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 2j0l_1_A DATA FIRST_RESID 411 DATA SEQUENCE STRDYEIQRE RIELGRCIGE GQFGDVHQGI YMSPENPAMA VAIKTCKNCT DATA SEQUENCE SDSVREKFLQ EALTMRQFDH PHIVKLIGVI TENPVWIIME LCTLGELRSF DATA SEQUENCE LQVRKFSLDL ASLILYAYQL STALAYLESK RFVHRDIAAR NVLVSSNDCV DATA SEQUENCE KLGDFGLSRY MEDSTXXKAS KGKLPIKWMA PESINFRRFT SASDVWMFGV DATA SEQUENCE CMWEILMHGV KPFQGVKNND VIGRIENGER LPMPPNCPPT LYSLMTKCWA DATA SEQUENCE YDPSRRPRFT ELKAQLSTIL EEEKLQ 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 411 S HA 0.000 nan 4.470 nan 0.000 0.327 411 S C 0.000 174.583 174.600 -0.028 0.000 1.055 411 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 411 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 412 T N 1.588 116.120 114.554 -0.036 0.000 1.661 412 T HA 0.041 4.394 4.350 0.005 0.000 0.658 412 T C -1.287 173.370 174.700 -0.073 0.000 0.938 412 T CA -0.539 61.537 62.100 -0.040 0.000 3.467 412 T CB -0.382 68.470 68.868 -0.027 0.000 2.043 412 T HN 0.652 nan 8.240 nan 0.000 0.472 413 R N 2.312 122.750 120.500 -0.104 0.000 2.421 413 R HA 0.195 4.538 4.340 0.005 0.000 0.305 413 R C -0.320 175.817 176.300 -0.271 0.000 1.039 413 R CA -0.089 55.870 56.100 -0.234 0.000 1.003 413 R CB 0.466 30.571 30.300 -0.326 0.000 0.959 413 R HN 0.646 nan 8.270 nan 0.000 0.427 414 D N 3.827 124.068 120.400 -0.266 0.000 2.329 414 D HA 0.058 4.700 4.640 0.005 0.000 0.232 414 D C 0.074 176.230 176.300 -0.241 0.000 1.088 414 D CA -0.321 53.578 54.000 -0.167 0.000 0.835 414 D CB 0.546 41.296 40.800 -0.083 0.000 1.078 414 D HN 0.423 nan 8.370 nan 0.000 0.495 415 Y N 1.144 121.421 120.300 -0.038 0.000 2.523 415 Y HA 0.065 4.618 4.550 0.006 0.000 0.279 415 Y C 0.985 176.857 175.900 -0.046 0.000 1.139 415 Y CA 0.109 58.178 58.100 -0.051 0.000 1.296 415 Y CB 0.375 38.793 38.460 -0.070 0.000 1.045 415 Y HN 0.247 nan 8.280 nan 0.000 0.538 416 E N 1.711 121.961 120.200 0.082 0.000 2.220 416 E HA 0.103 4.455 4.350 0.005 0.000 0.272 416 E C -0.187 176.433 176.600 0.034 0.000 1.099 416 E CA 0.240 56.667 56.400 0.046 0.000 0.907 416 E CB 0.630 30.346 29.700 0.026 0.000 1.022 416 E HN 0.348 nan 8.360 nan 0.000 0.428 417 I N 2.305 122.895 120.570 0.034 0.000 2.664 417 I HA 0.108 4.280 4.170 0.005 0.000 0.308 417 I C 0.590 176.742 176.117 0.057 0.000 0.984 417 I CA -0.775 60.557 61.300 0.052 0.000 1.213 417 I CB 1.066 39.069 38.000 0.005 0.000 1.379 417 I HN 0.201 nan 8.210 nan 0.000 0.501 418 Q N 3.242 123.097 119.800 0.091 0.000 2.257 418 Q HA 0.346 4.689 4.340 0.005 0.000 0.255 418 Q C 0.555 176.605 176.000 0.083 0.000 0.920 418 Q CA -0.595 55.244 55.803 0.061 0.000 0.927 418 Q CB 2.046 30.818 28.738 0.057 0.000 1.229 418 Q HN 0.417 nan 8.270 nan 0.000 0.433 419 R N 1.573 122.086 120.500 0.022 0.000 2.159 419 R HA -0.197 4.146 4.340 0.005 0.000 0.237 419 R C 0.711 177.068 176.300 0.094 0.000 1.131 419 R CA 1.403 57.521 56.100 0.029 0.000 0.982 419 R CB 0.358 30.579 30.300 -0.131 0.000 0.868 419 R HN 0.663 nan 8.270 nan 0.000 0.453 420 E N -0.345 119.894 120.200 0.066 0.000 2.204 420 E HA -0.120 4.233 4.350 0.005 0.000 0.194 420 E C 1.598 178.252 176.600 0.090 0.000 0.989 420 E CA 0.882 57.321 56.400 0.066 0.000 0.824 420 E CB 0.033 29.755 29.700 0.037 0.000 0.756 420 E HN 0.211 nan 8.360 nan 0.000 0.477 421 R N -0.046 120.532 120.500 0.129 0.000 2.299 421 R HA 0.087 4.430 4.340 0.005 0.000 0.197 421 R C -0.049 176.396 176.300 0.241 0.000 0.971 421 R CA 0.288 56.480 56.100 0.153 0.000 1.030 421 R CB 0.337 30.764 30.300 0.212 0.000 0.932 421 R HN 0.106 nan 8.270 nan 0.000 0.477 422 I N 1.054 121.777 120.570 0.254 0.000 2.354 422 I HA 0.200 4.373 4.170 0.005 0.000 0.292 422 I C -0.107 176.131 176.117 0.201 0.000 0.989 422 I CA -0.503 60.960 61.300 0.271 0.000 1.188 422 I CB 1.616 39.842 38.000 0.377 0.000 1.342 422 I HN -0.037 nan 8.210 nan 0.000 0.457 423 E N 5.374 125.655 120.200 0.135 0.000 2.113 423 E HA 0.269 4.621 4.350 0.005 0.000 0.273 423 E C -1.197 175.427 176.600 0.039 0.000 0.924 423 E CA -0.961 55.493 56.400 0.090 0.000 0.764 423 E CB 1.749 31.487 29.700 0.064 0.000 1.104 423 E HN 0.327 nan 8.360 nan 0.000 0.406 424 L N 4.670 125.901 121.223 0.014 0.000 2.361 424 L HA 0.362 4.705 4.340 0.005 0.000 0.278 424 L C 0.337 177.184 176.870 -0.039 0.000 1.113 424 L CA 0.556 55.330 54.840 -0.109 0.000 0.849 424 L CB 0.905 42.852 42.059 -0.187 0.000 1.155 424 L HN 0.611 nan 8.230 nan 0.000 0.452 425 G N 4.736 113.528 108.800 -0.013 0.000 2.857 425 G HA2 0.460 4.423 3.960 0.005 0.000 0.217 425 G HA3 0.460 4.423 3.960 0.005 0.000 0.217 425 G C -0.599 174.381 174.900 0.134 0.000 1.357 425 G CA -0.881 44.247 45.100 0.047 0.000 1.033 425 G HN 0.830 nan 8.290 nan 0.000 0.571 426 R N -2.159 118.397 120.500 0.093 0.000 2.679 426 R HA 0.344 4.687 4.340 0.005 0.000 0.269 426 R C -0.042 176.241 176.300 -0.029 0.000 1.076 426 R CA -0.502 55.643 56.100 0.074 0.000 1.160 426 R CB 0.182 30.492 30.300 0.018 0.000 1.054 426 R HN 0.374 nan 8.270 nan 0.000 0.507 427 C N 4.347 123.512 119.300 -0.224 0.000 2.648 427 C HA 0.231 4.694 4.460 0.005 0.000 0.415 427 C C 1.514 176.364 174.990 -0.234 0.000 1.366 427 C CA -0.535 58.173 59.018 -0.517 0.000 1.756 427 C CB -1.504 25.956 27.740 -0.468 0.000 2.549 427 C HN 0.947 nan 8.230 nan 0.000 0.597 428 I N 4.124 124.573 120.570 -0.201 0.000 4.139 428 I HA 0.548 4.720 4.170 0.005 0.000 0.335 428 I C 0.817 176.891 176.117 -0.072 0.000 1.327 428 I CA 0.402 61.645 61.300 -0.095 0.000 1.112 428 I CB -0.213 37.753 38.000 -0.055 0.000 1.058 428 I HN 0.735 nan 8.210 nan 0.000 0.396 429 G N 0.927 109.670 108.800 -0.095 0.000 2.427 429 G HA2 0.440 4.403 3.960 0.005 0.000 0.306 429 G HA3 0.440 4.403 3.960 0.005 0.000 0.306 429 G C -2.027 172.843 174.900 -0.051 0.000 1.280 429 G CA -0.533 44.535 45.100 -0.053 0.000 0.837 429 G HN 0.170 nan 8.290 nan 0.000 0.482 430 E N -1.119 119.071 120.200 -0.016 0.000 2.272 430 E HA 0.621 4.974 4.350 0.005 0.000 0.269 430 E C 0.180 176.798 176.600 0.031 0.000 0.877 430 E CA -0.394 56.009 56.400 0.004 0.000 0.755 430 E CB 1.754 31.452 29.700 -0.003 0.000 1.192 430 E HN 0.872 nan 8.360 nan 0.000 0.422 431 G N 1.604 110.445 108.800 0.069 0.000 2.705 431 G HA2 0.113 4.076 3.960 0.005 0.000 0.299 431 G HA3 0.113 4.076 3.960 0.005 0.000 0.299 431 G C 0.203 175.143 174.900 0.067 0.000 1.315 431 G CA -0.330 44.831 45.100 0.102 0.000 1.045 431 G HN 0.626 nan 8.290 nan 0.000 0.517 432 Q N -1.166 118.657 119.800 0.039 0.000 2.224 432 Q HA -0.006 4.337 4.340 0.005 0.000 0.203 432 Q C 1.624 177.459 176.000 -0.276 0.000 0.970 432 Q CA 1.387 57.089 55.803 -0.168 0.000 0.865 432 Q CB -0.062 28.483 28.738 -0.322 0.000 0.922 432 Q HN 0.576 nan 8.270 nan 0.000 0.445 433 F N -1.079 118.917 119.950 0.078 0.000 2.746 433 F HA 0.300 4.824 4.527 -0.005 0.000 0.297 433 F C 1.092 176.871 175.800 -0.036 0.000 1.113 433 F CA 0.367 58.380 58.000 0.022 0.000 1.367 433 F CB 1.107 40.142 39.000 0.057 0.000 1.111 433 F HN 0.016 nan 8.300 nan 0.000 0.590 434 G N -0.809 108.082 108.800 0.151 0.000 2.343 434 G HA2 0.060 4.023 3.960 0.005 0.000 0.289 434 G HA3 0.060 4.023 3.960 0.005 0.000 0.289 434 G C -1.962 172.995 174.900 0.095 0.000 1.295 434 G CA -1.165 43.990 45.100 0.093 0.000 0.869 434 G HN -0.229 nan 8.290 nan 0.000 0.522 435 D N -0.178 120.273 120.400 0.084 0.000 2.414 435 D HA 0.417 5.060 4.640 0.005 0.000 0.242 435 D C 0.479 176.828 176.300 0.082 0.000 1.129 435 D CA 0.268 54.294 54.000 0.044 0.000 0.885 435 D CB 1.652 42.470 40.800 0.030 0.000 1.198 435 D HN 0.335 nan 8.370 nan 0.000 0.437 436 V N 2.548 122.456 119.914 -0.011 0.000 2.435 436 V HA 0.304 4.427 4.120 0.005 0.000 0.290 436 V C -0.254 175.768 176.094 -0.119 0.000 1.030 436 V CA -0.631 61.679 62.300 0.017 0.000 0.881 436 V CB 1.365 33.199 31.823 0.017 0.000 0.983 436 V HN 0.486 nan 8.190 nan 0.000 0.445 437 H N 1.807 120.814 119.070 -0.105 0.000 2.621 437 H HA 0.568 5.134 4.556 0.017 0.000 0.360 437 H C -0.021 175.246 175.328 -0.101 0.000 1.163 437 H CA -0.676 55.304 56.048 -0.114 0.000 1.194 437 H CB 1.489 31.140 29.762 -0.184 0.000 1.649 437 H HN 0.755 nan 8.280 nan 0.000 0.532 438 Q N 0.870 120.692 119.800 0.036 0.000 2.256 438 Q HA 0.695 5.038 4.340 0.005 0.000 0.232 438 Q C -0.227 175.781 176.000 0.013 0.000 0.965 438 Q CA -0.841 54.971 55.803 0.015 0.000 0.908 438 Q CB 1.659 30.402 28.738 0.009 0.000 1.209 438 Q HN 0.769 nan 8.270 nan 0.000 0.489 439 G N 0.138 108.940 108.800 0.004 0.000 2.490 439 G HA2 0.449 4.412 3.960 0.005 0.000 0.308 439 G HA3 0.449 4.412 3.960 0.005 0.000 0.308 439 G C -1.629 173.292 174.900 0.036 0.000 1.286 439 G CA -0.760 44.343 45.100 0.004 0.000 0.825 439 G HN 0.490 nan 8.290 nan 0.000 0.479 440 I N 0.320 120.926 120.570 0.059 0.000 2.582 440 I HA 0.387 4.560 4.170 0.005 0.000 0.292 440 I C -1.550 174.665 176.117 0.164 0.000 1.066 440 I CA -0.766 60.587 61.300 0.089 0.000 1.053 440 I CB 1.896 39.930 38.000 0.057 0.000 1.241 440 I HN 0.573 nan 8.210 nan 0.000 0.421 441 Y N 6.856 127.171 120.300 0.025 0.000 2.335 441 Y HA 0.652 5.205 4.550 0.006 0.000 0.338 441 Y C -0.796 175.119 175.900 0.025 0.000 0.977 441 Y CA -0.954 57.166 58.100 0.034 0.000 1.114 441 Y CB 1.514 39.995 38.460 0.035 0.000 1.182 441 Y HN 0.525 nan 8.280 nan 0.000 0.463 442 M N 3.634 123.046 119.600 -0.315 0.000 2.724 442 M HA 0.671 5.154 4.480 0.005 0.000 0.310 442 M C -0.588 175.463 176.300 -0.416 0.000 1.217 442 M CA -0.601 54.524 55.300 -0.291 0.000 0.894 442 M CB 2.288 34.823 32.600 -0.108 0.000 1.719 442 M HN 0.598 nan 8.290 nan 0.000 0.479 443 S N -0.334 115.212 115.700 -0.257 0.000 2.607 443 S HA 0.482 4.955 4.470 0.005 0.000 0.273 443 S C -2.206 172.329 174.600 -0.108 0.000 1.148 443 S CA -0.876 57.208 58.200 -0.194 0.000 0.833 443 S CB 1.694 64.773 63.200 -0.201 0.000 1.130 443 S HN 0.489 nan 8.310 nan 0.000 0.470 444 P HA 0.191 nan 4.420 nan 0.000 0.221 444 P C -0.118 177.152 177.300 -0.050 0.000 1.150 444 P CA 0.960 64.029 63.100 -0.053 0.000 0.800 444 P CB 0.320 31.996 31.700 -0.040 0.000 0.787 445 E N -0.799 119.366 120.200 -0.059 0.000 2.413 445 E HA 0.142 4.495 4.350 0.005 0.000 0.277 445 E C -0.650 175.915 176.600 -0.060 0.000 0.958 445 E CA -0.659 55.712 56.400 -0.049 0.000 0.779 445 E CB 1.530 31.208 29.700 -0.037 0.000 1.278 445 E HN 0.028 nan 8.360 nan 0.000 0.456 446 N N 0.435 119.107 118.700 -0.047 0.000 2.688 446 N HA -0.135 4.608 4.740 0.005 0.000 0.258 446 N C -2.468 173.001 175.510 -0.068 0.000 1.016 446 N CA 0.598 53.621 53.050 -0.046 0.000 0.747 446 N CB -1.380 37.086 38.487 -0.035 0.000 0.895 446 N HN 0.238 nan 8.380 nan 0.000 0.543 447 P HA 0.476 nan 4.420 nan 0.000 0.340 447 P C -0.454 176.806 177.300 -0.068 0.000 1.299 447 P CA 0.627 63.669 63.100 -0.097 0.000 0.813 447 P CB -0.330 31.321 31.700 -0.082 0.000 1.911 448 A N -0.291 122.494 122.820 -0.058 0.000 1.633 448 A HA -0.160 4.163 4.320 0.005 0.000 0.242 448 A C 0.420 178.005 177.584 0.002 0.000 1.141 448 A CA 0.792 52.813 52.037 -0.025 0.000 0.839 448 A CB -2.128 16.865 19.000 -0.012 0.000 1.116 448 A HN 0.484 nan 8.150 nan 0.000 0.290 449 M N 2.844 122.459 119.600 0.024 0.000 2.101 449 M HA 0.550 5.033 4.480 0.005 0.000 0.340 449 M C 0.355 176.712 176.300 0.095 0.000 1.057 449 M CA -0.223 55.120 55.300 0.072 0.000 0.984 449 M CB 1.186 33.864 32.600 0.130 0.000 1.560 449 M HN 0.904 nan 8.290 nan 0.000 0.435 450 A N 4.809 127.666 122.820 0.061 0.000 2.488 450 A HA 0.516 4.839 4.320 0.005 0.000 0.249 450 A C -0.376 177.240 177.584 0.053 0.000 1.083 450 A CA -0.373 51.695 52.037 0.052 0.000 0.768 450 A CB -0.129 18.889 19.000 0.031 0.000 1.017 450 A HN 0.877 nan 8.150 nan 0.000 0.496 451 V N -0.741 119.201 119.914 0.047 0.000 3.040 451 V HA 0.936 5.059 4.120 0.005 0.000 0.312 451 V C 0.083 176.179 176.094 0.003 0.000 1.115 451 V CA -0.552 61.764 62.300 0.026 0.000 0.998 451 V CB 1.374 33.213 31.823 0.027 0.000 1.042 451 V HN 1.621 nan 8.190 nan 0.000 0.433 452 A N 2.840 125.655 122.820 -0.008 0.000 2.306 452 A HA 0.915 5.238 4.320 0.005 0.000 0.314 452 A C -0.551 177.012 177.584 -0.035 0.000 1.164 452 A CA -0.635 51.394 52.037 -0.015 0.000 0.822 452 A CB 0.468 19.465 19.000 -0.004 0.000 1.130 452 A HN 0.961 nan 8.150 nan 0.000 0.496 453 I N 2.402 122.937 120.570 -0.058 0.000 2.448 453 I HA 0.231 4.403 4.170 0.005 0.000 0.281 453 I C -0.198 175.884 176.117 -0.059 0.000 1.027 453 I CA -0.271 60.952 61.300 -0.128 0.000 1.111 453 I CB 1.793 39.564 38.000 -0.382 0.000 1.236 453 I HN 0.549 nan 8.210 nan 0.000 0.452 454 K N 4.882 125.313 120.400 0.052 0.000 2.297 454 K HA 0.388 4.711 4.320 0.005 0.000 0.286 454 K C 0.303 177.073 176.600 0.284 0.000 1.053 454 K CA -0.321 56.083 56.287 0.196 0.000 0.940 454 K CB 1.210 33.878 32.500 0.279 0.000 1.019 454 K HN 0.679 nan 8.250 nan 0.000 0.475 455 T N -1.475 113.190 114.554 0.185 0.000 2.936 455 T HA 0.368 4.721 4.350 0.005 0.000 0.282 455 T C -0.356 174.280 174.700 -0.107 0.000 1.003 455 T CA -0.851 61.328 62.100 0.131 0.000 1.005 455 T CB 1.469 70.395 68.868 0.098 0.000 1.097 455 T HN 0.647 nan 8.240 nan 0.000 0.532 456 C N 2.518 121.639 119.300 -0.298 0.000 2.383 456 C HA 0.563 5.026 4.460 0.005 0.000 0.330 456 C C 1.407 176.287 174.990 -0.183 0.000 1.168 456 C CA -0.692 58.006 59.018 -0.533 0.000 1.374 456 C CB -0.088 26.876 27.740 -1.294 0.000 2.014 456 C HN 1.137 nan 8.230 nan 0.000 0.439 457 K N 2.320 122.685 120.400 -0.057 0.000 2.034 457 K HA -0.079 4.244 4.320 0.005 0.000 0.214 457 K C 1.001 177.592 176.600 -0.015 0.000 1.051 457 K CA 1.778 58.060 56.287 -0.008 0.000 0.931 457 K CB 0.022 32.532 32.500 0.016 0.000 0.715 457 K HN 0.707 nan 8.250 nan 0.000 0.446 458 N N 0.235 118.930 118.700 -0.009 0.000 2.908 458 N HA 0.064 4.807 4.740 0.005 0.000 0.316 458 N C -0.001 175.500 175.510 -0.016 0.000 1.619 458 N CA 0.020 53.069 53.050 -0.001 0.000 1.045 458 N CB 0.609 39.110 38.487 0.023 0.000 1.357 458 N HN 0.347 nan 8.380 nan 0.000 0.501 459 C N -1.915 117.352 119.300 -0.055 0.000 2.539 459 C HA 0.022 4.485 4.460 0.005 0.000 0.271 459 C C 2.498 177.470 174.990 -0.029 0.000 1.412 459 C CA 0.027 59.006 59.018 -0.064 0.000 1.729 459 C CB -1.882 25.793 27.740 -0.109 0.000 1.739 459 C HN 0.435 nan 8.230 nan 0.000 0.570 460 T N -0.722 113.820 114.554 -0.020 0.000 2.904 460 T HA -0.000 4.352 4.350 0.005 0.000 0.267 460 T C 0.822 175.521 174.700 -0.001 0.000 1.059 460 T CA 1.032 63.124 62.100 -0.012 0.000 1.137 460 T CB -0.551 68.310 68.868 -0.011 0.000 0.879 460 T HN 0.561 nan 8.240 nan 0.000 0.467 461 S N 2.568 118.273 115.700 0.008 0.000 2.510 461 S HA 0.188 4.661 4.470 0.005 0.000 0.279 461 S C 0.363 174.977 174.600 0.023 0.000 1.284 461 S CA -0.567 57.644 58.200 0.019 0.000 1.059 461 S CB 1.123 64.341 63.200 0.030 0.000 0.901 461 S HN 0.267 nan 8.310 nan 0.000 0.491 462 D N 2.682 123.094 120.400 0.020 0.000 2.133 462 D HA -0.153 4.490 4.640 0.005 0.000 0.195 462 D C 2.186 178.506 176.300 0.033 0.000 0.997 462 D CA 1.876 55.888 54.000 0.021 0.000 0.840 462 D CB -0.117 40.692 40.800 0.015 0.000 0.947 462 D HN 0.620 nan 8.370 nan 0.000 0.452 463 S N -0.421 115.304 115.700 0.042 0.000 2.355 463 S HA -0.120 4.352 4.470 0.005 0.000 0.222 463 S C 2.173 176.828 174.600 0.092 0.000 1.031 463 S CA 1.009 59.244 58.200 0.058 0.000 0.993 463 S CB -0.697 62.536 63.200 0.055 0.000 0.859 463 S HN 0.104 nan 8.310 nan 0.000 0.453 464 V N 2.463 122.441 119.914 0.106 0.000 2.287 464 V HA -0.154 3.969 4.120 0.005 0.000 0.248 464 V C 2.966 179.127 176.094 0.111 0.000 1.053 464 V CA 2.292 64.694 62.300 0.171 0.000 1.027 464 V CB -0.951 30.963 31.823 0.152 0.000 0.646 464 V HN 0.522 nan 8.190 nan 0.000 0.447 465 R N -0.133 120.402 120.500 0.060 0.000 2.091 465 R HA -0.227 4.116 4.340 0.005 0.000 0.238 465 R C 2.439 178.771 176.300 0.053 0.000 1.136 465 R CA 2.064 58.197 56.100 0.054 0.000 0.959 465 R CB -0.293 30.029 30.300 0.036 0.000 0.856 465 R HN 0.682 nan 8.270 nan 0.000 0.437 466 E N 0.207 120.429 120.200 0.037 0.000 2.058 466 E HA -0.220 4.132 4.350 0.005 0.000 0.194 466 E C 1.520 178.121 176.600 0.000 0.000 0.997 466 E CA 1.245 57.655 56.400 0.016 0.000 0.801 466 E CB 0.170 29.884 29.700 0.023 0.000 0.746 466 E HN 0.154 nan 8.360 nan 0.000 0.450 467 K N 0.210 120.635 120.400 0.042 0.000 2.097 467 K HA -0.159 4.164 4.320 0.005 0.000 0.206 467 K C 2.021 178.538 176.600 -0.138 0.000 1.049 467 K CA 0.955 57.284 56.287 0.070 0.000 0.933 467 K CB -0.690 31.986 32.500 0.294 0.000 0.717 467 K HN 0.226 nan 8.250 nan 0.000 0.442 468 F N 1.749 121.327 119.950 -0.619 0.000 2.113 468 F HA -0.080 4.442 4.527 -0.008 0.000 0.297 468 F C 1.884 177.430 175.800 -0.424 0.000 1.103 468 F CA 1.168 58.574 58.000 -0.990 0.000 1.248 468 F CB -0.298 38.118 39.000 -0.973 0.000 0.999 468 F HN -0.143 nan 8.300 nan 0.000 0.475 469 L N 0.268 121.287 121.223 -0.339 0.000 2.465 469 L HA -0.125 4.218 4.340 0.005 0.000 0.224 469 L C 2.244 178.948 176.870 -0.277 0.000 1.145 469 L CA 0.732 55.364 54.840 -0.347 0.000 0.834 469 L CB -0.649 41.327 42.059 -0.138 0.000 0.944 469 L HN 0.277 nan 8.230 nan 0.000 0.451 470 Q N 1.025 120.698 119.800 -0.211 0.000 2.124 470 Q HA -0.263 4.080 4.340 0.005 0.000 0.202 470 Q C 1.971 177.886 176.000 -0.140 0.000 0.977 470 Q CA 1.905 57.629 55.803 -0.133 0.000 0.850 470 Q CB -0.055 28.650 28.738 -0.056 0.000 0.901 470 Q HN 0.515 nan 8.270 nan 0.000 0.429 471 E N -0.696 119.400 120.200 -0.172 0.000 2.058 471 E HA -0.253 4.099 4.350 0.005 0.000 0.194 471 E C 1.739 178.223 176.600 -0.194 0.000 0.997 471 E CA 1.338 57.664 56.400 -0.124 0.000 0.801 471 E CB -0.332 29.294 29.700 -0.124 0.000 0.746 471 E HN 0.452 nan 8.360 nan 0.000 0.450 472 A N 0.887 123.536 122.820 -0.285 0.000 1.902 472 A HA -0.156 4.167 4.320 0.005 0.000 0.217 472 A C 2.139 179.520 177.584 -0.338 0.000 1.181 472 A CA 1.180 53.029 52.037 -0.314 0.000 0.623 472 A CB -0.594 18.211 19.000 -0.326 0.000 0.818 472 A HN 0.339 nan 8.150 nan 0.000 0.443 473 L N -0.020 121.037 121.223 -0.277 0.000 2.042 473 L HA -0.144 4.199 4.340 0.005 0.000 0.210 473 L C 2.687 179.378 176.870 -0.297 0.000 1.076 473 L CA 2.488 57.174 54.840 -0.257 0.000 0.749 473 L CB -1.659 40.299 42.059 -0.168 0.000 0.893 473 L HN 0.400 nan 8.230 nan 0.000 0.432 474 T N -1.054 113.345 114.554 -0.259 0.000 2.821 474 T HA -0.181 4.171 4.350 0.005 0.000 0.267 474 T C 1.913 176.161 174.700 -0.753 0.000 1.046 474 T CA 1.289 63.185 62.100 -0.340 0.000 1.139 474 T CB -0.124 68.695 68.868 -0.080 0.000 0.871 474 T HN 0.236 nan 8.240 nan 0.000 0.454 475 M N 1.069 120.327 119.600 -0.569 0.000 2.419 475 M HA 0.023 4.506 4.480 0.005 0.000 0.264 475 M C 2.262 178.213 176.300 -0.582 0.000 1.082 475 M CA 0.901 55.844 55.300 -0.596 0.000 1.119 475 M CB -0.234 32.157 32.600 -0.350 0.000 1.398 475 M HN 0.231 nan 8.290 nan 0.000 0.453 476 R N 0.417 120.568 120.500 -0.582 0.000 2.341 476 R HA -0.132 4.211 4.340 0.005 0.000 0.213 476 R C 1.264 177.338 176.300 -0.376 0.000 1.082 476 R CA 1.061 56.842 56.100 -0.532 0.000 1.017 476 R CB -0.516 29.353 30.300 -0.719 0.000 0.860 476 R HN 0.483 nan 8.270 nan 0.000 0.473 477 Q N 0.225 119.663 119.800 -0.603 0.000 2.398 477 Q HA 0.166 4.509 4.340 0.005 0.000 0.204 477 Q C -0.272 175.554 176.000 -0.290 0.000 0.932 477 Q CA 0.462 55.955 55.803 -0.516 0.000 0.916 477 Q CB 0.262 28.573 28.738 -0.712 0.000 1.024 477 Q HN 0.298 nan 8.270 nan 0.000 0.504 478 F N 0.385 120.259 119.950 -0.128 0.000 2.450 478 F HA 0.364 4.891 4.527 0.001 0.000 0.332 478 F C 0.024 175.811 175.800 -0.020 0.000 1.093 478 F CA -1.262 56.726 58.000 -0.019 0.000 1.003 478 F CB 1.379 40.266 39.000 -0.187 0.000 1.151 478 F HN -0.188 nan 8.300 nan 0.000 0.474 479 D N 2.275 122.804 120.400 0.215 0.000 2.323 479 D HA 0.143 4.785 4.640 0.005 0.000 0.242 479 D C -1.613 174.576 176.300 -0.186 0.000 1.347 479 D CA -0.151 53.862 54.000 0.021 0.000 0.988 479 D CB 0.494 41.329 40.800 0.059 0.000 1.314 479 D HN 0.592 nan 8.370 nan 0.000 0.564 480 H N 3.515 122.365 119.070 -0.366 0.000 2.954 480 H HA 0.264 4.821 4.556 0.003 0.000 0.361 480 H C -2.013 173.127 175.328 -0.313 0.000 1.122 480 H CA -1.377 54.373 56.048 -0.496 0.000 1.217 480 H CB 2.735 31.988 29.762 -0.848 0.000 1.776 480 H HN 0.074 nan 8.280 nan 0.000 0.533 481 P HA -0.121 nan 4.420 nan 0.000 0.220 481 P C 0.490 177.447 177.300 -0.572 0.000 1.144 481 P CA 1.345 64.104 63.100 -0.568 0.000 0.800 481 P CB 0.330 31.606 31.700 -0.707 0.000 0.772 482 H N -1.621 117.490 119.070 0.070 0.000 2.567 482 H HA 0.383 4.940 4.556 0.002 0.000 0.267 482 H C 0.501 175.869 175.328 0.065 0.000 1.148 482 H CA -0.326 55.776 56.048 0.090 0.000 1.031 482 H CB 0.654 30.471 29.762 0.092 0.000 1.691 482 H HN 0.197 nan 8.280 nan 0.000 0.588 483 I N 1.397 122.031 120.570 0.107 0.000 2.436 483 I HA 0.138 4.311 4.170 0.005 0.000 0.289 483 I C 0.278 176.421 176.117 0.043 0.000 1.010 483 I CA -1.006 60.337 61.300 0.071 0.000 1.098 483 I CB 2.869 40.849 38.000 -0.035 0.000 1.266 483 I HN -0.244 nan 8.210 nan 0.000 0.434 484 V N 6.150 126.119 119.914 0.091 0.000 2.584 484 V HA -0.093 4.029 4.120 0.005 0.000 0.303 484 V C 0.610 176.711 176.094 0.012 0.000 1.035 484 V CA 0.312 62.645 62.300 0.055 0.000 1.172 484 V CB 0.138 32.018 31.823 0.096 0.000 0.896 484 V HN 0.660 nan 8.190 nan 0.000 0.486 485 K N 4.450 124.844 120.400 -0.009 0.000 2.234 485 K HA 0.390 4.713 4.320 0.005 0.000 0.282 485 K C -0.542 176.042 176.600 -0.028 0.000 1.039 485 K CA -0.817 55.458 56.287 -0.021 0.000 0.928 485 K CB 0.991 33.481 32.500 -0.017 0.000 1.039 485 K HN 0.533 nan 8.250 nan 0.000 0.470 486 L N 6.344 127.537 121.223 -0.050 0.000 2.319 486 L HA 0.112 4.455 4.340 0.005 0.000 0.280 486 L C 0.577 177.460 176.870 0.021 0.000 1.099 486 L CA 0.177 54.977 54.840 -0.067 0.000 0.828 486 L CB 0.644 42.588 42.059 -0.191 0.000 1.150 486 L HN 0.757 nan 8.230 nan 0.000 0.442 487 I N 3.613 124.179 120.570 -0.007 0.000 2.628 487 I HA 0.391 4.563 4.170 0.005 0.000 0.255 487 I C 1.139 177.270 176.117 0.023 0.000 1.119 487 I CA 0.961 62.248 61.300 -0.021 0.000 1.448 487 I CB -1.245 36.666 38.000 -0.147 0.000 1.133 487 I HN 0.751 nan 8.210 nan 0.000 0.438 488 G N 0.330 109.135 108.800 0.008 0.000 2.317 488 G HA2 0.454 4.417 3.960 0.005 0.000 0.293 488 G HA3 0.454 4.417 3.960 0.005 0.000 0.293 488 G C -1.550 173.352 174.900 0.003 0.000 1.287 488 G CA 0.110 45.252 45.100 0.071 0.000 0.850 488 G HN 0.127 nan 8.290 nan 0.000 0.515 489 V N -2.373 117.559 119.914 0.030 0.000 3.049 489 V HA 0.864 4.987 4.120 0.005 0.000 0.309 489 V C -0.628 175.497 176.094 0.052 0.000 1.148 489 V CA -1.181 61.140 62.300 0.034 0.000 0.990 489 V CB 1.841 33.657 31.823 -0.011 0.000 1.039 489 V HN 0.892 nan 8.190 nan 0.000 0.430 490 I N 2.840 123.458 120.570 0.079 0.000 2.389 490 I HA 0.464 4.637 4.170 0.005 0.000 0.288 490 I C 1.152 177.260 176.117 -0.015 0.000 0.999 490 I CA -0.164 61.138 61.300 0.003 0.000 1.129 490 I CB 2.247 40.200 38.000 -0.078 0.000 1.288 490 I HN 0.949 nan 8.210 nan 0.000 0.444 491 T N 0.057 114.594 114.554 -0.028 0.000 3.022 491 T HA 0.220 4.573 4.350 0.005 0.000 0.250 491 T C 0.615 175.287 174.700 -0.048 0.000 1.060 491 T CA -0.155 61.934 62.100 -0.018 0.000 1.013 491 T CB -0.008 68.854 68.868 -0.010 0.000 0.982 491 T HN 0.476 nan 8.240 nan 0.000 0.508 492 E N 2.016 122.166 120.200 -0.083 0.000 2.390 492 E HA 0.233 4.586 4.350 0.005 0.000 0.261 492 E C -0.597 175.913 176.600 -0.150 0.000 1.076 492 E CA -0.385 55.952 56.400 -0.104 0.000 0.905 492 E CB 0.381 30.012 29.700 -0.114 0.000 0.984 492 E HN 0.463 nan 8.360 nan 0.000 0.427 493 N N 2.941 121.564 118.700 -0.128 0.000 2.520 493 N HA 0.130 4.873 4.740 0.005 0.000 0.273 493 N C -2.299 173.088 175.510 -0.204 0.000 1.155 493 N CA -0.976 51.988 53.050 -0.143 0.000 0.967 493 N CB 0.329 38.764 38.487 -0.088 0.000 1.092 493 N HN 0.270 nan 8.380 nan 0.000 0.457 494 P HA 0.055 nan 4.420 nan 0.000 0.276 494 P C -0.707 176.361 177.300 -0.386 0.000 1.235 494 P CA -0.215 62.739 63.100 -0.243 0.000 0.772 494 P CB 0.712 32.330 31.700 -0.137 0.000 0.871 495 V N 4.385 124.216 119.914 -0.139 0.000 2.508 495 V HA 0.140 4.262 4.120 0.005 0.000 0.281 495 V C -0.041 176.250 176.094 0.329 0.000 1.041 495 V CA 0.079 62.383 62.300 0.007 0.000 1.016 495 V CB -0.178 31.694 31.823 0.080 0.000 0.984 495 V HN 0.557 nan 8.190 nan 0.000 0.478 496 W N 4.615 126.008 121.300 0.154 0.000 2.844 496 W HA 0.671 5.341 4.660 0.017 0.000 0.340 496 W C -0.454 176.151 176.519 0.144 0.000 1.093 496 W CA -1.577 55.874 57.345 0.176 0.000 1.212 496 W CB 1.422 30.924 29.460 0.070 0.000 1.422 496 W HN 0.297 nan 8.180 nan 0.000 0.515 497 I N 5.035 125.805 120.570 0.333 0.000 2.378 497 I HA 0.290 4.462 4.170 0.005 0.000 0.291 497 I C -0.425 175.719 176.117 0.045 0.000 0.992 497 I CA -0.951 60.384 61.300 0.058 0.000 1.154 497 I CB 1.200 39.097 38.000 -0.171 0.000 1.315 497 I HN -0.022 nan 8.210 nan 0.000 0.448 498 I N 7.403 127.974 120.570 0.002 0.000 2.339 498 I HA 0.468 4.641 4.170 0.005 0.000 0.290 498 I C 0.055 176.137 176.117 -0.059 0.000 0.994 498 I CA -0.430 60.848 61.300 -0.036 0.000 1.191 498 I CB 1.134 39.080 38.000 -0.089 0.000 1.343 498 I HN 0.598 nan 8.210 nan 0.000 0.458 499 M N 4.063 123.636 119.600 -0.044 0.000 2.691 499 M HA 0.600 5.082 4.480 0.005 0.000 0.293 499 M C -0.342 175.946 176.300 -0.019 0.000 1.259 499 M CA -0.980 54.300 55.300 -0.033 0.000 0.827 499 M CB 2.132 34.719 32.600 -0.021 0.000 1.753 499 M HN 0.495 nan 8.290 nan 0.000 0.465 500 E N 1.286 121.481 120.200 -0.010 0.000 2.376 500 E HA 0.321 4.674 4.350 0.005 0.000 0.266 500 E C -1.087 175.512 176.600 -0.001 0.000 1.009 500 E CA -0.665 55.735 56.400 0.000 0.000 0.902 500 E CB 0.868 30.566 29.700 -0.003 0.000 0.972 500 E HN 0.568 nan 8.360 nan 0.000 0.439 501 L N 4.192 125.417 121.223 0.004 0.000 2.410 501 L HA 0.104 4.447 4.340 0.005 0.000 0.273 501 L C -0.931 175.933 176.870 -0.010 0.000 1.144 501 L CA -0.173 54.667 54.840 -0.001 0.000 0.863 501 L CB 0.551 42.613 42.059 0.005 0.000 1.140 501 L HN 0.770 nan 8.230 nan 0.000 0.463 502 C N 4.262 123.551 119.300 -0.017 0.000 2.135 502 C HA 0.224 4.687 4.460 0.005 0.000 0.345 502 C C 1.932 176.898 174.990 -0.040 0.000 1.067 502 C CA 0.074 59.071 59.018 -0.037 0.000 1.517 502 C CB -0.887 26.825 27.740 -0.047 0.000 1.923 502 C HN 0.992 nan 8.230 nan 0.000 0.466 503 T N -0.317 114.218 114.554 -0.032 0.000 2.881 503 T HA -0.092 4.261 4.350 0.005 0.000 0.270 503 T C 1.236 175.928 174.700 -0.014 0.000 1.068 503 T CA 1.230 63.321 62.100 -0.015 0.000 1.131 503 T CB -0.182 68.684 68.868 -0.002 0.000 0.871 503 T HN 0.650 nan 8.240 nan 0.000 0.479 504 L N 0.742 121.936 121.223 -0.048 0.000 2.591 504 L HA 0.375 4.718 4.340 0.005 0.000 0.228 504 L C 1.810 178.664 176.870 -0.027 0.000 1.133 504 L CA 0.155 54.975 54.840 -0.033 0.000 0.880 504 L CB -1.182 40.812 42.059 -0.109 0.000 1.033 504 L HN 0.700 nan 8.230 nan 0.000 0.450 505 G N 0.748 109.518 108.800 -0.051 0.000 2.542 505 G HA2 -0.237 3.725 3.960 0.005 0.000 0.235 505 G HA3 -0.237 3.725 3.960 0.005 0.000 0.235 505 G C -0.334 174.541 174.900 -0.041 0.000 1.286 505 G CA -0.542 44.544 45.100 -0.024 0.000 0.904 505 G HN 0.292 nan 8.290 nan 0.000 0.577 506 E N 0.076 120.277 120.200 0.002 0.000 2.392 506 E HA 0.314 4.667 4.350 0.005 0.000 0.264 506 E C 1.420 178.039 176.600 0.031 0.000 1.024 506 E CA -0.231 56.174 56.400 0.007 0.000 0.903 506 E CB 1.355 31.072 29.700 0.027 0.000 0.963 506 E HN 0.498 nan 8.360 nan 0.000 0.432 507 L N 4.458 125.683 121.223 0.004 0.000 2.046 507 L HA -0.176 4.167 4.340 0.005 0.000 0.208 507 L C 2.114 179.062 176.870 0.130 0.000 1.077 507 L CA 1.767 56.626 54.840 0.031 0.000 0.747 507 L CB -0.209 41.836 42.059 -0.024 0.000 0.896 507 L HN 0.491 nan 8.230 nan 0.000 0.432 508 R N -0.761 119.801 120.500 0.104 0.000 2.097 508 R HA -0.173 4.169 4.340 0.005 0.000 0.236 508 R C 2.204 178.578 176.300 0.124 0.000 1.135 508 R CA 1.914 58.084 56.100 0.116 0.000 0.934 508 R CB -0.869 29.496 30.300 0.109 0.000 0.846 508 R HN 0.438 nan 8.270 nan 0.000 0.431 509 S N 0.955 116.726 115.700 0.118 0.000 2.359 509 S HA -0.199 4.274 4.470 0.005 0.000 0.224 509 S C 1.636 176.320 174.600 0.140 0.000 1.035 509 S CA 1.493 59.761 58.200 0.113 0.000 1.018 509 S CB -0.504 62.756 63.200 0.100 0.000 0.876 509 S HN 0.293 nan 8.310 nan 0.000 0.448 510 F N 2.447 122.410 119.950 0.022 0.000 2.069 510 F HA -0.114 4.411 4.527 -0.002 0.000 0.298 510 F C 1.907 177.743 175.800 0.061 0.000 1.113 510 F CA 1.340 59.354 58.000 0.024 0.000 1.214 510 F CB -0.472 38.516 39.000 -0.020 0.000 0.978 510 F HN 0.081 nan 8.300 nan 0.000 0.474 511 L N -0.254 121.043 121.223 0.124 0.000 2.083 511 L HA -0.237 4.106 4.340 0.005 0.000 0.209 511 L C 2.437 179.368 176.870 0.101 0.000 1.083 511 L CA 1.449 56.348 54.840 0.098 0.000 0.752 511 L CB -0.844 41.301 42.059 0.143 0.000 0.899 511 L HN 0.256 nan 8.230 nan 0.000 0.433 512 Q N -0.951 118.890 119.800 0.069 0.000 2.230 512 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 512 Q C 2.194 178.198 176.000 0.006 0.000 0.963 512 Q CA 1.018 56.849 55.803 0.046 0.000 0.866 512 Q CB 0.173 28.944 28.738 0.055 0.000 0.931 512 Q HN 0.366 nan 8.270 nan 0.000 0.452 513 V N -0.417 119.480 119.914 -0.028 0.000 2.672 513 V HA -0.025 4.098 4.120 0.005 0.000 0.242 513 V C 1.421 177.467 176.094 -0.081 0.000 1.059 513 V CA 0.908 63.185 62.300 -0.038 0.000 1.081 513 V CB 0.098 31.903 31.823 -0.029 0.000 0.752 513 V HN 0.052 nan 8.190 nan 0.000 0.472 514 R N 0.181 120.547 120.500 -0.225 0.000 2.320 514 R HA 0.112 4.455 4.340 0.005 0.000 0.211 514 R C 1.865 178.090 176.300 -0.126 0.000 0.931 514 R CA 0.160 56.101 56.100 -0.265 0.000 1.071 514 R CB -0.453 29.439 30.300 -0.679 0.000 1.025 514 R HN 0.394 nan 8.270 nan 0.000 0.495 515 K N -0.120 120.225 120.400 -0.090 0.000 2.097 515 K HA -0.224 4.099 4.320 0.005 0.000 0.214 515 K C 0.471 176.904 176.600 -0.278 0.000 1.052 515 K CA 1.756 57.906 56.287 -0.227 0.000 0.932 515 K CB -0.130 32.123 32.500 -0.413 0.000 0.716 515 K HN 0.185 nan 8.250 nan 0.000 0.455 516 F N -0.315 119.571 119.950 -0.107 0.000 2.797 516 F HA 0.061 4.590 4.527 0.003 0.000 0.302 516 F C 1.586 177.358 175.800 -0.046 0.000 1.130 516 F CA 0.187 58.141 58.000 -0.077 0.000 1.387 516 F CB 0.721 39.678 39.000 -0.072 0.000 1.107 516 F HN -0.044 nan 8.300 nan 0.000 0.577 517 S N -0.461 115.287 115.700 0.079 0.000 2.540 517 S HA 0.341 4.814 4.470 0.005 0.000 0.222 517 S C 0.319 174.944 174.600 0.042 0.000 1.008 517 S CA -0.085 58.148 58.200 0.055 0.000 0.939 517 S CB 0.372 63.592 63.200 0.033 0.000 0.865 517 S HN 0.014 nan 8.310 nan 0.000 0.499 518 L N 2.726 123.968 121.223 0.032 0.000 2.346 518 L HA 0.580 4.923 4.340 0.005 0.000 0.274 518 L C -0.592 176.295 176.870 0.028 0.000 1.007 518 L CA -0.962 53.911 54.840 0.055 0.000 0.818 518 L CB 1.559 43.685 42.059 0.113 0.000 1.284 518 L HN 0.087 nan 8.230 nan 0.000 0.424 519 D N 1.091 121.495 120.400 0.006 0.000 2.588 519 D HA 0.208 4.851 4.640 0.005 0.000 0.268 519 D C 0.611 176.889 176.300 -0.036 0.000 1.176 519 D CA -0.769 53.221 54.000 -0.016 0.000 1.080 519 D CB 0.871 41.658 40.800 -0.022 0.000 1.186 519 D HN 0.271 nan 8.370 nan 0.000 0.619 520 L N 0.268 121.464 121.223 -0.044 0.000 2.083 520 L HA 0.055 4.398 4.340 0.005 0.000 0.209 520 L C 2.148 178.962 176.870 -0.094 0.000 1.083 520 L CA 2.254 57.056 54.840 -0.063 0.000 0.752 520 L CB -1.139 40.888 42.059 -0.053 0.000 0.899 520 L HN 0.587 nan 8.230 nan 0.000 0.433 521 A N -1.609 121.157 122.820 -0.090 0.000 1.972 521 A HA -0.180 4.143 4.320 0.005 0.000 0.219 521 A C 2.386 179.863 177.584 -0.179 0.000 1.169 521 A CA 1.910 53.882 52.037 -0.109 0.000 0.635 521 A CB -0.818 18.133 19.000 -0.083 0.000 0.810 521 A HN 0.518 nan 8.150 nan 0.000 0.446 522 S N -0.174 115.396 115.700 -0.217 0.000 2.383 522 S HA -0.043 4.429 4.470 0.005 0.000 0.227 522 S C 1.775 175.938 174.600 -0.729 0.000 1.026 522 S CA 1.280 59.213 58.200 -0.444 0.000 0.981 522 S CB -0.386 62.645 63.200 -0.282 0.000 0.818 522 S HN 0.539 nan 8.310 nan 0.000 0.472 523 L N 0.817 121.826 121.223 -0.357 0.000 2.056 523 L HA -0.046 4.297 4.340 0.005 0.000 0.207 523 L C 2.118 178.899 176.870 -0.148 0.000 1.078 523 L CA 1.141 55.849 54.840 -0.219 0.000 0.749 523 L CB -0.617 41.346 42.059 -0.159 0.000 0.901 523 L HN 0.291 nan 8.230 nan 0.000 0.433 524 I N -0.468 120.022 120.570 -0.133 0.000 2.315 524 I HA -0.273 3.900 4.170 0.005 0.000 0.248 524 I C 2.483 178.592 176.117 -0.012 0.000 1.117 524 I CA 0.782 62.050 61.300 -0.052 0.000 1.404 524 I CB -0.218 37.750 38.000 -0.054 0.000 1.071 524 I HN 0.196 nan 8.210 nan 0.000 0.419 525 L N 0.328 121.482 121.223 -0.115 0.000 2.012 525 L HA -0.248 4.095 4.340 0.005 0.000 0.210 525 L C 2.442 179.362 176.870 0.083 0.000 1.073 525 L CA 2.068 56.880 54.840 -0.045 0.000 0.748 525 L CB -0.722 41.235 42.059 -0.170 0.000 0.891 525 L HN 0.123 nan 8.230 nan 0.000 0.431 526 Y N -0.084 120.255 120.300 0.065 0.000 2.181 526 Y HA -0.105 4.455 4.550 0.016 0.000 0.288 526 Y C 2.628 178.561 175.900 0.055 0.000 1.146 526 Y CA 0.732 58.855 58.100 0.037 0.000 1.164 526 Y CB -1.646 36.832 38.460 0.031 0.000 0.982 526 Y HN 0.299 nan 8.280 nan 0.000 0.515 527 A N -0.496 122.460 122.820 0.227 0.000 1.877 527 A HA -0.268 4.055 4.320 0.005 0.000 0.216 527 A C 2.171 179.946 177.584 0.317 0.000 1.186 527 A CA 1.740 53.913 52.037 0.226 0.000 0.620 527 A CB -1.463 17.601 19.000 0.107 0.000 0.822 527 A HN 0.535 nan 8.150 nan 0.000 0.443 528 Y N 0.649 121.025 120.300 0.126 0.000 2.128 528 Y HA -0.271 4.282 4.550 0.005 0.000 0.284 528 Y C 2.497 178.399 175.900 0.003 0.000 1.154 528 Y CA 2.353 60.501 58.100 0.079 0.000 1.149 528 Y CB -0.544 37.931 38.460 0.025 0.000 0.976 528 Y HN 0.454 nan 8.280 nan 0.000 0.505 529 Q N -0.075 119.615 119.800 -0.184 0.000 2.096 529 Q HA -0.196 4.146 4.340 0.005 0.000 0.204 529 Q C 2.323 178.090 176.000 -0.389 0.000 0.982 529 Q CA 2.050 57.536 55.803 -0.528 0.000 0.850 529 Q CB -0.291 28.111 28.738 -0.560 0.000 0.901 529 Q HN 0.531 nan 8.270 nan 0.000 0.422 530 L N 0.537 121.683 121.223 -0.128 0.000 2.093 530 L HA -0.170 4.172 4.340 0.005 0.000 0.208 530 L C 2.682 179.406 176.870 -0.243 0.000 1.085 530 L CA 1.264 56.063 54.840 -0.067 0.000 0.755 530 L CB -0.666 41.495 42.059 0.170 0.000 0.904 530 L HN 0.292 nan 8.230 nan 0.000 0.435 531 S N -0.805 114.744 115.700 -0.252 0.000 2.399 531 S HA -0.190 4.282 4.470 0.005 0.000 0.231 531 S C 2.057 176.408 174.600 -0.415 0.000 1.022 531 S CA 1.496 59.417 58.200 -0.465 0.000 0.983 531 S CB -0.832 62.240 63.200 -0.214 0.000 0.803 531 S HN 0.597 nan 8.310 nan 0.000 0.480 532 T N -0.274 114.036 114.554 -0.408 0.000 2.857 532 T HA 0.243 4.596 4.350 0.005 0.000 0.266 532 T C 2.028 176.527 174.700 -0.335 0.000 1.048 532 T CA 0.957 62.896 62.100 -0.269 0.000 1.139 532 T CB -0.872 67.890 68.868 -0.177 0.000 0.874 532 T HN 0.543 nan 8.240 nan 0.000 0.455 533 A N 1.584 124.170 122.820 -0.390 0.000 1.933 533 A HA 0.198 4.521 4.320 0.005 0.000 0.218 533 A C 2.412 179.709 177.584 -0.479 0.000 1.175 533 A CA 1.290 52.989 52.037 -0.563 0.000 0.628 533 A CB -0.838 18.006 19.000 -0.259 0.000 0.814 533 A HN 0.546 nan 8.150 nan 0.000 0.444 534 L N -1.021 119.844 121.223 -0.596 0.000 2.131 534 L HA -0.068 4.275 4.340 0.005 0.000 0.206 534 L C 3.021 179.474 176.870 -0.695 0.000 1.087 534 L CA 0.815 55.116 54.840 -0.898 0.000 0.767 534 L CB -0.467 40.523 42.059 -1.781 0.000 0.917 534 L HN 0.395 nan 8.230 nan 0.000 0.441 535 A N -0.564 122.002 122.820 -0.423 0.000 1.972 535 A HA -0.282 4.040 4.320 0.005 0.000 0.219 535 A C 2.189 179.735 177.584 -0.062 0.000 1.169 535 A CA 1.450 53.427 52.037 -0.100 0.000 0.635 535 A CB -0.833 18.156 19.000 -0.018 0.000 0.810 535 A HN 0.485 nan 8.150 nan 0.000 0.446 536 Y N 0.556 120.696 120.300 -0.266 0.000 2.097 536 Y HA -0.209 4.343 4.550 0.004 0.000 0.282 536 Y C 1.994 177.800 175.900 -0.156 0.000 1.152 536 Y CA 2.084 60.050 58.100 -0.224 0.000 1.136 536 Y CB -0.270 37.910 38.460 -0.466 0.000 0.975 536 Y HN 0.223 nan 8.280 nan 0.000 0.498 537 L N 0.251 121.362 121.223 -0.188 0.000 2.083 537 L HA -0.227 4.116 4.340 0.005 0.000 0.209 537 L C 2.560 179.423 176.870 -0.011 0.000 1.083 537 L CA 1.910 56.661 54.840 -0.148 0.000 0.752 537 L CB -0.685 41.309 42.059 -0.109 0.000 0.899 537 L HN 0.361 nan 8.230 nan 0.000 0.433 538 E N 0.406 120.596 120.200 -0.016 0.000 2.110 538 E HA -0.239 4.114 4.350 0.005 0.000 0.193 538 E C 2.218 178.840 176.600 0.037 0.000 0.988 538 E CA 1.603 58.049 56.400 0.076 0.000 0.804 538 E CB 0.073 29.879 29.700 0.177 0.000 0.745 538 E HN 0.525 nan 8.360 nan 0.000 0.458 539 S N -0.089 115.601 115.700 -0.017 0.000 2.453 539 S HA -0.036 4.437 4.470 0.005 0.000 0.231 539 S C 1.552 176.143 174.600 -0.015 0.000 1.005 539 S CA 0.572 58.759 58.200 -0.021 0.000 0.949 539 S CB -0.017 63.161 63.200 -0.037 0.000 0.774 539 S HN 0.163 nan 8.310 nan 0.000 0.510 540 K N 0.670 121.061 120.400 -0.015 0.000 2.387 540 K HA 0.251 4.573 4.320 0.005 0.000 0.198 540 K C -0.231 176.521 176.600 0.253 0.000 1.022 540 K CA -0.276 56.092 56.287 0.134 0.000 1.128 540 K CB 0.198 32.792 32.500 0.156 0.000 0.853 540 K HN 0.106 nan 8.250 nan 0.000 0.523 541 R N -0.138 120.416 120.500 0.090 0.000 3.525 541 R HA -0.181 4.162 4.340 0.005 0.000 0.276 541 R C -0.925 175.290 176.300 -0.140 0.000 1.116 541 R CA 0.711 56.762 56.100 -0.081 0.000 0.745 541 R CB -2.842 27.286 30.300 -0.286 0.000 1.185 541 R HN 0.110 nan 8.270 nan 0.000 0.454 542 F N -0.291 119.693 119.950 0.056 0.000 2.427 542 F HA 0.398 4.929 4.527 0.006 0.000 0.346 542 F C 0.717 176.582 175.800 0.108 0.000 1.120 542 F CA -0.763 57.319 58.000 0.137 0.000 1.033 542 F CB 1.679 40.819 39.000 0.234 0.000 1.126 542 F HN -0.237 nan 8.300 nan 0.000 0.462 543 V N 5.036 125.127 119.914 0.294 0.000 2.398 543 V HA 0.118 4.240 4.120 0.005 0.000 0.286 543 V C 0.593 176.863 176.094 0.293 0.000 1.026 543 V CA -0.363 62.092 62.300 0.258 0.000 0.868 543 V CB 1.351 33.278 31.823 0.173 0.000 0.982 543 V HN 0.889 nan 8.190 nan 0.000 0.443 544 H N 4.478 123.642 119.070 0.158 0.000 2.317 544 H HA 0.075 4.629 4.556 -0.004 0.000 0.304 544 H C 1.591 176.912 175.328 -0.011 0.000 1.067 544 H CA 1.997 58.068 56.048 0.038 0.000 1.352 544 H CB 0.187 29.903 29.762 -0.076 0.000 1.398 544 H HN 0.663 nan 8.280 nan 0.000 0.510 545 R N -1.565 119.061 120.500 0.210 0.000 3.785 545 R HA -0.171 4.172 4.340 0.005 0.000 0.476 545 R C -0.501 175.873 176.300 0.124 0.000 0.905 545 R CA 1.136 57.287 56.100 0.086 0.000 1.412 545 R CB -1.728 28.369 30.300 -0.338 0.000 2.077 545 R HN 0.387 nan 8.270 nan 0.000 0.504 546 D N 0.611 121.167 120.400 0.260 0.000 2.908 546 D HA 0.288 4.931 4.640 0.005 0.000 0.361 546 D C -0.441 175.965 176.300 0.177 0.000 1.416 546 D CA -0.252 53.848 54.000 0.166 0.000 0.796 546 D CB 0.210 41.012 40.800 0.003 0.000 1.185 546 D HN 0.162 nan 8.370 nan 0.000 0.451 547 I N 1.533 122.200 120.570 0.162 0.000 2.494 547 I HA 0.401 4.574 4.170 0.005 0.000 0.289 547 I C 0.424 176.586 176.117 0.074 0.000 1.106 547 I CA 0.135 61.445 61.300 0.017 0.000 1.369 547 I CB 0.668 38.738 38.000 0.116 0.000 1.410 547 I HN 0.085 nan 8.210 nan 0.000 0.523 548 A N 4.677 127.483 122.820 -0.023 0.000 2.599 548 A HA 0.685 5.007 4.320 0.005 0.000 0.294 548 A C 0.393 177.981 177.584 0.007 0.000 1.055 548 A CA -0.116 51.885 52.037 -0.060 0.000 0.683 548 A CB 0.832 19.472 19.000 -0.600 0.000 1.278 548 A HN 0.710 nan 8.150 nan 0.000 0.412 549 A N 1.050 123.946 122.820 0.128 0.000 2.024 549 A HA -0.143 4.180 4.320 0.005 0.000 0.220 549 A C 1.919 179.526 177.584 0.038 0.000 1.164 549 A CA 1.947 54.043 52.037 0.098 0.000 0.643 549 A CB -0.618 18.476 19.000 0.155 0.000 0.806 549 A HN 1.113 nan 8.150 nan 0.000 0.451 550 R N -0.725 119.775 120.500 0.001 0.000 2.193 550 R HA -0.047 4.296 4.340 0.005 0.000 0.229 550 R C 0.447 176.724 176.300 -0.038 0.000 1.110 550 R CA 1.591 57.675 56.100 -0.027 0.000 0.988 550 R CB -0.412 29.838 30.300 -0.084 0.000 0.871 550 R HN 0.343 nan 8.270 nan 0.000 0.458 551 N N 0.573 119.242 118.700 -0.052 0.000 2.214 551 N HA 0.140 4.882 4.740 0.005 0.000 0.214 551 N C -1.012 174.475 175.510 -0.038 0.000 1.132 551 N CA 0.010 53.035 53.050 -0.041 0.000 0.856 551 N CB 1.362 39.823 38.487 -0.043 0.000 1.020 551 N HN -0.033 nan 8.380 nan 0.000 0.509 552 V N 1.860 121.754 119.914 -0.033 0.000 2.435 552 V HA 0.472 4.594 4.120 0.005 0.000 0.290 552 V C 0.185 176.246 176.094 -0.055 0.000 1.030 552 V CA -0.618 61.658 62.300 -0.040 0.000 0.881 552 V CB 2.017 33.819 31.823 -0.034 0.000 0.983 552 V HN -0.022 nan 8.190 nan 0.000 0.445 553 L N 4.271 125.454 121.223 -0.066 0.000 2.323 553 L HA 0.722 5.065 4.340 0.005 0.000 0.265 553 L C -0.834 175.937 176.870 -0.165 0.000 1.012 553 L CA -1.059 53.727 54.840 -0.092 0.000 0.820 553 L CB 2.337 44.369 42.059 -0.047 0.000 1.334 553 L HN 0.315 nan 8.230 nan 0.000 0.427 554 V N 0.574 120.348 119.914 -0.232 0.000 2.357 554 V HA 0.237 4.360 4.120 0.005 0.000 0.284 554 V C 0.497 176.446 176.094 -0.241 0.000 1.018 554 V CA -0.141 61.934 62.300 -0.374 0.000 0.841 554 V CB 1.262 32.638 31.823 -0.745 0.000 0.991 554 V HN 0.885 nan 8.190 nan 0.000 0.437 555 S N 2.681 118.278 115.700 -0.172 0.000 2.371 555 S HA 0.063 4.536 4.470 0.005 0.000 0.221 555 S C 0.841 175.389 174.600 -0.087 0.000 1.036 555 S CA 0.991 59.134 58.200 -0.095 0.000 0.965 555 S CB 0.203 63.372 63.200 -0.053 0.000 0.845 555 S HN 0.983 nan 8.310 nan 0.000 0.475 556 S N -0.223 115.419 115.700 -0.097 0.000 2.688 556 S HA 0.413 4.886 4.470 0.005 0.000 0.275 556 S C -0.131 174.445 174.600 -0.041 0.000 1.175 556 S CA -0.772 57.402 58.200 -0.044 0.000 0.818 556 S CB 0.518 63.728 63.200 0.017 0.000 1.157 556 S HN 0.062 nan 8.310 nan 0.000 0.482 557 N N 1.554 120.307 118.700 0.087 0.000 2.272 557 N HA -0.056 4.687 4.740 0.005 0.000 0.185 557 N C 0.402 176.109 175.510 0.328 0.000 1.014 557 N CA 1.733 54.932 53.050 0.249 0.000 0.870 557 N CB -0.221 38.428 38.487 0.270 0.000 0.975 557 N HN 0.767 nan 8.380 nan 0.000 0.433 558 D N -1.683 118.858 120.400 0.235 0.000 2.593 558 D HA 0.173 4.816 4.640 0.005 0.000 0.241 558 D C -0.779 175.691 176.300 0.284 0.000 1.257 558 D CA -0.513 53.649 54.000 0.269 0.000 0.828 558 D CB -0.612 40.280 40.800 0.154 0.000 1.049 558 D HN 0.027 nan 8.370 nan 0.000 0.490 559 C N 1.287 120.729 119.300 0.236 0.000 2.833 559 C HA 0.579 5.042 4.460 0.005 0.000 0.383 559 C C -0.655 174.352 174.990 0.028 0.000 1.058 559 C CA -0.576 58.552 59.018 0.184 0.000 1.259 559 C CB 0.087 27.907 27.740 0.133 0.000 1.726 559 C HN 0.259 nan 8.230 nan 0.000 0.484 560 V N 3.485 123.430 119.914 0.052 0.000 2.975 560 V HA 0.786 4.909 4.120 0.005 0.000 0.318 560 V C -0.670 175.479 176.094 0.091 0.000 1.077 560 V CA -0.583 61.677 62.300 -0.067 0.000 1.000 560 V CB 1.820 33.526 31.823 -0.195 0.000 1.066 560 V HN 0.844 nan 8.190 nan 0.000 0.452 561 K N 2.272 122.688 120.400 0.027 0.000 2.501 561 K HA 0.523 4.846 4.320 0.005 0.000 0.252 561 K C -1.418 175.206 176.600 0.040 0.000 0.934 561 K CA -0.700 55.630 56.287 0.072 0.000 0.797 561 K CB 2.673 35.203 32.500 0.051 0.000 1.270 561 K HN 0.715 nan 8.250 nan 0.000 0.431 562 L N 2.519 123.776 121.223 0.057 0.000 2.367 562 L HA 0.336 4.678 4.340 0.005 0.000 0.275 562 L C 0.282 177.250 176.870 0.163 0.000 1.129 562 L CA 0.502 55.358 54.840 0.026 0.000 0.839 562 L CB 0.682 42.720 42.059 -0.036 0.000 1.133 562 L HN 0.922 nan 8.230 nan 0.000 0.453 563 G N 2.074 110.938 108.800 0.106 0.000 3.212 563 G HA2 0.205 4.167 3.960 0.005 0.000 0.188 563 G HA3 0.205 4.167 3.960 0.005 0.000 0.188 563 G C -0.695 174.227 174.900 0.037 0.000 1.254 563 G CA -0.311 44.913 45.100 0.208 0.000 0.957 563 G HN 0.619 nan 8.290 nan 0.000 0.596 564 D N -1.288 119.157 120.400 0.075 0.000 3.508 564 D HA -0.167 4.476 4.640 0.005 0.000 0.232 564 D C -0.542 175.574 176.300 -0.308 0.000 1.131 564 D CA 0.335 54.316 54.000 -0.032 0.000 1.040 564 D CB -1.013 39.767 40.800 -0.032 0.000 0.879 564 D HN 0.200 nan 8.370 nan 0.000 0.407 565 F N 0.413 120.337 119.950 -0.044 0.000 2.837 565 F HA 0.374 4.904 4.527 0.005 0.000 0.298 565 F C 2.054 177.809 175.800 -0.074 0.000 1.161 565 F CA 0.066 58.005 58.000 -0.103 0.000 1.353 565 F CB 0.782 39.785 39.000 0.006 0.000 0.951 565 F HN 0.325 nan 8.300 nan 0.000 0.508 566 G N -0.022 108.788 108.800 0.017 0.000 2.403 566 G HA2 -0.115 3.848 3.960 0.005 0.000 0.216 566 G HA3 -0.115 3.848 3.960 0.005 0.000 0.216 566 G C 1.432 176.335 174.900 0.006 0.000 1.154 566 G CA 0.466 45.594 45.100 0.048 0.000 0.784 566 G HN 0.379 nan 8.290 nan 0.000 0.538 567 L N 0.773 121.942 121.223 -0.091 0.000 2.607 567 L HA 0.238 4.580 4.340 0.005 0.000 0.228 567 L C 1.239 178.044 176.870 -0.108 0.000 1.123 567 L CA -0.283 54.483 54.840 -0.122 0.000 0.890 567 L CB 0.345 42.292 42.059 -0.188 0.000 1.103 567 L HN 0.107 nan 8.230 nan 0.000 0.468 568 S N 0.544 116.218 115.700 -0.043 0.000 2.531 568 S HA 0.369 4.841 4.470 0.005 0.000 0.279 568 S C -0.055 174.726 174.600 0.301 0.000 1.305 568 S CA -0.264 58.020 58.200 0.140 0.000 1.058 568 S CB 0.414 63.822 63.200 0.347 0.000 0.899 568 S HN 0.179 nan 8.310 nan 0.000 0.493 569 R N 2.305 122.972 120.500 0.278 0.000 2.744 569 R HA 0.371 4.713 4.340 0.005 0.000 0.279 569 R C -1.587 174.620 176.300 -0.157 0.000 0.977 569 R CA -0.681 55.499 56.100 0.134 0.000 0.906 569 R CB 1.049 31.365 30.300 0.026 0.000 1.197 569 R HN 0.707 nan 8.270 nan 0.000 0.463 570 Y N 3.236 123.200 120.300 -0.560 0.000 2.404 570 Y HA 0.336 4.888 4.550 0.003 0.000 0.344 570 Y C -0.362 175.309 175.900 -0.382 0.000 0.995 570 Y CA -0.275 57.274 58.100 -0.920 0.000 1.201 570 Y CB 0.631 38.575 38.460 -0.860 0.000 1.151 570 Y HN 0.505 nan 8.280 nan 0.000 0.517 571 M N 5.453 124.563 119.600 -0.816 0.000 2.200 571 M HA 0.063 4.545 4.480 0.005 0.000 0.355 571 M C 1.055 176.819 176.300 -0.893 0.000 1.283 571 M CA 0.311 55.253 55.300 -0.598 0.000 1.124 571 M CB 0.753 33.135 32.600 -0.363 0.000 1.625 571 M HN 0.725 nan 8.290 nan 0.000 0.463 572 E N 1.887 121.832 120.200 -0.425 0.000 2.381 572 E HA -0.169 4.184 4.350 0.005 0.000 0.198 572 E C -0.004 176.478 176.600 -0.196 0.000 1.204 572 E CA 0.159 56.424 56.400 -0.224 0.000 0.998 572 E CB -0.148 29.525 29.700 -0.045 0.000 1.080 572 E HN 0.768 nan 8.360 nan 0.000 0.481 573 D N -0.681 119.547 120.400 -0.286 0.000 2.673 573 D HA -0.190 4.453 4.640 0.005 0.000 0.186 573 D C -0.526 175.709 176.300 -0.108 0.000 1.079 573 D CA 1.376 55.273 54.000 -0.173 0.000 1.050 573 D CB -1.139 39.594 40.800 -0.111 0.000 1.118 573 D HN 0.111 nan 8.370 nan 0.000 0.426 574 S N 1.082 116.724 115.700 -0.097 0.000 2.503 574 S HA 0.381 4.854 4.470 0.005 0.000 0.317 574 S C 0.034 174.601 174.600 -0.055 0.000 1.162 574 S CA 0.659 58.822 58.200 -0.062 0.000 1.124 574 S CB 0.220 63.392 63.200 -0.046 0.000 1.207 574 S HN 0.439 nan 8.310 nan 0.000 0.538 579 A N 0.015 122.890 122.820 0.092 0.000 2.574 579 A HA 0.693 5.015 4.320 0.005 0.000 0.297 579 A C -0.458 177.154 177.584 0.046 0.000 1.062 579 A CA 0.015 52.103 52.037 0.084 0.000 0.686 579 A CB 1.800 20.874 19.000 0.124 0.000 1.285 579 A HN 0.594 nan 8.150 nan 0.000 0.403 580 S N 0.250 115.967 115.700 0.028 0.000 3.169 580 S HA 0.634 5.107 4.470 0.005 0.000 0.174 580 S C 0.141 174.753 174.600 0.020 0.000 0.696 580 S CA 1.018 59.231 58.200 0.021 0.000 0.819 580 S CB 0.158 63.367 63.200 0.014 0.000 0.867 580 S HN 1.189 nan 8.310 nan 0.000 0.680 581 K N -0.443 119.964 120.400 0.011 0.000 2.556 581 K HA 0.604 4.926 4.320 0.005 0.000 0.274 581 K C -1.034 175.566 176.600 -0.000 0.000 0.966 581 K CA 0.282 56.574 56.287 0.008 0.000 0.865 581 K CB 1.305 33.808 32.500 0.005 0.000 1.444 581 K HN 0.883 nan 8.250 nan 0.000 0.433 582 G N 2.166 110.966 108.800 0.001 0.000 2.326 582 G HA2 0.106 4.069 3.960 0.005 0.000 0.478 582 G HA3 0.106 4.069 3.960 0.005 0.000 0.478 582 G C -1.727 173.178 174.900 0.008 0.000 1.551 582 G CA -0.972 44.125 45.100 -0.005 0.000 0.946 582 G HN 0.575 nan 8.290 nan 0.000 0.671 583 K N 2.042 122.445 120.400 0.005 0.000 2.294 583 K HA 0.344 4.667 4.320 0.005 0.000 0.288 583 K C 0.489 177.109 176.600 0.034 0.000 1.072 583 K CA -0.269 56.029 56.287 0.018 0.000 0.960 583 K CB 0.559 33.068 32.500 0.015 0.000 1.043 583 K HN 0.364 nan 8.250 nan 0.000 0.455 584 L N 5.331 126.584 121.223 0.050 0.000 2.455 584 L HA 0.066 4.408 4.340 0.005 0.000 0.272 584 L C -1.437 175.501 176.870 0.113 0.000 1.174 584 L CA -1.545 53.343 54.840 0.081 0.000 0.869 584 L CB -0.099 42.014 42.059 0.090 0.000 1.130 584 L HN 0.468 nan 8.230 nan 0.000 0.474 585 P HA 0.046 nan 4.420 nan 0.000 0.237 585 P C 1.008 178.534 177.300 0.378 0.000 1.788 585 P CA -0.245 63.011 63.100 0.259 0.000 1.061 585 P CB 0.171 31.933 31.700 0.104 0.000 1.967 586 I N 1.408 122.120 120.570 0.238 0.000 2.185 586 I HA -0.251 3.922 4.170 0.005 0.000 0.246 586 I C 1.893 178.082 176.117 0.120 0.000 1.088 586 I CA 1.678 63.052 61.300 0.124 0.000 1.347 586 I CB -1.075 36.941 38.000 0.027 0.000 1.041 586 I HN 0.252 nan 8.210 nan 0.000 0.415 587 K N -0.877 119.619 120.400 0.159 0.000 2.362 587 K HA -0.141 4.182 4.320 0.005 0.000 0.200 587 K C 1.906 178.481 176.600 -0.042 0.000 1.046 587 K CA 0.837 57.098 56.287 -0.044 0.000 0.952 587 K CB -0.033 32.342 32.500 -0.208 0.000 0.753 587 K HN 0.437 nan 8.250 nan 0.000 0.466 588 W N 0.377 121.783 121.300 0.176 0.000 3.114 588 W HA 0.210 4.886 4.660 0.027 0.000 0.279 588 W C 0.347 177.047 176.519 0.302 0.000 1.277 588 W CA -0.316 57.181 57.345 0.254 0.000 1.630 588 W CB 0.167 29.761 29.460 0.223 0.000 1.087 588 W HN 0.013 nan 8.180 nan 0.000 0.637 589 M N 0.723 120.517 119.600 0.323 0.000 2.211 589 M HA 0.331 4.813 4.480 0.005 0.000 0.356 589 M C 0.688 176.707 176.300 -0.469 0.000 1.216 589 M CA -0.248 55.084 55.300 0.054 0.000 1.134 589 M CB 1.134 33.746 32.600 0.020 0.000 1.564 589 M HN -0.261 nan 8.290 nan 0.000 0.463 590 A N 5.022 127.375 122.820 -0.779 0.000 2.555 590 A HA 0.167 4.489 4.320 0.005 0.000 0.233 590 A C -1.795 175.183 177.584 -1.010 0.000 1.060 590 A CA -0.973 50.218 52.037 -1.411 0.000 0.759 590 A CB -0.542 18.040 19.000 -0.697 0.000 0.995 590 A HN 0.647 nan 8.150 nan 0.000 0.506 591 P HA -0.161 nan 4.420 nan 0.000 0.218 591 P C 1.275 178.266 177.300 -0.513 0.000 1.149 591 P CA 1.472 64.119 63.100 -0.754 0.000 0.817 591 P CB 0.100 31.206 31.700 -0.990 0.000 0.785 592 E N -0.342 119.592 120.200 -0.444 0.000 2.347 592 E HA -0.055 4.297 4.350 0.005 0.000 0.196 592 E C 1.347 177.820 176.600 -0.212 0.000 1.008 592 E CA 1.111 57.440 56.400 -0.118 0.000 0.852 592 E CB -0.864 28.818 29.700 -0.030 0.000 0.783 592 E HN 0.154 nan 8.360 nan 0.000 0.505 593 S N 0.950 116.376 115.700 -0.457 0.000 2.395 593 S HA 0.091 4.564 4.470 0.005 0.000 0.225 593 S C 2.081 176.428 174.600 -0.421 0.000 1.027 593 S CA 0.596 58.383 58.200 -0.689 0.000 0.965 593 S CB -0.148 62.442 63.200 -1.016 0.000 0.812 593 S HN 0.215 nan 8.310 nan 0.000 0.482 594 I N 2.256 122.619 120.570 -0.345 0.000 2.315 594 I HA -0.133 4.040 4.170 0.005 0.000 0.248 594 I C 1.902 177.853 176.117 -0.277 0.000 1.117 594 I CA 0.845 61.996 61.300 -0.248 0.000 1.404 594 I CB -0.279 37.576 38.000 -0.243 0.000 1.071 594 I HN 0.206 nan 8.210 nan 0.000 0.419 595 N N 0.163 118.623 118.700 -0.400 0.000 2.333 595 N HA -0.006 4.737 4.740 0.005 0.000 0.178 595 N C 1.078 176.125 175.510 -0.772 0.000 1.018 595 N CA 1.266 53.916 53.050 -0.668 0.000 0.882 595 N CB 0.143 38.016 38.487 -1.023 0.000 0.984 595 N HN 0.292 nan 8.380 nan 0.000 0.434 596 F N -0.332 119.542 119.950 -0.128 0.000 2.798 596 F HA 0.374 4.904 4.527 0.004 0.000 0.328 596 F C 0.161 175.913 175.800 -0.080 0.000 1.098 596 F CA -0.490 57.455 58.000 -0.091 0.000 1.172 596 F CB 0.301 39.244 39.000 -0.095 0.000 1.072 596 F HN -0.309 nan 8.300 nan 0.000 0.555 597 R N 0.762 121.267 120.500 0.007 0.000 3.516 597 R HA -0.219 4.123 4.340 0.005 0.000 0.271 597 R C 0.164 176.483 176.300 0.030 0.000 1.098 597 R CA 0.319 56.442 56.100 0.038 0.000 0.732 597 R CB -1.569 28.814 30.300 0.138 0.000 1.152 597 R HN 0.221 nan 8.270 nan 0.000 0.455 598 R N 1.033 121.448 120.500 -0.142 0.000 2.229 598 R HA 0.355 4.698 4.340 0.005 0.000 0.328 598 R C -0.954 175.142 176.300 -0.340 0.000 1.009 598 R CA -0.215 55.823 56.100 -0.104 0.000 0.864 598 R CB 0.510 30.784 30.300 -0.044 0.000 1.085 598 R HN -0.019 nan 8.270 nan 0.000 0.453 599 F N 2.174 122.137 119.950 0.022 0.000 2.507 599 F HA 0.290 4.820 4.527 0.006 0.000 0.328 599 F C 0.551 176.366 175.800 0.026 0.000 1.136 599 F CA -0.342 57.676 58.000 0.031 0.000 0.930 599 F CB 2.252 41.278 39.000 0.042 0.000 1.166 599 F HN 0.475 nan 8.300 nan 0.000 0.436 600 T N -1.742 112.920 114.554 0.179 0.000 2.804 600 T HA 0.319 4.671 4.350 0.005 0.000 0.290 600 T C 0.791 175.588 174.700 0.163 0.000 1.099 600 T CA -0.596 61.578 62.100 0.123 0.000 1.011 600 T CB 1.507 70.404 68.868 0.049 0.000 1.291 600 T HN 0.238 nan 8.240 nan 0.000 0.523 601 S N 0.182 115.965 115.700 0.140 0.000 2.387 601 S HA -0.089 4.384 4.470 0.005 0.000 0.230 601 S C 2.403 177.078 174.600 0.125 0.000 1.035 601 S CA 1.558 59.875 58.200 0.194 0.000 1.014 601 S CB -1.038 62.259 63.200 0.163 0.000 0.836 601 S HN 0.903 nan 8.310 nan 0.000 0.466 602 A N 1.558 124.411 122.820 0.055 0.000 1.933 602 A HA -0.122 4.201 4.320 0.005 0.000 0.218 602 A C 2.345 179.985 177.584 0.093 0.000 1.175 602 A CA 2.041 54.090 52.037 0.020 0.000 0.628 602 A CB -0.887 18.120 19.000 0.012 0.000 0.814 602 A HN 0.648 nan 8.150 nan 0.000 0.444 603 S N -0.330 115.438 115.700 0.113 0.000 2.428 603 S HA -0.128 4.345 4.470 0.005 0.000 0.230 603 S C 1.345 176.123 174.600 0.297 0.000 1.014 603 S CA 1.254 59.541 58.200 0.144 0.000 0.957 603 S CB -0.395 62.808 63.200 0.005 0.000 0.784 603 S HN 0.455 nan 8.310 nan 0.000 0.499 604 D N 1.776 122.374 120.400 0.330 0.000 2.117 604 D HA -0.029 4.613 4.640 0.005 0.000 0.197 604 D C 2.037 178.646 176.300 0.516 0.000 0.987 604 D CA 0.927 55.202 54.000 0.459 0.000 0.829 604 D CB -0.520 40.607 40.800 0.546 0.000 0.961 604 D HN 0.310 nan 8.370 nan 0.000 0.460 605 V N 0.803 120.830 119.914 0.188 0.000 2.343 605 V HA -0.208 3.914 4.120 0.005 0.000 0.247 605 V C 2.150 178.413 176.094 0.282 0.000 1.051 605 V CA 1.330 63.580 62.300 -0.082 0.000 1.036 605 V CB -0.496 31.055 31.823 -0.453 0.000 0.654 605 V HN 0.415 nan 8.190 nan 0.000 0.451 606 W N 0.763 122.166 121.300 0.172 0.000 2.335 606 W HA -0.231 4.429 4.660 0.000 0.000 0.311 606 W C 2.333 179.105 176.519 0.423 0.000 1.213 606 W CA 2.292 59.817 57.345 0.300 0.000 1.274 606 W CB -0.500 29.090 29.460 0.215 0.000 1.148 606 W HN 0.270 nan 8.180 nan 0.000 0.498 607 M N -0.752 119.292 119.600 0.740 0.000 2.159 607 M HA -0.194 4.289 4.480 0.005 0.000 0.263 607 M C 2.288 178.933 176.300 0.576 0.000 1.063 607 M CA 1.957 57.661 55.300 0.673 0.000 1.110 607 M CB -1.231 31.711 32.600 0.570 0.000 1.374 607 M HN -0.068 nan 8.290 nan 0.000 0.411 608 F N 1.304 121.487 119.950 0.389 0.000 2.161 608 F HA -0.114 4.413 4.527 0.001 0.000 0.300 608 F C 2.173 178.121 175.800 0.247 0.000 1.089 608 F CA 1.648 59.838 58.000 0.317 0.000 1.282 608 F CB -0.403 38.848 39.000 0.420 0.000 1.010 608 F HN 0.085 nan 8.300 nan 0.000 0.485 609 G N -0.011 108.871 108.800 0.137 0.000 2.418 609 G HA2 -0.223 3.739 3.960 0.005 0.000 0.217 609 G HA3 -0.223 3.739 3.960 0.005 0.000 0.217 609 G C 1.648 176.722 174.900 0.290 0.000 1.158 609 G CA 1.170 46.187 45.100 -0.138 0.000 0.771 609 G HN 0.335 nan 8.290 nan 0.000 0.545 610 V N 0.298 120.552 119.914 0.567 0.000 2.343 610 V HA -0.216 3.907 4.120 0.005 0.000 0.247 610 V C 2.950 179.279 176.094 0.391 0.000 1.051 610 V CA 1.630 64.184 62.300 0.423 0.000 1.036 610 V CB -0.835 31.103 31.823 0.193 0.000 0.654 610 V HN 0.583 nan 8.190 nan 0.000 0.451 611 C N 0.028 119.537 119.300 0.349 0.000 2.413 611 C HA -0.230 4.232 4.460 0.005 0.000 0.276 611 C C 2.856 177.907 174.990 0.101 0.000 1.236 611 C CA 1.684 60.859 59.018 0.262 0.000 1.735 611 C CB -0.873 26.994 27.740 0.211 0.000 2.031 611 C HN 0.560 nan 8.230 nan 0.000 0.474 612 M N -1.192 118.340 119.600 -0.113 0.000 2.108 612 M HA -0.159 4.324 4.480 0.005 0.000 0.261 612 M C 2.075 178.396 176.300 0.034 0.000 1.066 612 M CA 2.251 57.451 55.300 -0.168 0.000 1.107 612 M CB -0.668 31.702 32.600 -0.383 0.000 1.356 612 M HN 0.736 nan 8.290 nan 0.000 0.406 613 W N 1.793 123.094 121.300 0.003 0.000 2.335 613 W HA -0.206 4.453 4.660 -0.001 0.000 0.311 613 W C 2.089 178.626 176.519 0.030 0.000 1.213 613 W CA 1.873 59.259 57.345 0.069 0.000 1.274 613 W CB -0.220 29.352 29.460 0.187 0.000 1.148 613 W HN 0.203 nan 8.180 nan 0.000 0.498 614 E N 0.022 120.421 120.200 0.330 0.000 2.070 614 E HA -0.291 4.062 4.350 0.005 0.000 0.197 614 E C 2.084 178.675 176.600 -0.016 0.000 1.004 614 E CA 2.131 58.642 56.400 0.185 0.000 0.805 614 E CB -0.610 29.286 29.700 0.326 0.000 0.744 614 E HN 0.385 nan 8.360 nan 0.000 0.451 615 I N 0.939 121.508 120.570 -0.002 0.000 2.179 615 I HA -0.270 3.903 4.170 0.005 0.000 0.242 615 I C 2.261 178.259 176.117 -0.198 0.000 1.088 615 I CA 0.729 61.999 61.300 -0.051 0.000 1.357 615 I CB -0.180 37.827 38.000 0.011 0.000 1.051 615 I HN 0.163 nan 8.210 nan 0.000 0.409 616 L N -0.076 121.018 121.223 -0.215 0.000 2.201 616 L HA -0.125 4.218 4.340 0.005 0.000 0.212 616 L C 2.123 178.795 176.870 -0.331 0.000 1.105 616 L CA 1.509 56.185 54.840 -0.274 0.000 0.775 616 L CB -0.723 41.197 42.059 -0.232 0.000 0.913 616 L HN 0.375 nan 8.230 nan 0.000 0.440 617 M N -1.385 117.951 119.600 -0.440 0.000 2.563 617 M HA 0.061 4.544 4.480 0.005 0.000 0.231 617 M C 0.156 176.391 176.300 -0.107 0.000 1.136 617 M CA 0.175 55.229 55.300 -0.411 0.000 1.026 617 M CB -0.768 31.336 32.600 -0.827 0.000 1.597 617 M HN 0.271 nan 8.290 nan 0.000 0.495 618 H N 0.166 119.145 119.070 -0.151 0.000 2.839 618 H HA -0.156 4.401 4.556 0.003 0.000 0.298 618 H C 1.081 176.394 175.328 -0.025 0.000 1.224 618 H CA 0.793 56.798 56.048 -0.073 0.000 1.144 618 H CB -1.740 27.962 29.762 -0.100 0.000 1.372 618 H HN 0.710 nan 8.280 nan 0.000 0.408 619 G N -0.794 108.039 108.800 0.055 0.000 2.142 619 G HA2 -0.262 3.701 3.960 0.005 0.000 0.225 619 G HA3 -0.262 3.701 3.960 0.005 0.000 0.225 619 G C 0.223 175.191 174.900 0.113 0.000 1.015 619 G CA 0.176 45.336 45.100 0.101 0.000 0.716 619 G HN 0.422 nan 8.290 nan 0.000 0.508 620 V N 0.626 120.586 119.914 0.077 0.000 2.607 620 V HA 0.381 4.504 4.120 0.005 0.000 0.289 620 V C 0.956 177.193 176.094 0.237 0.000 1.053 620 V CA -0.401 61.964 62.300 0.108 0.000 0.996 620 V CB 1.583 33.420 31.823 0.025 0.000 0.995 620 V HN 0.326 nan 8.190 nan 0.000 0.476 621 K N 5.680 126.231 120.400 0.251 0.000 2.218 621 K HA 0.341 4.663 4.320 0.005 0.000 0.276 621 K C -2.356 174.343 176.600 0.165 0.000 1.022 621 K CA -1.425 55.020 56.287 0.263 0.000 0.946 621 K CB 0.839 33.487 32.500 0.248 0.000 1.000 621 K HN 0.456 nan 8.250 nan 0.000 0.468 622 P HA -0.031 nan 4.420 nan 0.000 0.268 622 P C -0.548 176.523 177.300 -0.382 0.000 1.205 622 P CA 0.100 62.833 63.100 -0.612 0.000 0.771 622 P CB 0.106 31.282 31.700 -0.874 0.000 0.858 623 F N -1.916 117.808 119.950 -0.378 0.000 3.027 623 F HA -0.211 4.317 4.527 0.002 0.000 0.276 623 F C 0.939 176.660 175.800 -0.132 0.000 0.967 623 F CA 0.433 58.283 58.000 -0.250 0.000 0.929 623 F CB -1.846 36.986 39.000 -0.280 0.000 0.873 623 F HN 0.319 nan 8.300 nan 0.000 0.787 624 Q N 0.972 120.795 119.800 0.039 0.000 2.332 624 Q HA 0.456 4.799 4.340 0.005 0.000 0.263 624 Q C 1.189 177.226 176.000 0.063 0.000 0.979 624 Q CA 1.187 57.028 55.803 0.064 0.000 0.885 624 Q CB 1.136 29.918 28.738 0.073 0.000 1.218 624 Q HN 0.650 nan 8.270 nan 0.000 0.405 625 G N 1.825 110.660 108.800 0.058 0.000 2.184 625 G HA2 -0.231 3.731 3.960 0.005 0.000 0.264 625 G HA3 -0.231 3.731 3.960 0.005 0.000 0.264 625 G C -0.185 174.738 174.900 0.039 0.000 0.975 625 G CA 0.250 45.377 45.100 0.045 0.000 0.642 625 G HN 0.561 nan 8.290 nan 0.000 0.536 626 V N 1.333 121.276 119.914 0.049 0.000 2.532 626 V HA 0.475 4.597 4.120 0.005 0.000 0.295 626 V C 0.611 176.701 176.094 -0.007 0.000 1.041 626 V CA -0.986 61.328 62.300 0.024 0.000 0.926 626 V CB 1.770 33.623 31.823 0.050 0.000 0.992 626 V HN 0.243 nan 8.190 nan 0.000 0.457 627 K N 2.875 123.257 120.400 -0.031 0.000 2.276 627 K HA 0.239 4.562 4.320 0.005 0.000 0.283 627 K C 0.622 177.179 176.600 -0.072 0.000 1.044 627 K CA -0.456 55.810 56.287 -0.036 0.000 0.944 627 K CB 0.671 33.153 32.500 -0.030 0.000 1.012 627 K HN 0.500 nan 8.250 nan 0.000 0.472 628 N N 1.891 120.559 118.700 -0.054 0.000 2.182 628 N HA -0.257 4.485 4.740 0.005 0.000 0.192 628 N C 1.166 176.618 175.510 -0.097 0.000 1.007 628 N CA 1.295 54.302 53.050 -0.071 0.000 0.873 628 N CB -0.095 38.377 38.487 -0.025 0.000 0.998 628 N HN 0.588 nan 8.380 nan 0.000 0.436 629 N N -0.021 118.631 118.700 -0.079 0.000 2.415 629 N HA -0.087 4.655 4.740 0.005 0.000 0.176 629 N C 0.703 176.155 175.510 -0.096 0.000 1.042 629 N CA 0.392 53.393 53.050 -0.082 0.000 0.902 629 N CB 0.144 38.596 38.487 -0.058 0.000 0.986 629 N HN 0.122 nan 8.380 nan 0.000 0.447 630 D N -0.126 120.213 120.400 -0.102 0.000 2.234 630 D HA -0.020 4.623 4.640 0.005 0.000 0.205 630 D C 1.948 178.146 176.300 -0.170 0.000 0.962 630 D CA 0.437 54.372 54.000 -0.108 0.000 0.855 630 D CB 0.346 41.097 40.800 -0.082 0.000 0.951 630 D HN -0.031 nan 8.370 nan 0.000 0.500 631 V N 0.635 120.398 119.914 -0.251 0.000 2.358 631 V HA -0.174 3.948 4.120 0.005 0.000 0.246 631 V C 2.488 178.376 176.094 -0.343 0.000 1.047 631 V CA 1.353 63.384 62.300 -0.447 0.000 1.035 631 V CB -0.503 30.938 31.823 -0.636 0.000 0.658 631 V HN 0.269 nan 8.190 nan 0.000 0.452 632 I N 1.443 121.873 120.570 -0.233 0.000 2.151 632 I HA -0.223 3.950 4.170 0.005 0.000 0.243 632 I C 2.269 178.322 176.117 -0.107 0.000 1.080 632 I CA 2.282 63.485 61.300 -0.162 0.000 1.339 632 I CB -0.774 37.144 38.000 -0.136 0.000 1.039 632 I HN 0.244 nan 8.210 nan 0.000 0.409 633 G N -0.269 108.468 108.800 -0.104 0.000 2.403 633 G HA2 -0.181 3.782 3.960 0.005 0.000 0.216 633 G HA3 -0.181 3.782 3.960 0.005 0.000 0.216 633 G C 1.818 176.681 174.900 -0.061 0.000 1.154 633 G CA 0.498 45.555 45.100 -0.071 0.000 0.784 633 G HN 0.348 nan 8.290 nan 0.000 0.538 634 R N -0.165 120.280 120.500 -0.091 0.000 2.083 634 R HA -0.002 4.340 4.340 0.005 0.000 0.237 634 R C 2.555 178.841 176.300 -0.022 0.000 1.137 634 R CA 1.257 57.317 56.100 -0.066 0.000 0.951 634 R CB -0.435 29.800 30.300 -0.108 0.000 0.851 634 R HN 0.374 nan 8.270 nan 0.000 0.434 635 I N 0.669 121.221 120.570 -0.031 0.000 2.226 635 I HA -0.255 3.918 4.170 0.005 0.000 0.245 635 I C 2.285 178.500 176.117 0.163 0.000 1.100 635 I CA 1.363 62.718 61.300 0.092 0.000 1.374 635 I CB -0.228 37.837 38.000 0.109 0.000 1.057 635 I HN 0.236 nan 8.210 nan 0.000 0.413 636 E N 0.728 120.990 120.200 0.103 0.000 2.085 636 E HA -0.209 4.144 4.350 0.005 0.000 0.194 636 E C 1.564 178.139 176.600 -0.043 0.000 0.994 636 E CA 1.088 57.496 56.400 0.014 0.000 0.801 636 E CB -0.119 29.561 29.700 -0.034 0.000 0.743 636 E HN 0.540 nan 8.360 nan 0.000 0.453 637 N N -0.746 117.945 118.700 -0.015 0.000 2.521 637 N HA -0.049 4.694 4.740 0.005 0.000 0.188 637 N C 0.793 176.308 175.510 0.009 0.000 1.146 637 N CA 0.499 53.539 53.050 -0.017 0.000 0.893 637 N CB 0.703 39.181 38.487 -0.016 0.000 0.975 637 N HN 0.249 nan 8.380 nan 0.000 0.451 638 G N 1.179 110.003 108.800 0.040 0.000 2.176 638 G HA2 -0.216 3.747 3.960 0.005 0.000 0.232 638 G HA3 -0.216 3.747 3.960 0.005 0.000 0.232 638 G C -0.285 174.663 174.900 0.079 0.000 0.986 638 G CA -0.360 44.781 45.100 0.068 0.000 0.643 638 G HN 0.275 nan 8.290 nan 0.000 0.522 639 E N 0.963 121.204 120.200 0.068 0.000 2.360 639 E HA 0.678 5.031 4.350 0.005 0.000 0.269 639 E C 0.754 177.398 176.600 0.074 0.000 1.022 639 E CA 0.105 56.546 56.400 0.069 0.000 0.887 639 E CB 0.566 30.301 29.700 0.058 0.000 0.990 639 E HN 0.290 nan 8.360 nan 0.000 0.426 640 R N 1.735 122.269 120.500 0.056 0.000 2.837 640 R HA 0.427 4.770 4.340 0.005 0.000 0.271 640 R C -0.486 175.735 176.300 -0.132 0.000 0.993 640 R CA -1.074 55.003 56.100 -0.038 0.000 0.931 640 R CB 0.848 31.206 30.300 0.097 0.000 1.206 640 R HN 0.490 nan 8.270 nan 0.000 0.474 641 L N 4.217 125.131 121.223 -0.516 0.000 2.578 641 L HA 0.054 4.397 4.340 0.005 0.000 0.279 641 L C -1.482 175.372 176.870 -0.027 0.000 1.227 641 L CA -0.801 53.633 54.840 -0.676 0.000 0.900 641 L CB -0.057 41.082 42.059 -1.532 0.000 1.144 641 L HN 0.245 nan 8.230 nan 0.000 0.496 642 P HA -0.038 nan 4.420 nan 0.000 0.272 642 P C -0.454 176.904 177.300 0.096 0.000 1.240 642 P CA -0.564 62.605 63.100 0.115 0.000 0.791 642 P CB 0.652 32.395 31.700 0.072 0.000 0.978 643 M N 2.314 121.627 119.600 -0.479 0.000 2.303 643 M HA 0.136 4.619 4.480 0.005 0.000 0.350 643 M C -2.110 174.047 176.300 -0.239 0.000 1.518 643 M CA -1.471 53.374 55.300 -0.758 0.000 1.070 643 M CB -0.145 31.878 32.600 -0.962 0.000 1.910 643 M HN 0.146 nan 8.290 nan 0.000 0.458 644 P HA 0.166 nan 4.420 nan 0.000 0.266 644 P C -2.546 174.649 177.300 -0.176 0.000 1.195 644 P CA -0.664 62.293 63.100 -0.239 0.000 0.768 644 P CB -0.349 31.125 31.700 -0.377 0.000 0.838 645 P HA -0.111 nan 4.420 nan 0.000 0.259 645 P C -0.185 177.054 177.300 -0.101 0.000 1.163 645 P CA 0.868 63.901 63.100 -0.112 0.000 0.760 645 P CB -0.353 31.285 31.700 -0.104 0.000 0.762 646 N N -0.216 118.434 118.700 -0.082 0.000 2.705 646 N HA -0.199 4.543 4.740 0.005 0.000 0.255 646 N C -0.456 175.012 175.510 -0.070 0.000 1.008 646 N CA 0.571 53.580 53.050 -0.068 0.000 0.742 646 N CB -1.300 37.150 38.487 -0.061 0.000 0.906 646 N HN 0.453 nan 8.380 nan 0.000 0.541 647 C N 0.610 119.864 119.300 -0.076 0.000 2.329 647 C HA 0.637 5.100 4.460 0.005 0.000 0.329 647 C C -2.112 172.860 174.990 -0.029 0.000 1.275 647 C CA -2.014 56.971 59.018 -0.056 0.000 1.726 647 C CB 0.337 28.044 27.740 -0.056 0.000 2.291 647 C HN 0.283 nan 8.230 nan 0.000 0.514 648 P HA 0.249 nan 4.420 nan 0.000 0.271 648 P C -2.103 175.214 177.300 0.029 0.000 1.216 648 P CA -0.956 62.143 63.100 -0.002 0.000 0.771 648 P CB 0.321 32.016 31.700 -0.008 0.000 0.864 649 P HA -0.232 nan 4.420 nan 0.000 0.217 649 P C 1.427 178.768 177.300 0.068 0.000 1.151 649 P CA 1.938 65.079 63.100 0.067 0.000 0.849 649 P CB -0.493 31.231 31.700 0.041 0.000 0.787 650 T N -2.763 111.809 114.554 0.031 0.000 2.788 650 T HA -0.145 4.208 4.350 0.005 0.000 0.268 650 T C 1.699 176.400 174.700 0.001 0.000 1.044 650 T CA 0.878 62.984 62.100 0.011 0.000 1.139 650 T CB -1.128 67.741 68.868 0.001 0.000 0.867 650 T HN -0.048 nan 8.240 nan 0.000 0.454 651 L N -0.138 121.094 121.223 0.015 0.000 2.072 651 L HA 0.165 4.507 4.340 0.005 0.000 0.205 651 L C 2.320 179.191 176.870 0.001 0.000 1.079 651 L CA 1.374 56.215 54.840 0.001 0.000 0.752 651 L CB -1.206 40.857 42.059 0.006 0.000 0.906 651 L HN 0.306 nan 8.230 nan 0.000 0.436 652 Y N -0.629 119.629 120.300 -0.071 0.000 2.242 652 Y HA -0.198 4.354 4.550 0.003 0.000 0.291 652 Y C 2.909 178.744 175.900 -0.109 0.000 1.137 652 Y CA 1.593 59.647 58.100 -0.076 0.000 1.181 652 Y CB -0.537 37.913 38.460 -0.016 0.000 0.989 652 Y HN 0.334 nan 8.280 nan 0.000 0.527 653 S N -0.352 115.271 115.700 -0.127 0.000 2.370 653 S HA -0.199 4.273 4.470 0.005 0.000 0.226 653 S C 2.082 176.528 174.600 -0.256 0.000 1.033 653 S CA 1.489 59.575 58.200 -0.190 0.000 1.011 653 S CB -0.719 62.440 63.200 -0.068 0.000 0.852 653 S HN 0.453 nan 8.310 nan 0.000 0.457 654 L N 1.413 122.514 121.223 -0.202 0.000 2.042 654 L HA -0.003 4.340 4.340 0.005 0.000 0.210 654 L C 2.451 179.101 176.870 -0.366 0.000 1.076 654 L CA 1.919 56.636 54.840 -0.204 0.000 0.749 654 L CB -0.590 41.403 42.059 -0.110 0.000 0.893 654 L HN 0.417 nan 8.230 nan 0.000 0.432 655 M N -1.462 117.825 119.600 -0.521 0.000 2.086 655 M HA -0.203 4.280 4.480 0.005 0.000 0.261 655 M C 2.149 177.672 176.300 -1.296 0.000 1.067 655 M CA 2.287 57.014 55.300 -0.956 0.000 1.116 655 M CB -0.851 31.171 32.600 -0.964 0.000 1.348 655 M HN 0.505 nan 8.290 nan 0.000 0.407 656 T N -1.515 112.476 114.554 -0.937 0.000 2.833 656 T HA -0.129 4.224 4.350 0.005 0.000 0.269 656 T C 1.716 176.197 174.700 -0.365 0.000 1.054 656 T CA 1.200 62.947 62.100 -0.587 0.000 1.135 656 T CB -0.305 68.284 68.868 -0.464 0.000 0.869 656 T HN 0.306 nan 8.240 nan 0.000 0.466 657 K N 0.059 120.253 120.400 -0.344 0.000 2.148 657 K HA 0.082 4.405 4.320 0.005 0.000 0.204 657 K C 2.387 178.860 176.600 -0.212 0.000 1.050 657 K CA 1.087 57.249 56.287 -0.208 0.000 0.942 657 K CB -0.414 31.988 32.500 -0.164 0.000 0.724 657 K HN 0.418 nan 8.250 nan 0.000 0.446 658 C N -0.378 118.689 119.300 -0.388 0.000 2.446 658 C HA -0.050 4.413 4.460 0.005 0.000 0.279 658 C C 1.042 175.878 174.990 -0.257 0.000 1.366 658 C CA -0.024 58.786 59.018 -0.347 0.000 1.763 658 C CB -0.628 26.807 27.740 -0.509 0.000 1.929 658 C HN 0.567 nan 8.230 nan 0.000 0.509 659 W N 1.234 122.300 121.300 -0.391 0.000 3.151 659 W HA 0.542 5.203 4.660 0.001 0.000 0.424 659 W C 0.673 177.084 176.519 -0.181 0.000 1.012 659 W CA -1.374 55.532 57.345 -0.733 0.000 2.018 659 W CB -1.224 27.677 29.460 -0.931 0.000 1.087 659 W HN 0.197 nan 8.180 nan 0.000 0.740 660 A N 0.435 123.366 122.820 0.185 0.000 2.451 660 A HA 0.017 4.340 4.320 0.005 0.000 0.266 660 A C 0.805 178.637 177.584 0.414 0.000 1.119 660 A CA -0.158 52.026 52.037 0.244 0.000 0.786 660 A CB 0.136 19.218 19.000 0.137 0.000 1.061 660 A HN 0.371 nan 8.150 nan 0.000 0.503 661 Y N 2.241 122.727 120.300 0.311 0.000 2.151 661 Y HA -0.193 4.360 4.550 0.006 0.000 0.284 661 Y C 1.039 177.036 175.900 0.162 0.000 1.166 661 Y CA 2.389 60.649 58.100 0.267 0.000 1.163 661 Y CB 0.123 38.680 38.460 0.161 0.000 0.974 661 Y HN 0.708 nan 8.280 nan 0.000 0.511 662 D N 0.724 121.306 120.400 0.304 0.000 2.325 662 D HA 0.067 4.710 4.640 0.005 0.000 0.251 662 D C -1.737 174.631 176.300 0.112 0.000 1.196 662 D CA -2.462 51.647 54.000 0.181 0.000 0.866 662 D CB 1.105 41.996 40.800 0.151 0.000 1.101 662 D HN 0.097 nan 8.370 nan 0.000 0.476 663 P HA -0.100 nan 4.420 nan 0.000 0.222 663 P C 1.092 178.411 177.300 0.031 0.000 1.147 663 P CA 0.567 63.693 63.100 0.044 0.000 0.790 663 P CB 0.360 32.059 31.700 -0.002 0.000 0.780 664 S N -0.629 115.087 115.700 0.027 0.000 2.481 664 S HA 0.014 4.487 4.470 0.005 0.000 0.231 664 S C 1.817 176.428 174.600 0.018 0.000 0.996 664 S CA 0.576 58.785 58.200 0.015 0.000 0.942 664 S CB -0.437 62.771 63.200 0.013 0.000 0.768 664 S HN 0.216 nan 8.310 nan 0.000 0.520 665 R N 0.521 121.042 120.500 0.035 0.000 2.276 665 R HA 0.181 4.523 4.340 0.005 0.000 0.196 665 R C 0.313 176.620 176.300 0.012 0.000 0.961 665 R CA 0.135 56.253 56.100 0.029 0.000 1.024 665 R CB 0.222 30.553 30.300 0.051 0.000 0.940 665 R HN 0.244 nan 8.270 nan 0.000 0.480 666 R N 1.655 122.163 120.500 0.013 0.000 2.490 666 R HA 0.157 4.500 4.340 0.005 0.000 0.280 666 R C -2.299 173.964 176.300 -0.061 0.000 1.077 666 R CA -1.727 54.361 56.100 -0.020 0.000 1.065 666 R CB 0.051 30.354 30.300 0.006 0.000 1.003 666 R HN -0.100 nan 8.270 nan 0.000 0.470 667 P HA 0.017 nan 4.420 nan 0.000 0.269 667 P C -0.511 176.692 177.300 -0.160 0.000 1.215 667 P CA -0.026 63.015 63.100 -0.098 0.000 0.780 667 P CB 0.570 32.216 31.700 -0.091 0.000 0.898 668 R N 1.372 121.799 120.500 -0.121 0.000 2.615 668 R HA 0.175 4.518 4.340 0.005 0.000 0.270 668 R C 1.050 177.257 176.300 -0.155 0.000 1.081 668 R CA -0.279 55.736 56.100 -0.141 0.000 1.154 668 R CB -0.220 30.058 30.300 -0.037 0.000 1.063 668 R HN 0.399 nan 8.270 nan 0.000 0.519 669 F N 1.024 120.935 119.950 -0.064 0.000 2.161 669 F HA -0.215 4.315 4.527 0.006 0.000 0.300 669 F C 2.643 178.388 175.800 -0.091 0.000 1.089 669 F CA 2.037 59.959 58.000 -0.131 0.000 1.282 669 F CB -0.847 38.044 39.000 -0.182 0.000 1.010 669 F HN 0.614 nan 8.300 nan 0.000 0.485 670 T N -2.150 112.479 114.554 0.123 0.000 2.803 670 T HA -0.249 4.104 4.350 0.005 0.000 0.269 670 T C 1.733 176.472 174.700 0.065 0.000 1.052 670 T CA 1.518 63.666 62.100 0.080 0.000 1.136 670 T CB -0.448 68.459 68.868 0.064 0.000 0.864 670 T HN 0.280 nan 8.240 nan 0.000 0.467 671 E N 1.241 121.467 120.200 0.043 0.000 2.046 671 E HA 0.052 4.405 4.350 0.005 0.000 0.190 671 E C 2.092 178.722 176.600 0.050 0.000 0.982 671 E CA 0.679 57.099 56.400 0.033 0.000 0.800 671 E CB -0.587 29.114 29.700 0.003 0.000 0.756 671 E HN 0.524 nan 8.360 nan 0.000 0.449 672 L N 0.677 121.931 121.223 0.051 0.000 2.046 672 L HA -0.188 4.155 4.340 0.005 0.000 0.208 672 L C 2.679 179.637 176.870 0.147 0.000 1.077 672 L CA 1.657 56.555 54.840 0.097 0.000 0.747 672 L CB -0.481 41.644 42.059 0.110 0.000 0.896 672 L HN 0.169 nan 8.230 nan 0.000 0.432 673 K N 0.239 120.713 120.400 0.124 0.000 2.059 673 K HA -0.273 4.050 4.320 0.005 0.000 0.212 673 K C 2.050 178.806 176.600 0.259 0.000 1.050 673 K CA 1.836 58.221 56.287 0.163 0.000 0.927 673 K CB -0.158 32.389 32.500 0.078 0.000 0.714 673 K HN 0.316 nan 8.250 nan 0.000 0.447 674 A N 0.704 123.620 122.820 0.160 0.000 1.929 674 A HA -0.141 4.182 4.320 0.005 0.000 0.216 674 A C 2.013 179.651 177.584 0.090 0.000 1.176 674 A CA 1.169 53.279 52.037 0.121 0.000 0.628 674 A CB -0.307 18.741 19.000 0.079 0.000 0.816 674 A HN 0.417 nan 8.150 nan 0.000 0.444 675 Q N -0.374 119.477 119.800 0.086 0.000 2.123 675 Q HA 0.002 4.344 4.340 0.005 0.000 0.199 675 Q C 2.129 178.168 176.000 0.066 0.000 0.966 675 Q CA 0.965 56.803 55.803 0.058 0.000 0.845 675 Q CB -0.332 28.433 28.738 0.044 0.000 0.907 675 Q HN 0.664 nan 8.270 nan 0.000 0.439 676 L N 0.747 122.048 121.223 0.130 0.000 2.083 676 L HA -0.166 4.176 4.340 0.005 0.000 0.209 676 L C 2.722 179.608 176.870 0.028 0.000 1.083 676 L CA 1.150 56.077 54.840 0.144 0.000 0.752 676 L CB -0.454 41.790 42.059 0.308 0.000 0.899 676 L HN 0.199 nan 8.230 nan 0.000 0.433 677 S N -0.953 114.741 115.700 -0.010 0.000 2.383 677 S HA -0.209 4.264 4.470 0.005 0.000 0.229 677 S C 1.969 176.482 174.600 -0.145 0.000 1.030 677 S CA 2.140 60.188 58.200 -0.253 0.000 1.002 677 S CB -0.207 62.900 63.200 -0.155 0.000 0.829 677 S HN 0.445 nan 8.310 nan 0.000 0.467 678 T N 2.023 116.543 114.554 -0.056 0.000 2.812 678 T HA 0.155 4.508 4.350 0.005 0.000 0.264 678 T C 1.738 176.412 174.700 -0.042 0.000 1.042 678 T CA 1.299 63.374 62.100 -0.041 0.000 1.140 678 T CB -0.302 68.557 68.868 -0.014 0.000 0.870 678 T HN 0.397 nan 8.240 nan 0.000 0.445 679 I N 0.837 121.388 120.570 -0.031 0.000 2.286 679 I HA -0.130 4.043 4.170 0.005 0.000 0.248 679 I C 2.277 178.365 176.117 -0.048 0.000 1.115 679 I CA 0.744 62.027 61.300 -0.029 0.000 1.392 679 I CB -0.299 37.695 38.000 -0.011 0.000 1.065 679 I HN 0.167 nan 8.210 nan 0.000 0.418 680 L N 1.045 122.223 121.223 -0.075 0.000 2.046 680 L HA -0.220 4.122 4.340 0.005 0.000 0.208 680 L C 2.326 179.140 176.870 -0.093 0.000 1.077 680 L CA 1.936 56.716 54.840 -0.101 0.000 0.747 680 L CB -0.629 41.330 42.059 -0.167 0.000 0.896 680 L HN 0.206 nan 8.230 nan 0.000 0.432 681 E N -0.573 119.571 120.200 -0.095 0.000 2.077 681 E HA -0.235 4.117 4.350 0.005 0.000 0.193 681 E C 2.038 178.607 176.600 -0.051 0.000 0.989 681 E CA 1.537 57.893 56.400 -0.073 0.000 0.800 681 E CB -0.180 29.480 29.700 -0.068 0.000 0.746 681 E HN 0.616 nan 8.360 nan 0.000 0.452 682 E N 0.552 120.725 120.200 -0.045 0.000 2.077 682 E HA -0.228 4.124 4.350 0.005 0.000 0.193 682 E C 2.053 178.633 176.600 -0.034 0.000 0.989 682 E CA 1.073 57.453 56.400 -0.033 0.000 0.800 682 E CB 0.022 29.706 29.700 -0.027 0.000 0.746 682 E HN 0.095 nan 8.360 nan 0.000 0.452 683 E N 1.598 121.774 120.200 -0.040 0.000 2.051 683 E HA -0.167 4.185 4.350 0.005 0.000 0.192 683 E C 1.666 178.242 176.600 -0.040 0.000 0.991 683 E CA 1.474 57.850 56.400 -0.040 0.000 0.799 683 E CB 0.040 29.711 29.700 -0.047 0.000 0.748 683 E HN 0.045 nan 8.360 nan 0.000 0.449 684 K N -0.265 120.108 120.400 -0.046 0.000 2.148 684 K HA -0.053 4.270 4.320 0.005 0.000 0.204 684 K C 2.199 178.780 176.600 -0.032 0.000 1.050 684 K CA 1.161 57.424 56.287 -0.041 0.000 0.942 684 K CB -0.109 32.362 32.500 -0.047 0.000 0.724 684 K HN 0.188 nan 8.250 nan 0.000 0.446 685 L N 0.640 121.845 121.223 -0.031 0.000 2.044 685 L HA -0.149 4.194 4.340 0.005 0.000 0.205 685 L C 1.226 178.083 176.870 -0.021 0.000 1.075 685 L CA 1.140 55.965 54.840 -0.024 0.000 0.747 685 L CB -0.207 41.838 42.059 -0.024 0.000 0.903 685 L HN 0.215 nan 8.230 nan 0.000 0.435 686 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 686 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 686 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 686 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481