000 1.199 454 Y CA -0.809 57.308 58.100 0.029 0.000 1.206 454 Y CB 2.023 40.505 38.460 0.037 0.000 1.229 454 Y HN 0.088 nan 8.280 nan 0.000 0.480 455 V N 3.680 123.751 119.914 0.262 0.000 2.588 455 V HA 0.193 4.313 4.120 0.001 0.000 0.304 455 V C -0.767 175.367 176.094 0.066 0.000 1.042 455 V CA -1.238 61.144 62.300 0.137 0.000 0.877 455 V CB 1.585 33.370 31.823 -0.064 0.000 0.996 455 V HN 0.582 nan 8.190 nan 0.000 0.425 456 F N 5.621 125.458 119.950 -0.188 0.000 2.538 456 F HA 0.360 4.888 4.527 0.001 0.000 0.371 456 F C 0.977 176.559 175.800 -0.362 0.000 1.087 456 F CA 0.427 58.075 58.000 -0.587 0.000 1.250 456 F CB 1.334 40.032 39.000 -0.503 0.000 1.110 456 F HN 0.344 nan 8.300 nan 0.000 0.570 457 V N 2.581 121.852 119.914 -1.072 0.000 3.548 457 V HA 0.744 4.864 4.120 0.001 0.000 0.279 457 V C 0.521 176.132 176.094 -0.805 0.000 1.446 457 V CA 0.493 62.338 62.300 -0.758 0.000 1.023 457 V CB -0.203 31.347 31.823 -0.454 0.000 0.820 457 V HN 1.274 nan 8.190 nan 0.000 0.438 458 G N -0.935 106.961 108.800 -1.505 0.000 2.336 458 G HA2 0.354 4.314 3.960 0.001 0.000 0.300 458 G HA3 0.354 4.314 3.960 0.001 0.000 0.300 458 G C -1.907 172.722 174.900 -0.451 0.000 1.375 458 G CA -0.763 43.848 45.100 -0.815 0.000 0.885 458 G HN 0.107 nan 8.290 nan 0.000 0.599 459 Y N 0.054 120.425 120.300 0.118 0.000 2.310 459 Y HA 0.625 5.176 4.550 0.001 0.000 0.326 459 Y C 0.555 176.582 175.900 0.212 0.000 1.151 459 Y CA 0.067 58.308 58.100 0.235 0.000 1.195 459 Y CB 1.756 40.367 38.460 0.251 0.000 1.210 459 Y HN 0.735 nan 8.280 nan 0.000 0.483 460 H N 1.083 120.335 119.070 0.304 0.000 2.646 460 H HA 0.562 5.118 4.556 0.001 0.000 0.328 460 H C -0.334 175.125 175.328 0.218 0.000 0.998 460 H CA -0.685 55.490 56.048 0.212 0.000 1.225 460 H CB 0.875 30.728 29.762 0.152 0.000 1.457 460 H HN 0.836 nan 8.280 nan 0.000 0.505 461 G N 3.202 111.900 108.800 -0.170 0.000 2.348 461 G HA2 0.490 4.450 3.960 0.001 0.000 0.312 461 G HA3 0.490 4.450 3.960 0.001 0.000 0.312 461 G C -0.704 174.089 174.900 -0.179 0.000 1.126 461 G CA -0.156 44.906 45.100 -0.062 0.000 0.865 461 G HN 0.681 nan 8.290 nan 0.000 0.474 462 T N -0.204 114.349 114.554 -0.002 0.000 2.665 462 T HA 0.426 4.777 4.350 0.001 0.000 0.303 462 T C -0.316 174.431 174.700 0.079 0.000 1.334 462 T CA -0.622 61.507 62.100 0.049 0.000 1.011 462 T CB 0.805 69.763 68.868 0.149 0.000 1.573 462 T HN 0.831 nan 8.240 nan 0.000 0.492 463 N N 0.431 119.177 118.700 0.076 0.000 2.381 463 N HA 0.190 4.931 4.740 0.001 0.000 0.254 463 N C 1.356 176.901 175.510 0.058 0.000 1.264 463 N CA 0.203 53.293 53.050 0.067 0.000 0.942 463 N CB 0.144 38.643 38.487 0.020 0.000 1.190 463 N HN 0.829 nan 8.380 nan 0.000 0.495 464 H N -0.821 118.279 119.070 0.051 0.000 2.457 464 H HA -0.039 4.518 4.556 0.001 0.000 0.294 464 H C 1.103 176.456 175.328 0.042 0.000 1.064 464 H CA 1.220 57.295 56.048 0.045 0.000 1.330 464 H CB -0.492 29.291 29.762 0.035 0.000 1.395 464 H HN 0.328 nan 8.280 nan 0.000 0.541 465 V N 1.979 121.607 119.914 -0.477 0.000 2.255 465 V HA -0.152 3.969 4.120 0.001 0.000 0.243 465 V C 3.243 179.286 176.094 -0.085 0.000 1.038 465 V CA 1.733 63.868 62.300 -0.276 0.000 1.008 465 V CB -1.195 30.444 31.823 -0.307 0.000 0.645 465 V HN 0.614 nan 8.190 nan 0.000 0.449 466 A N 0.042 122.832 122.820 -0.050 0.000 1.978 466 A HA -0.126 4.194 4.320 0.001 0.000 0.220 466 A C 2.371 179.992 177.584 0.062 0.000 1.170 466 A CA 2.138 54.190 52.037 0.025 0.000 0.636 466 A CB -0.731 18.309 19.000 0.067 0.000 0.810 466 A HN 0.588 nan 8.150 nan 0.000 0.448 467 A N -0.964 121.900 122.820 0.073 0.000 1.898 467 A HA -0.162 4.159 4.320 0.001 0.000 0.216 467 A C 2.139 179.761 177.584 0.064 0.000 1.181 467 A CA 2.009 54.108 52.037 0.104 0.000 0.620 467 A CB -0.491 18.582 19.000 0.121 0.000 0.819 467 A HN 0.527 nan 8.150 nan 0.000 0.442 468 Q N -0.169 119.656 119.800 0.043 0.000 2.084 468 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 468 Q C 1.995 178.003 176.000 0.012 0.000 0.978 468 Q CA 2.594 58.410 55.803 0.023 0.000 0.844 468 Q CB -0.906 27.847 28.738 0.024 0.000 0.898 468 Q HN 0.581 nan 8.270 nan 0.000 0.426 469 T N 0.539 115.100 114.554 0.012 0.000 2.746 469 T HA -0.104 4.247 4.350 0.001 0.000 0.267 469 T C 1.741 176.448 174.700 0.011 0.000 1.039 469 T CA 1.515 63.618 62.100 0.005 0.000 1.142 469 T CB -0.249 68.619 68.868 0.000 0.000 0.866 469 T HN 0.276 nan 8.240 nan 0.000 0.444 470 I N 0.690 121.278 120.570 0.029 0.000 2.315 470 I HA -0.123 4.047 4.170 0.001 0.000 0.248 470 I C 2.434 178.567 176.117 0.027 0.000 1.117 470 I CA 0.772 62.092 61.300 0.033 0.000 1.404 470 I CB -0.360 37.664 38.000 0.040 0.000 1.071 470 I HN 0.082 nan 8.210 nan 0.000 0.419 471 V N 1.240 121.167 119.914 0.021 0.000 2.407 471 V HA -0.257 3.864 4.120 0.001 0.000 0.248 471 V C 2.151 178.237 176.094 -0.014 0.000 1.055 471 V CA 1.797 64.096 62.300 -0.002 0.000 1.049 471 V CB -0.812 30.997 31.823 -0.025 0.000 0.662 471 V HN 0.448 nan 8.190 nan 0.000 0.455 472 N N 0.089 118.783 118.700 -0.010 0.000 2.058 472 N HA -0.079 4.661 4.740 0.001 0.000 0.191 472 N C 1.112 176.617 175.510 -0.009 0.000 1.037 472 N CA 1.173 54.216 53.050 -0.013 0.000 0.848 472 N CB -0.064 38.416 38.487 -0.012 0.000 1.021 472 N HN 0.484 nan 8.380 nan 0.000 0.422 473 R N -0.442 120.057 120.500 -0.002 0.000 2.633 473 R HA 0.268 4.608 4.340 0.001 0.000 0.256 473 R C -1.713 174.594 176.300 0.012 0.000 1.131 473 R CA -0.397 55.704 56.100 0.003 0.000 0.994 473 R CB 0.641 30.936 30.300 -0.009 0.000 1.261 473 R HN -0.073 nan 8.270 nan 0.000 0.446 474 I N 3.826 124.418 120.570 0.036 0.000 2.436 474 I HA 0.402 4.573 4.170 0.001 0.000 0.289 474 I C 0.127 176.276 176.117 0.052 0.000 1.083 474 I CA 0.142 61.490 61.300 0.081 0.000 1.372 474 I CB 1.365 39.445 38.000 0.133 0.000 1.408 474 I HN 0.676 nan 8.210 nan 0.000 0.516 475 A N 8.733 131.540 122.820 -0.021 0.000 2.515 475 A HA 0.806 5.126 4.320 0.001 0.000 0.298 475 A C -2.620 174.620 177.584 -0.573 0.000 1.059 475 A CA -1.417 50.508 52.037 -0.188 0.000 0.698 475 A CB 1.278 20.184 19.000 -0.156 0.000 1.289 475 A HN 0.443 nan 8.150 nan 0.000 0.404 476 P HA 0.301 nan 4.420 nan 0.000 0.269 476 P C 0.356 177.107 177.300 -0.915 0.000 1.217 476 P CA 0.074 62.121 63.100 -1.754 0.000 0.783 476 P CB 0.377 31.328 31.700 -1.248 0.000 0.898 486 E N 1.063 121.385 120.200 0.202 0.000 2.208 486 E HA -0.059 4.292 4.350 0.001 0.000 0.193 486 E C 0.984 177.722 176.600 0.230 0.000 0.988 486 E CA 0.717 57.248 56.400 0.219 0.000 0.828 486 E CB 0.164 29.945 29.700 0.135 0.000 0.763 486 E HN 0.319 nan 8.360 nan 0.000 0.478 487 E N 1.220 121.519 120.200 0.166 0.000 2.072 487 E HA -0.183 4.168 4.350 0.001 0.000 0.191 487 E C 1.969 178.632 176.600 0.105 0.000 0.985 487 E CA 0.802 57.287 56.400 0.141 0.000 0.801 487 E CB -0.121 29.636 29.700 0.094 0.000 0.750 487 E HN 0.160 nan 8.360 nan 0.000 0.452 488 K N 0.065 120.490 120.400 0.041 0.000 2.113 488 K HA -0.178 4.143 4.320 0.001 0.000 0.208 488 K C 1.135 177.576 176.600 -0.264 0.000 1.047 488 K CA 1.501 57.699 56.287 -0.148 0.000 0.928 488 K CB -0.202 32.162 32.500 -0.227 0.000 0.716 488 K HN 0.079 nan 8.250 nan 0.000 0.446 489 W N 1.353 122.708 121.300 0.093 0.000 3.305 489 W HA 0.324 4.985 4.660 0.001 0.000 0.392 489 W C 0.507 177.142 176.519 0.192 0.000 1.121 489 W CA -0.562 56.859 57.345 0.126 0.000 1.909 489 W CB 0.068 29.617 29.460 0.148 0.000 1.065 489 W HN 0.101 nan 8.180 nan 0.000 0.714 490 G N 0.902 109.876 108.800 0.290 0.000 2.491 490 G HA2 0.480 4.441 3.960 0.001 0.000 0.242 490 G HA3 0.480 4.441 3.960 0.001 0.000 0.242 490 G C 0.221 175.158 174.900 0.063 0.000 1.266 490 G CA 0.634 45.919 45.100 0.309 0.000 0.844 490 G HN 0.303 nan 8.290 nan 0.000 0.571 491 G N -0.445 108.253 108.800 -0.169 0.000 2.359 491 G HA2 0.432 4.393 3.960 0.001 0.000 0.293 491 G HA3 0.432 4.393 3.960 0.001 0.000 0.293 491 G C -1.669 172.669 174.900 -0.937 0.000 1.300 491 G CA -0.725 43.737 45.100 -1.063 0.000 0.888 491 G HN 1.192 nan 8.290 nan 0.000 0.541 492 L N 0.628 121.188 121.223 -1.105 0.000 2.265 492 L HA 0.747 5.087 4.340 0.001 0.000 0.288 492 L C -0.951 175.776 176.870 -0.239 0.000 1.058 492 L CA -0.981 53.542 54.840 -0.529 0.000 0.809 492 L CB 0.181 41.957 42.059 -0.471 0.000 1.179 492 L HN 0.469 nan 8.230 nan 0.000 0.429 493 Y N 4.700 124.961 120.300 -0.064 0.000 2.313 493 Y HA 0.557 5.108 4.550 0.001 0.000 0.332 493 Y C 0.342 176.324 175.900 0.137 0.000 1.071 493 Y CA -0.194 57.910 58.100 0.008 0.000 1.169 493 Y CB 1.530 39.963 38.460 -0.045 0.000 1.192 493 Y HN 0.526 nan 8.280 nan 0.000 0.487 494 V N -0.004 120.014 119.914 0.172 0.000 3.102 494 V HA 1.049 5.169 4.120 0.001 0.000 0.312 494 V C -1.047 175.150 176.094 0.171 0.000 1.135 494 V CA -1.242 61.169 62.300 0.186 0.000 1.022 494 V CB 1.770 33.652 31.823 0.099 0.000 1.056 494 V HN 0.864 nan 8.190 nan 0.000 0.436 495 A N 0.849 123.794 122.820 0.208 0.000 2.486 495 A HA 0.729 5.049 4.320 0.001 0.000 0.300 495 A C 0.563 178.317 177.584 0.283 0.000 1.048 495 A CA 0.068 52.245 52.037 0.233 0.000 0.696 495 A CB 1.712 20.869 19.000 0.261 0.000 1.278 495 A HN 1.783 nan 8.150 nan 0.000 0.405 496 T N -1.087 113.630 114.554 0.271 0.000 2.985 496 T HA -0.015 4.336 4.350 0.001 0.000 0.266 496 T C 0.699 175.655 174.700 0.427 0.000 1.076 496 T CA 1.605 63.901 62.100 0.327 0.000 1.135 496 T CB -0.445 68.595 68.868 0.286 0.000 0.890 496 T HN 0.725 nan 8.240 nan 0.000 0.480 497 H N 1.083 120.306 119.070 0.255 0.000 2.782 497 H HA 0.685 5.242 4.556 0.001 0.000 0.285 497 H C 1.260 176.703 175.328 0.191 0.000 1.093 497 H CA -0.322 55.846 56.048 0.201 0.000 1.410 497 H CB 0.828 30.669 29.762 0.132 0.000 1.439 497 H HN 0.142 nan 8.280 nan 0.000 0.469 498 A N 4.110 126.824 122.820 -0.178 0.000 1.948 498 A HA -0.248 4.072 4.320 0.001 0.000 0.220 498 A C 2.177 179.616 177.584 -0.241 0.000 1.177 498 A CA 1.876 53.729 52.037 -0.306 0.000 0.636 498 A CB -0.423 18.211 19.000 -0.610 0.000 0.815 498 A HN 0.807 nan 8.150 nan 0.000 0.449 499 E N 0.145 120.114 120.200 -0.384 0.000 2.153 499 E HA -0.116 4.234 4.350 0.001 0.000 0.194 499 E C 1.670 178.304 176.600 0.056 0.000 0.988 499 E CA 1.537 57.849 56.400 -0.146 0.000 0.811 499 E CB -0.517 29.110 29.700 -0.122 0.000 0.746 499 E HN 0.280 nan 8.360 nan 0.000 0.466 500 V N 0.945 120.939 119.914 0.133 0.000 2.287 500 V HA -0.284 3.836 4.120 0.001 0.000 0.248 500 V C 2.452 178.700 176.094 0.258 0.000 1.053 500 V CA 2.002 64.427 62.300 0.209 0.000 1.027 500 V CB -1.135 30.847 31.823 0.264 0.000 0.646 500 V HN 0.488 nan 8.190 nan 0.000 0.447 501 A N -1.049 121.910 122.820 0.233 0.000 1.933 501 A HA -0.288 4.033 4.320 0.001 0.000 0.218 501 A C 2.256 179.951 177.584 0.186 0.000 1.175 501 A CA 1.901 54.081 52.037 0.238 0.000 0.628 501 A CB -0.914 18.219 19.000 0.222 0.000 0.814 501 A HN 0.708 nan 8.150 nan 0.000 0.444 502 H N -0.072 119.008 119.070 0.017 0.000 2.421 502 H HA -0.118 4.439 4.556 0.001 0.000 0.298 502 H C 2.215 177.522 175.328 -0.035 0.000 1.087 502 H CA 1.552 57.587 56.048 -0.023 0.000 1.330 502 H CB -0.362 29.355 29.762 -0.075 0.000 1.388 502 H HN 0.432 nan 8.280 nan 0.000 0.526 503 G N -0.670 108.124 108.800 -0.009 0.000 2.462 503 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 503 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 503 G C 0.919 175.605 174.900 -0.357 0.000 1.121 503 G CA 0.718 45.687 45.100 -0.219 0.000 0.758 503 G HN 0.453 nan 8.290 nan 0.000 0.559 504 Y N 0.066 120.313 120.300 -0.088 0.000 2.457 504 Y HA 0.497 5.047 4.550 0.001 0.000 0.263 504 Y C 2.014 177.847 175.900 -0.112 0.000 1.164 504 Y CA -0.302 57.739 58.100 -0.097 0.000 1.274 504 Y CB 0.465 38.859 38.460 -0.110 0.000 1.097 504 Y HN 0.181 nan 8.280 nan 0.000 0.523 505 A N 2.192 124.987 122.820 -0.043 0.000 3.118 505 A HA 0.482 4.802 4.320 0.001 0.000 0.256 505 A C 0.299 177.843 177.584 -0.067 0.000 1.667 505 A CA -0.268 51.733 52.037 -0.060 0.000 1.338 505 A CB -1.073 17.863 19.000 -0.106 0.000 1.127 505 A HN 0.450 nan 8.150 nan 0.000 0.634 506 R N -0.503 119.995 120.500 -0.004 0.000 2.690 506 R HA 0.536 4.876 4.340 0.001 0.000 0.269 506 R C -1.446 174.901 176.300 0.079 0.000 1.037 506 R CA -0.992 55.124 56.100 0.026 0.000 0.877 506 R CB 0.661 30.947 30.300 -0.023 0.000 1.255 506 R HN 0.099 nan 8.270 nan 0.000 0.467 507 I N 2.447 123.094 120.570 0.130 0.000 2.588 507 I HA 0.023 4.194 4.170 0.001 0.000 0.283 507 I C 1.292 177.549 176.117 0.233 0.000 1.119 507 I CA 0.141 61.536 61.300 0.159 0.000 1.419 507 I CB 1.013 39.109 38.000 0.162 0.000 1.394 507 I HN 0.802 nan 8.210 nan 0.000 0.562 508 K N 4.353 124.867 120.400 0.189 0.000 2.373 508 K HA 0.301 4.621 4.320 0.001 0.000 0.200 508 K C 0.043 176.806 176.600 0.272 0.000 1.054 508 K CA -0.032 56.358 56.287 0.172 0.000 1.065 508 K CB 0.812 33.356 32.500 0.074 0.000 0.886 508 K HN 0.434 nan 8.250 nan 0.000 0.546 509 E N 1.390 121.739 120.200 0.248 0.000 2.246 509 E HA 0.270 4.621 4.350 0.001 0.000 0.266 509 E C -0.898 175.737 176.600 0.057 0.000 0.880 509 E CA -0.663 55.846 56.400 0.181 0.000 0.762 509 E CB 2.072 31.828 29.700 0.094 0.000 1.180 509 E HN 0.368 nan 8.360 nan 0.000 0.416 510 G N 0.436 109.220 108.800 -0.026 0.000 2.444 510 G HA2 0.253 4.214 3.960 0.001 0.000 0.268 510 G HA3 0.253 4.214 3.960 0.001 0.000 0.268 510 G C 0.722 175.575 174.900 -0.078 0.000 1.203 510 G CA -0.180 44.807 45.100 -0.188 0.000 0.835 510 G HN 0.457 nan 8.290 nan 0.000 0.543 511 T N -0.704 113.798 114.554 -0.087 0.000 3.085 511 T HA 0.379 4.729 4.350 0.001 0.000 0.264 511 T C 1.158 175.819 174.700 -0.065 0.000 1.019 511 T CA 0.318 62.384 62.100 -0.057 0.000 0.910 511 T CB 0.340 69.182 68.868 -0.044 0.000 1.059 511 T HN 0.688 nan 8.240 nan 0.000 0.542 512 G N 1.838 110.593 108.800 -0.076 0.000 2.611 512 G HA2 0.436 4.396 3.960 0.001 0.000 0.273 512 G HA3 0.436 4.396 3.960 0.001 0.000 0.273 512 G C -0.194 174.647 174.900 -0.098 0.000 1.305 512 G CA -0.895 44.159 45.100 -0.076 0.000 1.010 512 G HN 0.731 nan 8.290 nan 0.000 0.509 513 E N -1.364 118.748 120.200 -0.147 0.000 2.413 513 E HA 0.092 4.442 4.350 0.001 0.000 0.263 513 E C -0.840 175.628 176.600 -0.220 0.000 1.015 513 E CA -0.401 55.795 56.400 -0.340 0.000 0.916 513 E CB 0.143 29.519 29.700 -0.539 0.000 0.947 513 E HN 0.539 nan 8.360 nan 0.000 0.440 514 Y N 1.692 121.992 120.300 0.000 0.000 4.668 514 Y HA -0.242 4.308 4.550 0.000 0.000 0.234 514 Y C 1.307 177.215 175.900 0.012 0.000 1.056 514 Y CA 1.171 59.275 58.100 0.007 0.000 2.025 514 Y CB -2.145 36.320 38.460 0.008 0.000 1.613 514 Y HN 1.104 nan 8.280 nan 0.000 0.653 515 G N -0.673 108.181 108.800 0.089 0.000 2.143 515 G HA2 -0.309 3.651 3.960 0.001 0.000 0.249 515 G HA3 -0.309 3.651 3.960 0.001 0.000 0.249 515 G C 0.106 175.042 174.900 0.061 0.000 0.981 515 G CA 0.015 45.157 45.100 0.070 0.000 0.665 515 G HN 0.498 nan 8.290 nan 0.000 0.528 516 L N 2.009 123.262 121.223 0.050 0.000 2.426 516 L HA 0.358 4.699 4.340 0.001 0.000 0.271 516 L C -1.220 175.589 176.870 -0.102 0.000 1.169 516 L CA -1.867 52.980 54.840 0.011 0.000 0.836 516 L CB 0.660 42.744 42.059 0.042 0.000 1.112 516 L HN 0.001 nan 8.230 nan 0.000 0.465 517 P HA 0.084 nan 4.420 nan 0.000 0.275 517 P C -0.413 176.779 177.300 -0.180 0.000 1.228 517 P CA -0.437 62.446 63.100 -0.362 0.000 0.786 517 P CB 0.720 31.986 31.700 -0.724 0.000 0.927 518 T N -0.360 114.109 114.554 -0.141 0.000 2.766 518 T HA 0.136 4.487 4.350 0.001 0.000 0.295 518 T C 1.408 176.066 174.700 -0.070 0.000 1.024 518 T CA -0.307 61.744 62.100 -0.081 0.000 1.018 518 T CB 0.636 69.469 68.868 -0.058 0.000 1.002 518 T HN 0.272 nan 8.240 nan 0.000 0.532 519 R N 1.048 121.524 120.500 -0.040 0.000 2.091 519 R HA -0.028 4.312 4.340 0.001 0.000 0.238 519 R C 2.550 178.836 176.300 -0.024 0.000 1.136 519 R CA 2.114 58.199 56.100 -0.025 0.000 0.959 519 R CB -1.364 28.928 30.300 -0.014 0.000 0.856 519 R HN 0.832 nan 8.270 nan 0.000 0.437 520 A N 0.517 123.324 122.820 -0.022 0.000 1.940 520 A HA -0.190 4.130 4.320 0.001 0.000 0.219 520 A C 1.993 179.571 177.584 -0.010 0.000 1.176 520 A CA 1.847 53.876 52.037 -0.014 0.000 0.631 520 A CB -0.531 18.467 19.000 -0.003 0.000 0.814 520 A HN 0.595 nan 8.150 nan 0.000 0.446 521 E N -0.717 119.464 120.200 -0.030 0.000 2.150 521 E HA -0.139 4.211 4.350 0.001 0.000 0.193 521 E C 2.312 178.890 176.600 -0.037 0.000 0.985 521 E CA 0.843 57.217 56.400 -0.043 0.000 0.814 521 E CB -0.116 29.505 29.700 -0.133 0.000 0.752 521 E HN 0.542 nan 8.360 nan 0.000 0.466 522 R N 0.663 121.137 120.500 -0.043 0.000 2.090 522 R HA -0.082 4.258 4.340 0.001 0.000 0.228 522 R C 1.370 177.693 176.300 0.039 0.000 1.110 522 R CA 1.152 57.263 56.100 0.019 0.000 0.973 522 R CB 0.011 30.320 30.300 0.014 0.000 0.869 522 R HN 0.120 nan 8.270 nan 0.000 0.440 523 D N 0.649 121.057 120.400 0.013 0.000 2.347 523 D HA 0.044 4.684 4.640 0.001 0.000 0.215 523 D C 0.453 176.750 176.300 -0.004 0.000 0.976 523 D CA 0.335 54.339 54.000 0.006 0.000 0.884 523 D CB -0.021 40.775 40.800 -0.007 0.000 0.915 523 D HN 0.160 nan 8.370 nan 0.000 0.526 524 A N 1.062 123.882 122.820 -0.000 0.000 2.448 524 A HA 0.342 4.663 4.320 0.001 0.000 0.239 524 A C 0.497 178.093 177.584 0.021 0.000 1.080 524 A CA 0.101 52.125 52.037 -0.021 0.000 0.779 524 A CB 0.516 19.545 19.000 0.049 0.000 1.026 524 A HN -0.099 nan 8.150 nan 0.000 0.499 525 R N 0.282 120.785 120.500 0.006 0.000 2.686 525 R HA 0.494 4.835 4.340 0.001 0.000 0.283 525 R C 0.469 176.819 176.300 0.083 0.000 0.978 525 R CA -0.058 56.067 56.100 0.042 0.000 0.897 525 R CB 1.483 31.801 30.300 0.030 0.000 1.192 525 R HN 0.952 nan 8.270 nan 0.000 0.457 526 G N 0.331 109.176 108.800 0.074 0.000 2.611 526 G HA2 0.374 4.334 3.960 0.001 0.000 0.273 526 G HA3 0.374 4.334 3.960 0.001 0.000 0.273 526 G C -0.757 174.197 174.900 0.090 0.000 1.305 526 G CA -0.240 44.912 45.100 0.088 0.000 1.010 526 G HN 0.247 nan 8.290 nan 0.000 0.509 527 V N 0.797 120.772 119.914 0.101 0.000 2.638 527 V HA 0.352 4.472 4.120 0.001 0.000 0.306 527 V C -0.242 175.934 176.094 0.136 0.000 1.052 527 V CA -0.760 61.612 62.300 0.121 0.000 0.885 527 V CB 1.907 33.808 31.823 0.131 0.000 0.999 527 V HN 0.608 nan 8.190 nan 0.000 0.424 528 M N 5.567 125.265 119.600 0.163 0.000 2.108 528 M HA 0.527 5.008 4.480 0.001 0.000 0.354 528 M C -0.742 175.735 176.300 0.296 0.000 1.229 528 M CA 0.009 55.439 55.300 0.218 0.000 1.081 528 M CB 0.922 33.635 32.600 0.187 0.000 1.606 528 M HN 0.427 nan 8.290 nan 0.000 0.467 529 L N 3.439 124.872 121.223 0.350 0.000 2.330 529 L HA 0.587 4.928 4.340 0.001 0.000 0.271 529 L C 0.104 177.232 176.870 0.430 0.000 1.013 529 L CA -0.918 54.132 54.840 0.350 0.000 0.816 529 L CB 1.769 44.006 42.059 0.296 0.000 1.287 529 L HN 0.614 nan 8.230 nan 0.000 0.435 530 R N 1.252 121.980 120.500 0.381 0.000 2.338 530 R HA 0.576 4.916 4.340 0.001 0.000 0.317 530 R C -1.178 175.295 176.300 0.288 0.000 0.968 530 R CA -0.672 55.640 56.100 0.354 0.000 0.849 530 R CB 1.996 32.544 30.300 0.414 0.000 1.128 530 R HN 0.267 nan 8.270 nan 0.000 0.448 531 V N 4.358 124.300 119.914 0.046 0.000 2.398 531 V HA 0.365 4.486 4.120 0.001 0.000 0.286 531 V C -0.806 175.188 176.094 -0.168 0.000 1.026 531 V CA -0.664 61.648 62.300 0.020 0.000 0.868 531 V CB 0.885 32.698 31.823 -0.016 0.000 0.982 531 V HN 0.613 nan 8.190 nan 0.000 0.443 532 Y N 4.791 125.114 120.300 0.038 0.000 2.446 532 Y HA 0.738 5.289 4.550 0.001 0.000 0.345 532 Y C 0.283 176.264 175.900 0.135 0.000 0.984 532 Y CA -0.897 57.248 58.100 0.074 0.000 1.058 532 Y CB 2.020 40.532 38.460 0.086 0.000 1.220 532 Y HN 0.632 nan 8.280 nan 0.000 0.455 533 I N -0.010 120.699 120.570 0.232 0.000 2.846 533 I HA 0.727 4.897 4.170 0.001 0.000 0.307 533 I C -3.037 173.144 176.117 0.108 0.000 1.053 533 I CA -3.188 58.219 61.300 0.178 0.000 1.050 533 I CB 2.324 40.317 38.000 -0.011 0.000 1.239 533 I HN 0.248 nan 8.210 nan 0.000 0.439 534 P HA 0.116 nan 4.420 nan 0.000 0.268 534 P C 0.118 177.296 177.300 -0.203 0.000 1.205 534 P CA -0.249 62.663 63.100 -0.313 0.000 0.771 534 P CB 0.587 32.113 31.700 -0.290 0.000 0.858 535 R N 3.196 123.571 120.500 -0.207 0.000 2.139 535 R HA -0.186 4.155 4.340 0.001 0.000 0.243 535 R C 1.721 177.929 176.300 -0.154 0.000 1.145 535 R CA 1.860 57.861 56.100 -0.164 0.000 0.976 535 R CB -1.525 28.694 30.300 -0.134 0.000 0.866 535 R HN 0.388 nan 8.270 nan 0.000 0.449 536 A N 1.167 123.899 122.820 -0.146 0.000 2.024 536 A HA -0.101 4.219 4.320 0.001 0.000 0.220 536 A C 2.129 179.647 177.584 -0.109 0.000 1.164 536 A CA 1.681 53.647 52.037 -0.120 0.000 0.643 536 A CB -0.469 18.460 19.000 -0.117 0.000 0.806 536 A HN 0.432 nan 8.150 nan 0.000 0.451 537 S N -0.281 115.351 115.700 -0.114 0.000 2.474 537 S HA 0.009 4.480 4.470 0.001 0.000 0.235 537 S C 1.512 176.068 174.600 -0.073 0.000 0.997 537 S CA 0.729 58.889 58.200 -0.067 0.000 0.949 537 S CB -0.379 62.804 63.200 -0.027 0.000 0.766 537 S HN 0.565 nan 8.310 nan 0.000 0.517 538 L N 1.211 122.340 121.223 -0.156 0.000 2.353 538 L HA -0.092 4.248 4.340 0.001 0.000 0.220 538 L C 2.461 179.256 176.870 -0.126 0.000 1.133 538 L CA 0.958 55.689 54.840 -0.181 0.000 0.798 538 L CB -0.397 41.520 42.059 -0.235 0.000 0.922 538 L HN 0.362 nan 8.230 nan 0.000 0.445 539 E N 0.882 121.012 120.200 -0.117 0.000 2.265 539 E HA -0.167 4.183 4.350 0.001 0.000 0.196 539 E C 1.107 177.575 176.600 -0.221 0.000 0.996 539 E CA 0.803 57.130 56.400 -0.122 0.000 0.832 539 E CB 0.279 29.935 29.700 -0.073 0.000 0.756 539 E HN 0.414 nan 8.360 nan 0.000 0.491 540 R N -0.414 119.934 120.500 -0.254 0.000 2.748 540 R HA 0.175 4.515 4.340 0.001 0.000 0.395 540 R C -1.055 174.857 176.300 -0.645 0.000 1.128 540 R CA -0.344 55.450 56.100 -0.510 0.000 1.042 540 R CB 0.330 30.587 30.300 -0.071 0.000 1.392 540 R HN -0.023 nan 8.270 nan 0.000 0.582 541 F N 1.367 120.868 119.950 -0.748 0.000 2.307 541 F HA 0.364 4.892 4.527 0.001 0.000 0.369 541 F C -0.696 174.837 175.800 -0.444 0.000 1.076 541 F CA -0.941 56.793 58.000 -0.443 0.000 1.149 541 F CB 0.378 39.227 39.000 -0.251 0.000 1.410 541 F HN -0.012 nan 8.300 nan 0.000 0.481 542 Y N 3.256 123.289 120.300 -0.446 0.000 2.403 542 Y HA 0.675 5.226 4.550 0.001 0.000 0.323 542 Y C 0.237 175.737 175.900 -0.667 0.000 1.226 542 Y CA -0.942 56.752 58.100 -0.676 0.000 1.235 542 Y CB 1.228 38.804 38.460 -1.473 0.000 1.248 542 Y HN 0.366 nan 8.280 nan 0.000 0.489 543 R N 0.075 120.421 120.500 -0.257 0.000 2.698 543 R HA 0.596 4.937 4.340 0.001 0.000 0.275 543 R C -1.490 174.869 176.300 0.098 0.000 1.001 543 R CA -0.521 55.466 56.100 -0.188 0.000 0.896 543 R CB 2.157 32.194 30.300 -0.438 0.000 1.218 543 R HN 0.797 nan 8.270 nan 0.000 0.462 544 T N 0.475 115.146 114.554 0.194 0.000 2.907 544 T HA 0.323 4.674 4.350 0.001 0.000 0.292 544 T C 0.050 174.761 174.700 0.019 0.000 1.043 544 T CA -0.712 61.478 62.100 0.149 0.000 1.003 544 T CB 1.380 70.370 68.868 0.203 0.000 1.084 544 T HN 0.626 nan 8.240 nan 0.000 0.483 545 N N 1.428 120.111 118.700 -0.029 0.000 2.412 545 N HA 0.055 4.796 4.740 0.001 0.000 0.184 545 N C 0.196 175.678 175.510 -0.047 0.000 1.101 545 N CA 0.300 53.327 53.050 -0.038 0.000 0.881 545 N CB 0.200 38.665 38.487 -0.036 0.000 0.969 545 N HN 0.554 nan 8.380 nan 0.000 0.459 546 T N 3.307 117.821 114.554 -0.066 0.000 2.870 546 T HA 0.171 4.521 4.350 0.001 0.000 0.300 546 T C -2.430 172.245 174.700 -0.041 0.000 0.989 546 T CA -0.980 61.081 62.100 -0.066 0.000 1.139 546 T CB 1.228 70.035 68.868 -0.101 0.000 0.920 546 T HN -0.003 nan 8.240 nan 0.000 0.537 547 P HA -0.006 nan 4.420 nan 0.000 0.261 547 P C 0.847 178.111 177.300 -0.062 0.000 1.173 547 P CA -0.213 62.858 63.100 -0.048 0.000 0.760 547 P CB 0.378 32.047 31.700 -0.052 0.000 0.783 548 L N 4.761 125.940 121.223 -0.073 0.000 2.013 548 L HA -0.224 4.117 4.340 0.001 0.000 0.212 548 L C 2.190 178.932 176.870 -0.214 0.000 1.073 548 L CA 1.949 56.734 54.840 -0.092 0.000 0.753 548 L CB -1.102 40.907 42.059 -0.084 0.000 0.890 548 L HN 0.488 nan 8.230 nan 0.000 0.432 549 E N -1.156 118.831 120.200 -0.356 0.000 2.333 549 E HA -0.227 4.123 4.350 0.001 0.000 0.198 549 E C 1.030 177.566 176.600 -0.107 0.000 1.007 549 E CA 1.617 57.751 56.400 -0.444 0.000 0.845 549 E CB -0.774 28.684 29.700 -0.403 0.000 0.766 549 E HN 0.674 nan 8.360 nan 0.000 0.507 550 N N 0.377 119.045 118.700 -0.055 0.000 2.230 550 N HA 0.214 4.955 4.740 0.001 0.000 0.202 550 N C 0.785 176.311 175.510 0.028 0.000 1.119 550 N CA 0.483 53.532 53.050 -0.000 0.000 0.851 550 N CB 0.973 39.446 38.487 -0.024 0.000 0.990 550 N HN 0.229 nan 8.380 nan 0.000 0.497 551 A N 0.140 122.995 122.820 0.058 0.000 2.503 551 A HA 0.117 4.438 4.320 0.001 0.000 0.263 551 A C 1.600 179.216 177.584 0.054 0.000 1.258 551 A CA -0.318 51.745 52.037 0.043 0.000 0.936 551 A CB -0.102 18.897 19.000 -0.003 0.000 1.070 551 A HN 0.256 nan 8.150 nan 0.000 0.522 552 E N 0.780 121.060 120.200 0.134 0.000 2.086 552 E HA -0.291 4.059 4.350 0.001 0.000 0.200 552 E C 1.758 178.308 176.600 -0.083 0.000 1.012 552 E CA 1.801 58.217 56.400 0.026 0.000 0.812 552 E CB -0.114 29.630 29.700 0.073 0.000 0.743 552 E HN 0.738 nan 8.360 nan 0.000 0.453 553 E N -0.898 119.285 120.200 -0.028 0.000 2.077 553 E HA -0.280 4.070 4.350 0.001 0.000 0.193 553 E C 2.070 178.635 176.600 -0.058 0.000 0.989 553 E CA 1.485 57.859 56.400 -0.043 0.000 0.800 553 E CB -0.171 29.525 29.700 -0.007 0.000 0.746 553 E HN 0.390 nan 8.360 nan 0.000 0.452 554 H N 0.249 119.244 119.070 -0.126 0.000 2.353 554 H HA -0.074 4.483 4.556 0.001 0.000 0.300 554 H C 1.981 177.166 175.328 -0.238 0.000 1.090 554 H CA 2.061 58.027 56.048 -0.137 0.000 1.327 554 H CB -0.141 29.559 29.762 -0.102 0.000 1.383 554 H HN 0.155 nan 8.280 nan 0.000 0.508 555 I N -0.276 120.044 120.570 -0.417 0.000 2.179 555 I HA -0.277 3.894 4.170 0.001 0.000 0.242 555 I C 2.254 178.085 176.117 -0.477 0.000 1.088 555 I CA 1.721 62.577 61.300 -0.740 0.000 1.357 555 I CB -0.414 37.085 38.000 -0.836 0.000 1.051 555 I HN 0.337 nan 8.210 nan 0.000 0.409 556 T N -0.405 113.935 114.554 -0.357 0.000 2.746 556 T HA -0.265 4.086 4.350 0.001 0.000 0.267 556 T C 1.840 176.377 174.700 -0.271 0.000 1.039 556 T CA 1.463 63.382 62.100 -0.302 0.000 1.142 556 T CB -0.242 68.500 68.868 -0.211 0.000 0.866 556 T HN 0.260 nan 8.240 nan 0.000 0.444 557 Q N 0.520 120.173 119.800 -0.245 0.000 2.084 557 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 557 Q C 2.219 178.069 176.000 -0.250 0.000 0.978 557 Q CA 1.250 56.929 55.803 -0.207 0.000 0.844 557 Q CB -0.463 28.172 28.738 -0.171 0.000 0.898 557 Q HN 0.347 nan 8.270 nan 0.000 0.426 558 V N 0.988 120.688 119.914 -0.357 0.000 2.323 558 V HA -0.206 3.915 4.120 0.001 0.000 0.244 558 V C 2.126 178.002 176.094 -0.363 0.000 1.041 558 V CA 1.853 63.926 62.300 -0.379 0.000 1.025 558 V CB -0.663 30.891 31.823 -0.449 0.000 0.656 558 V HN 0.636 nan 8.190 nan 0.000 0.451 559 I N -1.611 118.742 120.570 -0.362 0.000 3.059 559 I HA 0.332 4.502 4.170 0.001 0.000 0.270 559 I C 1.559 177.500 176.117 -0.294 0.000 1.238 559 I CA 1.100 62.199 61.300 -0.335 0.000 1.478 559 I CB -0.390 37.360 38.000 -0.417 0.000 1.097 559 I HN 0.418 nan 8.210 nan 0.000 0.455 560 G N 2.275 110.919 108.800 -0.260 0.000 2.143 560 G HA2 -0.287 3.674 3.960 0.001 0.000 0.249 560 G HA3 -0.287 3.674 3.960 0.001 0.000 0.249 560 G C 0.070 174.947 174.900 -0.038 0.000 0.981 560 G CA 0.652 45.682 45.100 -0.117 0.000 0.665 560 G HN 1.033 nan 8.290 nan 0.000 0.528 561 H N -1.981 117.051 119.070 -0.063 0.000 2.981 561 H HA 0.766 5.323 4.556 0.001 0.000 0.327 561 H C 0.105 175.381 175.328 -0.087 0.000 1.342 561 H CA -0.289 55.723 56.048 -0.060 0.000 1.123 561 H CB 0.316 30.053 29.762 -0.040 0.000 1.851 561 H HN 0.635 nan 8.280 nan 0.000 0.531 562 S N 0.701 116.466 115.700 0.108 0.000 2.593 562 S HA 0.274 4.744 4.470 0.001 0.000 0.269 562 S C 0.281 174.914 174.600 0.055 0.000 1.334 562 S CA -0.961 57.243 58.200 0.006 0.000 1.015 562 S CB 0.313 63.506 63.200 -0.011 0.000 0.912 562 S HN 0.581 nan 8.310 nan 0.000 0.541 563 L N 2.338 123.486 121.223 -0.124 0.000 2.499 563 L HA 0.254 4.594 4.340 0.001 0.000 0.281 563 L C -1.449 175.367 176.870 -0.089 0.000 1.234 563 L CA -1.430 53.302 54.840 -0.180 0.000 0.839 563 L CB -0.277 41.505 42.059 -0.461 0.000 1.104 563 L HN 0.613 nan 8.230 nan 0.000 0.500 564 P HA 0.172 nan 4.420 nan 0.000 0.276 564 P C -0.732 176.595 177.300 0.045 0.000 1.261 564 P CA -0.632 62.432 63.100 -0.061 0.000 0.800 564 P CB 0.709 32.415 31.700 0.009 0.000 1.066 565 L N 1.059 122.293 121.223 0.019 0.000 2.485 565 L HA 0.079 4.420 4.340 0.001 0.000 0.275 565 L C 1.905 178.850 176.870 0.125 0.000 1.207 565 L CA 0.237 55.138 54.840 0.101 0.000 0.855 565 L CB -0.133 41.946 42.059 0.034 0.000 1.114 565 L HN 0.449 nan 8.230 nan 0.000 0.485 566 R N 1.599 122.209 120.500 0.184 0.000 1.752 566 R HA 0.147 4.488 4.340 0.001 0.000 0.123 566 R C 0.509 176.890 176.300 0.135 0.000 1.996 566 R CA -0.654 55.517 56.100 0.117 0.000 1.800 566 R CB -0.146 30.171 30.300 0.029 0.000 1.356 566 R HN 0.458 nan 8.270 nan 0.000 0.507 567 N N 2.006 120.793 118.700 0.145 0.000 3.303 567 N HA 0.054 4.795 4.740 0.001 0.000 0.304 567 N C -1.452 174.149 175.510 0.152 0.000 1.302 567 N CA 0.353 53.492 53.050 0.147 0.000 1.213 567 N CB 0.025 38.593 38.487 0.135 0.000 1.481 567 N HN 0.283 nan 8.380 nan 0.000 0.546 568 E N -0.519 119.769 120.200 0.146 0.000 2.433 568 E HA 0.753 5.103 4.350 0.001 0.000 0.278 568 E C -1.313 175.319 176.600 0.054 0.000 0.976 568 E CA -0.939 55.554 56.400 0.156 0.000 0.793 568 E CB 1.619 31.486 29.700 0.279 0.000 1.311 568 E HN 0.221 nan 8.360 nan 0.000 0.460 569 A N 1.176 123.953 122.820 -0.073 0.000 2.454 569 A HA 0.848 5.169 4.320 0.001 0.000 0.302 569 A C -1.717 175.710 177.584 -0.261 0.000 1.079 569 A CA -0.518 51.344 52.037 -0.292 0.000 0.731 569 A CB 0.868 19.413 19.000 -0.759 0.000 1.299 569 A HN 0.470 nan 8.150 nan 0.000 0.413 570 F N 0.376 120.171 119.950 -0.258 0.000 2.556 570 F HA 0.590 5.118 4.527 0.001 0.000 0.314 570 F C 0.167 175.853 175.800 -0.190 0.000 1.106 570 F CA 0.097 58.016 58.000 -0.136 0.000 0.911 570 F CB 2.837 41.824 39.000 -0.021 0.000 1.190 570 F HN 0.544 nan 8.300 nan 0.000 0.448 571 T N 2.461 117.013 114.554 -0.004 0.000 2.856 571 T HA 0.829 5.179 4.350 0.001 0.000 0.283 571 T C -0.389 174.317 174.700 0.010 0.000 1.008 571 T CA -0.771 61.276 62.100 -0.088 0.000 0.997 571 T CB 1.725 70.378 68.868 -0.359 0.000 0.992 571 T HN 0.900 nan 8.240 nan 0.000 0.454 572 G N 2.249 111.048 108.800 -0.002 0.000 2.576 572 G HA2 0.597 4.558 3.960 0.001 0.000 0.290 572 G HA3 0.597 4.558 3.960 0.001 0.000 0.290 572 G C -3.411 171.483 174.900 -0.009 0.000 1.442 572 G CA -1.171 43.931 45.100 0.004 0.000 0.792 572 G HN 0.417 nan 8.290 nan 0.000 0.491 573 P HA 0.119 nan 4.420 nan 0.000 0.265 573 P C 0.486 177.780 177.300 -0.009 0.000 1.187 573 P CA 0.085 63.178 63.100 -0.012 0.000 0.766 573 P CB 0.890 32.577 31.700 -0.021 0.000 0.820 574 E N 1.534 121.739 120.200 0.008 0.000 2.274 574 E HA -0.034 4.317 4.350 0.001 0.000 0.194 574 E C 0.157 176.742 176.600 -0.024 0.000 0.996 574 E CA 0.637 57.040 56.400 0.005 0.000 0.840 574 E CB -0.276 29.454 29.700 0.050 0.000 0.772 574 E HN 0.385 nan 8.360 nan 0.000 0.491 575 S N -1.228 114.460 115.700 -0.020 0.000 2.596 575 S HA 0.741 5.212 4.470 0.001 0.000 0.270 575 S C -0.488 174.096 174.600 -0.027 0.000 1.155 575 S CA -0.875 57.306 58.200 -0.030 0.000 0.827 575 S CB 1.064 64.249 63.200 -0.026 0.000 1.130 575 S HN 0.420 nan 8.310 nan 0.000 0.467 576 A N 0.309 123.111 122.820 -0.029 0.000 2.548 576 A HA 0.528 4.849 4.320 0.001 0.000 0.247 576 A C 1.582 179.152 177.584 -0.023 0.000 1.067 576 A CA 0.528 52.549 52.037 -0.026 0.000 0.757 576 A CB -1.508 17.477 19.000 -0.026 0.000 0.996 576 A HN 2.638 nan 8.150 nan 0.000 0.504 577 G N 1.708 110.495 108.800 -0.023 0.000 2.179 577 G HA2 -0.039 3.922 3.960 0.001 0.000 0.260 577 G HA3 -0.039 3.922 3.960 0.001 0.000 0.260 577 G C 0.895 175.780 174.900 -0.024 0.000 0.977 577 G CA 0.655 45.742 45.100 -0.023 0.000 0.641 577 G HN 1.906 nan 8.290 nan 0.000 0.533 578 G N -0.643 108.144 108.800 -0.020 0.000 2.547 578 G HA2 0.566 4.526 3.960 0.001 0.000 0.291 578 G HA3 0.566 4.526 3.960 0.001 0.000 0.291 578 G C 0.087 174.978 174.900 -0.016 0.000 1.211 578 G CA -0.337 44.754 45.100 -0.015 0.000 0.950 578 G HN 0.265 nan 8.290 nan 0.000 0.504 579 E N 0.138 120.334 120.200 -0.007 0.000 2.392 579 E HA 0.085 4.435 4.350 0.001 0.000 0.256 579 E C -0.399 176.224 176.600 0.038 0.000 1.145 579 E CA -0.189 56.213 56.400 0.002 0.000 0.929 579 E CB 0.668 30.386 29.700 0.031 0.000 0.998 579 E HN 0.330 nan 8.360 nan 0.000 0.442 580 D N 1.252 121.682 120.400 0.050 0.000 2.362 580 D HA 0.080 4.720 4.640 0.001 0.000 0.242 580 D C 0.231 176.587 176.300 0.094 0.000 1.132 580 D CA 0.295 54.324 54.000 0.048 0.000 0.907 580 D CB 0.574 41.395 40.800 0.036 0.000 1.195 580 D HN 0.340 nan 8.370 nan 0.000 0.429 581 E N -1.148 119.099 120.200 0.079 0.000 2.343 581 E HA 0.638 4.988 4.350 0.001 0.000 0.270 581 E C -1.255 175.377 176.600 0.053 0.000 0.895 581 E CA -0.951 55.517 56.400 0.115 0.000 0.767 581 E CB 1.532 31.333 29.700 0.168 0.000 1.248 581 E HN 0.080 nan 8.360 nan 0.000 0.440 582 T N 1.434 116.005 114.554 0.027 0.000 2.812 582 T HA 0.314 4.664 4.350 0.001 0.000 0.282 582 T C -1.141 173.393 174.700 -0.277 0.000 0.990 582 T CA -0.708 61.339 62.100 -0.088 0.000 0.960 582 T CB 1.537 70.392 68.868 -0.022 0.000 0.948 582 T HN 0.398 nan 8.240 nan 0.000 0.438 583 V N 6.067 125.741 119.914 -0.401 0.000 2.350 583 V HA 0.551 4.672 4.120 0.001 0.000 0.276 583 V C -0.582 175.257 176.094 -0.425 0.000 1.028 583 V CA -0.829 61.048 62.300 -0.706 0.000 0.860 583 V CB 0.156 31.533 31.823 -0.742 0.000 0.990 583 V HN 0.818 nan 8.190 nan 0.000 0.453 584 I N 7.596 127.915 120.570 -0.418 0.000 2.297 584 I HA 0.410 4.581 4.170 0.001 0.000 0.291 584 I C 1.271 177.179 176.117 -0.347 0.000 1.033 584 I CA -0.181 60.952 61.300 -0.279 0.000 1.253 584 I CB 1.060 38.970 38.000 -0.150 0.000 1.396 584 I HN 0.706 nan 8.210 nan 0.000 0.476 585 G N 4.648 113.328 108.800 -0.200 0.000 2.484 585 G HA2 -0.067 3.893 3.960 0.001 0.000 0.235 585 G HA3 -0.067 3.893 3.960 0.001 0.000 0.235 585 G C 0.362 175.187 174.900 -0.124 0.000 1.282 585 G CA -0.233 44.769 45.100 -0.163 0.000 0.857 585 G HN 0.830 nan 8.290 nan 0.000 0.571 586 W N -0.045 121.277 121.300 0.037 0.000 2.342 586 W HA -0.068 4.592 4.660 0.001 0.000 0.297 586 W C 2.083 178.610 176.519 0.013 0.000 1.213 586 W CA 0.744 58.101 57.345 0.021 0.000 1.251 586 W CB 0.173 29.641 29.460 0.013 0.000 1.136 586 W HN 0.469 nan 8.180 nan 0.000 0.526 587 D N -0.413 120.130 120.400 0.239 0.000 2.218 587 D HA -0.206 4.435 4.640 0.001 0.000 0.204 587 D C 1.956 178.384 176.300 0.214 0.000 0.976 587 D CA 1.486 55.593 54.000 0.178 0.000 0.853 587 D CB -0.528 40.364 40.800 0.154 0.000 0.939 587 D HN 0.233 nan 8.370 nan 0.000 0.481 588 M N 0.120 119.841 119.600 0.201 0.000 2.216 588 M HA -0.004 4.477 4.480 0.001 0.000 0.264 588 M C 2.010 178.442 176.300 0.220 0.000 1.080 588 M CA 1.113 56.562 55.300 0.249 0.000 1.153 588 M CB 0.171 32.873 32.600 0.169 0.000 1.356 588 M HN -0.033 nan 8.290 nan 0.000 0.432 589 A N 1.336 124.240 122.820 0.139 0.000 1.972 589 A HA -0.147 4.173 4.320 0.001 0.000 0.219 589 A C 1.966 179.638 177.584 0.147 0.000 1.169 589 A CA 1.694 53.808 52.037 0.128 0.000 0.635 589 A CB -1.330 17.699 19.000 0.049 0.000 0.810 589 A HN 0.814 nan 8.150 nan 0.000 0.446 590 I N -3.720 116.895 120.570 0.076 0.000 2.850 590 I HA -0.183 3.988 4.170 0.001 0.000 0.266 590 I C 1.540 177.551 176.117 -0.177 0.000 1.257 590 I CA 1.691 62.946 61.300 -0.075 0.000 1.465 590 I CB -0.717 37.179 38.000 -0.174 0.000 1.091 590 I HN 0.362 nan 8.210 nan 0.000 0.467 591 H N 1.108 120.254 119.070 0.128 0.000 2.551 591 H HA 0.539 5.095 4.556 0.001 0.000 0.271 591 H C 1.180 176.616 175.328 0.180 0.000 0.984 591 H CA 0.111 56.235 56.048 0.127 0.000 1.164 591 H CB 0.252 30.069 29.762 0.092 0.000 1.437 591 H HN 0.463 nan 8.280 nan 0.000 0.550 592 A N 0.895 123.858 122.820 0.239 0.000 2.257 592 A HA 0.544 4.865 4.320 0.001 0.000 0.289 592 A C -0.367 177.320 177.584 0.172 0.000 1.095 592 A CA -0.392 51.784 52.037 0.231 0.000 0.836 592 A CB 0.715 19.813 19.000 0.163 0.000 1.111 592 A HN 0.104 nan 8.150 nan 0.000 0.497 593 V N -0.137 119.856 119.914 0.131 0.000 2.709 593 V HA 0.664 4.785 4.120 0.001 0.000 0.308 593 V C 0.112 176.269 176.094 0.103 0.000 1.062 593 V CA -0.219 62.090 62.300 0.015 0.000 0.901 593 V CB 1.564 33.230 31.823 -0.262 0.000 1.003 593 V HN 1.269 nan 8.190 nan 0.000 0.425 594 A N 5.943 128.810 122.820 0.079 0.000 2.331 594 A HA 0.960 5.280 4.320 0.001 0.000 0.320 594 A C -0.679 176.963 177.584 0.096 0.000 1.138 594 A CA -0.539 51.579 52.037 0.135 0.000 0.790 594 A CB 0.932 19.996 19.000 0.106 0.000 1.206 594 A HN 1.057 nan 8.150 nan 0.000 0.470 595 I N -0.207 120.468 120.570 0.174 0.000 2.689 595 I HA 0.694 4.864 4.170 0.001 0.000 0.299 595 I C -2.960 173.245 176.117 0.147 0.000 1.059 595 I CA -3.024 58.333 61.300 0.095 0.000 1.055 595 I CB 2.416 40.478 38.000 0.103 0.000 1.243 595 I HN 0.233 nan 8.210 nan 0.000 0.425 596 P HA 0.065 nan 4.420 nan 0.000 0.268 596 P C -0.336 177.187 177.300 0.372 0.000 1.205 596 P CA 0.074 63.208 63.100 0.057 0.000 0.771 596 P CB 0.837 32.365 31.700 -0.286 0.000 0.858 597 S N 0.773 116.717 115.700 0.406 0.000 2.645 597 S HA 0.230 4.701 4.470 0.001 0.000 0.266 597 S C 1.303 176.183 174.600 0.468 0.000 1.258 597 S CA 0.128 58.613 58.200 0.475 0.000 0.990 597 S CB -0.008 63.482 63.200 0.483 0.000 0.967 597 S HN 0.582 nan 8.310 nan 0.000 0.556 598 T N 0.505 115.285 114.554 0.377 0.000 3.081 598 T HA 0.302 4.652 4.350 0.001 0.000 0.250 598 T C 0.662 175.474 174.700 0.186 0.000 1.100 598 T CA -0.021 62.251 62.100 0.286 0.000 1.038 598 T CB -0.622 68.362 68.868 0.192 0.000 0.962 598 T HN 0.510 nan 8.240 nan 0.000 0.516 599 I N 3.336 124.002 120.570 0.160 0.000 2.587 599 I HA 0.219 4.390 4.170 0.001 0.000 0.284 599 I C -2.203 173.983 176.117 0.115 0.000 1.134 599 I CA -2.246 59.099 61.300 0.075 0.000 1.410 599 I CB 0.262 38.243 38.000 -0.033 0.000 1.392 599 I HN -0.007 nan 8.210 nan 0.000 0.545 600 P HA 0.028 nan 4.420 nan 0.000 0.268 600 P C 0.352 177.762 177.300 0.182 0.000 1.208 600 P CA -0.076 63.101 63.100 0.128 0.000 0.777 600 P CB 0.529 32.291 31.700 0.103 0.000 0.875 601 G N 1.348 110.227 108.800 0.132 0.000 2.588 601 G HA2 0.089 4.050 3.960 0.001 0.000 0.278 601 G HA3 0.089 4.050 3.960 0.001 0.000 0.278 601 G C 0.124 175.009 174.900 -0.025 0.000 1.307 601 G CA -0.192 44.943 45.100 0.057 0.000 1.016 601 G HN 0.462 nan 8.290 nan 0.000 0.503 602 N N -1.136 117.393 118.700 -0.286 0.000 2.593 602 N HA 0.687 5.427 4.740 0.001 0.000 0.304 602 N C -0.214 175.248 175.510 -0.080 0.000 1.296 602 N CA 0.197 53.062 53.050 -0.308 0.000 0.950 602 N CB 1.570 39.722 38.487 -0.558 0.000 1.127 602 N HN 0.747 nan 8.380 nan 0.000 0.587 603 A N -1.106 121.687 122.820 -0.046 0.000 2.594 603 A HA 0.307 4.627 4.320 0.001 0.000 0.291 603 A C -0.024 177.588 177.584 0.047 0.000 1.105 603 A CA -0.575 51.482 52.037 0.033 0.000 0.694 603 A CB 0.075 19.106 19.000 0.052 0.000 1.291 603 A HN 0.678 nan 8.150 nan 0.000 0.410 604 Y N 0.673 120.972 120.300 -0.002 0.000 2.102 604 Y HA -0.160 4.391 4.550 0.001 0.000 0.280 604 Y C 0.784 176.681 175.900 -0.005 0.000 1.178 604 Y CA 2.634 60.733 58.100 -0.001 0.000 1.146 604 Y CB 0.048 38.516 38.460 0.012 0.000 0.968 604 Y HN 0.677 nan 8.280 nan 0.000 0.504 605 E N 2.152 122.371 120.200 0.033 0.000 2.105 605 E HA 0.077 4.428 4.350 0.001 0.000 0.285 605 E C -0.463 176.115 176.600 -0.037 0.000 1.055 605 E CA -0.262 56.116 56.400 -0.038 0.000 0.843 605 E CB 0.453 30.188 29.700 0.058 0.000 1.067 605 E HN 0.338 nan 8.360 nan 0.000 0.398 606 E N 3.127 123.281 120.200 -0.077 0.000 2.392 606 E HA 0.141 4.492 4.350 0.001 0.000 0.264 606 E C -0.243 176.357 176.600 0.001 0.000 1.024 606 E CA 0.242 56.612 56.400 -0.050 0.000 0.903 606 E CB 0.874 30.531 29.700 -0.072 0.000 0.963 606 E HN 0.346 nan 8.360 nan 0.000 0.432 607 L N 0.965 122.215 121.223 0.045 0.000 2.341 607 L HA 0.536 4.876 4.340 0.001 0.000 0.267 607 L C -0.052 176.897 176.870 0.132 0.000 1.009 607 L CA -1.113 53.775 54.840 0.079 0.000 0.819 607 L CB 1.781 43.898 42.059 0.097 0.000 1.323 607 L HN 0.510 nan 8.230 nan 0.000 0.425 608 A N 1.874 124.725 122.820 0.052 0.000 2.371 608 A HA 0.393 4.714 4.320 0.001 0.000 0.257 608 A C -0.191 177.316 177.584 -0.129 0.000 1.089 608 A CA -0.268 51.761 52.037 -0.013 0.000 0.794 608 A CB 0.342 19.321 19.000 -0.035 0.000 1.029 608 A HN 0.707 nan 8.150 nan 0.000 0.488 609 I N 0.946 121.287 120.570 -0.382 0.000 2.813 609 I HA -0.028 4.143 4.170 0.001 0.000 0.287 609 I C 0.045 175.986 176.117 -0.293 0.000 1.196 609 I CA 0.082 60.986 61.300 -0.659 0.000 1.421 609 I CB 0.501 38.072 38.000 -0.715 0.000 1.365 609 I HN 0.682 nan 8.210 nan 0.000 0.591 610 D N 7.218 127.478 120.400 -0.232 0.000 2.402 610 D HA 0.013 4.654 4.640 0.001 0.000 0.235 610 D C 0.935 177.158 176.300 -0.129 0.000 1.226 610 D CA -0.005 53.919 54.000 -0.126 0.000 0.918 610 D CB 0.746 41.503 40.800 -0.072 0.000 1.043 610 D HN 0.439 nan 8.370 nan 0.000 0.506 611 E N 2.808 122.941 120.200 -0.111 0.000 2.153 611 E HA -0.218 4.133 4.350 0.001 0.000 0.194 611 E C 1.384 177.935 176.600 -0.081 0.000 0.988 611 E CA 0.654 56.996 56.400 -0.097 0.000 0.811 611 E CB 0.134 29.791 29.700 -0.071 0.000 0.746 611 E HN 0.747 nan 8.360 nan 0.000 0.466 612 E N 0.808 120.965 120.200 -0.072 0.000 2.077 612 E HA -0.164 4.186 4.350 0.001 0.000 0.193 612 E C 1.999 178.549 176.600 -0.084 0.000 0.989 612 E CA 1.101 57.458 56.400 -0.070 0.000 0.800 612 E CB -0.010 29.655 29.700 -0.058 0.000 0.746 612 E HN 0.176 nan 8.360 nan 0.000 0.452 613 A N 0.486 123.261 122.820 -0.075 0.000 1.898 613 A HA -0.108 4.213 4.320 0.001 0.000 0.216 613 A C 2.400 179.939 177.584 -0.075 0.000 1.181 613 A CA 1.337 53.334 52.037 -0.066 0.000 0.620 613 A CB -0.609 18.370 19.000 -0.034 0.000 0.819 613 A HN 0.225 nan 8.150 nan 0.000 0.442 614 V N 0.008 119.865 119.914 -0.094 0.000 2.287 614 V HA -0.285 3.835 4.120 0.001 0.000 0.248 614 V C 3.058 179.112 176.094 -0.067 0.000 1.053 614 V CA 2.058 64.302 62.300 -0.092 0.000 1.027 614 V CB -1.320 30.425 31.823 -0.129 0.000 0.646 614 V HN 0.611 nan 8.190 nan 0.000 0.447 615 A N -0.369 122.403 122.820 -0.080 0.000 1.902 615 A HA -0.273 4.048 4.320 0.001 0.000 0.217 615 A C 2.327 179.830 177.584 -0.135 0.000 1.181 615 A CA 2.194 54.182 52.037 -0.083 0.000 0.623 615 A CB -0.516 18.439 19.000 -0.076 0.000 0.818 615 A HN 0.527 nan 8.150 nan 0.000 0.443 616 K N -0.258 120.029 120.400 -0.189 0.000 2.103 616 K HA -0.161 4.160 4.320 0.001 0.000 0.207 616 K C 1.620 177.958 176.600 -0.437 0.000 1.048 616 K CA 1.745 57.812 56.287 -0.367 0.000 0.930 616 K CB -0.119 32.130 32.500 -0.418 0.000 0.716 616 K HN 0.611 nan 8.250 nan 0.000 0.444 617 E N -0.140 119.947 120.200 -0.189 0.000 2.489 617 E HA -0.110 4.240 4.350 0.001 0.000 0.193 617 E C 1.670 178.243 176.600 -0.045 0.000 1.057 617 E CA -0.074 56.312 56.400 -0.024 0.000 0.866 617 E CB 0.322 30.090 29.700 0.113 0.000 0.916 617 E HN 0.367 nan 8.360 nan 0.000 0.500 618 Q N 1.050 120.816 119.800 -0.058 0.000 2.077 618 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 618 Q C 2.162 178.134 176.000 -0.047 0.000 0.989 618 Q CA 2.245 58.031 55.803 -0.027 0.000 0.853 618 Q CB -0.095 28.630 28.738 -0.021 0.000 0.907 618 Q HN 0.247 nan 8.270 nan 0.000 0.418 619 S N 0.521 116.186 115.700 -0.057 0.000 2.419 619 S HA -0.139 4.332 4.470 0.001 0.000 0.233 619 S C 1.734 176.285 174.600 -0.080 0.000 1.016 619 S CA 1.081 59.255 58.200 -0.044 0.000 0.974 619 S CB -0.661 62.523 63.200 -0.026 0.000 0.786 619 S HN 0.622 nan 8.310 nan 0.000 0.492 620 I N -1.650 118.814 120.570 -0.177 0.000 3.891 620 I HA 0.456 4.626 4.170 0.001 0.000 0.331 620 I C 0.132 175.940 176.117 -0.515 0.000 1.406 620 I CA -0.386 60.669 61.300 -0.409 0.000 1.139 620 I CB 0.358 37.874 38.000 -0.807 0.000 1.056 620 I HN 0.067 nan 8.210 nan 0.000 0.399 621 S N 0.015 115.502 115.700 -0.354 0.000 2.902 621 S HA 0.181 4.651 4.470 0.001 0.000 0.250 621 S C 0.461 175.076 174.600 0.026 0.000 1.046 621 S CA -0.327 57.570 58.200 -0.504 0.000 1.069 621 S CB 0.257 63.196 63.200 -0.435 0.000 0.967 621 S HN 0.519 nan 8.310 nan 0.000 0.530 622 T N 2.562 117.159 114.554 0.073 0.000 2.860 622 T HA 0.201 4.552 4.350 0.001 0.000 0.299 622 T C 0.202 175.017 174.700 0.191 0.000 1.045 622 T CA -0.019 62.160 62.100 0.131 0.000 1.071 622 T CB 0.263 69.178 68.868 0.079 0.000 0.985 622 T HN 0.222 nan 8.240 nan 0.000 0.537 623 K N 4.373 124.867 120.400 0.158 0.000 2.448 623 K HA 0.165 4.485 4.320 0.001 0.000 0.278 623 K C -1.968 174.611 176.600 -0.036 0.000 1.009 623 K CA -1.077 55.282 56.287 0.121 0.000 0.995 623 K CB 0.302 32.921 32.500 0.198 0.000 0.917 623 K HN 0.521 nan 8.250 nan 0.000 0.481 624 P HA 0.135 nan 4.420 nan 0.000 0.274 624 P C -2.595 174.373 177.300 -0.552 0.000 1.246 624 P CA -1.397 61.473 63.100 -0.384 0.000 0.795 624 P CB -0.160 31.200 31.700 -0.567 0.000 1.006 625 P HA 0.177 nan 4.420 nan 0.000 0.275 625 P C -1.103 175.944 177.300 -0.422 0.000 1.227 625 P CA 0.365 63.280 63.100 -0.308 0.000 0.781 625 P CB 0.198 31.801 31.700 -0.162 0.000 0.906 626 Y N 0.535 120.859 120.300 0.039 0.000 2.509 626 Y HA 0.342 4.893 4.550 0.001 0.000 0.341 626 Y C 0.957 176.857 175.900 -0.001 0.000 1.038 626 Y CA -0.868 57.258 58.100 0.042 0.000 1.089 626 Y CB 1.515 40.002 38.460 0.045 0.000 1.241 626 Y HN 0.066 nan 8.280 nan 0.000 0.468 627 K N 2.830 123.305 120.400 0.125 0.000 2.273 627 K HA 0.255 4.575 4.320 0.001 0.000 0.287 627 K C -0.512 176.188 176.600 0.165 0.000 1.089 627 K CA -0.126 56.216 56.287 0.093 0.000 0.909 627 K CB 1.161 33.661 32.500 -0.001 0.000 1.123 627 K HN 0.840 nan 8.250 nan 0.000 0.473 628 E N 0.000 120.290 120.200 0.149 0.000 2.725 628 E HA 0.000 4.351 4.350 0.001 0.000 0.291 628 E CA 0.000 56.486 56.400 0.144 0.000 0.976 628 E CB 0.000 29.770 29.700 0.117 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440