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 3ltn_1_D DATA FIRST_RESID 415 DATA SEQUENCE KLTPAQSKNP AKNELYLVEG DSAGGSAKQG RDRKFQAILP LRGKVINTAK DATA SEQUENCE AKMADILKNE EINTMIYTIG AGVXXDFSIE XANYDKIIIM TDADTDGAHI DATA SEQUENCE QTLLLTFFYR YMRPLVEAGH VYIALPPLYK MSKXKGKKEE VAYAWTDGEL DATA SEQUENCE EELRKQFGKG ATLQRYKGLG EMNADQLWET TMNPETRTLI RVTIEDLARA DATA SEQUENCE ERRVNVLMGD KVEPRRKWIE DNVKFT 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.609 176.600 0.015 0.000 0.988 415 K CA 0.000 56.293 56.287 0.009 0.000 0.838 415 K CB 0.000 32.503 32.500 0.006 0.000 1.064 416 L N 0.350 121.588 121.223 0.025 0.000 2.362 416 L HA 0.883 5.223 4.340 0.000 0.000 0.271 416 L C -0.204 176.688 176.870 0.036 0.000 1.002 416 L CA -0.073 54.789 54.840 0.036 0.000 0.818 416 L CB 2.701 44.795 42.059 0.059 0.000 1.298 416 L HN 0.665 nan 8.230 nan 0.000 0.420 417 T N 5.731 120.305 114.554 0.033 0.000 2.762 417 T HA 0.490 4.840 4.350 0.000 0.000 0.303 417 T C -2.430 172.296 174.700 0.044 0.000 0.977 417 T CA -0.812 61.303 62.100 0.025 0.000 0.961 417 T CB 0.770 69.641 68.868 0.004 0.000 0.944 417 T HN 0.513 nan 8.240 nan 0.000 0.481 418 P HA 0.525 nan 4.420 nan 0.000 0.289 418 P C -1.108 176.229 177.300 0.061 0.000 1.299 418 P CA -0.721 62.425 63.100 0.078 0.000 0.766 418 P CB 0.599 32.333 31.700 0.056 0.000 1.226 419 A N -0.806 122.059 122.820 0.075 0.000 2.330 419 A HA 0.533 4.853 4.320 0.000 0.000 0.327 419 A C 1.366 178.971 177.584 0.035 0.000 1.155 419 A CA 0.048 52.116 52.037 0.052 0.000 0.803 419 A CB 0.277 19.332 19.000 0.091 0.000 1.208 419 A HN 0.457 nan 8.150 nan 0.000 0.477 420 Q N 1.123 120.937 119.800 0.023 0.000 2.133 420 Q HA -0.084 4.256 4.340 0.000 0.000 0.208 420 Q C 1.123 177.136 176.000 0.023 0.000 0.991 420 Q CA 2.430 58.244 55.803 0.018 0.000 0.867 420 Q CB -0.738 28.009 28.738 0.015 0.000 0.911 420 Q HN 0.826 nan 8.270 nan 0.000 0.417 421 S N -0.932 114.791 115.700 0.038 0.000 2.638 421 S HA 0.689 5.159 4.470 0.000 0.000 0.298 421 S C -0.181 174.429 174.600 0.016 0.000 1.111 421 S CA -0.068 58.151 58.200 0.031 0.000 1.027 421 S CB 1.748 64.976 63.200 0.047 0.000 1.064 421 S HN 0.792 nan 8.310 nan 0.000 0.525 422 K N 1.685 122.082 120.400 -0.005 0.000 2.334 422 K HA 0.614 4.934 4.320 0.000 0.000 0.265 422 K C -0.771 175.811 176.600 -0.030 0.000 1.039 422 K CA -0.822 55.444 56.287 -0.037 0.000 0.920 422 K CB 0.290 32.763 32.500 -0.045 0.000 1.160 422 K HN 0.614 nan 8.250 nan 0.000 0.451 423 N N 3.486 122.165 118.700 -0.035 0.000 2.599 423 N HA 0.342 5.082 4.740 0.000 0.000 0.283 423 N C -2.714 172.780 175.510 -0.027 0.000 1.160 423 N CA -2.142 50.896 53.050 -0.019 0.000 0.869 423 N CB 2.498 40.990 38.487 0.009 0.000 1.448 423 N HN 0.142 nan 8.380 nan 0.000 0.535 424 P HA 0.162 nan 4.420 nan 0.000 0.245 424 P C 0.634 177.953 177.300 0.030 0.000 1.212 424 P CA 0.335 63.421 63.100 -0.023 0.000 0.774 424 P CB 0.362 32.040 31.700 -0.038 0.000 0.999 425 A N 0.188 123.021 122.820 0.022 0.000 1.970 425 A HA -0.022 4.298 4.320 0.000 0.000 0.216 425 A C 1.268 178.871 177.584 0.033 0.000 1.170 425 A CA 0.977 53.030 52.037 0.028 0.000 0.645 425 A CB -0.350 18.652 19.000 0.003 0.000 0.816 425 A HN 0.140 nan 8.150 nan 0.000 0.447 426 K N 0.172 120.591 120.400 0.032 0.000 2.956 426 K HA 0.176 4.496 4.320 0.000 0.000 0.239 426 K C -2.136 174.539 176.600 0.125 0.000 1.253 426 K CA -0.340 55.961 56.287 0.024 0.000 0.963 426 K CB -0.038 32.397 32.500 -0.107 0.000 1.297 426 K HN 0.179 nan 8.250 nan 0.000 0.566 427 N N 1.784 120.616 118.700 0.220 0.000 2.310 427 N HA 0.314 5.054 4.740 0.000 0.000 0.292 427 N C -1.612 174.170 175.510 0.454 0.000 1.049 427 N CA -0.351 52.908 53.050 0.348 0.000 0.849 427 N CB 2.045 40.637 38.487 0.175 0.000 1.532 427 N HN 0.408 nan 8.380 nan 0.000 0.479 428 E N 1.218 121.709 120.200 0.486 0.000 2.183 428 E HA 0.400 4.750 4.350 0.000 0.000 0.271 428 E C -0.752 176.024 176.600 0.293 0.000 0.919 428 E CA -0.705 55.911 56.400 0.361 0.000 0.781 428 E CB 2.389 32.319 29.700 0.383 0.000 1.140 428 E HN 0.223 nan 8.360 nan 0.000 0.402 429 L N 4.514 125.735 121.223 -0.003 0.000 2.319 429 L HA 0.393 4.733 4.340 0.000 0.000 0.281 429 L C -1.552 175.285 176.870 -0.054 0.000 1.005 429 L CA -0.584 54.109 54.840 -0.246 0.000 0.828 429 L CB 0.519 42.051 42.059 -0.878 0.000 1.227 429 L HN 0.692 nan 8.230 nan 0.000 0.415 430 Y N 5.032 125.289 120.300 -0.073 0.000 2.328 430 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 430 Y C -0.006 175.889 175.900 -0.009 0.000 1.008 430 Y CA -0.542 57.548 58.100 -0.017 0.000 1.129 430 Y CB 1.650 40.108 38.460 -0.003 0.000 1.185 430 Y HN 0.425 nan 8.280 nan 0.000 0.476 431 L N 5.555 126.834 121.223 0.092 0.000 2.276 431 L HA 0.546 4.886 4.340 0.000 0.000 0.286 431 L C -0.761 176.155 176.870 0.077 0.000 1.024 431 L CA -0.704 54.181 54.840 0.074 0.000 0.826 431 L CB 0.713 42.813 42.059 0.067 0.000 1.211 431 L HN 0.329 nan 8.230 nan 0.000 0.422 432 V N 2.121 122.078 119.914 0.072 0.000 2.769 432 V HA 0.273 4.393 4.120 0.000 0.000 0.312 432 V C 0.096 176.209 176.094 0.032 0.000 1.058 432 V CA -0.732 61.610 62.300 0.070 0.000 0.952 432 V CB 2.286 34.156 31.823 0.078 0.000 1.019 432 V HN 0.750 nan 8.190 nan 0.000 0.445 433 E N 2.649 122.866 120.200 0.028 0.000 2.001 433 E HA 0.513 4.863 4.350 0.000 0.000 0.279 433 E C 0.019 176.625 176.600 0.010 0.000 1.045 433 E CA 0.412 56.819 56.400 0.010 0.000 0.833 433 E CB 0.439 30.145 29.700 0.011 0.000 1.077 433 E HN 1.103 nan 8.360 nan 0.000 0.397 434 G N 4.257 113.059 108.800 0.003 0.000 2.788 434 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 434 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 434 G C 0.209 175.112 174.900 0.005 0.000 1.147 434 G CA -0.329 44.773 45.100 0.003 0.000 0.755 434 G HN 0.602 nan 8.290 nan 0.000 0.634 435 D N 0.970 121.371 120.400 0.001 0.000 2.104 435 D HA -0.152 4.488 4.640 0.000 0.000 0.194 435 D C 2.919 179.221 176.300 0.004 0.000 0.994 435 D CA 2.372 56.373 54.000 0.001 0.000 0.830 435 D CB -0.315 40.484 40.800 -0.001 0.000 0.959 435 D HN 0.862 nan 8.370 nan 0.000 0.452 436 S N 0.836 116.539 115.700 0.005 0.000 2.356 436 S HA -0.070 4.400 4.470 0.000 0.000 0.223 436 S C 2.153 176.759 174.600 0.009 0.000 1.032 436 S CA 2.194 60.398 58.200 0.007 0.000 1.005 436 S CB -0.392 62.813 63.200 0.008 0.000 0.867 436 S HN 0.234 nan 8.310 nan 0.000 0.449 437 A N 1.082 123.910 122.820 0.013 0.000 1.902 437 A HA 0.224 4.544 4.320 0.000 0.000 0.217 437 A C 2.558 180.151 177.584 0.014 0.000 1.181 437 A CA 1.925 53.972 52.037 0.017 0.000 0.623 437 A CB -1.422 17.591 19.000 0.022 0.000 0.818 437 A HN 0.737 nan 8.150 nan 0.000 0.443 438 G N -0.421 108.388 108.800 0.014 0.000 2.476 438 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 438 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 438 G C 1.599 176.496 174.900 -0.004 0.000 1.164 438 G CA 1.414 46.520 45.100 0.010 0.000 0.768 438 G HN 0.763 nan 8.290 nan 0.000 0.560 439 G N 0.668 109.466 108.800 -0.003 0.000 2.553 439 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 439 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 439 G C 2.139 177.030 174.900 -0.014 0.000 1.195 439 G CA 1.606 46.701 45.100 -0.009 0.000 0.779 439 G HN 0.428 nan 8.290 nan 0.000 0.577 440 S N 0.820 116.517 115.700 -0.005 0.000 2.383 440 S HA -0.058 4.412 4.470 0.000 0.000 0.229 440 S C 2.748 177.338 174.600 -0.017 0.000 1.030 440 S CA 1.384 59.582 58.200 -0.003 0.000 1.002 440 S CB -0.399 62.808 63.200 0.011 0.000 0.829 440 S HN 0.668 nan 8.310 nan 0.000 0.467 441 A N 1.600 124.404 122.820 -0.025 0.000 1.858 441 A HA -0.083 4.237 4.320 0.000 0.000 0.216 441 A C 2.257 179.785 177.584 -0.093 0.000 1.190 441 A CA 2.299 54.297 52.037 -0.064 0.000 0.617 441 A CB -1.271 17.694 19.000 -0.059 0.000 0.827 441 A HN 0.534 nan 8.150 nan 0.000 0.443 442 K N -0.390 119.968 120.400 -0.071 0.000 2.103 442 K HA -0.223 4.097 4.320 0.000 0.000 0.207 442 K C 2.015 178.563 176.600 -0.087 0.000 1.048 442 K CA 2.032 58.273 56.287 -0.077 0.000 0.930 442 K CB -0.867 31.604 32.500 -0.050 0.000 0.716 442 K HN 0.784 nan 8.250 nan 0.000 0.444 443 Q N -0.595 119.165 119.800 -0.068 0.000 1.948 443 Q HA -0.006 4.334 4.340 0.000 0.000 0.205 443 Q C 1.533 177.469 176.000 -0.106 0.000 0.992 443 Q CA 1.065 56.825 55.803 -0.071 0.000 0.849 443 Q CB -0.421 28.291 28.738 -0.043 0.000 0.918 443 Q HN 0.613 nan 8.270 nan 0.000 0.421 444 G N 0.982 109.731 108.800 -0.084 0.000 2.338 444 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 444 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 444 G C -0.632 174.185 174.900 -0.138 0.000 1.132 444 G CA -0.341 44.689 45.100 -0.116 0.000 0.922 444 G HN 0.287 nan 8.290 nan 0.000 0.427 445 R N 1.552 121.837 120.500 -0.359 0.000 3.570 445 R HA 0.049 4.389 4.340 0.000 0.000 0.270 445 R C -2.483 173.514 176.300 -0.505 0.000 0.980 445 R CA -0.899 54.996 56.100 -0.341 0.000 0.944 445 R CB 0.393 30.557 30.300 -0.226 0.000 1.278 445 R HN 0.354 nan 8.270 nan 0.000 0.549 446 D N 2.215 122.337 120.400 -0.463 0.000 2.393 446 D HA 0.112 4.752 4.640 0.000 0.000 0.232 446 D C 1.115 177.180 176.300 -0.393 0.000 1.192 446 D CA -0.443 53.324 54.000 -0.387 0.000 0.882 446 D CB 0.916 41.587 40.800 -0.215 0.000 1.038 446 D HN 0.524 nan 8.370 nan 0.000 0.499 447 R N 2.451 122.808 120.500 -0.239 0.000 2.316 447 R HA -0.071 4.269 4.340 0.000 0.000 0.202 447 R C 1.556 177.804 176.300 -0.086 0.000 1.029 447 R CA 0.853 56.855 56.100 -0.163 0.000 1.018 447 R CB -0.338 29.895 30.300 -0.111 0.000 0.888 447 R HN 0.196 nan 8.270 nan 0.000 0.471 448 K N 1.542 121.921 120.400 -0.034 0.000 2.362 448 K HA -0.097 4.223 4.320 0.000 0.000 0.200 448 K C 1.039 177.787 176.600 0.247 0.000 1.046 448 K CA 1.397 57.753 56.287 0.115 0.000 0.952 448 K CB -0.745 31.872 32.500 0.194 0.000 0.753 448 K HN 0.724 nan 8.250 nan 0.000 0.466 449 F N -1.530 118.451 119.950 0.053 0.000 2.760 449 F HA 0.256 4.783 4.527 0.000 0.000 0.326 449 F C -0.731 175.147 175.800 0.131 0.000 1.268 449 F CA -0.868 57.181 58.000 0.081 0.000 0.957 449 F CB -0.387 38.660 39.000 0.077 0.000 1.457 449 F HN 0.131 nan 8.300 nan 0.000 0.497 450 Q N 1.500 121.129 119.800 -0.285 0.000 2.345 450 Q HA 0.891 5.231 4.340 0.000 0.000 0.275 450 Q C -1.509 174.476 176.000 -0.025 0.000 1.063 450 Q CA -1.211 54.520 55.803 -0.120 0.000 0.819 450 Q CB 2.697 31.258 28.738 -0.296 0.000 1.356 450 Q HN 0.355 nan 8.270 nan 0.000 0.418 451 A N 1.285 124.174 122.820 0.114 0.000 2.350 451 A HA 0.894 5.214 4.320 0.000 0.000 0.324 451 A C -0.494 177.137 177.584 0.077 0.000 1.118 451 A CA -0.366 51.735 52.037 0.108 0.000 0.783 451 A CB 1.187 20.322 19.000 0.224 0.000 1.236 451 A HN 0.946 nan 8.150 nan 0.000 0.457 452 I N 1.291 121.880 120.570 0.032 0.000 2.377 452 I HA 0.810 4.980 4.170 0.000 0.000 0.293 452 I C -0.602 175.543 176.117 0.046 0.000 0.987 452 I CA -0.955 60.368 61.300 0.040 0.000 1.185 452 I CB 0.896 38.889 38.000 -0.013 0.000 1.341 452 I HN 0.873 nan 8.210 nan 0.000 0.455 453 L N 7.856 129.112 121.223 0.056 0.000 2.457 453 L HA 0.711 5.051 4.340 0.000 0.000 0.266 453 L C -2.808 174.081 176.870 0.031 0.000 0.979 453 L CA -1.687 53.174 54.840 0.035 0.000 0.857 453 L CB 2.621 44.695 42.059 0.024 0.000 1.213 453 L HN 0.563 nan 8.230 nan 0.000 0.418 454 P HA 0.394 nan 4.420 nan 0.000 0.284 454 P C -1.290 176.006 177.300 -0.006 0.000 1.258 454 P CA -0.321 62.786 63.100 0.012 0.000 0.824 454 P CB 1.240 32.944 31.700 0.008 0.000 1.038 455 L N 2.766 123.981 121.223 -0.013 0.000 2.301 455 L HA 0.422 4.762 4.340 0.000 0.000 0.278 455 L C 0.822 177.674 176.870 -0.031 0.000 1.022 455 L CA -0.628 54.191 54.840 -0.035 0.000 0.854 455 L CB 0.693 42.722 42.059 -0.049 0.000 1.226 455 L HN 0.109 nan 8.230 nan 0.000 0.429 456 R N 3.233 123.714 120.500 -0.031 0.000 3.641 456 R HA 0.384 4.724 4.340 0.000 0.000 0.189 456 R C 0.571 176.854 176.300 -0.028 0.000 1.706 456 R CA 0.251 56.337 56.100 -0.024 0.000 1.311 456 R CB -0.733 29.553 30.300 -0.023 0.000 1.330 456 R HN 0.874 nan 8.270 nan 0.000 0.727 457 G N -0.244 108.540 108.800 -0.026 0.000 2.685 457 G HA2 -0.211 3.749 3.960 0.000 0.000 0.387 457 G HA3 -0.211 3.749 3.960 0.000 0.000 0.387 457 G C -0.525 174.350 174.900 -0.042 0.000 1.324 457 G CA -0.430 44.656 45.100 -0.025 0.000 0.878 457 G HN 0.688 nan 8.290 nan 0.000 0.527 458 K N -0.429 119.950 120.400 -0.036 0.000 2.453 458 K HA 0.574 4.894 4.320 0.000 0.000 0.280 458 K C 0.915 177.459 176.600 -0.093 0.000 1.045 458 K CA 0.511 56.761 56.287 -0.062 0.000 1.059 458 K CB 0.178 32.668 32.500 -0.016 0.000 0.901 458 K HN 1.883 nan 8.250 nan 0.000 0.475 459 V N 1.908 121.739 119.914 -0.139 0.000 2.740 459 V HA 0.330 4.450 4.120 0.000 0.000 0.303 459 V C 1.695 177.704 176.094 -0.142 0.000 1.054 459 V CA -0.093 62.114 62.300 -0.154 0.000 1.106 459 V CB 0.191 31.901 31.823 -0.189 0.000 0.957 459 V HN 0.898 nan 8.190 nan 0.000 0.486 460 I N 2.805 123.293 120.570 -0.137 0.000 2.919 460 I HA 0.041 4.211 4.170 0.000 0.000 0.303 460 I C 0.861 176.930 176.117 -0.079 0.000 1.221 460 I CA 0.240 61.478 61.300 -0.104 0.000 1.444 460 I CB -0.547 37.379 38.000 -0.122 0.000 1.331 460 I HN 0.874 nan 8.210 nan 0.000 0.572 461 N N 4.400 123.078 118.700 -0.037 0.000 2.605 461 N HA 0.128 4.868 4.740 0.000 0.000 0.258 461 N C 1.142 176.680 175.510 0.046 0.000 1.156 461 N CA 0.401 53.450 53.050 -0.001 0.000 1.008 461 N CB 0.282 38.776 38.487 0.011 0.000 1.354 461 N HN 0.829 nan 8.380 nan 0.000 0.509 462 T N -0.092 114.520 114.554 0.097 0.000 3.584 462 T HA 0.235 4.585 4.350 0.000 0.000 0.252 462 T C 0.965 175.805 174.700 0.233 0.000 1.103 462 T CA 0.155 62.382 62.100 0.212 0.000 0.977 462 T CB -0.069 69.049 68.868 0.417 0.000 1.044 462 T HN 0.367 nan 8.240 nan 0.000 0.589 463 A N -0.605 122.292 122.820 0.129 0.000 2.653 463 A HA 0.715 5.035 4.320 0.000 0.000 0.248 463 A C 1.392 179.013 177.584 0.062 0.000 1.211 463 A CA 0.047 52.140 52.037 0.092 0.000 0.991 463 A CB 0.265 19.302 19.000 0.062 0.000 1.252 463 A HN 0.530 nan 8.150 nan 0.000 0.593 464 K N -0.070 120.365 120.400 0.058 0.000 3.054 464 K HA 0.755 5.075 4.320 0.000 0.000 0.203 464 K C -0.293 176.329 176.600 0.038 0.000 1.126 464 K CA 0.577 56.888 56.287 0.040 0.000 1.023 464 K CB -0.037 32.481 32.500 0.030 0.000 0.722 464 K HN 1.681 nan 8.250 nan 0.000 0.441 465 A N 0.041 122.890 122.820 0.049 0.000 2.540 465 A HA 0.767 5.087 4.320 0.000 0.000 0.297 465 A C 0.102 177.715 177.584 0.049 0.000 1.056 465 A CA -0.066 51.994 52.037 0.038 0.000 0.700 465 A CB 0.838 19.853 19.000 0.026 0.000 1.280 465 A HN 0.960 nan 8.150 nan 0.000 0.398 466 K N 0.647 121.069 120.400 0.035 0.000 2.156 466 K HA 0.469 4.789 4.320 0.000 0.000 0.242 466 K C 0.878 177.502 176.600 0.041 0.000 1.033 466 K CA 0.867 57.178 56.287 0.041 0.000 0.878 466 K CB -0.138 32.379 32.500 0.027 0.000 1.057 466 K HN 1.349 nan 8.250 nan 0.000 0.505 467 M N 0.611 120.238 119.600 0.045 0.000 2.288 467 M HA 0.127 4.607 4.480 0.000 0.000 0.266 467 M C 2.241 178.544 176.300 0.005 0.000 1.072 467 M CA 2.030 57.352 55.300 0.037 0.000 1.132 467 M CB -0.665 31.968 32.600 0.057 0.000 1.386 467 M HN 0.816 nan 8.290 nan 0.000 0.432 468 A N 0.344 123.169 122.820 0.009 0.000 1.883 468 A HA -0.207 4.113 4.320 0.000 0.000 0.217 468 A C 1.894 179.470 177.584 -0.013 0.000 1.186 468 A CA 2.222 54.258 52.037 -0.001 0.000 0.624 468 A CB -1.159 17.843 19.000 0.003 0.000 0.822 468 A HN 0.588 nan 8.150 nan 0.000 0.444 469 D N 0.149 120.542 120.400 -0.011 0.000 2.097 469 D HA -0.141 4.499 4.640 0.000 0.000 0.195 469 D C 1.976 178.250 176.300 -0.043 0.000 0.989 469 D CA 1.546 55.533 54.000 -0.022 0.000 0.827 469 D CB -0.445 40.347 40.800 -0.014 0.000 0.966 469 D HN 0.570 nan 8.370 nan 0.000 0.456 470 I N 1.164 121.705 120.570 -0.048 0.000 2.127 470 I HA -0.289 3.881 4.170 0.000 0.000 0.241 470 I C 3.165 179.216 176.117 -0.110 0.000 1.075 470 I CA 1.169 62.414 61.300 -0.092 0.000 1.334 470 I CB -1.025 36.907 38.000 -0.113 0.000 1.040 470 I HN 0.010 nan 8.210 nan 0.000 0.405 471 L N 1.100 122.273 121.223 -0.083 0.000 2.083 471 L HA -0.135 4.205 4.340 0.000 0.000 0.209 471 L C 2.903 179.740 176.870 -0.056 0.000 1.083 471 L CA 2.691 57.492 54.840 -0.067 0.000 0.752 471 L CB -2.235 39.800 42.059 -0.040 0.000 0.899 471 L HN 0.435 nan 8.230 nan 0.000 0.433 472 K N 0.551 120.922 120.400 -0.048 0.000 2.439 472 K HA -0.019 4.301 4.320 0.000 0.000 0.197 472 K C 1.176 177.744 176.600 -0.053 0.000 1.041 472 K CA 0.556 56.818 56.287 -0.041 0.000 0.970 472 K CB -0.973 31.509 32.500 -0.030 0.000 0.773 472 K HN 0.866 nan 8.250 nan 0.000 0.479 473 N N 1.332 119.987 118.700 -0.075 0.000 2.452 473 N HA -0.042 4.698 4.740 0.000 0.000 0.266 473 N C 0.315 175.769 175.510 -0.094 0.000 1.175 473 N CA 0.167 53.163 53.050 -0.090 0.000 0.945 473 N CB 0.875 39.289 38.487 -0.122 0.000 1.063 473 N HN 0.434 nan 8.380 nan 0.000 0.472 474 E N 2.872 123.027 120.200 -0.074 0.000 2.070 474 E HA -0.225 4.125 4.350 0.000 0.000 0.197 474 E C 1.106 177.659 176.600 -0.077 0.000 1.004 474 E CA 1.390 57.753 56.400 -0.062 0.000 0.805 474 E CB 0.160 29.832 29.700 -0.046 0.000 0.744 474 E HN 0.707 nan 8.360 nan 0.000 0.451 475 E N 0.979 121.119 120.200 -0.101 0.000 2.038 475 E HA -0.191 4.159 4.350 0.000 0.000 0.195 475 E C 2.330 178.830 176.600 -0.166 0.000 1.000 475 E CA 0.899 57.226 56.400 -0.122 0.000 0.803 475 E CB -0.543 29.069 29.700 -0.147 0.000 0.750 475 E HN 0.354 nan 8.360 nan 0.000 0.448 476 I N 1.889 122.309 120.570 -0.250 0.000 2.127 476 I HA -0.356 3.814 4.170 0.000 0.000 0.241 476 I C 2.803 178.816 176.117 -0.174 0.000 1.075 476 I CA 1.716 62.797 61.300 -0.365 0.000 1.334 476 I CB -1.204 36.517 38.000 -0.464 0.000 1.040 476 I HN 0.214 nan 8.210 nan 0.000 0.405 477 N N 0.797 119.431 118.700 -0.109 0.000 2.043 477 N HA -0.250 4.490 4.740 0.000 0.000 0.193 477 N C 2.049 177.556 175.510 -0.005 0.000 1.037 477 N CA 2.695 55.722 53.050 -0.039 0.000 0.851 477 N CB -1.726 36.741 38.487 -0.034 0.000 1.027 477 N HN 0.563 nan 8.380 nan 0.000 0.422 478 T N -0.449 114.094 114.554 -0.018 0.000 2.720 478 T HA -0.059 4.291 4.350 0.000 0.000 0.268 478 T C 2.206 176.931 174.700 0.042 0.000 1.037 478 T CA 1.923 64.030 62.100 0.011 0.000 1.144 478 T CB -0.417 68.450 68.868 -0.001 0.000 0.864 478 T HN 0.497 nan 8.240 nan 0.000 0.444 479 M N 0.144 119.761 119.600 0.029 0.000 2.080 479 M HA -0.003 4.477 4.480 0.000 0.000 0.260 479 M C 2.382 178.790 176.300 0.181 0.000 1.068 479 M CA 1.487 56.848 55.300 0.102 0.000 1.109 479 M CB -0.391 32.260 32.600 0.086 0.000 1.342 479 M HN 0.405 nan 8.290 nan 0.000 0.405 480 I N -0.841 119.831 120.570 0.169 0.000 2.090 480 I HA -0.325 3.845 4.170 0.000 0.000 0.236 480 I C 2.974 179.184 176.117 0.155 0.000 1.064 480 I CA 2.199 63.625 61.300 0.210 0.000 1.324 480 I CB -1.508 36.598 38.000 0.176 0.000 1.044 480 I HN 0.444 nan 8.210 nan 0.000 0.399 481 Y N 1.699 122.062 120.300 0.106 0.000 2.256 481 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 481 Y C 2.985 178.950 175.900 0.108 0.000 1.155 481 Y CA 2.155 60.306 58.100 0.085 0.000 1.203 481 Y CB -1.920 36.574 38.460 0.057 0.000 0.980 481 Y HN 0.497 nan 8.280 nan 0.000 0.530 482 T N -2.366 112.273 114.554 0.141 0.000 2.904 482 T HA -0.020 4.330 4.350 0.000 0.000 0.267 482 T C 1.973 176.874 174.700 0.335 0.000 1.059 482 T CA 2.041 64.265 62.100 0.208 0.000 1.137 482 T CB -1.112 67.875 68.868 0.198 0.000 0.879 482 T HN 1.173 nan 8.240 nan 0.000 0.467 483 I N 0.654 121.404 120.570 0.300 0.000 2.703 483 I HA 0.603 4.773 4.170 0.000 0.000 0.259 483 I C 2.543 178.764 176.117 0.173 0.000 1.151 483 I CA 1.213 62.719 61.300 0.343 0.000 1.470 483 I CB -1.598 36.578 38.000 0.293 0.000 1.112 483 I HN 0.787 nan 8.210 nan 0.000 0.437 484 G N -0.582 108.285 108.800 0.112 0.000 3.211 484 G HA2 -0.072 3.888 3.960 0.000 0.000 0.206 484 G HA3 -0.072 3.888 3.960 0.000 0.000 0.206 484 G C 1.847 176.717 174.900 -0.050 0.000 1.418 484 G CA 1.490 46.603 45.100 0.022 0.000 0.958 484 G HN 1.953 nan 8.290 nan 0.000 0.567 485 A N 0.296 123.019 122.820 -0.162 0.000 1.923 485 A HA 0.304 4.624 4.320 0.000 0.000 0.222 485 A C 2.808 180.208 177.584 -0.306 0.000 1.258 485 A CA 3.674 55.456 52.037 -0.424 0.000 0.670 485 A CB -0.882 17.451 19.000 -1.112 0.000 0.834 485 A HN 2.899 nan 8.150 nan 0.000 0.470 486 G N -3.175 105.559 108.800 -0.111 0.000 2.255 486 G HA2 0.398 4.358 3.960 0.000 0.000 0.216 486 G HA3 0.398 4.358 3.960 0.000 0.000 0.216 486 G C -0.092 174.982 174.900 0.290 0.000 1.307 486 G CA 0.274 45.403 45.100 0.048 0.000 1.162 486 G HN 2.100 nan 8.290 nan 0.000 0.494 491 F N 1.060 121.016 119.950 0.011 0.000 2.134 491 F HA 0.285 4.812 4.527 0.000 0.000 0.299 491 F C 2.062 177.862 175.800 -0.001 0.000 1.097 491 F CA 3.720 61.725 58.000 0.008 0.000 1.264 491 F CB -0.385 38.608 39.000 -0.011 0.000 1.001 491 F HN 1.698 nan 8.300 nan 0.000 0.479 492 S N -0.197 115.403 115.700 -0.166 0.000 3.443 492 S HA -0.159 4.311 4.470 0.000 0.000 0.635 492 S C -0.159 174.147 174.600 -0.490 0.000 2.555 492 S CA 1.137 59.176 58.200 -0.268 0.000 2.778 492 S CB -1.477 61.564 63.200 -0.265 0.000 0.331 492 S HN 0.562 nan 8.310 nan 0.000 1.765 493 I N -1.389 118.959 120.570 -0.369 0.000 3.383 493 I HA 0.658 4.828 4.170 0.000 0.000 0.322 493 I C 0.833 176.823 176.117 -0.211 0.000 1.296 493 I CA -0.480 60.627 61.300 -0.321 0.000 0.933 493 I CB 0.410 38.369 38.000 -0.068 0.000 1.286 493 I HN 1.312 nan 8.210 nan 0.000 0.464 497 N N -0.884 117.808 118.700 -0.013 0.000 1.952 497 N HA 0.449 5.189 4.740 0.000 0.000 0.231 497 N C -0.120 175.193 175.510 -0.328 0.000 1.378 497 N CA 0.777 53.734 53.050 -0.155 0.000 0.828 497 N CB 0.358 38.732 38.487 -0.188 0.000 1.097 497 N HN 0.699 nan 8.380 nan 0.000 0.476 498 Y N -0.859 119.463 120.300 0.036 0.000 2.524 498 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 498 Y C 0.755 176.708 175.900 0.090 0.000 1.012 498 Y CA -0.201 57.943 58.100 0.074 0.000 1.068 498 Y CB 2.116 40.630 38.460 0.091 0.000 1.249 498 Y HN 0.118 nan 8.280 nan 0.000 0.468 499 D N 1.300 121.874 120.400 0.289 0.000 2.525 499 D HA 0.410 5.050 4.640 0.000 0.000 0.229 499 D C -0.207 176.302 176.300 0.348 0.000 1.202 499 D CA -0.100 54.113 54.000 0.355 0.000 0.828 499 D CB -0.009 40.935 40.800 0.241 0.000 1.008 499 D HN 0.510 nan 8.370 nan 0.000 0.493 500 K N -0.175 120.394 120.400 0.282 0.000 2.582 500 K HA 0.426 4.746 4.320 0.000 0.000 0.259 500 K C -1.763 174.886 176.600 0.081 0.000 0.973 500 K CA -0.399 55.957 56.287 0.116 0.000 0.880 500 K CB 2.328 34.737 32.500 -0.152 0.000 1.310 500 K HN 0.160 nan 8.250 nan 0.000 0.443 501 I N 5.247 125.877 120.570 0.100 0.000 2.354 501 I HA 0.415 4.585 4.170 0.000 0.000 0.286 501 I C -0.572 175.559 176.117 0.024 0.000 1.007 501 I CA -0.666 60.633 61.300 -0.000 0.000 1.167 501 I CB 1.006 38.974 38.000 -0.054 0.000 1.320 501 I HN 0.401 nan 8.210 nan 0.000 0.458 502 I N 7.276 127.757 120.570 -0.149 0.000 2.406 502 I HA 0.432 4.602 4.170 0.000 0.000 0.290 502 I C -0.357 175.640 176.117 -0.200 0.000 0.999 502 I CA -0.571 60.579 61.300 -0.250 0.000 1.124 502 I CB 2.097 39.672 38.000 -0.708 0.000 1.289 502 I HN 0.379 nan 8.210 nan 0.000 0.441 503 I N 6.731 127.274 120.570 -0.045 0.000 2.321 503 I HA 0.404 4.574 4.170 0.000 0.000 0.291 503 I C -0.279 175.848 176.117 0.016 0.000 0.998 503 I CA -0.280 61.031 61.300 0.018 0.000 1.227 503 I CB 1.438 39.483 38.000 0.075 0.000 1.368 503 I HN 0.515 nan 8.210 nan 0.000 0.466 504 M N 7.656 127.286 119.600 0.050 0.000 2.085 504 M HA 0.404 4.884 4.480 0.000 0.000 0.309 504 M C -0.610 175.732 176.300 0.070 0.000 0.947 504 M CA -0.184 55.170 55.300 0.089 0.000 0.918 504 M CB 1.285 34.003 32.600 0.197 0.000 1.504 504 M HN 0.755 nan 8.290 nan 0.000 0.420 505 T N -0.147 114.438 114.554 0.052 0.000 2.887 505 T HA 0.528 4.878 4.350 0.000 0.000 0.292 505 T C -0.487 174.228 174.700 0.026 0.000 1.087 505 T CA -0.992 61.129 62.100 0.035 0.000 1.009 505 T CB 1.304 70.187 68.868 0.026 0.000 1.203 505 T HN 0.476 nan 8.240 nan 0.000 0.518 506 D N 0.893 121.303 120.400 0.018 0.000 2.443 506 D HA 0.365 5.005 4.640 0.000 0.000 0.234 506 D C 0.405 176.709 176.300 0.007 0.000 1.172 506 D CA 0.190 54.194 54.000 0.007 0.000 0.878 506 D CB 0.450 41.256 40.800 0.010 0.000 1.204 506 D HN 0.873 nan 8.370 nan 0.000 0.453 507 A N 1.964 124.779 122.820 -0.008 0.000 3.168 507 A HA 0.338 4.658 4.320 0.000 0.000 0.260 507 A C -0.381 177.197 177.584 -0.010 0.000 1.598 507 A CA -0.449 51.583 52.037 -0.009 0.000 1.285 507 A CB -0.568 18.411 19.000 -0.035 0.000 1.149 507 A HN 0.495 nan 8.150 nan 0.000 0.630 508 D N -2.092 118.310 120.400 0.003 0.000 2.732 508 D HA 0.383 5.023 4.640 0.000 0.000 0.292 508 D C 1.071 177.379 176.300 0.014 0.000 1.135 508 D CA 0.251 54.252 54.000 0.003 0.000 1.071 508 D CB -0.151 40.650 40.800 0.001 0.000 1.457 508 D HN 0.018 nan 8.370 nan 0.000 0.547 509 T N -2.591 111.968 114.554 0.009 0.000 2.746 509 T HA -0.155 4.195 4.350 0.000 0.000 0.267 509 T C 1.034 175.758 174.700 0.040 0.000 1.039 509 T CA 1.388 63.496 62.100 0.012 0.000 1.142 509 T CB -0.520 68.341 68.868 -0.012 0.000 0.866 509 T HN 0.391 nan 8.240 nan 0.000 0.444 510 D N 1.565 121.989 120.400 0.041 0.000 2.178 510 D HA -0.022 4.618 4.640 0.000 0.000 0.201 510 D C 2.381 178.729 176.300 0.081 0.000 0.980 510 D CA 1.266 55.312 54.000 0.078 0.000 0.842 510 D CB -0.555 40.277 40.800 0.054 0.000 0.948 510 D HN 0.589 nan 8.370 nan 0.000 0.472 511 G N 1.312 110.141 108.800 0.048 0.000 2.414 511 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 511 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 511 G C 1.798 176.724 174.900 0.043 0.000 1.188 511 G CA 1.159 46.280 45.100 0.036 0.000 0.783 511 G HN 0.348 nan 8.290 nan 0.000 0.537 512 A N 0.157 123.008 122.820 0.053 0.000 1.917 512 A HA -0.199 4.121 4.320 0.000 0.000 0.219 512 A C 2.091 179.729 177.584 0.090 0.000 1.182 512 A CA 2.055 54.127 52.037 0.058 0.000 0.633 512 A CB -1.053 17.979 19.000 0.052 0.000 0.819 512 A HN 0.608 nan 8.150 nan 0.000 0.448 513 H N -0.686 118.377 119.070 -0.011 0.000 2.319 513 H HA -0.219 4.337 4.556 0.000 0.000 0.297 513 H C 2.341 177.656 175.328 -0.022 0.000 1.097 513 H CA 2.138 58.175 56.048 -0.018 0.000 1.285 513 H CB -0.112 29.640 29.762 -0.017 0.000 1.368 513 H HN 0.432 nan 8.280 nan 0.000 0.495 514 I N 0.748 121.264 120.570 -0.091 0.000 2.361 514 I HA -0.221 3.949 4.170 0.000 0.000 0.251 514 I C 2.306 178.363 176.117 -0.099 0.000 1.133 514 I CA 1.806 63.016 61.300 -0.149 0.000 1.413 514 I CB -1.211 36.737 38.000 -0.087 0.000 1.073 514 I HN 0.441 nan 8.210 nan 0.000 0.424 515 Q N -0.049 119.728 119.800 -0.038 0.000 2.050 515 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 515 Q C 2.390 178.375 176.000 -0.025 0.000 0.980 515 Q CA 2.158 57.952 55.803 -0.014 0.000 0.840 515 Q CB -0.499 28.249 28.738 0.016 0.000 0.898 515 Q HN 0.789 nan 8.270 nan 0.000 0.424 516 T N 1.435 115.973 114.554 -0.026 0.000 2.597 516 T HA -0.191 4.159 4.350 0.000 0.000 0.267 516 T C 1.823 176.485 174.700 -0.063 0.000 1.053 516 T CA 1.457 63.537 62.100 -0.033 0.000 1.165 516 T CB -0.341 68.536 68.868 0.015 0.000 0.863 516 T HN 0.160 nan 8.240 nan 0.000 0.427 517 L N 0.185 121.333 121.223 -0.126 0.000 2.083 517 L HA -0.030 4.310 4.340 0.000 0.000 0.209 517 L C 2.473 179.280 176.870 -0.104 0.000 1.083 517 L CA 0.998 55.756 54.840 -0.137 0.000 0.752 517 L CB -0.534 41.379 42.059 -0.243 0.000 0.899 517 L HN 0.244 nan 8.230 nan 0.000 0.433 518 L N -0.792 120.354 121.223 -0.130 0.000 2.023 518 L HA -0.169 4.171 4.340 0.000 0.000 0.205 518 L C 2.442 179.208 176.870 -0.173 0.000 1.073 518 L CA 1.165 55.877 54.840 -0.213 0.000 0.745 518 L CB -0.412 41.532 42.059 -0.192 0.000 0.900 518 L HN 0.236 nan 8.230 nan 0.000 0.435 519 L N -0.558 120.658 121.223 -0.013 0.000 2.131 519 L HA -0.177 4.163 4.340 0.000 0.000 0.210 519 L C 2.715 179.653 176.870 0.112 0.000 1.092 519 L CA 1.541 56.446 54.840 0.107 0.000 0.759 519 L CB -1.254 40.856 42.059 0.085 0.000 0.903 519 L HN 0.437 nan 8.230 nan 0.000 0.435 520 T N -1.009 113.580 114.554 0.058 0.000 2.652 520 T HA -0.302 4.048 4.350 0.000 0.000 0.267 520 T C 1.673 176.481 174.700 0.181 0.000 1.039 520 T CA 1.605 63.764 62.100 0.099 0.000 1.153 520 T CB -0.920 67.982 68.868 0.057 0.000 0.863 520 T HN 0.334 nan 8.240 nan 0.000 0.428 521 F N 1.525 121.480 119.950 0.009 0.000 2.069 521 F HA -0.075 4.452 4.527 0.000 0.000 0.298 521 F C 1.959 177.864 175.800 0.175 0.000 1.113 521 F CA 1.283 59.325 58.000 0.071 0.000 1.214 521 F CB -0.437 38.486 39.000 -0.128 0.000 0.978 521 F HN 0.000 nan 8.300 nan 0.000 0.474 522 F N 0.032 119.892 119.950 -0.150 0.000 2.095 522 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 522 F C 2.376 178.006 175.800 -0.283 0.000 1.104 522 F CA 1.389 59.195 58.000 -0.323 0.000 1.232 522 F CB -1.788 37.170 39.000 -0.070 0.000 0.987 522 F HN 0.194 nan 8.300 nan 0.000 0.475 523 Y N 1.250 121.537 120.300 -0.021 0.000 2.097 523 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 523 Y C 2.563 178.342 175.900 -0.201 0.000 1.152 523 Y CA 1.848 59.889 58.100 -0.099 0.000 1.136 523 Y CB -0.272 38.147 38.460 -0.068 0.000 0.975 523 Y HN -0.179 nan 8.280 nan 0.000 0.498 524 R N -0.705 119.615 120.500 -0.301 0.000 2.061 524 R HA -0.153 4.187 4.340 0.000 0.000 0.230 524 R C 2.077 177.895 176.300 -0.803 0.000 1.140 524 R CA 2.144 57.885 56.100 -0.600 0.000 0.940 524 R CB -1.395 28.608 30.300 -0.495 0.000 0.839 524 R HN 0.464 nan 8.270 nan 0.000 0.429 525 Y N 0.284 120.346 120.300 -0.396 0.000 2.217 525 Y HA 0.156 4.706 4.550 0.000 0.000 0.286 525 Y C 2.142 177.741 175.900 -0.501 0.000 1.117 525 Y CA 0.384 58.255 58.100 -0.383 0.000 1.113 525 Y CB -0.427 37.824 38.460 -0.348 0.000 1.053 525 Y HN -0.184 nan 8.280 nan 0.000 0.501 526 M N 1.650 120.934 119.600 -0.527 0.000 2.804 526 M HA -0.051 4.429 4.480 0.000 0.000 0.208 526 M C 1.728 177.495 176.300 -0.889 0.000 1.109 526 M CA 0.575 55.273 55.300 -1.003 0.000 1.029 526 M CB -0.360 31.796 32.600 -0.740 0.000 1.806 526 M HN 0.265 nan 8.290 nan 0.000 0.491 527 R N 1.320 121.457 120.500 -0.606 0.000 2.133 527 R HA -0.179 4.161 4.340 0.000 0.000 0.247 527 R C -0.974 175.135 176.300 -0.319 0.000 1.151 527 R CA 1.765 57.607 56.100 -0.430 0.000 0.971 527 R CB -1.008 29.030 30.300 -0.437 0.000 0.866 527 R HN 0.277 nan 8.270 nan 0.000 0.447 528 P HA -0.139 nan 4.420 nan 0.000 0.217 528 P C 1.276 178.521 177.300 -0.091 0.000 1.150 528 P CA 0.987 64.016 63.100 -0.119 0.000 0.832 528 P CB -0.065 31.667 31.700 0.053 0.000 0.787 529 L N -0.796 120.301 121.223 -0.209 0.000 1.997 529 L HA -0.219 4.121 4.340 0.000 0.000 0.216 529 L C 2.261 179.108 176.870 -0.038 0.000 1.074 529 L CA 1.777 56.546 54.840 -0.118 0.000 0.763 529 L CB -0.959 40.927 42.059 -0.288 0.000 0.890 529 L HN -0.098 nan 8.230 nan 0.000 0.434 530 V N -0.681 119.167 119.914 -0.110 0.000 2.295 530 V HA -0.292 3.828 4.120 0.000 0.000 0.246 530 V C 2.263 178.336 176.094 -0.034 0.000 1.049 530 V CA 1.944 64.207 62.300 -0.062 0.000 1.024 530 V CB -0.631 31.172 31.823 -0.034 0.000 0.648 530 V HN 0.440 nan 8.190 nan 0.000 0.447 531 E N 0.611 120.794 120.200 -0.029 0.000 2.070 531 E HA -0.211 4.139 4.350 0.000 0.000 0.197 531 E C 2.133 178.739 176.600 0.009 0.000 1.004 531 E CA 1.467 57.859 56.400 -0.013 0.000 0.805 531 E CB -0.408 29.282 29.700 -0.016 0.000 0.744 531 E HN 0.593 nan 8.360 nan 0.000 0.451 532 A N 0.370 123.229 122.820 0.065 0.000 2.248 532 A HA 0.119 4.439 4.320 0.000 0.000 0.210 532 A C 1.447 179.052 177.584 0.035 0.000 1.174 532 A CA 0.808 52.922 52.037 0.129 0.000 0.750 532 A CB -0.779 18.412 19.000 0.319 0.000 0.780 532 A HN 0.334 nan 8.150 nan 0.000 0.478 533 G N -1.207 107.575 108.800 -0.030 0.000 2.359 533 G HA2 -0.287 3.673 3.960 0.000 0.000 0.298 533 G HA3 -0.287 3.673 3.960 0.000 0.000 0.298 533 G C 0.161 174.917 174.900 -0.241 0.000 1.030 533 G CA 0.826 45.822 45.100 -0.173 0.000 1.149 533 G HN 0.773 nan 8.290 nan 0.000 0.512 534 H N -1.778 117.263 119.070 -0.049 0.000 2.750 534 H HA 0.333 4.889 4.556 0.000 0.000 0.263 534 H C 1.296 176.733 175.328 0.181 0.000 0.964 534 H CA 0.388 56.517 56.048 0.135 0.000 1.205 534 H CB 0.949 30.758 29.762 0.078 0.000 1.454 534 H HN 0.343 nan 8.280 nan 0.000 0.503 535 V N 1.990 121.923 119.914 0.030 0.000 2.432 535 V HA 0.170 4.290 4.120 0.000 0.000 0.275 535 V C -0.733 175.322 176.094 -0.066 0.000 1.043 535 V CA -0.218 62.105 62.300 0.038 0.000 0.925 535 V CB 0.205 32.005 31.823 -0.037 0.000 0.985 535 V HN 0.258 nan 8.190 nan 0.000 0.466 536 Y N 4.161 124.450 120.300 -0.020 0.000 2.570 536 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 536 Y C 0.019 175.907 175.900 -0.021 0.000 1.014 536 Y CA -1.071 57.011 58.100 -0.031 0.000 1.063 536 Y CB 2.164 40.585 38.460 -0.064 0.000 1.272 536 Y HN 0.380 nan 8.280 nan 0.000 0.477 537 I N 1.741 122.392 120.570 0.135 0.000 2.509 537 I HA 0.657 4.827 4.170 0.000 0.000 0.293 537 I C -0.624 175.539 176.117 0.076 0.000 1.020 537 I CA -0.882 60.468 61.300 0.083 0.000 1.088 537 I CB 1.865 39.903 38.000 0.062 0.000 1.267 537 I HN 0.672 nan 8.210 nan 0.000 0.430 538 A N 7.048 129.901 122.820 0.054 0.000 2.324 538 A HA 0.792 5.112 4.320 0.000 0.000 0.330 538 A C -0.696 176.948 177.584 0.100 0.000 1.165 538 A CA -0.530 51.546 52.037 0.064 0.000 0.813 538 A CB 0.793 19.823 19.000 0.051 0.000 1.197 538 A HN 0.710 nan 8.150 nan 0.000 0.484 539 L N 3.585 124.889 121.223 0.135 0.000 2.321 539 L HA 0.315 4.655 4.340 0.000 0.000 0.272 539 L C -2.346 174.760 176.870 0.393 0.000 1.050 539 L CA -1.819 53.156 54.840 0.226 0.000 0.893 539 L CB 1.023 43.211 42.059 0.215 0.000 1.272 539 L HN 0.441 nan 8.230 nan 0.000 0.435 540 P HA 0.181 nan 4.420 nan 0.000 0.272 540 P C -2.490 174.760 177.300 -0.084 0.000 1.230 540 P CA -1.248 61.906 63.100 0.089 0.000 0.788 540 P CB -0.148 31.524 31.700 -0.047 0.000 0.949 541 P HA 0.165 nan 4.420 nan 0.000 0.274 541 P C 0.356 177.298 177.300 -0.597 0.000 1.231 541 P CA 0.099 62.508 63.100 -1.151 0.000 0.790 541 P CB 0.500 31.596 31.700 -1.007 0.000 0.951 542 L N 0.236 121.132 121.223 -0.545 0.000 2.463 542 L HA 0.162 4.502 4.340 0.000 0.000 0.219 542 L C 0.048 176.467 176.870 -0.752 0.000 1.088 542 L CA 0.683 55.138 54.840 -0.642 0.000 0.849 542 L CB -0.230 41.291 42.059 -0.897 0.000 1.012 542 L HN 0.402 nan 8.230 nan 0.000 0.468 543 Y N -0.744 119.521 120.300 -0.058 0.000 2.504 543 Y HA 0.620 5.170 4.550 -0.000 0.000 0.344 543 Y C 0.089 175.885 175.900 -0.173 0.000 1.023 543 Y CA -1.121 56.925 58.100 -0.091 0.000 1.020 543 Y CB 1.140 39.521 38.460 -0.131 0.000 1.282 543 Y HN -0.278 nan 8.280 nan 0.000 0.454 544 K N 1.753 122.060 120.400 -0.156 0.000 2.345 544 K HA 0.844 5.164 4.320 0.000 0.000 0.255 544 K C -1.640 174.774 176.600 -0.309 0.000 0.934 544 K CA -0.837 55.215 56.287 -0.392 0.000 0.801 544 K CB 2.090 34.292 32.500 -0.496 0.000 1.137 544 K HN 0.762 nan 8.250 nan 0.000 0.424 545 M N 2.317 121.706 119.600 -0.353 0.000 2.243 545 M HA 0.498 4.978 4.480 0.000 0.000 0.324 545 M C -0.649 175.604 176.300 -0.079 0.000 1.031 545 M CA -0.371 54.731 55.300 -0.329 0.000 0.949 545 M CB 2.013 34.198 32.600 -0.692 0.000 1.615 545 M HN 0.727 nan 8.290 nan 0.000 0.430 546 S N 2.411 118.186 115.700 0.125 0.000 2.538 546 S HA 1.043 5.513 4.470 0.000 0.000 0.288 546 S C -0.682 174.065 174.600 0.245 0.000 1.108 546 S CA -0.756 57.602 58.200 0.264 0.000 0.971 546 S CB 1.603 64.856 63.200 0.088 0.000 1.041 546 S HN 0.857 nan 8.310 nan 0.000 0.483 550 G N 1.880 110.684 108.800 0.007 0.000 2.543 550 G HA2 -0.320 3.640 3.960 0.000 0.000 0.286 550 G HA3 -0.320 3.640 3.960 0.000 0.000 0.286 550 G C 1.280 176.187 174.900 0.011 0.000 1.153 550 G CA 1.433 46.538 45.100 0.008 0.000 0.968 550 G HN 1.625 nan 8.290 nan 0.000 0.544 551 K N 1.573 121.978 120.400 0.009 0.000 2.147 551 K HA -0.029 4.291 4.320 0.000 0.000 0.205 551 K C 1.300 177.907 176.600 0.012 0.000 1.049 551 K CA 2.109 58.403 56.287 0.011 0.000 0.936 551 K CB -0.138 32.367 32.500 0.008 0.000 0.722 551 K HN 0.623 nan 8.250 nan 0.000 0.446 552 K N 0.975 121.379 120.400 0.006 0.000 2.354 552 K HA 0.243 4.563 4.320 0.000 0.000 0.257 552 K C -1.211 175.390 176.600 0.002 0.000 1.062 552 K CA -0.352 55.937 56.287 0.003 0.000 0.971 552 K CB 1.422 33.919 32.500 -0.005 0.000 1.305 552 K HN 0.009 nan 8.250 nan 0.000 0.449 553 E N 2.942 123.150 120.200 0.013 0.000 2.314 553 E HA 0.190 4.540 4.350 0.000 0.000 0.272 553 E C -1.210 175.410 176.600 0.034 0.000 0.884 553 E CA -0.555 55.856 56.400 0.019 0.000 0.753 553 E CB 1.674 31.392 29.700 0.030 0.000 1.213 553 E HN 0.500 nan 8.360 nan 0.000 0.432 554 E N 2.390 122.611 120.200 0.034 0.000 2.199 554 E HA 0.564 4.914 4.350 0.000 0.000 0.265 554 E C -0.794 175.936 176.600 0.217 0.000 0.882 554 E CA -0.670 55.768 56.400 0.064 0.000 0.759 554 E CB 1.968 31.611 29.700 -0.095 0.000 1.148 554 E HN 0.406 nan 8.360 nan 0.000 0.412 555 V N 0.188 120.263 119.914 0.269 0.000 2.656 555 V HA 0.819 4.939 4.120 0.000 0.000 0.307 555 V C -0.539 175.756 176.094 0.335 0.000 1.051 555 V CA -0.789 61.672 62.300 0.268 0.000 0.893 555 V CB 1.869 33.757 31.823 0.109 0.000 0.999 555 V HN 0.726 nan 8.190 nan 0.000 0.426 556 A N 3.232 126.145 122.820 0.155 0.000 2.430 556 A HA 1.005 5.326 4.320 0.000 0.000 0.300 556 A C -1.486 176.092 177.584 -0.010 0.000 1.124 556 A CA -0.582 51.575 52.037 0.200 0.000 0.766 556 A CB 1.492 20.545 19.000 0.088 0.000 1.328 556 A HN 1.000 nan 8.150 nan 0.000 0.424 557 Y N -0.673 119.638 120.300 0.018 0.000 2.485 557 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 557 Y C 0.465 176.358 175.900 -0.011 0.000 0.998 557 Y CA -0.579 57.474 58.100 -0.077 0.000 1.059 557 Y CB 2.194 40.531 38.460 -0.205 0.000 1.234 557 Y HN 0.954 nan 8.280 nan 0.000 0.461 558 A N 1.696 124.523 122.820 0.011 0.000 2.454 558 A HA 0.613 4.933 4.320 0.000 0.000 0.302 558 A C -0.830 176.869 177.584 0.192 0.000 1.079 558 A CA -0.704 51.470 52.037 0.228 0.000 0.731 558 A CB 1.127 20.200 19.000 0.122 0.000 1.299 558 A HN 0.992 nan 8.150 nan 0.000 0.413 559 W N 0.984 122.429 121.300 0.240 0.000 2.870 559 W HA 0.209 4.869 4.660 0.000 0.000 0.358 559 W C 0.281 176.941 176.519 0.236 0.000 1.043 559 W CA 0.694 58.162 57.345 0.205 0.000 1.692 559 W CB 0.834 30.359 29.460 0.109 0.000 1.100 559 W HN 0.965 nan 8.180 nan 0.000 0.557 560 T N -3.713 111.117 114.554 0.460 0.000 2.802 560 T HA 0.069 4.419 4.350 0.000 0.000 0.311 560 T C 0.906 175.697 174.700 0.151 0.000 1.405 560 T CA -0.331 61.955 62.100 0.309 0.000 1.016 560 T CB 1.823 70.814 68.868 0.205 0.000 1.352 560 T HN -0.013 nan 8.240 nan 0.000 0.498 561 D N 1.675 122.143 120.400 0.113 0.000 2.268 561 D HA -0.252 4.388 4.640 0.000 0.000 0.189 561 D C 1.970 178.244 176.300 -0.044 0.000 1.010 561 D CA 2.285 56.290 54.000 0.009 0.000 0.862 561 D CB -1.237 39.587 40.800 0.039 0.000 0.943 561 D HN 0.817 nan 8.370 nan 0.000 0.451 562 G N 0.489 109.291 108.800 0.003 0.000 2.395 562 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 562 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 562 G C 1.590 176.485 174.900 -0.009 0.000 1.177 562 G CA 0.573 45.670 45.100 -0.004 0.000 0.794 562 G HN 0.343 nan 8.290 nan 0.000 0.532 563 E N 0.196 120.411 120.200 0.026 0.000 2.114 563 E HA -0.216 4.134 4.350 0.000 0.000 0.199 563 E C 2.979 179.561 176.600 -0.030 0.000 1.008 563 E CA 1.486 57.913 56.400 0.045 0.000 0.810 563 E CB -0.480 29.312 29.700 0.153 0.000 0.739 563 E HN 0.407 nan 8.360 nan 0.000 0.456 564 L N 1.154 122.294 121.223 -0.138 0.000 2.046 564 L HA -0.188 4.152 4.340 0.000 0.000 0.208 564 L C 2.599 179.366 176.870 -0.171 0.000 1.077 564 L CA 2.908 57.593 54.840 -0.259 0.000 0.747 564 L CB -2.288 39.432 42.059 -0.565 0.000 0.896 564 L HN 0.381 nan 8.230 nan 0.000 0.432 565 E N 0.101 120.228 120.200 -0.123 0.000 2.049 565 E HA -0.252 4.098 4.350 0.000 0.000 0.198 565 E C 2.274 178.848 176.600 -0.044 0.000 1.007 565 E CA 3.232 59.588 56.400 -0.074 0.000 0.809 565 E CB -1.404 28.267 29.700 -0.048 0.000 0.749 565 E HN 1.046 nan 8.360 nan 0.000 0.450 566 E N 0.396 120.580 120.200 -0.027 0.000 2.058 566 E HA -0.062 4.288 4.350 0.000 0.000 0.194 566 E C 2.241 178.842 176.600 0.001 0.000 0.997 566 E CA 1.334 57.734 56.400 0.001 0.000 0.801 566 E CB -0.776 28.934 29.700 0.018 0.000 0.746 566 E HN 0.552 nan 8.360 nan 0.000 0.450 567 L N -0.499 120.699 121.223 -0.042 0.000 2.012 567 L HA -0.185 4.155 4.340 0.000 0.000 0.210 567 L C 3.364 180.183 176.870 -0.085 0.000 1.073 567 L CA 2.176 56.953 54.840 -0.105 0.000 0.748 567 L CB -0.510 41.406 42.059 -0.237 0.000 0.891 567 L HN 0.547 nan 8.230 nan 0.000 0.431 568 R N 0.425 120.874 120.500 -0.085 0.000 2.081 568 R HA -0.194 4.146 4.340 0.000 0.000 0.235 568 R C 2.356 178.682 176.300 0.044 0.000 1.131 568 R CA 2.138 58.219 56.100 -0.031 0.000 0.960 568 R CB -1.698 28.568 30.300 -0.058 0.000 0.856 568 R HN 0.501 nan 8.270 nan 0.000 0.436 569 K N -0.440 119.981 120.400 0.034 0.000 2.026 569 K HA -0.104 4.216 4.320 0.000 0.000 0.208 569 K C 2.739 179.395 176.600 0.092 0.000 1.048 569 K CA 2.357 58.674 56.287 0.050 0.000 0.929 569 K CB -1.487 31.032 32.500 0.033 0.000 0.713 569 K HN 0.836 nan 8.250 nan 0.000 0.439 570 Q N -0.262 119.618 119.800 0.133 0.000 2.002 570 Q HA -0.042 4.298 4.340 0.000 0.000 0.204 570 Q C 2.142 178.303 176.000 0.267 0.000 0.988 570 Q CA 1.871 57.794 55.803 0.199 0.000 0.843 570 Q CB -0.915 27.982 28.738 0.264 0.000 0.908 570 Q HN 0.705 nan 8.270 nan 0.000 0.420 571 F N 1.022 120.976 119.950 0.006 0.000 2.546 571 F HA 0.301 4.828 4.527 0.000 0.000 0.298 571 F C 1.940 177.738 175.800 -0.003 0.000 1.120 571 F CA -0.036 57.965 58.000 0.002 0.000 1.456 571 F CB -1.112 37.886 39.000 -0.004 0.000 1.088 571 F HN 0.530 nan 8.300 nan 0.000 0.572 572 G N 0.272 109.167 108.800 0.159 0.000 2.389 572 G HA2 -0.203 3.757 3.960 0.000 0.000 1.023 572 G HA3 -0.203 3.757 3.960 0.000 0.000 1.023 572 G C 0.572 175.515 174.900 0.071 0.000 1.406 572 G CA 0.094 45.246 45.100 0.087 0.000 0.851 572 G HN 0.642 nan 8.290 nan 0.000 0.494 573 K N -0.639 119.785 120.400 0.040 0.000 2.561 573 K HA 0.541 4.861 4.320 0.000 0.000 0.280 573 K C 1.950 178.566 176.600 0.027 0.000 0.975 573 K CA 1.407 57.711 56.287 0.029 0.000 1.024 573 K CB -0.280 32.230 32.500 0.016 0.000 0.883 573 K HN 2.697 nan 8.250 nan 0.000 0.496 574 G N -0.737 108.079 108.800 0.026 0.000 2.284 574 G HA2 0.176 4.136 3.960 0.000 0.000 0.216 574 G HA3 0.176 4.136 3.960 0.000 0.000 0.216 574 G C 0.600 175.522 174.900 0.036 0.000 1.009 574 G CA 0.365 45.478 45.100 0.021 0.000 0.625 574 G HN 2.076 nan 8.290 nan 0.000 0.501 575 A N 0.882 123.743 122.820 0.068 0.000 2.366 575 A HA 0.842 5.162 4.320 0.000 0.000 0.272 575 A C 0.699 178.324 177.584 0.068 0.000 1.135 575 A CA 1.467 53.573 52.037 0.115 0.000 0.804 575 A CB 0.246 19.408 19.000 0.271 0.000 1.064 575 A HN 1.881 nan 8.150 nan 0.000 0.499 576 T N 1.192 115.775 114.554 0.048 0.000 2.889 576 T HA 0.531 4.881 4.350 0.000 0.000 0.291 576 T C -0.215 174.468 174.700 -0.028 0.000 0.995 576 T CA -0.323 61.778 62.100 0.003 0.000 1.092 576 T CB 0.236 69.098 68.868 -0.010 0.000 0.954 576 T HN 1.217 nan 8.240 nan 0.000 0.506 577 L N 2.041 123.233 121.223 -0.051 0.000 2.325 577 L HA 0.714 5.054 4.340 0.000 0.000 0.278 577 L C -0.190 176.622 176.870 -0.097 0.000 1.023 577 L CA -0.663 54.129 54.840 -0.080 0.000 0.811 577 L CB 2.099 44.118 42.059 -0.066 0.000 1.249 577 L HN 0.811 nan 8.230 nan 0.000 0.431 578 Q N 3.854 123.561 119.800 -0.155 0.000 2.337 578 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 578 Q C -1.033 174.832 176.000 -0.224 0.000 1.023 578 Q CA -0.718 54.944 55.803 -0.236 0.000 0.829 578 Q CB 1.462 29.957 28.738 -0.404 0.000 1.306 578 Q HN 0.753 nan 8.270 nan 0.000 0.449 579 R N 3.906 124.298 120.500 -0.181 0.000 2.423 579 R HA 0.215 4.555 4.340 0.000 0.000 0.293 579 R C -1.184 175.017 176.300 -0.165 0.000 1.196 579 R CA -0.466 55.556 56.100 -0.130 0.000 1.262 579 R CB 0.293 30.573 30.300 -0.033 0.000 1.116 579 R HN 0.653 nan 8.270 nan 0.000 0.566 580 Y N 2.210 122.393 120.300 -0.195 0.000 2.881 580 Y HA -0.206 4.344 4.550 0.000 0.000 0.335 580 Y C 1.355 177.175 175.900 -0.133 0.000 1.263 580 Y CA 1.004 59.012 58.100 -0.154 0.000 1.572 580 Y CB 0.568 38.924 38.460 -0.173 0.000 1.237 580 Y HN 0.394 nan 8.280 nan 0.000 0.568 581 K N 1.792 122.229 120.400 0.061 0.000 2.361 581 K HA 0.279 4.599 4.320 0.000 0.000 0.194 581 K C 0.695 177.315 176.600 0.033 0.000 1.032 581 K CA 0.487 56.787 56.287 0.021 0.000 1.048 581 K CB 0.514 33.016 32.500 0.002 0.000 0.842 581 K HN 0.870 nan 8.250 nan 0.000 0.526 582 G N -0.894 107.948 108.800 0.069 0.000 2.451 582 G HA2 0.125 4.085 3.960 0.000 0.000 0.292 582 G HA3 0.125 4.085 3.960 0.000 0.000 0.292 582 G C -0.161 174.764 174.900 0.041 0.000 1.427 582 G CA -0.859 44.266 45.100 0.041 0.000 0.792 582 G HN -0.046 nan 8.290 nan 0.000 0.498 583 L N 0.639 121.867 121.223 0.009 0.000 2.201 583 L HA 0.055 4.395 4.340 0.000 0.000 0.212 583 L C 2.911 179.796 176.870 0.025 0.000 1.105 583 L CA 1.509 56.345 54.840 -0.007 0.000 0.775 583 L CB -0.281 41.779 42.059 0.001 0.000 0.913 583 L HN 0.738 nan 8.230 nan 0.000 0.440 584 G N -0.340 108.483 108.800 0.038 0.000 2.470 584 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 584 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 584 G C 1.325 176.266 174.900 0.068 0.000 1.121 584 G CA 0.283 45.409 45.100 0.043 0.000 0.766 584 G HN 0.451 nan 8.290 nan 0.000 0.553 585 E N -0.248 120.017 120.200 0.109 0.000 2.482 585 E HA 0.086 4.436 4.350 0.000 0.000 0.196 585 E C 0.958 177.688 176.600 0.217 0.000 1.047 585 E CA 0.163 56.654 56.400 0.151 0.000 0.869 585 E CB -0.091 29.724 29.700 0.192 0.000 0.836 585 E HN 0.641 nan 8.360 nan 0.000 0.520 586 M N -0.601 119.110 119.600 0.186 0.000 2.602 586 M HA 0.438 4.918 4.480 0.000 0.000 0.312 586 M C -0.285 176.079 176.300 0.107 0.000 1.181 586 M CA -1.049 54.364 55.300 0.189 0.000 0.910 586 M CB 1.573 34.256 32.600 0.137 0.000 1.723 586 M HN -0.343 nan 8.290 nan 0.000 0.459 587 N N 0.590 119.359 118.700 0.114 0.000 2.381 587 N HA 0.398 5.138 4.740 0.000 0.000 0.289 587 N C 0.842 176.396 175.510 0.073 0.000 1.288 587 N CA 0.278 53.377 53.050 0.082 0.000 0.960 587 N CB 0.564 39.102 38.487 0.084 0.000 1.116 587 N HN 0.863 nan 8.380 nan 0.000 0.557 588 A N 0.156 123.011 122.820 0.057 0.000 1.903 588 A HA -0.118 4.202 4.320 0.000 0.000 0.213 588 A C 1.591 179.231 177.584 0.094 0.000 1.185 588 A CA 1.425 53.492 52.037 0.051 0.000 0.628 588 A CB -0.506 18.501 19.000 0.011 0.000 0.830 588 A HN 0.792 nan 8.150 nan 0.000 0.446 589 D N 0.210 120.664 120.400 0.090 0.000 2.104 589 D HA -0.265 4.375 4.640 0.000 0.000 0.194 589 D C 1.777 178.183 176.300 0.177 0.000 0.994 589 D CA 1.813 55.894 54.000 0.136 0.000 0.830 589 D CB -0.894 39.967 40.800 0.102 0.000 0.959 589 D HN 0.606 nan 8.370 nan 0.000 0.452 590 Q N 0.063 119.948 119.800 0.142 0.000 2.050 590 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 590 Q C 2.688 178.727 176.000 0.066 0.000 0.980 590 Q CA 0.707 56.588 55.803 0.129 0.000 0.840 590 Q CB -0.144 28.719 28.738 0.209 0.000 0.898 590 Q HN 0.333 nan 8.270 nan 0.000 0.424 591 L N 0.192 121.465 121.223 0.082 0.000 2.042 591 L HA -0.217 4.123 4.340 0.000 0.000 0.210 591 L C 2.280 179.208 176.870 0.096 0.000 1.076 591 L CA 1.336 56.212 54.840 0.060 0.000 0.749 591 L CB -0.425 41.670 42.059 0.060 0.000 0.893 591 L HN 0.570 nan 8.230 nan 0.000 0.432 592 W N 1.211 122.484 121.300 -0.045 0.000 2.329 592 W HA -0.280 4.380 4.660 0.000 0.000 0.324 592 W C 2.157 178.657 176.519 -0.032 0.000 1.222 592 W CA 1.950 59.268 57.345 -0.045 0.000 1.270 592 W CB -0.252 29.183 29.460 -0.042 0.000 1.167 592 W HN 0.201 nan 8.180 nan 0.000 0.467 593 E N -0.606 119.552 120.200 -0.069 0.000 2.070 593 E HA -0.290 4.060 4.350 0.000 0.000 0.197 593 E C 2.188 178.633 176.600 -0.258 0.000 1.004 593 E CA 2.972 59.239 56.400 -0.223 0.000 0.805 593 E CB -0.395 29.234 29.700 -0.118 0.000 0.744 593 E HN 0.385 nan 8.360 nan 0.000 0.451 594 T N -3.131 111.312 114.554 -0.185 0.000 3.010 594 T HA -0.024 4.326 4.350 0.000 0.000 0.252 594 T C 1.919 176.668 174.700 0.083 0.000 1.047 594 T CA 1.282 63.371 62.100 -0.018 0.000 1.140 594 T CB 0.209 69.046 68.868 -0.053 0.000 0.885 594 T HN 0.205 nan 8.240 nan 0.000 0.464 595 T N -1.880 112.678 114.554 0.007 0.000 3.087 595 T HA 0.443 4.793 4.350 0.000 0.000 0.283 595 T C 1.360 176.095 174.700 0.057 0.000 0.956 595 T CA -0.447 61.694 62.100 0.068 0.000 0.894 595 T CB 0.010 68.953 68.868 0.124 0.000 1.160 595 T HN 0.304 nan 8.240 nan 0.000 0.532 596 M N 0.398 119.948 119.600 -0.082 0.000 2.627 596 M HA 0.379 4.859 4.480 0.000 0.000 0.236 596 M C 0.443 176.501 176.300 -0.403 0.000 1.483 596 M CA -0.214 55.044 55.300 -0.071 0.000 1.139 596 M CB 0.064 32.674 32.600 0.017 0.000 1.399 596 M HN 0.070 nan 8.290 nan 0.000 0.549 597 N N 3.254 121.303 118.700 -1.084 0.000 2.416 597 N HA 0.055 4.795 4.740 0.000 0.000 0.271 597 N C -2.121 173.063 175.510 -0.544 0.000 1.245 597 N CA -1.361 50.775 53.050 -1.523 0.000 0.940 597 N CB 0.936 38.221 38.487 -2.003 0.000 1.175 597 N HN -0.116 nan 8.380 nan 0.000 0.483 598 P HA -0.204 nan 4.420 nan 0.000 0.218 598 P C 0.904 178.143 177.300 -0.102 0.000 1.152 598 P CA 2.352 65.412 63.100 -0.067 0.000 0.857 598 P CB 0.139 31.875 31.700 0.060 0.000 0.787 599 E N -1.053 119.079 120.200 -0.113 0.000 2.285 599 E HA -0.082 4.268 4.350 0.000 0.000 0.194 599 E C 1.643 178.170 176.600 -0.122 0.000 0.997 599 E CA 1.679 58.026 56.400 -0.089 0.000 0.845 599 E CB -1.589 28.084 29.700 -0.045 0.000 0.782 599 E HN 0.485 nan 8.360 nan 0.000 0.491 600 T N -2.039 112.403 114.554 -0.186 0.000 2.969 600 T HA 0.128 4.478 4.350 0.000 0.000 0.250 600 T C 1.280 175.857 174.700 -0.206 0.000 1.021 600 T CA 0.038 62.026 62.100 -0.186 0.000 1.003 600 T CB -0.291 68.458 68.868 -0.198 0.000 1.040 600 T HN 0.514 nan 8.240 nan 0.000 0.492 601 R N 1.660 122.037 120.500 -0.205 0.000 2.694 601 R HA 0.414 4.754 4.340 0.000 0.000 0.268 601 R C -0.371 175.821 176.300 -0.180 0.000 1.061 601 R CA -0.154 55.847 56.100 -0.165 0.000 1.133 601 R CB -0.024 30.207 30.300 -0.115 0.000 1.020 601 R HN 0.110 nan 8.270 nan 0.000 0.475 602 T N 3.217 117.647 114.554 -0.206 0.000 2.791 602 T HA 0.447 4.798 4.350 0.000 0.000 0.288 602 T C -0.441 174.201 174.700 -0.098 0.000 0.999 602 T CA -0.828 61.143 62.100 -0.215 0.000 0.952 602 T CB 0.517 69.136 68.868 -0.415 0.000 0.938 602 T HN 0.504 nan 8.240 nan 0.000 0.444 603 L N 4.866 126.068 121.223 -0.035 0.000 2.330 603 L HA 0.673 5.013 4.340 0.000 0.000 0.271 603 L C -0.109 176.802 176.870 0.068 0.000 1.013 603 L CA -1.362 53.506 54.840 0.047 0.000 0.816 603 L CB 2.006 44.128 42.059 0.105 0.000 1.287 603 L HN 0.574 nan 8.230 nan 0.000 0.435 604 I N 1.483 122.104 120.570 0.086 0.000 2.525 604 I HA 0.428 4.598 4.170 0.000 0.000 0.301 604 I C -0.170 175.950 176.117 0.006 0.000 0.992 604 I CA -0.540 60.782 61.300 0.038 0.000 1.162 604 I CB 1.843 39.857 38.000 0.023 0.000 1.332 604 I HN 0.515 nan 8.210 nan 0.000 0.458 605 R N 4.827 125.252 120.500 -0.124 0.000 2.476 605 R HA 0.547 4.887 4.340 0.000 0.000 0.305 605 R C -1.651 174.493 176.300 -0.261 0.000 0.965 605 R CA -0.587 55.277 56.100 -0.394 0.000 0.867 605 R CB 1.673 31.718 30.300 -0.424 0.000 1.176 605 R HN 0.411 nan 8.270 nan 0.000 0.447 606 V N 4.551 124.310 119.914 -0.258 0.000 2.432 606 V HA 0.243 4.363 4.120 0.000 0.000 0.271 606 V C 0.623 176.634 176.094 -0.139 0.000 1.046 606 V CA -0.256 61.964 62.300 -0.134 0.000 0.945 606 V CB 1.074 32.856 31.823 -0.067 0.000 0.992 606 V HN 0.945 nan 8.190 nan 0.000 0.471 607 T N 2.784 117.282 114.554 -0.094 0.000 2.938 607 T HA 0.830 5.180 4.350 0.000 0.000 0.285 607 T C -0.606 174.072 174.700 -0.036 0.000 1.028 607 T CA -0.782 61.275 62.100 -0.071 0.000 1.005 607 T CB 2.088 70.916 68.868 -0.067 0.000 1.157 607 T HN 0.545 nan 8.240 nan 0.000 0.550 608 I N -1.079 119.481 120.570 -0.017 0.000 2.498 608 I HA 0.718 4.888 4.170 0.000 0.000 0.290 608 I C 0.058 176.174 176.117 -0.001 0.000 1.032 608 I CA -0.867 60.433 61.300 0.001 0.000 1.073 608 I CB 1.362 39.387 38.000 0.042 0.000 1.251 608 I HN 0.940 nan 8.210 nan 0.000 0.426 609 E N 5.525 125.724 120.200 -0.003 0.000 2.511 609 E HA 0.437 4.787 4.350 0.000 0.000 0.214 609 E C -0.077 176.525 176.600 0.003 0.000 1.062 609 E CA 0.174 56.572 56.400 -0.003 0.000 1.213 609 E CB -0.333 29.363 29.700 -0.006 0.000 1.214 609 E HN 0.849 nan 8.360 nan 0.000 0.441 610 D N -1.857 118.549 120.400 0.010 0.000 3.227 610 D HA 0.111 4.751 4.640 0.000 0.000 0.351 610 D C -0.419 175.899 176.300 0.030 0.000 1.479 610 D CA -0.208 53.801 54.000 0.015 0.000 0.799 610 D CB 0.187 40.994 40.800 0.012 0.000 1.400 610 D HN 0.154 nan 8.370 nan 0.000 0.491 611 L N 0.626 121.871 121.223 0.037 0.000 2.678 611 L HA 0.434 4.774 4.340 0.000 0.000 0.187 611 L C 2.395 179.308 176.870 0.071 0.000 1.073 611 L CA 1.216 56.098 54.840 0.071 0.000 0.883 611 L CB -0.529 41.560 42.059 0.051 0.000 1.501 611 L HN 0.540 nan 8.230 nan 0.000 0.488 612 A N 0.022 122.867 122.820 0.042 0.000 1.902 612 A HA -0.175 4.145 4.320 0.000 0.000 0.217 612 A C 2.175 179.769 177.584 0.017 0.000 1.181 612 A CA 1.456 53.513 52.037 0.033 0.000 0.623 612 A CB -0.451 18.562 19.000 0.022 0.000 0.818 612 A HN 0.297 nan 8.150 nan 0.000 0.443 613 R N -0.085 120.422 120.500 0.010 0.000 2.096 613 R HA -0.179 4.161 4.340 0.000 0.000 0.240 613 R C 2.416 178.697 176.300 -0.032 0.000 1.139 613 R CA 1.653 57.753 56.100 0.000 0.000 0.952 613 R CB -1.541 28.761 30.300 0.005 0.000 0.854 613 R HN 0.555 nan 8.270 nan 0.000 0.436 614 A N 1.123 123.911 122.820 -0.053 0.000 1.865 614 A HA -0.237 4.083 4.320 0.000 0.000 0.217 614 A C 2.216 179.653 177.584 -0.246 0.000 1.191 614 A CA 1.874 53.808 52.037 -0.171 0.000 0.623 614 A CB -0.546 18.353 19.000 -0.168 0.000 0.826 614 A HN 0.370 nan 8.150 nan 0.000 0.444 615 E N -0.170 119.983 120.200 -0.077 0.000 2.118 615 E HA -0.191 4.159 4.350 0.000 0.000 0.195 615 E C 2.171 178.743 176.600 -0.046 0.000 0.992 615 E CA 1.563 57.966 56.400 0.006 0.000 0.804 615 E CB -0.198 29.588 29.700 0.144 0.000 0.741 615 E HN 0.568 nan 8.360 nan 0.000 0.458 616 R N -0.384 120.093 120.500 -0.039 0.000 2.066 616 R HA -0.098 4.242 4.340 0.000 0.000 0.232 616 R C 2.601 178.854 176.300 -0.077 0.000 1.131 616 R CA 1.625 57.705 56.100 -0.034 0.000 0.955 616 R CB -0.272 30.026 30.300 -0.002 0.000 0.851 616 R HN 0.117 nan 8.270 nan 0.000 0.432 617 R N 0.482 120.918 120.500 -0.107 0.000 2.080 617 R HA -0.123 4.217 4.340 0.000 0.000 0.236 617 R C 2.088 178.241 176.300 -0.245 0.000 1.137 617 R CA 1.639 57.637 56.100 -0.170 0.000 0.943 617 R CB -0.526 29.689 30.300 -0.143 0.000 0.846 617 R HN 0.014 nan 8.270 nan 0.000 0.431 618 V N 1.817 121.575 119.914 -0.261 0.000 2.332 618 V HA -0.285 3.835 4.120 0.000 0.000 0.248 618 V C 1.852 177.849 176.094 -0.161 0.000 1.055 618 V CA 2.163 64.308 62.300 -0.259 0.000 1.038 618 V CB -0.652 30.932 31.823 -0.399 0.000 0.651 618 V HN 0.461 nan 8.190 nan 0.000 0.450 619 N N 0.080 118.710 118.700 -0.115 0.000 2.106 619 N HA -0.096 4.644 4.740 0.000 0.000 0.188 619 N C 1.765 177.225 175.510 -0.083 0.000 1.029 619 N CA 1.732 54.742 53.050 -0.066 0.000 0.848 619 N CB -0.752 37.718 38.487 -0.029 0.000 1.007 619 N HN 0.463 nan 8.380 nan 0.000 0.423 620 V N 1.898 121.746 119.914 -0.110 0.000 2.255 620 V HA -0.219 3.901 4.120 0.000 0.000 0.247 620 V C 2.353 178.340 176.094 -0.178 0.000 1.051 620 V CA 1.832 64.061 62.300 -0.119 0.000 1.018 620 V CB -0.852 30.897 31.823 -0.123 0.000 0.641 620 V HN 0.085 nan 8.190 nan 0.000 0.445 621 L N -0.816 120.231 121.223 -0.293 0.000 1.961 621 L HA -0.140 4.200 4.340 0.000 0.000 0.209 621 L C 2.424 179.204 176.870 -0.150 0.000 1.075 621 L CA 1.426 56.084 54.840 -0.305 0.000 0.749 621 L CB -0.652 41.158 42.059 -0.415 0.000 0.890 621 L HN 0.420 nan 8.230 nan 0.000 0.433 622 M N 0.594 120.122 119.600 -0.119 0.000 2.696 622 M HA 0.152 4.632 4.480 0.000 0.000 0.220 622 M C 0.744 177.029 176.300 -0.025 0.000 1.133 622 M CA 0.066 55.335 55.300 -0.052 0.000 1.016 622 M CB -1.733 30.841 32.600 -0.043 0.000 1.740 622 M HN 0.148 nan 8.290 nan 0.000 0.502 623 G N -0.325 108.454 108.800 -0.034 0.000 2.488 623 G HA2 0.303 4.264 3.960 0.000 0.000 0.318 623 G HA3 0.303 4.264 3.960 0.000 0.000 0.318 623 G C -0.116 174.784 174.900 0.000 0.000 1.188 623 G CA -0.471 44.621 45.100 -0.013 0.000 0.944 623 G HN 0.136 nan 8.290 nan 0.000 0.495 624 D N -0.010 120.395 120.400 0.008 0.000 2.323 624 D HA 0.185 4.825 4.640 0.000 0.000 0.239 624 D C 2.010 178.317 176.300 0.012 0.000 1.129 624 D CA 0.637 54.645 54.000 0.013 0.000 0.865 624 D CB 0.577 41.387 40.800 0.017 0.000 0.913 624 D HN 0.525 nan 8.370 nan 0.000 0.517 625 K N 0.084 120.489 120.400 0.009 0.000 2.161 625 K HA 0.483 4.803 4.320 0.000 0.000 0.205 625 K C 1.994 178.603 176.600 0.016 0.000 1.035 625 K CA 1.770 58.064 56.287 0.012 0.000 0.970 625 K CB -0.919 31.588 32.500 0.012 0.000 0.866 625 K HN 0.155 nan 8.250 nan 0.000 0.461 626 V N -1.781 118.143 119.914 0.017 0.000 0.560 626 V HA -0.425 3.695 4.120 0.000 0.000 0.092 626 V C 2.163 178.277 176.094 0.033 0.000 2.006 626 V CA 3.593 65.907 62.300 0.024 0.000 3.471 626 V CB -2.238 29.598 31.823 0.022 0.000 0.763 626 V HN 1.099 nan 8.190 nan 0.000 0.793 627 E N 1.237 121.455 120.200 0.029 0.000 2.136 627 E HA -0.190 4.160 4.350 0.000 0.000 0.202 627 E C 0.499 177.128 176.600 0.047 0.000 1.019 627 E CA 2.786 59.206 56.400 0.033 0.000 0.819 627 E CB -2.267 27.448 29.700 0.025 0.000 0.739 627 E HN 0.886 nan 8.360 nan 0.000 0.458 628 P HA -0.055 nan 4.420 nan 0.000 0.216 628 P C 1.630 179.000 177.300 0.116 0.000 1.153 628 P CA 1.375 64.519 63.100 0.074 0.000 0.844 628 P CB -0.121 31.610 31.700 0.053 0.000 0.787 629 R N 0.260 120.810 120.500 0.084 0.000 2.094 629 R HA -0.194 4.146 4.340 0.000 0.000 0.239 629 R C 2.477 178.879 176.300 0.170 0.000 1.137 629 R CA 1.750 57.912 56.100 0.105 0.000 0.943 629 R CB -0.490 29.834 30.300 0.040 0.000 0.850 629 R HN -0.059 nan 8.270 nan 0.000 0.433 630 R N 0.408 120.976 120.500 0.113 0.000 2.112 630 R HA -0.230 4.110 4.340 0.000 0.000 0.242 630 R C 2.543 178.906 176.300 0.105 0.000 1.137 630 R CA 2.869 59.030 56.100 0.100 0.000 0.944 630 R CB -0.398 29.937 30.300 0.058 0.000 0.857 630 R HN 0.273 nan 8.270 nan 0.000 0.435 631 K N 0.180 120.638 120.400 0.097 0.000 2.032 631 K HA -0.225 4.096 4.320 0.000 0.000 0.209 631 K C 1.637 178.298 176.600 0.102 0.000 1.048 631 K CA 1.737 58.066 56.287 0.070 0.000 0.927 631 K CB -1.714 30.821 32.500 0.057 0.000 0.712 631 K HN 0.614 nan 8.250 nan 0.000 0.441 632 W N 0.757 122.060 121.300 0.005 0.000 2.304 632 W HA -0.207 4.453 4.660 0.000 0.000 0.315 632 W C 1.874 178.410 176.519 0.027 0.000 1.233 632 W CA 2.343 59.696 57.345 0.012 0.000 1.261 632 W CB -0.139 29.329 29.460 0.013 0.000 1.150 632 W HN 0.289 nan 8.180 nan 0.000 0.494 633 I N -0.151 120.623 120.570 0.340 0.000 2.252 633 I HA -0.311 3.859 4.170 0.000 0.000 0.245 633 I C 2.342 178.497 176.117 0.064 0.000 1.102 633 I CA 1.676 63.136 61.300 0.266 0.000 1.385 633 I CB -1.113 37.069 38.000 0.303 0.000 1.064 633 I HN -0.143 nan 8.210 nan 0.000 0.414 634 E N 0.505 120.690 120.200 -0.026 0.000 2.038 634 E HA -0.246 4.104 4.350 0.000 0.000 0.195 634 E C 1.778 178.285 176.600 -0.154 0.000 1.000 634 E CA 1.668 57.982 56.400 -0.142 0.000 0.803 634 E CB -0.667 28.967 29.700 -0.109 0.000 0.750 634 E HN 0.587 nan 8.360 nan 0.000 0.448 635 D N -0.167 120.139 120.400 -0.156 0.000 2.178 635 D HA -0.051 4.589 4.640 0.000 0.000 0.202 635 D C 1.621 177.764 176.300 -0.262 0.000 0.974 635 D CA 0.959 54.842 54.000 -0.195 0.000 0.841 635 D CB -0.225 40.453 40.800 -0.202 0.000 0.953 635 D HN 0.175 nan 8.370 nan 0.000 0.478 636 N N -0.288 118.186 118.700 -0.376 0.000 2.591 636 N HA 0.006 4.746 4.740 0.000 0.000 0.200 636 N C 0.281 175.662 175.510 -0.215 0.000 1.040 636 N CA 0.102 52.860 53.050 -0.486 0.000 0.911 636 N CB 0.461 38.208 38.487 -1.233 0.000 1.259 636 N HN -0.085 nan 8.380 nan 0.000 0.438 637 V N 3.203 123.094 119.914 -0.038 0.000 2.450 637 V HA 0.084 4.204 4.120 0.000 0.000 0.264 637 V C 0.835 177.151 176.094 0.369 0.000 0.996 637 V CA -0.025 62.412 62.300 0.228 0.000 1.138 637 V CB -1.310 30.817 31.823 0.508 0.000 1.051 637 V HN 0.281 nan 8.190 nan 0.000 0.470 638 K N 5.312 125.830 120.400 0.197 0.000 2.315 638 K HA 0.348 4.668 4.320 0.000 0.000 0.291 638 K C 0.103 176.895 176.600 0.321 0.000 1.074 638 K CA -0.196 56.221 56.287 0.217 0.000 0.936 638 K CB -0.544 32.003 32.500 0.079 0.000 1.049 638 K HN 0.691 nan 8.250 nan 0.000 0.471 639 F N 2.402 122.342 119.950 -0.017 0.000 2.676 639 F HA 0.194 4.721 4.527 0.000 0.000 0.300 639 F C 1.885 177.681 175.800 -0.008 0.000 1.160 639 F CA 0.268 58.264 58.000 -0.008 0.000 1.401 639 F CB -1.015 37.981 39.000 -0.006 0.000 1.037 639 F HN 0.978 nan 8.300 nan 0.000 0.522 640 T N 0.000 114.647 114.554 0.155 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.150 62.100 0.083 0.000 1.349 640 T CB 0.000 68.898 68.868 0.051 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658