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 1z0w_1_A DATA FIRST_RESID 416 DATA SEQUENCE YKLFITEGYE VGRVNGLAVI GESAGIVLPI IAEVTPSMXX XEGRVIATGR DATA SEQUENCE LQEIAREAVM NVSAIIKKYT GRDISNMDVH IQFVGTYEGV EGDSASISIA DATA SEQUENCE TAVISAIEGI PVDQSVAMTG SLSVKGEVLP VGGVTQKIEA AIQAGLKKVI DATA SEQUENCE IPKDNIDDVL LDAEHEGKIE VIPVSRINEV LEHVLEDGKK KNRLMSKFKE DATA SEQUENCE LELAAV 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 416 Y HA 0.000 nan 4.550 nan 0.000 0.201 416 Y C 0.000 175.811 175.900 -0.148 0.000 1.272 416 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 416 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 417 K N 3.190 123.477 120.400 -0.189 0.000 2.350 417 K HA 0.664 4.986 4.320 0.003 0.000 0.241 417 K C -0.523 175.898 176.600 -0.298 0.000 0.994 417 K CA -1.006 54.994 56.287 -0.479 0.000 0.839 417 K CB 2.548 34.533 32.500 -0.857 0.000 1.244 417 K HN 0.708 nan 8.250 nan 0.000 0.443 418 L N 0.729 121.693 121.223 -0.431 0.000 2.585 418 L HA 0.225 4.567 4.340 0.003 0.000 0.226 418 L C -0.158 176.645 176.870 -0.111 0.000 1.113 418 L CA 0.127 54.875 54.840 -0.154 0.000 0.876 418 L CB -0.325 41.727 42.059 -0.012 0.000 1.072 418 L HN 0.599 nan 8.230 nan 0.000 0.468 419 F N -0.975 119.008 119.950 0.055 0.000 2.538 419 F HA 0.660 5.189 4.527 0.002 0.000 0.325 419 F C -0.230 175.587 175.800 0.028 0.000 1.066 419 F CA -1.781 56.243 58.000 0.039 0.000 0.946 419 F CB 0.441 39.462 39.000 0.034 0.000 1.199 419 F HN -0.287 nan 8.300 nan 0.000 0.473 420 I N 1.247 121.963 120.570 0.244 0.000 2.385 420 I HA 0.296 4.468 4.170 0.003 0.000 0.294 420 I C 0.822 177.051 176.117 0.188 0.000 0.988 420 I CA -0.304 61.095 61.300 0.165 0.000 1.265 420 I CB 2.036 40.089 38.000 0.088 0.000 1.388 420 I HN 0.912 nan 8.210 nan 0.000 0.480 421 T N 0.126 114.768 114.554 0.147 0.000 3.044 421 T HA 0.330 4.682 4.350 0.003 0.000 0.260 421 T C 0.206 174.914 174.700 0.014 0.000 1.019 421 T CA -0.234 61.917 62.100 0.084 0.000 0.921 421 T CB 0.077 69.006 68.868 0.102 0.000 1.053 421 T HN 0.647 nan 8.240 nan 0.000 0.533 422 E N -0.392 119.812 120.200 0.007 0.000 2.392 422 E HA 0.518 4.870 4.350 0.003 0.000 0.279 422 E C -0.436 176.148 176.600 -0.026 0.000 0.964 422 E CA -0.268 56.117 56.400 -0.024 0.000 0.777 422 E CB 1.581 31.285 29.700 0.007 0.000 1.249 422 E HN 0.475 nan 8.360 nan 0.000 0.449 423 G N 0.767 109.532 108.800 -0.058 0.000 2.592 423 G HA2 -0.167 3.795 3.960 0.003 0.000 0.684 423 G HA3 -0.167 3.795 3.960 0.003 0.000 0.684 423 G C -1.828 173.002 174.900 -0.118 0.000 1.291 423 G CA -0.628 44.485 45.100 0.021 0.000 0.891 423 G HN 0.360 nan 8.290 nan 0.000 0.544 424 Y N 0.448 120.764 120.300 0.026 0.000 2.361 424 Y HA 0.655 5.207 4.550 0.003 0.000 0.337 424 Y C 0.184 176.098 175.900 0.024 0.000 0.965 424 Y CA -0.687 57.428 58.100 0.025 0.000 1.091 424 Y CB 2.352 40.824 38.460 0.021 0.000 1.182 424 Y HN 0.493 nan 8.280 nan 0.000 0.450 425 E N 2.252 122.537 120.200 0.142 0.000 2.292 425 E HA 0.355 4.707 4.350 0.003 0.000 0.272 425 E C -1.194 175.455 176.600 0.083 0.000 0.881 425 E CA -0.843 55.613 56.400 0.093 0.000 0.754 425 E CB 3.006 32.741 29.700 0.058 0.000 1.201 425 E HN 0.330 nan 8.360 nan 0.000 0.425 426 V N 1.416 121.370 119.914 0.067 0.000 2.572 426 V HA 0.306 4.428 4.120 0.003 0.000 0.291 426 V C 1.429 177.546 176.094 0.039 0.000 1.039 426 V CA 1.313 63.645 62.300 0.054 0.000 1.055 426 V CB 0.740 32.588 31.823 0.042 0.000 0.969 426 V HN 1.007 nan 8.190 nan 0.000 0.482 427 G N 4.185 113.007 108.800 0.037 0.000 2.162 427 G HA2 -0.280 3.682 3.960 0.003 0.000 0.260 427 G HA3 -0.280 3.682 3.960 0.003 0.000 0.260 427 G C 0.253 175.162 174.900 0.014 0.000 0.976 427 G CA 0.533 45.647 45.100 0.023 0.000 0.655 427 G HN 0.776 nan 8.290 nan 0.000 0.533 428 R N -0.417 120.096 120.500 0.022 0.000 2.513 428 R HA 0.661 5.003 4.340 0.003 0.000 0.301 428 R C -1.012 175.298 176.300 0.018 0.000 0.968 428 R CA -0.554 55.557 56.100 0.019 0.000 0.872 428 R CB 1.923 32.241 30.300 0.029 0.000 1.177 428 R HN 0.160 nan 8.270 nan 0.000 0.444 429 V N 3.777 123.700 119.914 0.014 0.000 2.709 429 V HA 0.308 4.430 4.120 0.003 0.000 0.308 429 V C -0.701 175.405 176.094 0.021 0.000 1.062 429 V CA -1.151 61.155 62.300 0.010 0.000 0.901 429 V CB 2.215 34.040 31.823 0.004 0.000 1.003 429 V HN 0.761 nan 8.190 nan 0.000 0.425 430 N N 3.573 122.278 118.700 0.009 0.000 2.605 430 N HA 0.259 5.001 4.740 0.003 0.000 0.258 430 N C 0.403 175.909 175.510 -0.006 0.000 1.156 430 N CA 0.188 53.241 53.050 0.005 0.000 1.008 430 N CB 1.537 40.002 38.487 -0.037 0.000 1.354 430 N HN 0.931 nan 8.380 nan 0.000 0.509 431 G N 0.683 109.497 108.800 0.024 0.000 2.616 431 G HA2 0.572 4.534 3.960 0.003 0.000 0.268 431 G HA3 0.572 4.534 3.960 0.003 0.000 0.268 431 G C -0.241 174.667 174.900 0.014 0.000 1.213 431 G CA -0.402 44.713 45.100 0.025 0.000 0.926 431 G HN 0.419 nan 8.290 nan 0.000 0.523 432 L N -0.367 120.860 121.223 0.007 0.000 2.401 432 L HA 0.765 5.107 4.340 0.003 0.000 0.266 432 L C 0.233 177.101 176.870 -0.004 0.000 0.991 432 L CA -0.806 54.025 54.840 -0.015 0.000 0.818 432 L CB 2.152 44.187 42.059 -0.039 0.000 1.321 432 L HN 0.766 nan 8.230 nan 0.000 0.413 433 A N 1.978 124.784 122.820 -0.023 0.000 2.524 433 A HA 0.932 5.254 4.320 0.003 0.000 0.289 433 A C -1.512 176.032 177.584 -0.066 0.000 1.248 433 A CA -0.558 51.461 52.037 -0.030 0.000 0.712 433 A CB 1.894 20.886 19.000 -0.013 0.000 1.312 433 A HN 0.311 nan 8.150 nan 0.000 0.441 434 V N 0.569 120.440 119.914 -0.071 0.000 2.769 434 V HA 0.635 4.757 4.120 0.003 0.000 0.312 434 V C -0.624 175.407 176.094 -0.106 0.000 1.061 434 V CA -0.345 61.904 62.300 -0.085 0.000 0.931 434 V CB 1.597 33.382 31.823 -0.063 0.000 1.010 434 V HN 0.868 nan 8.190 nan 0.000 0.433 435 I N 0.636 121.133 120.570 -0.123 0.000 2.646 435 I HA 0.984 5.155 4.170 0.003 0.000 0.299 435 I C 0.614 176.686 176.117 -0.076 0.000 1.036 435 I CA -0.151 61.079 61.300 -0.118 0.000 1.074 435 I CB 1.735 39.622 38.000 -0.188 0.000 1.258 435 I HN 0.936 nan 8.210 nan 0.000 0.430 436 G N 3.740 112.509 108.800 -0.053 0.000 2.564 436 G HA2 -0.305 3.656 3.960 0.003 0.000 0.273 436 G HA3 -0.305 3.656 3.960 0.003 0.000 0.273 436 G C 0.413 175.290 174.900 -0.038 0.000 1.242 436 G CA 0.834 45.911 45.100 -0.038 0.000 0.951 436 G HN 0.948 nan 8.290 nan 0.000 0.564 437 E N -0.875 119.305 120.200 -0.034 0.000 2.190 437 E HA 0.187 4.539 4.350 0.003 0.000 0.191 437 E C 2.378 178.955 176.600 -0.039 0.000 0.978 437 E CA 1.339 57.720 56.400 -0.033 0.000 0.839 437 E CB 0.052 29.736 29.700 -0.027 0.000 0.787 437 E HN 0.462 nan 8.360 nan 0.000 0.473 438 S N -1.115 114.559 115.700 -0.044 0.000 2.769 438 S HA 0.335 4.807 4.470 0.003 0.000 0.258 438 S C 0.213 174.779 174.600 -0.058 0.000 1.080 438 S CA 0.162 58.333 58.200 -0.048 0.000 0.943 438 S CB 0.517 63.691 63.200 -0.042 0.000 0.893 438 S HN 0.222 nan 8.310 nan 0.000 0.490 439 A N 1.668 124.450 122.820 -0.062 0.000 2.440 439 A HA 0.630 4.952 4.320 0.003 0.000 0.251 439 A C 0.688 178.219 177.584 -0.088 0.000 1.089 439 A CA 0.251 52.245 52.037 -0.071 0.000 0.779 439 A CB -0.176 18.781 19.000 -0.071 0.000 1.022 439 A HN 0.573 nan 8.150 nan 0.000 0.492 440 G N 0.531 109.280 108.800 -0.085 0.000 2.476 440 G HA2 0.574 4.536 3.960 0.003 0.000 0.286 440 G HA3 0.574 4.536 3.960 0.003 0.000 0.286 440 G C -0.213 174.621 174.900 -0.110 0.000 1.177 440 G CA -0.235 44.810 45.100 -0.091 0.000 0.870 440 G HN 1.359 nan 8.290 nan 0.000 0.528 441 I N -1.800 118.698 120.570 -0.120 0.000 2.894 441 I HA 0.600 4.771 4.170 0.003 0.000 0.302 441 I C -0.665 175.407 176.117 -0.074 0.000 1.188 441 I CA -1.377 59.846 61.300 -0.128 0.000 1.014 441 I CB 2.285 40.121 38.000 -0.273 0.000 1.242 441 I HN 0.257 nan 8.210 nan 0.000 0.430 442 V N 4.616 124.499 119.914 -0.051 0.000 2.488 442 V HA 0.242 4.363 4.120 0.003 0.000 0.277 442 V C -0.190 175.968 176.094 0.108 0.000 1.046 442 V CA -0.207 62.068 62.300 -0.042 0.000 0.986 442 V CB 1.105 32.786 31.823 -0.237 0.000 0.989 442 V HN 0.548 nan 8.190 nan 0.000 0.475 443 L N 9.408 130.700 121.223 0.115 0.000 2.408 443 L HA 0.584 4.926 4.340 0.003 0.000 0.257 443 L C -2.523 174.461 176.870 0.190 0.000 1.053 443 L CA -1.883 53.081 54.840 0.207 0.000 0.922 443 L CB 1.337 43.514 42.059 0.197 0.000 1.261 443 L HN 0.397 nan 8.230 nan 0.000 0.458 444 P HA 0.237 nan 4.420 nan 0.000 0.271 444 P C -0.884 176.480 177.300 0.106 0.000 1.216 444 P CA -0.027 63.160 63.100 0.144 0.000 0.776 444 P CB 0.706 32.509 31.700 0.172 0.000 0.881 445 I N 3.682 124.270 120.570 0.030 0.000 2.474 445 I HA 0.426 4.598 4.170 0.003 0.000 0.294 445 I C 0.272 176.355 176.117 -0.055 0.000 1.005 445 I CA -0.675 60.578 61.300 -0.078 0.000 1.113 445 I CB 1.262 39.185 38.000 -0.127 0.000 1.289 445 I HN 0.244 nan 8.210 nan 0.000 0.436 446 I N 4.508 125.030 120.570 -0.080 0.000 2.436 446 I HA 0.675 4.847 4.170 0.003 0.000 0.289 446 I C 0.002 176.083 176.117 -0.059 0.000 1.010 446 I CA -0.607 60.667 61.300 -0.043 0.000 1.098 446 I CB 2.091 40.081 38.000 -0.016 0.000 1.266 446 I HN 0.654 nan 8.210 nan 0.000 0.434 447 A N 4.652 127.454 122.820 -0.031 0.000 2.374 447 A HA 0.872 5.194 4.320 0.003 0.000 0.317 447 A C -0.982 176.609 177.584 0.010 0.000 1.094 447 A CA -0.452 51.578 52.037 -0.012 0.000 0.765 447 A CB 2.012 21.004 19.000 -0.013 0.000 1.268 447 A HN 0.667 nan 8.150 nan 0.000 0.438 448 E N 0.017 120.240 120.200 0.037 0.000 2.340 448 E HA 0.586 4.938 4.350 0.003 0.000 0.273 448 E C -1.288 175.355 176.600 0.073 0.000 0.891 448 E CA -0.471 55.944 56.400 0.025 0.000 0.757 448 E CB 2.104 31.782 29.700 -0.037 0.000 1.231 448 E HN 1.178 nan 8.360 nan 0.000 0.439 449 V N 0.690 120.636 119.914 0.053 0.000 2.680 449 V HA 0.967 5.088 4.120 0.003 0.000 0.309 449 V C -0.413 175.714 176.094 0.055 0.000 1.052 449 V CA -0.043 62.301 62.300 0.073 0.000 0.908 449 V CB 1.398 33.252 31.823 0.053 0.000 1.001 449 V HN 0.827 nan 8.190 nan 0.000 0.431 450 T N 1.509 116.110 114.554 0.077 0.000 2.896 450 T HA 0.779 5.131 4.350 0.003 0.000 0.297 450 T C -3.165 171.565 174.700 0.051 0.000 1.108 450 T CA -2.190 59.941 62.100 0.053 0.000 1.004 450 T CB 2.059 70.962 68.868 0.057 0.000 1.159 450 T HN 0.637 nan 8.240 nan 0.000 0.499 451 P HA 0.183 nan 4.420 nan 0.000 0.269 451 P C 0.793 178.115 177.300 0.037 0.000 1.215 451 P CA -0.422 62.696 63.100 0.030 0.000 0.780 451 P CB 0.428 32.140 31.700 0.020 0.000 0.898 452 S N 1.298 117.016 115.700 0.030 0.000 2.603 452 S HA 0.092 4.564 4.470 0.003 0.000 0.220 452 S C 0.707 175.322 174.600 0.026 0.000 0.967 452 S CA -0.030 58.188 58.200 0.030 0.000 0.920 452 S CB -0.805 62.407 63.200 0.021 0.000 0.773 452 S HN 0.329 nan 8.310 nan 0.000 0.529 458 G N 2.091 110.894 108.800 0.005 0.000 2.539 458 G HA2 0.536 4.498 3.960 0.003 0.000 0.258 458 G HA3 0.536 4.498 3.960 0.003 0.000 0.258 458 G C -0.637 174.259 174.900 -0.007 0.000 1.202 458 G CA -0.402 44.700 45.100 0.004 0.000 0.851 458 G HN 0.342 nan 8.290 nan 0.000 0.556 459 R N -0.381 120.106 120.500 -0.021 0.000 2.778 459 R HA 0.460 4.802 4.340 0.003 0.000 0.277 459 R C -1.157 175.104 176.300 -0.065 0.000 0.977 459 R CA -0.893 55.182 56.100 -0.041 0.000 0.950 459 R CB 2.367 32.633 30.300 -0.056 0.000 1.165 459 R HN 0.282 nan 8.270 nan 0.000 0.474 460 V N 4.000 123.879 119.914 -0.057 0.000 2.385 460 V HA 0.288 4.410 4.120 0.003 0.000 0.269 460 V C 0.209 176.241 176.094 -0.102 0.000 1.043 460 V CA -0.256 62.005 62.300 -0.066 0.000 0.906 460 V CB 0.771 32.580 31.823 -0.023 0.000 0.995 460 V HN 0.551 nan 8.190 nan 0.000 0.467 461 I N 5.056 125.511 120.570 -0.192 0.000 2.359 461 I HA 0.753 4.925 4.170 0.003 0.000 0.284 461 I C 0.230 176.282 176.117 -0.108 0.000 1.018 461 I CA -0.092 61.069 61.300 -0.231 0.000 1.173 461 I CB 1.262 38.924 38.000 -0.563 0.000 1.326 461 I HN 0.702 nan 8.210 nan 0.000 0.462 462 A N 4.186 126.996 122.820 -0.017 0.000 2.594 462 A HA 0.858 5.180 4.320 0.003 0.000 0.295 462 A C -0.731 176.902 177.584 0.082 0.000 1.071 462 A CA -0.505 51.572 52.037 0.066 0.000 0.685 462 A CB 2.327 21.397 19.000 0.117 0.000 1.285 462 A HN 0.481 nan 8.150 nan 0.000 0.405 463 T N -0.627 114.002 114.554 0.124 0.000 2.838 463 T HA 0.812 5.164 4.350 0.003 0.000 0.292 463 T C 0.296 175.057 174.700 0.102 0.000 1.113 463 T CA 1.193 63.348 62.100 0.092 0.000 1.008 463 T CB 1.252 70.161 68.868 0.070 0.000 1.259 463 T HN 2.818 nan 8.240 nan 0.000 0.520 464 G N 1.628 110.458 108.800 0.049 0.000 2.698 464 G HA2 -0.143 3.819 3.960 0.003 0.000 0.225 464 G HA3 -0.143 3.819 3.960 0.003 0.000 0.225 464 G C 0.488 175.372 174.900 -0.027 0.000 1.345 464 G CA 0.188 45.296 45.100 0.013 0.000 0.871 464 G HN 0.773 nan 8.290 nan 0.000 0.540 465 R N -0.602 119.857 120.500 -0.069 0.000 2.189 465 R HA 0.047 4.389 4.340 0.003 0.000 0.223 465 R C 2.113 178.331 176.300 -0.137 0.000 1.092 465 R CA 1.303 57.352 56.100 -0.085 0.000 0.989 465 R CB -0.265 29.988 30.300 -0.079 0.000 0.876 465 R HN 0.469 nan 8.270 nan 0.000 0.457 466 L N 1.319 122.381 121.223 -0.268 0.000 2.700 466 L HA 0.047 4.389 4.340 0.003 0.000 0.234 466 L C 2.162 178.965 176.870 -0.113 0.000 1.156 466 L CA -0.045 54.566 54.840 -0.382 0.000 0.946 466 L CB -0.006 41.396 42.059 -1.094 0.000 1.216 466 L HN 0.174 nan 8.230 nan 0.000 0.493 467 Q N 0.220 120.025 119.800 0.009 0.000 2.226 467 Q HA -0.265 4.077 4.340 0.003 0.000 0.204 467 Q C 1.695 177.753 176.000 0.096 0.000 0.975 467 Q CA 1.699 57.575 55.803 0.122 0.000 0.866 467 Q CB -0.114 28.674 28.738 0.083 0.000 0.915 467 Q HN 0.344 nan 8.270 nan 0.000 0.440 468 E N 1.340 121.569 120.200 0.048 0.000 2.072 468 E HA -0.128 4.224 4.350 0.003 0.000 0.191 468 E C 1.893 178.532 176.600 0.064 0.000 0.985 468 E CA 1.068 57.495 56.400 0.044 0.000 0.801 468 E CB -0.075 29.637 29.700 0.020 0.000 0.750 468 E HN 0.403 nan 8.360 nan 0.000 0.452 469 I N 0.997 121.612 120.570 0.075 0.000 2.286 469 I HA -0.216 3.956 4.170 0.003 0.000 0.248 469 I C 2.313 178.528 176.117 0.163 0.000 1.115 469 I CA 1.372 62.737 61.300 0.108 0.000 1.392 469 I CB -1.702 36.364 38.000 0.111 0.000 1.065 469 I HN 0.192 nan 8.210 nan 0.000 0.418 470 A N 0.983 123.952 122.820 0.248 0.000 1.877 470 A HA -0.208 4.114 4.320 0.003 0.000 0.216 470 A C 2.509 180.150 177.584 0.095 0.000 1.186 470 A CA 1.426 53.580 52.037 0.194 0.000 0.620 470 A CB -0.570 18.570 19.000 0.233 0.000 0.822 470 A HN 0.319 nan 8.150 nan 0.000 0.443 471 R N -0.395 120.155 120.500 0.083 0.000 2.073 471 R HA -0.147 4.195 4.340 0.003 0.000 0.234 471 R C 2.194 178.521 176.300 0.044 0.000 1.134 471 R CA 1.699 57.828 56.100 0.049 0.000 0.952 471 R CB -0.366 29.958 30.300 0.040 0.000 0.850 471 R HN 0.698 nan 8.270 nan 0.000 0.433 472 E N 0.426 120.655 120.200 0.050 0.000 2.058 472 E HA -0.209 4.143 4.350 0.003 0.000 0.194 472 E C 2.079 178.704 176.600 0.042 0.000 0.997 472 E CA 1.369 57.794 56.400 0.042 0.000 0.801 472 E CB -0.169 29.556 29.700 0.042 0.000 0.746 472 E HN 0.373 nan 8.360 nan 0.000 0.450 473 A N 0.817 123.668 122.820 0.051 0.000 1.902 473 A HA -0.154 4.168 4.320 0.003 0.000 0.217 473 A C 2.505 180.111 177.584 0.036 0.000 1.181 473 A CA 1.340 53.403 52.037 0.044 0.000 0.623 473 A CB -0.644 18.385 19.000 0.050 0.000 0.818 473 A HN 0.129 nan 8.150 nan 0.000 0.443 474 V N -0.169 119.765 119.914 0.034 0.000 2.379 474 V HA -0.281 3.841 4.120 0.003 0.000 0.245 474 V C 2.628 178.741 176.094 0.033 0.000 1.044 474 V CA 2.124 64.441 62.300 0.029 0.000 1.036 474 V CB -0.721 31.114 31.823 0.020 0.000 0.664 474 V HN 0.560 nan 8.190 nan 0.000 0.453 475 M N 0.221 119.839 119.600 0.031 0.000 2.117 475 M HA -0.160 4.322 4.480 0.003 0.000 0.262 475 M C 2.116 178.438 176.300 0.036 0.000 1.065 475 M CA 1.783 57.101 55.300 0.030 0.000 1.114 475 M CB -0.612 32.004 32.600 0.026 0.000 1.361 475 M HN 0.358 nan 8.290 nan 0.000 0.408 476 N N 0.216 118.939 118.700 0.038 0.000 2.142 476 N HA -0.117 4.625 4.740 0.003 0.000 0.186 476 N C 1.663 177.206 175.510 0.056 0.000 1.023 476 N CA 1.020 54.095 53.050 0.043 0.000 0.852 476 N CB -0.631 37.878 38.487 0.036 0.000 0.998 476 N HN 0.139 nan 8.380 nan 0.000 0.424 477 V N 1.169 121.116 119.914 0.054 0.000 2.515 477 V HA -0.179 3.942 4.120 0.003 0.000 0.250 477 V C 2.265 178.414 176.094 0.093 0.000 1.058 477 V CA 1.967 64.310 62.300 0.072 0.000 1.064 477 V CB -0.715 31.143 31.823 0.059 0.000 0.675 477 V HN 0.475 nan 8.190 nan 0.000 0.461 478 S N 0.730 116.472 115.700 0.069 0.000 2.383 478 S HA -0.169 4.303 4.470 0.003 0.000 0.229 478 S C 2.135 176.776 174.600 0.068 0.000 1.030 478 S CA 1.500 59.738 58.200 0.064 0.000 1.002 478 S CB -0.728 62.498 63.200 0.042 0.000 0.829 478 S HN 0.766 nan 8.310 nan 0.000 0.467 479 A N 2.014 124.874 122.820 0.066 0.000 1.883 479 A HA 0.019 4.341 4.320 0.003 0.000 0.217 479 A C 2.228 179.870 177.584 0.096 0.000 1.186 479 A CA 1.725 53.798 52.037 0.060 0.000 0.624 479 A CB -0.872 18.162 19.000 0.057 0.000 0.822 479 A HN 0.603 nan 8.150 nan 0.000 0.444 480 I N -0.491 120.184 120.570 0.176 0.000 2.353 480 I HA -0.181 3.991 4.170 0.003 0.000 0.248 480 I C 2.224 178.560 176.117 0.365 0.000 1.119 480 I CA 0.904 62.412 61.300 0.346 0.000 1.417 480 I CB -0.257 37.966 38.000 0.372 0.000 1.078 480 I HN 0.280 nan 8.210 nan 0.000 0.421 481 I N 0.651 121.371 120.570 0.250 0.000 2.179 481 I HA -0.298 3.874 4.170 0.003 0.000 0.242 481 I C 2.483 178.643 176.117 0.072 0.000 1.088 481 I CA 1.575 62.980 61.300 0.174 0.000 1.357 481 I CB -0.350 37.731 38.000 0.135 0.000 1.051 481 I HN 0.150 nan 8.210 nan 0.000 0.409 482 K N 0.652 121.078 120.400 0.044 0.000 2.026 482 K HA -0.229 4.093 4.320 0.003 0.000 0.208 482 K C 2.200 178.763 176.600 -0.062 0.000 1.048 482 K CA 1.438 57.720 56.287 -0.009 0.000 0.929 482 K CB -0.170 32.324 32.500 -0.010 0.000 0.713 482 K HN 0.170 nan 8.250 nan 0.000 0.439 483 K N -0.013 120.320 120.400 -0.112 0.000 2.025 483 K HA -0.153 4.169 4.320 0.003 0.000 0.207 483 K C 1.547 177.908 176.600 -0.398 0.000 1.049 483 K CA 1.556 57.652 56.287 -0.319 0.000 0.933 483 K CB 0.032 32.226 32.500 -0.509 0.000 0.714 483 K HN 0.122 nan 8.250 nan 0.000 0.438 484 Y N -0.810 119.478 120.300 -0.020 0.000 2.507 484 Y HA 0.057 4.608 4.550 0.003 0.000 0.263 484 Y C 2.150 177.916 175.900 -0.224 0.000 1.093 484 Y CA 0.950 58.993 58.100 -0.096 0.000 1.285 484 Y CB 0.706 39.127 38.460 -0.066 0.000 1.115 484 Y HN 0.268 nan 8.280 nan 0.000 0.533 485 T N -5.380 109.119 114.554 -0.091 0.000 2.959 485 T HA 0.350 4.702 4.350 0.003 0.000 0.254 485 T C 1.774 176.426 174.700 -0.080 0.000 1.003 485 T CA 0.506 62.513 62.100 -0.155 0.000 0.950 485 T CB 0.153 68.883 68.868 -0.230 0.000 1.090 485 T HN 0.308 nan 8.240 nan 0.000 0.503 486 G N 2.518 111.285 108.800 -0.055 0.000 2.153 486 G HA2 -0.248 3.714 3.960 0.003 0.000 0.252 486 G HA3 -0.248 3.714 3.960 0.003 0.000 0.252 486 G C 0.123 175.007 174.900 -0.026 0.000 0.994 486 G CA -0.138 44.938 45.100 -0.041 0.000 0.698 486 G HN 0.626 nan 8.290 nan 0.000 0.521 487 R N 0.439 120.928 120.500 -0.018 0.000 2.491 487 R HA 0.200 4.542 4.340 0.003 0.000 0.283 487 R C -0.191 176.110 176.300 0.003 0.000 1.072 487 R CA -0.395 55.703 56.100 -0.004 0.000 1.048 487 R CB 0.568 30.873 30.300 0.008 0.000 0.983 487 R HN 0.201 nan 8.270 nan 0.000 0.450 488 D N 3.656 124.058 120.400 0.003 0.000 2.688 488 D HA 0.015 4.657 4.640 0.003 0.000 0.228 488 D C 1.115 177.422 176.300 0.011 0.000 1.116 488 D CA -0.014 53.989 54.000 0.004 0.000 1.023 488 D CB -0.279 40.523 40.800 0.002 0.000 1.100 488 D HN 0.535 nan 8.370 nan 0.000 0.487 489 I N 0.568 121.147 120.570 0.016 0.000 2.676 489 I HA -0.177 3.995 4.170 0.003 0.000 0.259 489 I C 1.537 177.666 176.117 0.019 0.000 1.194 489 I CA 0.474 61.787 61.300 0.023 0.000 1.473 489 I CB 0.265 38.284 38.000 0.032 0.000 1.096 489 I HN 0.068 nan 8.210 nan 0.000 0.443 490 S N 1.522 117.230 115.700 0.014 0.000 2.442 490 S HA -0.128 4.343 4.470 0.003 0.000 0.236 490 S C 1.421 176.027 174.600 0.010 0.000 1.007 490 S CA 1.352 59.558 58.200 0.010 0.000 0.965 490 S CB -0.494 62.710 63.200 0.006 0.000 0.773 490 S HN 0.702 nan 8.310 nan 0.000 0.504 491 N N 0.381 119.088 118.700 0.011 0.000 2.279 491 N HA 0.114 4.856 4.740 0.003 0.000 0.226 491 N C -0.352 175.168 175.510 0.017 0.000 1.126 491 N CA -0.059 52.998 53.050 0.012 0.000 0.846 491 N CB 0.173 38.665 38.487 0.009 0.000 1.050 491 N HN 0.340 nan 8.380 nan 0.000 0.502 492 M N 0.364 119.977 119.600 0.021 0.000 2.528 492 M HA 0.305 4.787 4.480 0.003 0.000 0.321 492 M C -1.145 175.173 176.300 0.031 0.000 1.153 492 M CA -0.793 54.526 55.300 0.030 0.000 0.951 492 M CB 1.808 34.428 32.600 0.034 0.000 1.705 492 M HN -0.162 nan 8.290 nan 0.000 0.451 493 D N 1.827 122.257 120.400 0.051 0.000 2.256 493 D HA 0.382 5.024 4.640 0.003 0.000 0.250 493 D C -0.879 175.470 176.300 0.081 0.000 1.093 493 D CA -0.077 53.950 54.000 0.045 0.000 0.882 493 D CB 1.684 42.532 40.800 0.080 0.000 1.185 493 D HN 0.184 nan 8.370 nan 0.000 0.437 494 V N 3.978 123.897 119.914 0.010 0.000 2.350 494 V HA 0.157 4.278 4.120 0.003 0.000 0.285 494 V C -0.044 176.035 176.094 -0.025 0.000 1.014 494 V CA -0.728 61.593 62.300 0.035 0.000 0.831 494 V CB 0.976 32.808 31.823 0.016 0.000 1.000 494 V HN 0.464 nan 8.190 nan 0.000 0.433 495 H N 5.579 124.643 119.070 -0.009 0.000 2.552 495 H HA 0.471 5.032 4.556 0.008 0.000 0.311 495 H C -0.833 174.468 175.328 -0.045 0.000 1.071 495 H CA -0.546 55.492 56.048 -0.016 0.000 1.307 495 H CB 2.034 31.789 29.762 -0.011 0.000 1.416 495 H HN 0.353 nan 8.280 nan 0.000 0.464 496 I N 3.260 123.836 120.570 0.010 0.000 2.389 496 I HA 0.156 4.328 4.170 0.003 0.000 0.288 496 I C 0.182 176.210 176.117 -0.147 0.000 0.999 496 I CA -0.448 60.782 61.300 -0.116 0.000 1.129 496 I CB 1.718 39.605 38.000 -0.189 0.000 1.288 496 I HN 0.559 nan 8.210 nan 0.000 0.444 497 Q N 5.740 125.422 119.800 -0.196 0.000 2.333 497 Q HA 0.545 4.887 4.340 0.003 0.000 0.267 497 Q C -1.881 173.971 176.000 -0.246 0.000 1.012 497 Q CA -0.514 55.219 55.803 -0.117 0.000 0.824 497 Q CB 1.773 30.499 28.738 -0.020 0.000 1.290 497 Q HN 0.409 nan 8.270 nan 0.000 0.449 498 F N 2.617 122.598 119.950 0.052 0.000 2.415 498 F HA 0.349 4.875 4.527 -0.001 0.000 0.348 498 F C -0.187 175.646 175.800 0.055 0.000 1.119 498 F CA -0.800 57.237 58.000 0.061 0.000 1.069 498 F CB 1.534 40.573 39.000 0.066 0.000 1.124 498 F HN 0.232 nan 8.300 nan 0.000 0.472 499 V N 3.411 123.454 119.914 0.214 0.000 2.385 499 V HA 0.727 4.849 4.120 0.003 0.000 0.269 499 V C 0.354 176.537 176.094 0.147 0.000 1.043 499 V CA -0.438 61.949 62.300 0.145 0.000 0.906 499 V CB 0.388 32.284 31.823 0.122 0.000 0.995 499 V HN 1.022 nan 8.190 nan 0.000 0.467 500 G N 3.307 112.127 108.800 0.033 0.000 3.069 500 G HA2 -0.024 3.938 3.960 0.003 0.000 0.686 500 G HA3 -0.024 3.938 3.960 0.003 0.000 0.686 500 G C -0.506 174.202 174.900 -0.319 0.000 1.161 500 G CA -0.433 44.557 45.100 -0.182 0.000 0.804 500 G HN 0.752 nan 8.290 nan 0.000 0.608 501 T N 1.997 116.226 114.554 -0.542 0.000 2.815 501 T HA 0.715 5.066 4.350 0.003 0.000 0.289 501 T C -1.076 173.397 174.700 -0.379 0.000 1.000 501 T CA -0.326 61.590 62.100 -0.307 0.000 0.958 501 T CB 0.326 69.115 68.868 -0.133 0.000 0.944 501 T HN 0.674 nan 8.240 nan 0.000 0.442 502 Y N 1.570 121.874 120.300 0.006 0.000 2.421 502 Y HA 0.479 5.030 4.550 0.002 0.000 0.339 502 Y C 0.226 176.116 175.900 -0.016 0.000 0.996 502 Y CA -1.555 56.546 58.100 0.001 0.000 1.046 502 Y CB 0.864 39.329 38.460 0.007 0.000 1.226 502 Y HN 0.336 nan 8.280 nan 0.000 0.445 503 E N 1.362 121.647 120.200 0.140 0.000 2.413 503 E HA 0.295 4.647 4.350 0.003 0.000 0.263 503 E C 1.050 177.689 176.600 0.066 0.000 1.015 503 E CA 1.278 57.722 56.400 0.073 0.000 0.916 503 E CB 0.798 30.527 29.700 0.047 0.000 0.947 503 E HN 0.975 nan 8.360 nan 0.000 0.440 504 G N 1.717 110.533 108.800 0.027 0.000 2.143 504 G HA2 -0.268 3.694 3.960 0.003 0.000 0.249 504 G HA3 -0.268 3.694 3.960 0.003 0.000 0.249 504 G C 0.304 175.193 174.900 -0.019 0.000 0.981 504 G CA 0.207 45.307 45.100 0.001 0.000 0.665 504 G HN 0.379 nan 8.290 nan 0.000 0.528 505 V N 0.752 120.659 119.914 -0.011 0.000 2.637 505 V HA 0.414 4.536 4.120 0.003 0.000 0.296 505 V C 0.679 176.740 176.094 -0.055 0.000 1.046 505 V CA 0.612 62.886 62.300 -0.042 0.000 1.066 505 V CB 1.667 33.484 31.823 -0.011 0.000 0.968 505 V HN 0.480 nan 8.190 nan 0.000 0.483 506 E N 3.676 123.842 120.200 -0.057 0.000 2.145 506 E HA 0.574 4.926 4.350 0.003 0.000 0.262 506 E C 0.097 176.671 176.600 -0.044 0.000 0.883 506 E CA -0.467 55.904 56.400 -0.050 0.000 0.748 506 E CB 1.297 30.973 29.700 -0.040 0.000 1.140 506 E HN 0.793 nan 8.360 nan 0.000 0.417 507 G N 3.097 111.870 108.800 -0.044 0.000 2.502 507 G HA2 0.178 4.139 3.960 0.003 0.000 0.305 507 G HA3 0.178 4.139 3.960 0.003 0.000 0.305 507 G C -0.532 174.371 174.900 0.005 0.000 1.190 507 G CA -0.661 44.432 45.100 -0.011 0.000 0.933 507 G HN 0.587 nan 8.290 nan 0.000 0.503 508 D N 0.241 120.656 120.400 0.025 0.000 2.383 508 D HA 0.208 4.850 4.640 0.003 0.000 0.252 508 D C 0.825 177.144 176.300 0.031 0.000 1.166 508 D CA 0.323 54.336 54.000 0.022 0.000 0.879 508 D CB 1.410 42.224 40.800 0.024 0.000 1.164 508 D HN 0.241 nan 8.370 nan 0.000 0.462 509 S N 1.820 117.532 115.700 0.020 0.000 2.593 509 S HA 0.170 4.642 4.470 0.003 0.000 0.300 509 S C 0.743 175.362 174.600 0.032 0.000 1.267 509 S CA 0.195 58.409 58.200 0.024 0.000 1.065 509 S CB -0.045 63.164 63.200 0.014 0.000 0.807 509 S HN 0.651 nan 8.310 nan 0.000 0.499 510 A N 3.943 126.788 122.820 0.042 0.000 2.745 510 A HA -0.140 4.181 4.320 0.003 0.000 0.296 510 A C 0.675 178.284 177.584 0.041 0.000 1.500 510 A CA 0.798 52.860 52.037 0.041 0.000 0.766 510 A CB -2.538 16.479 19.000 0.029 0.000 1.030 510 A HN 1.145 nan 8.150 nan 0.000 0.489 511 S N -0.487 115.248 115.700 0.059 0.000 2.626 511 S HA 0.180 4.652 4.470 0.003 0.000 0.303 511 S C 1.805 176.425 174.600 0.034 0.000 1.256 511 S CA 0.318 58.551 58.200 0.054 0.000 1.069 511 S CB 0.022 63.278 63.200 0.094 0.000 0.807 511 S HN 1.220 nan 8.310 nan 0.000 0.500 512 I N 1.905 122.485 120.570 0.017 0.000 2.454 512 I HA -0.177 3.994 4.170 0.003 0.000 0.254 512 I C 2.115 178.234 176.117 0.003 0.000 1.156 512 I CA 1.576 62.878 61.300 0.002 0.000 1.433 512 I CB -0.687 37.306 38.000 -0.012 0.000 1.082 512 I HN 0.657 nan 8.210 nan 0.000 0.432 513 S N 2.187 117.895 115.700 0.013 0.000 2.368 513 S HA -0.116 4.356 4.470 0.003 0.000 0.225 513 S C 1.974 176.574 174.600 0.001 0.000 1.030 513 S CA 1.386 59.592 58.200 0.011 0.000 0.999 513 S CB -1.017 62.198 63.200 0.025 0.000 0.844 513 S HN 0.606 nan 8.310 nan 0.000 0.459 514 I N 2.443 123.016 120.570 0.004 0.000 2.202 514 I HA -0.097 4.075 4.170 0.003 0.000 0.242 514 I C 3.121 179.234 176.117 -0.008 0.000 1.091 514 I CA 1.043 62.329 61.300 -0.023 0.000 1.368 514 I CB -0.783 37.208 38.000 -0.014 0.000 1.058 514 I HN 0.404 nan 8.210 nan 0.000 0.410 515 A N 0.661 123.485 122.820 0.006 0.000 1.883 515 A HA -0.228 4.094 4.320 0.003 0.000 0.217 515 A C 2.404 179.994 177.584 0.010 0.000 1.186 515 A CA 2.642 54.685 52.037 0.011 0.000 0.624 515 A CB -1.196 17.807 19.000 0.006 0.000 0.822 515 A HN 0.397 nan 8.150 nan 0.000 0.444 516 T N 0.244 114.799 114.554 0.001 0.000 2.746 516 T HA -0.016 4.336 4.350 0.003 0.000 0.267 516 T C 2.219 176.930 174.700 0.018 0.000 1.039 516 T CA 1.600 63.703 62.100 0.006 0.000 1.142 516 T CB -0.481 68.387 68.868 0.001 0.000 0.866 516 T HN 0.619 nan 8.240 nan 0.000 0.444 517 A N 0.959 123.784 122.820 0.007 0.000 1.908 517 A HA -0.065 4.256 4.320 0.003 0.000 0.218 517 A C 2.583 180.176 177.584 0.016 0.000 1.181 517 A CA 1.410 53.451 52.037 0.006 0.000 0.627 517 A CB -1.014 17.975 19.000 -0.019 0.000 0.818 517 A HN 0.363 nan 8.150 nan 0.000 0.445 518 V N 0.095 120.019 119.914 0.018 0.000 2.307 518 V HA -0.262 3.859 4.120 0.003 0.000 0.245 518 V C 2.420 178.545 176.094 0.052 0.000 1.045 518 V CA 2.018 64.337 62.300 0.032 0.000 1.024 518 V CB -0.676 31.166 31.823 0.032 0.000 0.651 518 V HN 0.577 nan 8.190 nan 0.000 0.449 519 I N 0.065 120.674 120.570 0.065 0.000 2.163 519 I HA -0.268 3.903 4.170 0.003 0.000 0.243 519 I C 2.758 178.925 176.117 0.083 0.000 1.085 519 I CA 1.908 63.267 61.300 0.098 0.000 1.347 519 I CB -0.493 37.581 38.000 0.124 0.000 1.044 519 I HN 0.347 nan 8.210 nan 0.000 0.408 520 S N 0.600 116.339 115.700 0.066 0.000 2.359 520 S HA -0.239 4.233 4.470 0.003 0.000 0.224 520 S C 2.218 176.848 174.600 0.050 0.000 1.035 520 S CA 1.613 59.849 58.200 0.060 0.000 1.018 520 S CB -0.283 62.950 63.200 0.055 0.000 0.876 520 S HN 0.472 nan 8.310 nan 0.000 0.448 521 A N 2.063 124.909 122.820 0.042 0.000 1.902 521 A HA 0.008 4.329 4.320 0.003 0.000 0.217 521 A C 2.240 179.846 177.584 0.036 0.000 1.181 521 A CA 1.558 53.616 52.037 0.035 0.000 0.623 521 A CB -0.949 18.069 19.000 0.030 0.000 0.818 521 A HN 0.855 nan 8.150 nan 0.000 0.443 522 I N -3.578 117.019 120.570 0.044 0.000 2.353 522 I HA -0.076 4.096 4.170 0.003 0.000 0.248 522 I C 1.557 177.696 176.117 0.037 0.000 1.119 522 I CA 1.755 63.080 61.300 0.041 0.000 1.417 522 I CB -0.448 37.581 38.000 0.048 0.000 1.078 522 I HN 0.077 nan 8.210 nan 0.000 0.421 523 E N 1.572 121.799 120.200 0.046 0.000 2.442 523 E HA 0.099 4.451 4.350 0.003 0.000 0.195 523 E C 1.621 178.240 176.600 0.033 0.000 1.030 523 E CA 0.784 57.208 56.400 0.040 0.000 0.869 523 E CB 0.098 29.832 29.700 0.057 0.000 0.857 523 E HN 0.724 nan 8.360 nan 0.000 0.505 524 G N 2.118 110.938 108.800 0.034 0.000 2.221 524 G HA2 -0.283 3.679 3.960 0.003 0.000 0.265 524 G HA3 -0.283 3.679 3.960 0.003 0.000 0.265 524 G C 0.170 175.090 174.900 0.032 0.000 1.041 524 G CA 0.376 45.494 45.100 0.029 0.000 0.807 524 G HN 0.244 nan 8.290 nan 0.000 0.502 525 I N 1.693 122.289 120.570 0.044 0.000 2.355 525 I HA 0.327 4.498 4.170 0.003 0.000 0.288 525 I C -1.830 174.331 176.117 0.073 0.000 0.999 525 I CA -2.606 58.723 61.300 0.049 0.000 1.163 525 I CB 2.032 40.063 38.000 0.053 0.000 1.316 525 I HN -0.096 nan 8.210 nan 0.000 0.454 526 P HA 0.156 nan 4.420 nan 0.000 0.274 526 P C -0.607 176.831 177.300 0.231 0.000 1.237 526 P CA -0.227 62.961 63.100 0.148 0.000 0.793 526 P CB 1.266 33.068 31.700 0.171 0.000 0.977 527 V N 1.778 121.805 119.914 0.189 0.000 2.483 527 V HA 0.156 4.278 4.120 0.003 0.000 0.295 527 V C 0.473 176.551 176.094 -0.027 0.000 1.035 527 V CA -0.509 61.865 62.300 0.124 0.000 0.896 527 V CB 1.267 33.120 31.823 0.050 0.000 0.986 527 V HN 0.523 nan 8.190 nan 0.000 0.447 528 D N 3.641 123.906 120.400 -0.225 0.000 2.382 528 D HA 0.026 4.668 4.640 0.003 0.000 0.259 528 D C 0.973 177.081 176.300 -0.320 0.000 1.224 528 D CA 0.167 53.756 54.000 -0.686 0.000 0.894 528 D CB 1.245 41.733 40.800 -0.520 0.000 1.127 528 D HN 0.440 nan 8.370 nan 0.000 0.487 529 Q N 1.845 121.473 119.800 -0.286 0.000 2.435 529 Q HA -0.069 4.273 4.340 0.003 0.000 0.207 529 Q C 1.657 177.593 176.000 -0.106 0.000 0.956 529 Q CA 0.403 56.130 55.803 -0.126 0.000 0.917 529 Q CB -0.071 28.630 28.738 -0.062 0.000 0.997 529 Q HN 0.580 nan 8.270 nan 0.000 0.497 530 S N -1.194 114.418 115.700 -0.146 0.000 2.603 530 S HA 0.087 4.559 4.470 0.003 0.000 0.220 530 S C 0.741 175.290 174.600 -0.086 0.000 0.967 530 S CA -0.337 57.805 58.200 -0.098 0.000 0.920 530 S CB 0.174 63.322 63.200 -0.087 0.000 0.773 530 S HN -0.023 nan 8.310 nan 0.000 0.529 531 V N 2.191 122.050 119.914 -0.091 0.000 2.357 531 V HA 0.766 4.888 4.120 0.003 0.000 0.284 531 V C 0.458 176.511 176.094 -0.067 0.000 1.018 531 V CA -0.684 61.574 62.300 -0.069 0.000 0.841 531 V CB 0.579 32.373 31.823 -0.048 0.000 0.991 531 V HN 0.526 nan 8.190 nan 0.000 0.437 532 A N 6.679 129.455 122.820 -0.073 0.000 2.271 532 A HA 1.014 5.336 4.320 0.003 0.000 0.288 532 A C -0.227 177.324 177.584 -0.056 0.000 1.094 532 A CA -0.524 51.471 52.037 -0.069 0.000 0.828 532 A CB 1.067 20.013 19.000 -0.089 0.000 1.091 532 A HN 1.097 nan 8.150 nan 0.000 0.493 533 M N -0.448 119.125 119.600 -0.044 0.000 2.520 533 M HA 0.732 5.214 4.480 0.003 0.000 0.280 533 M C -0.878 175.405 176.300 -0.028 0.000 1.232 533 M CA -0.371 54.905 55.300 -0.039 0.000 0.892 533 M CB 1.984 34.565 32.600 -0.030 0.000 1.728 533 M HN 0.651 nan 8.290 nan 0.000 0.475 534 T N 0.258 114.794 114.554 -0.029 0.000 2.900 534 T HA 0.929 5.281 4.350 0.003 0.000 0.303 534 T C -0.702 173.987 174.700 -0.020 0.000 1.142 534 T CA 0.475 62.563 62.100 -0.020 0.000 1.007 534 T CB 1.945 70.798 68.868 -0.025 0.000 1.156 534 T HN 1.667 nan 8.240 nan 0.000 0.490 535 G N 1.270 110.064 108.800 -0.011 0.000 2.353 535 G HA2 0.400 4.361 3.960 0.003 0.000 0.308 535 G HA3 0.400 4.361 3.960 0.003 0.000 0.308 535 G C -1.300 173.598 174.900 -0.002 0.000 1.418 535 G CA -0.054 45.039 45.100 -0.011 0.000 0.966 535 G HN 0.929 nan 8.290 nan 0.000 0.638 536 S N -0.910 114.789 115.700 -0.002 0.000 2.473 536 S HA 0.662 5.134 4.470 0.003 0.000 0.307 536 S C -0.494 174.107 174.600 0.002 0.000 1.094 536 S CA -0.599 57.603 58.200 0.005 0.000 1.070 536 S CB 1.263 64.466 63.200 0.005 0.000 1.019 536 S HN 1.379 nan 8.310 nan 0.000 0.480 537 L N 5.539 126.765 121.223 0.006 0.000 2.290 537 L HA 0.536 4.878 4.340 0.003 0.000 0.284 537 L C 0.384 177.261 176.870 0.011 0.000 1.078 537 L CA 0.265 55.106 54.840 0.003 0.000 0.815 537 L CB 1.156 43.218 42.059 0.004 0.000 1.162 537 L HN 0.781 nan 8.230 nan 0.000 0.435 538 S N 3.517 119.224 115.700 0.010 0.000 2.617 538 S HA 0.225 4.697 4.470 0.003 0.000 0.269 538 S C 1.387 176.006 174.600 0.032 0.000 1.292 538 S CA -0.222 57.989 58.200 0.020 0.000 1.010 538 S CB 1.275 64.486 63.200 0.018 0.000 0.944 538 S HN 0.881 nan 8.310 nan 0.000 0.536 539 V N -0.069 119.868 119.914 0.038 0.000 3.026 539 V HA 0.001 4.123 4.120 0.003 0.000 0.265 539 V C 1.611 177.751 176.094 0.076 0.000 1.121 539 V CA 1.428 63.759 62.300 0.052 0.000 1.142 539 V CB -1.180 30.669 31.823 0.043 0.000 0.730 539 V HN 0.883 nan 8.190 nan 0.000 0.503 540 K N 0.525 120.968 120.400 0.071 0.000 2.374 540 K HA 0.403 4.725 4.320 0.003 0.000 0.196 540 K C 1.499 178.155 176.600 0.093 0.000 1.023 540 K CA 0.580 56.926 56.287 0.098 0.000 1.103 540 K CB 0.566 33.109 32.500 0.072 0.000 0.848 540 K HN 0.716 nan 8.250 nan 0.000 0.528 541 G N 1.564 110.396 108.800 0.053 0.000 2.176 541 G HA2 -0.189 3.773 3.960 0.003 0.000 0.232 541 G HA3 -0.189 3.773 3.960 0.003 0.000 0.232 541 G C -0.193 174.687 174.900 -0.033 0.000 0.986 541 G CA -0.285 44.813 45.100 -0.004 0.000 0.643 541 G HN 0.190 nan 8.290 nan 0.000 0.522 542 E N 0.086 120.280 120.200 -0.011 0.000 2.373 542 E HA 0.449 4.801 4.350 0.003 0.000 0.263 542 E C 0.339 176.927 176.600 -0.020 0.000 1.073 542 E CA -0.346 56.044 56.400 -0.017 0.000 0.894 542 E CB 1.852 31.549 29.700 -0.004 0.000 1.008 542 E HN 0.189 nan 8.360 nan 0.000 0.420 543 V N 4.058 123.958 119.914 -0.024 0.000 2.364 543 V HA 0.218 4.340 4.120 0.003 0.000 0.272 543 V C 0.389 176.474 176.094 -0.015 0.000 1.036 543 V CA -0.423 61.864 62.300 -0.022 0.000 0.880 543 V CB 0.438 32.244 31.823 -0.028 0.000 0.991 543 V HN 0.378 nan 8.190 nan 0.000 0.460 544 L N 7.684 128.901 121.223 -0.010 0.000 2.360 544 L HA 0.531 4.873 4.340 0.003 0.000 0.271 544 L C -2.055 174.809 176.870 -0.010 0.000 1.057 544 L CA -1.913 52.922 54.840 -0.008 0.000 0.803 544 L CB 1.737 43.795 42.059 -0.003 0.000 1.207 544 L HN 0.389 nan 8.230 nan 0.000 0.445 545 P HA 0.168 nan 4.420 nan 0.000 0.272 545 P C -0.920 176.373 177.300 -0.012 0.000 1.230 545 P CA -0.159 62.933 63.100 -0.013 0.000 0.788 545 P CB 1.274 32.966 31.700 -0.013 0.000 0.949 546 V N -2.316 117.589 119.914 -0.015 0.000 3.160 546 V HA 0.911 5.033 4.120 0.003 0.000 0.310 546 V C 0.140 176.222 176.094 -0.019 0.000 1.181 546 V CA -0.939 61.352 62.300 -0.015 0.000 1.047 546 V CB 1.356 33.171 31.823 -0.014 0.000 1.068 546 V HN 0.689 nan 8.190 nan 0.000 0.441 547 G N -0.575 108.213 108.800 -0.020 0.000 2.528 547 G HA2 0.563 4.525 3.960 0.003 0.000 0.289 547 G HA3 0.563 4.525 3.960 0.003 0.000 0.289 547 G C 0.948 175.830 174.900 -0.030 0.000 1.192 547 G CA -0.175 44.910 45.100 -0.024 0.000 0.921 547 G HN 2.484 nan 8.290 nan 0.000 0.512 548 G N -1.655 107.125 108.800 -0.034 0.000 2.179 548 G HA2 -0.245 3.717 3.960 0.003 0.000 0.257 548 G HA3 -0.245 3.717 3.960 0.003 0.000 0.257 548 G C 1.093 175.966 174.900 -0.045 0.000 1.010 548 G CA 0.621 45.696 45.100 -0.041 0.000 0.736 548 G HN 0.984 nan 8.290 nan 0.000 0.513 549 V N 0.021 119.910 119.914 -0.042 0.000 2.407 549 V HA -0.195 3.927 4.120 0.003 0.000 0.248 549 V C 2.960 179.023 176.094 -0.052 0.000 1.055 549 V CA 2.897 65.171 62.300 -0.044 0.000 1.049 549 V CB -0.789 31.011 31.823 -0.039 0.000 0.662 549 V HN 0.556 nan 8.190 nan 0.000 0.455 550 T N -0.337 114.184 114.554 -0.056 0.000 2.684 550 T HA -0.266 4.085 4.350 0.003 0.000 0.267 550 T C 1.956 176.604 174.700 -0.086 0.000 1.036 550 T CA 1.793 63.851 62.100 -0.070 0.000 1.148 550 T CB -0.258 68.566 68.868 -0.073 0.000 0.863 550 T HN 0.465 nan 8.240 nan 0.000 0.436 551 Q N 0.879 120.630 119.800 -0.082 0.000 2.167 551 Q HA 0.067 4.409 4.340 0.003 0.000 0.202 551 Q C 2.238 178.191 176.000 -0.078 0.000 0.970 551 Q CA 1.137 56.887 55.803 -0.088 0.000 0.855 551 Q CB -0.179 28.513 28.738 -0.077 0.000 0.911 551 Q HN 0.450 nan 8.270 nan 0.000 0.438 552 K N 0.106 120.465 120.400 -0.068 0.000 2.057 552 K HA -0.043 4.279 4.320 0.003 0.000 0.206 552 K C 1.949 178.512 176.600 -0.063 0.000 1.050 552 K CA 1.060 57.309 56.287 -0.064 0.000 0.935 552 K CB -0.128 32.339 32.500 -0.055 0.000 0.715 552 K HN 0.165 nan 8.250 nan 0.000 0.439 553 I N 1.280 121.814 120.570 -0.058 0.000 2.226 553 I HA -0.274 3.898 4.170 0.003 0.000 0.245 553 I C 2.043 178.143 176.117 -0.028 0.000 1.100 553 I CA 1.384 62.656 61.300 -0.047 0.000 1.374 553 I CB -0.225 37.749 38.000 -0.042 0.000 1.057 553 I HN 0.201 nan 8.210 nan 0.000 0.413 554 E N 0.923 121.092 120.200 -0.051 0.000 2.085 554 E HA -0.258 4.094 4.350 0.003 0.000 0.194 554 E C 2.330 178.945 176.600 0.025 0.000 0.994 554 E CA 1.484 57.872 56.400 -0.020 0.000 0.801 554 E CB -0.240 29.348 29.700 -0.187 0.000 0.743 554 E HN 0.538 nan 8.360 nan 0.000 0.453 555 A N 1.277 124.077 122.820 -0.033 0.000 1.902 555 A HA -0.131 4.191 4.320 0.003 0.000 0.217 555 A C 2.385 179.918 177.584 -0.084 0.000 1.181 555 A CA 1.709 53.716 52.037 -0.050 0.000 0.623 555 A CB -0.703 18.252 19.000 -0.074 0.000 0.818 555 A HN 0.307 nan 8.150 nan 0.000 0.443 556 A N -0.059 122.706 122.820 -0.091 0.000 1.902 556 A HA -0.091 4.230 4.320 0.003 0.000 0.217 556 A C 2.114 179.643 177.584 -0.093 0.000 1.181 556 A CA 1.547 53.509 52.037 -0.124 0.000 0.623 556 A CB -0.607 18.333 19.000 -0.099 0.000 0.818 556 A HN 0.510 nan 8.150 nan 0.000 0.443 557 I N -0.812 119.741 120.570 -0.028 0.000 2.226 557 I HA -0.306 3.866 4.170 0.003 0.000 0.245 557 I C 2.716 178.817 176.117 -0.027 0.000 1.100 557 I CA 1.584 62.878 61.300 -0.010 0.000 1.374 557 I CB -0.410 37.630 38.000 0.067 0.000 1.057 557 I HN 0.403 nan 8.210 nan 0.000 0.413 558 Q N 0.395 120.193 119.800 -0.003 0.000 2.224 558 Q HA -0.100 4.242 4.340 0.003 0.000 0.203 558 Q C 2.204 178.197 176.000 -0.012 0.000 0.970 558 Q CA 1.419 57.221 55.803 -0.002 0.000 0.865 558 Q CB -0.157 28.601 28.738 0.034 0.000 0.922 558 Q HN 0.566 nan 8.270 nan 0.000 0.445 559 A N -0.248 122.522 122.820 -0.083 0.000 2.169 559 A HA 0.261 4.583 4.320 0.003 0.000 0.212 559 A C 1.489 179.033 177.584 -0.067 0.000 1.153 559 A CA 0.786 52.734 52.037 -0.148 0.000 0.756 559 A CB -0.259 18.376 19.000 -0.609 0.000 0.813 559 A HN 0.427 nan 8.150 nan 0.000 0.471 560 G N -1.091 107.677 108.800 -0.055 0.000 2.137 560 G HA2 -0.196 3.766 3.960 0.003 0.000 0.237 560 G HA3 -0.196 3.766 3.960 0.003 0.000 0.237 560 G C 0.043 174.917 174.900 -0.044 0.000 1.002 560 G CA 0.244 45.329 45.100 -0.026 0.000 0.702 560 G HN 0.423 nan 8.290 nan 0.000 0.515 561 L N -0.546 120.625 121.223 -0.087 0.000 2.453 561 L HA 0.399 4.741 4.340 0.003 0.000 0.261 561 L C 1.709 178.544 176.870 -0.058 0.000 1.179 561 L CA -0.688 54.101 54.840 -0.084 0.000 0.813 561 L CB 0.582 42.566 42.059 -0.126 0.000 1.110 561 L HN -0.099 nan 8.230 nan 0.000 0.466 562 K N 0.965 121.335 120.400 -0.050 0.000 2.242 562 K HA 0.195 4.517 4.320 0.003 0.000 0.200 562 K C -0.064 176.514 176.600 -0.037 0.000 1.050 562 K CA 0.852 57.118 56.287 -0.036 0.000 0.981 562 K CB 0.412 32.896 32.500 -0.027 0.000 0.795 562 K HN 0.510 nan 8.250 nan 0.000 0.477 563 K N 0.240 120.611 120.400 -0.049 0.000 2.508 563 K HA 0.476 4.798 4.320 0.003 0.000 0.260 563 K C -1.292 175.268 176.600 -0.067 0.000 0.949 563 K CA -0.714 55.540 56.287 -0.054 0.000 0.834 563 K CB 3.069 35.540 32.500 -0.048 0.000 1.365 563 K HN -0.321 nan 8.250 nan 0.000 0.437 564 V N 2.798 122.667 119.914 -0.075 0.000 2.623 564 V HA 0.396 4.518 4.120 0.003 0.000 0.304 564 V C -0.688 175.348 176.094 -0.095 0.000 1.054 564 V CA -0.781 61.472 62.300 -0.077 0.000 0.882 564 V CB 1.756 33.539 31.823 -0.066 0.000 1.002 564 V HN 0.630 nan 8.190 nan 0.000 0.424 565 I N 6.341 126.853 120.570 -0.096 0.000 2.365 565 I HA 0.522 4.694 4.170 0.003 0.000 0.291 565 I C -0.056 176.016 176.117 -0.076 0.000 1.004 565 I CA -0.164 61.071 61.300 -0.108 0.000 1.311 565 I CB 1.033 38.974 38.000 -0.099 0.000 1.401 565 I HN 0.618 nan 8.210 nan 0.000 0.491 566 I N 4.732 125.258 120.570 -0.074 0.000 2.934 566 I HA 0.677 4.849 4.170 0.003 0.000 0.306 566 I C -2.834 173.254 176.117 -0.048 0.000 1.110 566 I CA -2.886 58.382 61.300 -0.055 0.000 1.019 566 I CB 2.186 40.155 38.000 -0.051 0.000 1.227 566 I HN 0.180 nan 8.210 nan 0.000 0.434 567 P HA 0.129 nan 4.420 nan 0.000 0.271 567 P C -0.066 177.216 177.300 -0.030 0.000 1.216 567 P CA -0.375 62.706 63.100 -0.031 0.000 0.771 567 P CB 0.705 32.391 31.700 -0.024 0.000 0.864 568 K N 2.510 122.894 120.400 -0.027 0.000 2.152 568 K HA -0.186 4.136 4.320 0.003 0.000 0.206 568 K C 0.464 177.052 176.600 -0.020 0.000 1.048 568 K CA 1.606 57.879 56.287 -0.024 0.000 0.933 568 K CB -0.506 31.983 32.500 -0.018 0.000 0.721 568 K HN 0.262 nan 8.250 nan 0.000 0.447 569 D N 1.103 121.492 120.400 -0.018 0.000 2.371 569 D HA -0.071 4.571 4.640 0.003 0.000 0.221 569 D C 0.553 176.842 176.300 -0.018 0.000 0.986 569 D CA 0.791 54.782 54.000 -0.016 0.000 0.899 569 D CB -0.134 40.658 40.800 -0.013 0.000 0.902 569 D HN 0.489 nan 8.370 nan 0.000 0.530 570 N N 0.005 118.692 118.700 -0.022 0.000 2.280 570 N HA 0.074 4.815 4.740 0.003 0.000 0.192 570 N C 1.614 177.109 175.510 -0.026 0.000 1.109 570 N CA -0.294 52.742 53.050 -0.024 0.000 0.855 570 N CB 0.671 39.142 38.487 -0.027 0.000 0.974 570 N HN 0.004 nan 8.380 nan 0.000 0.482 571 I N 1.869 122.424 120.570 -0.025 0.000 2.264 571 I HA -0.246 3.926 4.170 0.003 0.000 0.248 571 I C 1.283 177.387 176.117 -0.022 0.000 1.111 571 I CA 1.607 62.892 61.300 -0.025 0.000 1.382 571 I CB -0.730 37.256 38.000 -0.023 0.000 1.060 571 I HN 0.324 nan 8.210 nan 0.000 0.418 572 D N -0.816 119.572 120.400 -0.020 0.000 2.349 572 D HA -0.108 4.534 4.640 0.003 0.000 0.224 572 D C 1.108 177.396 176.300 -0.020 0.000 1.029 572 D CA 0.322 54.311 54.000 -0.018 0.000 0.879 572 D CB -0.479 40.312 40.800 -0.015 0.000 0.906 572 D HN 0.270 nan 8.370 nan 0.000 0.528 573 D N 0.177 120.563 120.400 -0.023 0.000 2.349 573 D HA 0.025 4.667 4.640 0.003 0.000 0.215 573 D C 0.152 176.434 176.300 -0.031 0.000 1.016 573 D CA 0.108 54.092 54.000 -0.026 0.000 0.870 573 D CB 0.942 41.725 40.800 -0.027 0.000 0.917 573 D HN 0.124 nan 8.370 nan 0.000 0.524 574 V N 1.964 121.860 119.914 -0.030 0.000 2.461 574 V HA 0.218 4.340 4.120 0.003 0.000 0.275 574 V C -0.075 176.000 176.094 -0.032 0.000 1.047 574 V CA -0.418 61.862 62.300 -0.034 0.000 0.955 574 V CB 1.630 33.435 31.823 -0.031 0.000 0.988 574 V HN -0.029 nan 8.190 nan 0.000 0.471 575 L N 7.282 128.482 121.223 -0.038 0.000 2.595 575 L HA 0.521 4.862 4.340 0.003 0.000 0.259 575 L C -1.006 175.835 176.870 -0.049 0.000 1.033 575 L CA 0.296 55.114 54.840 -0.036 0.000 0.901 575 L CB 1.024 43.062 42.059 -0.035 0.000 1.151 575 L HN 0.519 nan 8.230 nan 0.000 0.453 576 L N 3.572 124.773 121.223 -0.036 0.000 2.325 576 L HA 0.535 4.877 4.340 0.003 0.000 0.278 576 L C 0.096 176.962 176.870 -0.007 0.000 1.023 576 L CA -0.833 53.985 54.840 -0.037 0.000 0.811 576 L CB 1.645 43.705 42.059 0.001 0.000 1.249 576 L HN 0.592 nan 8.230 nan 0.000 0.431 577 D N 2.270 122.668 120.400 -0.003 0.000 2.360 577 D HA 0.064 4.706 4.640 0.003 0.000 0.242 577 D C 1.012 177.354 176.300 0.069 0.000 1.184 577 D CA 0.133 54.154 54.000 0.035 0.000 0.930 577 D CB 1.583 42.415 40.800 0.054 0.000 1.161 577 D HN 0.602 nan 8.370 nan 0.000 0.447 578 A N 1.663 124.511 122.820 0.047 0.000 1.954 578 A HA -0.248 4.074 4.320 0.003 0.000 0.222 578 A C 1.667 179.275 177.584 0.040 0.000 1.199 578 A CA 1.677 53.735 52.037 0.035 0.000 0.657 578 A CB -0.426 18.588 19.000 0.023 0.000 0.823 578 A HN 0.668 nan 8.150 nan 0.000 0.463 579 E N -1.642 118.595 120.200 0.062 0.000 2.501 579 E HA 0.108 4.460 4.350 0.003 0.000 0.200 579 E C 0.547 177.128 176.600 -0.031 0.000 1.016 579 E CA 0.118 56.523 56.400 0.008 0.000 0.921 579 E CB -0.004 29.683 29.700 -0.021 0.000 1.034 579 E HN 0.825 nan 8.360 nan 0.000 0.468 580 H N 0.307 119.367 119.070 -0.017 0.000 2.595 580 H HA 0.130 4.688 4.556 0.003 0.000 0.265 580 H C 0.423 175.739 175.328 -0.021 0.000 0.953 580 H CA 0.158 56.194 56.048 -0.021 0.000 1.197 580 H CB 0.537 30.285 29.762 -0.024 0.000 1.438 580 H HN -0.002 nan 8.280 nan 0.000 0.531 581 E N 0.365 120.614 120.200 0.081 0.000 2.415 581 E HA 0.130 4.482 4.350 0.003 0.000 0.262 581 E C 1.102 177.710 176.600 0.013 0.000 1.038 581 E CA 0.876 57.299 56.400 0.037 0.000 0.921 581 E CB 0.632 30.347 29.700 0.025 0.000 0.950 581 E HN 0.610 nan 8.360 nan 0.000 0.438 582 G N 2.593 111.397 108.800 0.006 0.000 2.184 582 G HA2 -0.358 3.603 3.960 0.003 0.000 0.264 582 G HA3 -0.358 3.603 3.960 0.003 0.000 0.264 582 G C 0.842 175.736 174.900 -0.009 0.000 0.975 582 G CA 0.785 45.883 45.100 -0.003 0.000 0.642 582 G HN 0.504 nan 8.290 nan 0.000 0.536 583 K N -0.925 119.470 120.400 -0.009 0.000 2.354 583 K HA 0.533 4.855 4.320 0.003 0.000 0.194 583 K C 0.665 177.254 176.600 -0.017 0.000 1.038 583 K CA 0.366 56.641 56.287 -0.020 0.000 1.052 583 K CB 0.951 33.428 32.500 -0.038 0.000 0.861 583 K HN 0.493 nan 8.250 nan 0.000 0.535 584 I N 0.715 121.277 120.570 -0.012 0.000 2.752 584 I HA 0.137 4.309 4.170 0.003 0.000 0.295 584 I C -1.617 174.487 176.117 -0.022 0.000 1.219 584 I CA -0.871 60.417 61.300 -0.020 0.000 1.030 584 I CB 2.571 40.557 38.000 -0.023 0.000 1.259 584 I HN -0.182 nan 8.210 nan 0.000 0.423 585 E N 4.626 124.809 120.200 -0.028 0.000 2.289 585 E HA 0.404 4.756 4.350 0.003 0.000 0.278 585 E C -1.407 175.163 176.600 -0.050 0.000 1.032 585 E CA -0.167 56.214 56.400 -0.032 0.000 0.854 585 E CB 1.309 30.993 29.700 -0.027 0.000 1.046 585 E HN 0.309 nan 8.360 nan 0.000 0.409 586 V N 6.545 126.428 119.914 -0.051 0.000 2.370 586 V HA 0.369 4.491 4.120 0.003 0.000 0.283 586 V C -0.066 175.977 176.094 -0.086 0.000 1.023 586 V CA -0.546 61.715 62.300 -0.064 0.000 0.857 586 V CB 1.005 32.800 31.823 -0.048 0.000 0.985 586 V HN 0.607 nan 8.190 nan 0.000 0.443 587 I N 8.067 128.559 120.570 -0.130 0.000 2.390 587 I HA 0.368 4.540 4.170 0.003 0.000 0.283 587 I C -2.326 173.700 176.117 -0.151 0.000 1.016 587 I CA -1.886 59.300 61.300 -0.190 0.000 1.151 587 I CB 2.202 39.961 38.000 -0.403 0.000 1.293 587 I HN 0.422 nan 8.210 nan 0.000 0.458 588 P HA 0.238 nan 4.420 nan 0.000 0.279 588 P C -0.752 176.514 177.300 -0.057 0.000 1.239 588 P CA -0.183 62.877 63.100 -0.066 0.000 0.789 588 P CB 1.812 33.487 31.700 -0.042 0.000 0.933 589 V N -0.432 119.456 119.914 -0.045 0.000 2.962 589 V HA 0.528 4.650 4.120 0.003 0.000 0.313 589 V C 0.743 176.824 176.094 -0.021 0.000 1.099 589 V CA -0.505 61.780 62.300 -0.025 0.000 0.971 589 V CB 1.470 33.278 31.823 -0.024 0.000 1.028 589 V HN 0.401 nan 8.190 nan 0.000 0.430 590 S N 1.532 117.222 115.700 -0.016 0.000 2.468 590 S HA 0.393 4.865 4.470 0.003 0.000 0.226 590 S C 0.582 175.165 174.600 -0.028 0.000 1.051 590 S CA 0.252 58.441 58.200 -0.019 0.000 0.943 590 S CB -0.024 63.167 63.200 -0.014 0.000 0.810 590 S HN 0.821 nan 8.310 nan 0.000 0.509 591 R N -0.786 119.691 120.500 -0.038 0.000 2.781 591 R HA 0.388 4.729 4.340 0.003 0.000 0.269 591 R C 0.061 176.307 176.300 -0.090 0.000 1.025 591 R CA -0.712 55.350 56.100 -0.063 0.000 0.914 591 R CB 0.686 30.942 30.300 -0.073 0.000 1.236 591 R HN -0.013 nan 8.270 nan 0.000 0.465 592 I N 2.284 122.770 120.570 -0.140 0.000 2.361 592 I HA -0.250 3.922 4.170 0.003 0.000 0.251 592 I C 1.837 177.803 176.117 -0.252 0.000 1.133 592 I CA 1.673 62.855 61.300 -0.196 0.000 1.413 592 I CB -0.323 37.523 38.000 -0.258 0.000 1.073 592 I HN 0.640 nan 8.210 nan 0.000 0.424 593 N N 0.203 118.741 118.700 -0.271 0.000 2.331 593 N HA -0.209 4.532 4.740 0.003 0.000 0.180 593 N C 1.531 176.978 175.510 -0.105 0.000 1.019 593 N CA 1.356 54.256 53.050 -0.250 0.000 0.881 593 N CB -0.588 37.789 38.487 -0.183 0.000 0.972 593 N HN 0.510 nan 8.380 nan 0.000 0.435 594 E N 0.709 120.875 120.200 -0.057 0.000 2.106 594 E HA -0.047 4.305 4.350 0.003 0.000 0.192 594 E C 2.123 178.789 176.600 0.109 0.000 0.984 594 E CA 0.846 57.264 56.400 0.030 0.000 0.806 594 E CB 0.056 29.793 29.700 0.063 0.000 0.750 594 E HN 0.107 nan 8.360 nan 0.000 0.458 595 V N 1.679 121.615 119.914 0.037 0.000 2.287 595 V HA -0.286 3.836 4.120 0.003 0.000 0.248 595 V C 2.311 178.434 176.094 0.049 0.000 1.053 595 V CA 1.632 63.959 62.300 0.045 0.000 1.027 595 V CB -0.518 31.293 31.823 -0.020 0.000 0.646 595 V HN 0.280 nan 8.190 nan 0.000 0.447 596 L N -0.551 120.664 121.223 -0.014 0.000 2.083 596 L HA -0.137 4.205 4.340 0.003 0.000 0.209 596 L C 2.751 179.630 176.870 0.015 0.000 1.083 596 L CA 1.304 56.143 54.840 -0.002 0.000 0.752 596 L CB -0.731 41.306 42.059 -0.037 0.000 0.899 596 L HN 0.318 nan 8.230 nan 0.000 0.433 597 E N -0.150 120.038 120.200 -0.020 0.000 2.118 597 E HA -0.231 4.121 4.350 0.003 0.000 0.195 597 E C 2.058 178.578 176.600 -0.134 0.000 0.992 597 E CA 1.553 57.901 56.400 -0.088 0.000 0.804 597 E CB -0.262 29.345 29.700 -0.155 0.000 0.741 597 E HN 0.628 nan 8.360 nan 0.000 0.458 598 H N -0.996 118.081 119.070 0.012 0.000 2.470 598 H HA -0.026 4.532 4.556 0.003 0.000 0.289 598 H C 1.968 177.317 175.328 0.035 0.000 1.033 598 H CA 1.297 57.356 56.048 0.017 0.000 1.331 598 H CB 0.513 30.274 29.762 -0.001 0.000 1.414 598 H HN 0.112 nan 8.280 nan 0.000 0.545 599 V N -2.514 117.482 119.914 0.136 0.000 3.572 599 V HA 0.239 4.361 4.120 0.003 0.000 0.260 599 V C 0.575 176.766 176.094 0.162 0.000 1.324 599 V CA -0.143 62.225 62.300 0.112 0.000 1.068 599 V CB 0.013 31.873 31.823 0.062 0.000 0.837 599 V HN 0.027 nan 8.190 nan 0.000 0.450 600 L N 2.249 123.556 121.223 0.139 0.000 2.397 600 L HA 0.357 4.699 4.340 0.003 0.000 0.271 600 L C 0.607 177.586 176.870 0.182 0.000 1.148 600 L CA 0.085 55.018 54.840 0.155 0.000 0.825 600 L CB 0.875 42.989 42.059 0.093 0.000 1.117 600 L HN 0.377 nan 8.230 nan 0.000 0.456 601 E N 2.131 122.421 120.200 0.149 0.000 2.415 601 E HA -0.046 4.306 4.350 0.003 0.000 0.263 601 E C -0.751 175.785 176.600 -0.106 0.000 0.995 601 E CA -0.668 55.639 56.400 -0.155 0.000 0.915 601 E CB 0.571 30.052 29.700 -0.365 0.000 0.951 601 E HN 0.369 nan 8.360 nan 0.000 0.449 602 D N 2.636 122.961 120.400 -0.124 0.000 2.443 602 D HA 0.363 5.004 4.640 0.003 0.000 0.239 602 D C 0.226 176.478 176.300 -0.080 0.000 1.136 602 D CA 0.975 54.931 54.000 -0.074 0.000 0.879 602 D CB 1.350 42.114 40.800 -0.060 0.000 1.195 602 D HN 0.650 nan 8.370 nan 0.000 0.443 603 G N 0.721 109.492 108.800 -0.048 0.000 2.320 603 G HA2 -0.030 3.932 3.960 0.003 0.000 0.297 603 G HA3 -0.030 3.932 3.960 0.003 0.000 0.297 603 G C 0.446 175.332 174.900 -0.024 0.000 1.344 603 G CA -0.678 44.397 45.100 -0.042 0.000 0.851 603 G HN 0.294 nan 8.290 nan 0.000 0.567 604 K N -0.211 120.177 120.400 -0.020 0.000 2.063 604 K HA -0.097 4.224 4.320 0.003 0.000 0.208 604 K C 2.496 179.091 176.600 -0.008 0.000 1.048 604 K CA 1.711 57.990 56.287 -0.013 0.000 0.928 604 K CB -0.216 32.277 32.500 -0.013 0.000 0.713 604 K HN 0.460 nan 8.250 nan 0.000 0.442 605 K N 0.681 121.077 120.400 -0.007 0.000 2.032 605 K HA -0.194 4.128 4.320 0.003 0.000 0.209 605 K C 2.178 178.784 176.600 0.011 0.000 1.048 605 K CA 1.433 57.721 56.287 0.001 0.000 0.927 605 K CB -0.105 32.397 32.500 0.003 0.000 0.712 605 K HN 0.080 nan 8.250 nan 0.000 0.441 606 K N 0.946 121.352 120.400 0.010 0.000 2.057 606 K HA -0.155 4.167 4.320 0.003 0.000 0.207 606 K C 1.721 178.336 176.600 0.024 0.000 1.049 606 K CA 1.511 57.813 56.287 0.025 0.000 0.931 606 K CB 0.032 32.541 32.500 0.015 0.000 0.714 606 K HN 0.049 nan 8.250 nan 0.000 0.440 607 N N 0.939 119.644 118.700 0.009 0.000 2.120 607 N HA -0.171 4.571 4.740 0.003 0.000 0.188 607 N C 1.779 177.294 175.510 0.009 0.000 1.024 607 N CA 0.954 54.008 53.050 0.007 0.000 0.852 607 N CB -0.283 38.203 38.487 -0.002 0.000 1.003 607 N HN 0.265 nan 8.380 nan 0.000 0.424 608 R N 0.501 121.003 120.500 0.003 0.000 2.081 608 R HA -0.076 4.266 4.340 0.003 0.000 0.235 608 R C 2.053 178.347 176.300 -0.010 0.000 1.131 608 R CA 0.917 57.014 56.100 -0.005 0.000 0.960 608 R CB -0.401 29.893 30.300 -0.009 0.000 0.856 608 R HN 0.137 nan 8.270 nan 0.000 0.436 609 L N 0.683 121.910 121.223 0.008 0.000 2.046 609 L HA -0.155 4.186 4.340 0.003 0.000 0.208 609 L C 2.187 179.088 176.870 0.052 0.000 1.077 609 L CA 1.701 56.548 54.840 0.012 0.000 0.747 609 L CB -0.275 41.831 42.059 0.079 0.000 0.896 609 L HN 0.197 nan 8.230 nan 0.000 0.432 610 M N -0.721 118.935 119.600 0.093 0.000 2.229 610 M HA -0.101 4.380 4.480 0.003 0.000 0.264 610 M C 2.543 178.889 176.300 0.076 0.000 1.063 610 M CA 1.570 56.949 55.300 0.131 0.000 1.114 610 M CB -1.562 31.086 32.600 0.081 0.000 1.387 610 M HN 0.610 nan 8.290 nan 0.000 0.420 611 S N 0.502 116.218 115.700 0.027 0.000 2.383 611 S HA -0.166 4.305 4.470 0.003 0.000 0.229 611 S C 1.912 176.505 174.600 -0.012 0.000 1.030 611 S CA 1.153 59.358 58.200 0.007 0.000 1.002 611 S CB -0.396 62.801 63.200 -0.005 0.000 0.829 611 S HN 0.483 nan 8.310 nan 0.000 0.467 612 K N 0.002 120.361 120.400 -0.068 0.000 2.057 612 K HA 0.090 4.412 4.320 0.003 0.000 0.206 612 K C 1.455 177.968 176.600 -0.145 0.000 1.050 612 K CA 1.274 57.477 56.287 -0.139 0.000 0.935 612 K CB -0.323 32.017 32.500 -0.267 0.000 0.715 612 K HN 0.391 nan 8.250 nan 0.000 0.439 613 F N 1.849 121.780 119.950 -0.032 0.000 2.748 613 F HA 0.015 4.543 4.527 0.002 0.000 0.299 613 F C 2.063 177.758 175.800 -0.174 0.000 1.154 613 F CA 0.482 58.398 58.000 -0.141 0.000 1.446 613 F CB -0.233 38.697 39.000 -0.118 0.000 1.112 613 F HN -0.033 nan 8.300 nan 0.000 0.584 614 K N 0.550 120.983 120.400 0.055 0.000 2.074 614 K HA -0.217 4.105 4.320 0.003 0.000 0.209 614 K C 1.916 178.511 176.600 -0.008 0.000 1.048 614 K CA 1.649 57.947 56.287 0.018 0.000 0.926 614 K CB -0.004 32.509 32.500 0.021 0.000 0.713 614 K HN 0.045 nan 8.250 nan 0.000 0.444 615 E N 0.902 121.106 120.200 0.007 0.000 2.150 615 E HA -0.175 4.177 4.350 0.003 0.000 0.193 615 E C 1.970 178.547 176.600 -0.039 0.000 0.985 615 E CA 0.694 57.130 56.400 0.061 0.000 0.814 615 E CB -0.161 29.668 29.700 0.215 0.000 0.752 615 E HN 0.424 nan 8.360 nan 0.000 0.466 616 L N 0.987 121.946 121.223 -0.440 0.000 2.017 616 L HA -0.210 4.132 4.340 0.003 0.000 0.208 616 L C 2.535 179.295 176.870 -0.182 0.000 1.073 616 L CA 1.794 56.285 54.840 -0.582 0.000 0.745 616 L CB -0.149 41.399 42.059 -0.852 0.000 0.894 616 L HN 0.077 nan 8.230 nan 0.000 0.432 617 E N -0.122 120.004 120.200 -0.124 0.000 2.058 617 E HA -0.267 4.085 4.350 0.003 0.000 0.194 617 E C 2.278 178.864 176.600 -0.024 0.000 0.997 617 E CA 1.653 58.018 56.400 -0.059 0.000 0.801 617 E CB -0.198 29.478 29.700 -0.041 0.000 0.746 617 E HN 0.562 nan 8.360 nan 0.000 0.450 618 L N 0.299 121.516 121.223 -0.009 0.000 2.046 618 L HA -0.174 4.168 4.340 0.003 0.000 0.208 618 L C 2.645 179.531 176.870 0.027 0.000 1.077 618 L CA 1.116 55.964 54.840 0.013 0.000 0.747 618 L CB -0.452 41.622 42.059 0.025 0.000 0.896 618 L HN 0.251 nan 8.230 nan 0.000 0.432 619 A N -0.290 122.557 122.820 0.045 0.000 1.972 619 A HA -0.147 4.175 4.320 0.003 0.000 0.219 619 A C 2.422 180.033 177.584 0.045 0.000 1.169 619 A CA 1.752 53.829 52.037 0.067 0.000 0.635 619 A CB -0.546 18.533 19.000 0.131 0.000 0.810 619 A HN 0.432 nan 8.150 nan 0.000 0.446 620 A N -0.971 121.864 122.820 0.024 0.000 1.975 620 A HA 0.405 4.727 4.320 0.003 0.000 0.215 620 A C 1.187 178.778 177.584 0.011 0.000 1.170 620 A CA 0.903 52.949 52.037 0.016 0.000 0.656 620 A CB -0.303 18.695 19.000 -0.003 0.000 0.821 620 A HN 0.275 nan 8.150 nan 0.000 0.449 621 V N 0.000 119.919 119.914 0.008 0.000 2.409 621 V HA 0.000 4.122 4.120 0.003 0.000 0.244 621 V CA 0.000 62.304 62.300 0.006 0.000 1.235 621 V CB 0.000 31.824 31.823 0.002 0.000 1.184 621 V HN 0.000 nan 8.190 nan 0.000 0.556