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 1pzu_1_L DATA FIRST_RESID 399 DATA SEQUENCE WPLSSQSGSY ELRIEVQPKP HHRAHYETEG SRGAVKAPTG GHPVVQLHGY DATA SEQUENCE MENKPLGLQI FIGTADERIL KPHAFYQVHR ITGKTVTTTS YEKIVGNTKV DATA SEQUENCE LEIPLEPKNN MRATIDCAGI LKLRNADIEL RKGETDIGRK NTRVRLVFRV DATA SEQUENCE HIPESSGRIV SLQTASNPIE CSQXXXXELP MVERQDTDSC LVYGGQQMIL DATA SEQUENCE TGQNFTSESK VVFTEKTTDG QQIWEMEATV DKDKSQPNML FVEIPEYRNK DATA SEQUENCE HIRTPVKVNF YVINGKRKRS QPQHFTYHPV 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 399 W HA 0.000 nan 4.660 nan 0.000 0.303 399 W C 0.000 176.450 176.519 -0.115 0.000 1.175 399 W CA 0.000 57.232 57.345 -0.189 0.000 1.226 399 W CB 0.000 29.419 29.460 -0.068 0.000 1.126 400 P HA 0.000 nan 4.420 nan 0.000 0.223 400 P C 0.752 178.116 177.300 0.106 0.000 1.151 400 P CA 1.082 64.273 63.100 0.152 0.000 0.787 400 P CB 0.433 32.203 31.700 0.116 0.000 0.788 401 L N 0.137 121.400 121.223 0.067 0.000 2.453 401 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 401 L C 0.835 177.646 176.870 -0.098 0.000 1.182 401 L CA -0.313 54.466 54.840 -0.102 0.000 0.858 401 L CB 0.223 42.078 42.059 -0.340 0.000 1.120 401 L HN 0.020 nan 8.230 nan 0.000 0.474 402 S N 1.538 117.198 115.700 -0.066 0.000 2.554 402 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 402 S C -0.171 174.389 174.600 -0.067 0.000 1.242 402 S CA -0.781 57.396 58.200 -0.038 0.000 1.051 402 S CB 1.984 65.176 63.200 -0.014 0.000 0.986 402 S HN 0.587 nan 8.310 nan 0.000 0.502 403 S N 1.052 116.726 115.700 -0.043 0.000 2.998 403 S HA 0.644 5.114 4.470 -0.000 0.000 0.307 403 S C -0.024 174.565 174.600 -0.019 0.000 1.063 403 S CA -0.730 57.444 58.200 -0.045 0.000 0.895 403 S CB 1.598 64.769 63.200 -0.048 0.000 1.362 403 S HN 0.929 nan 8.310 nan 0.000 0.657 404 Q N -0.718 119.075 119.800 -0.011 0.000 1.541 404 Q HA 0.371 4.711 4.340 -0.000 0.000 0.162 404 Q C -1.508 174.496 176.000 0.007 0.000 0.396 404 Q CA -0.144 55.657 55.803 -0.002 0.000 0.696 404 Q CB 0.379 29.114 28.738 -0.006 0.000 0.765 404 Q HN 0.584 nan 8.270 nan 0.000 0.145 405 S N 0.853 116.559 115.700 0.010 0.000 2.777 405 S HA 0.336 4.806 4.470 -0.000 0.000 0.140 405 S C 0.013 174.627 174.600 0.022 0.000 1.233 405 S CA -0.202 58.013 58.200 0.025 0.000 1.157 405 S CB 0.891 64.104 63.200 0.021 0.000 1.600 405 S HN 0.748 nan 8.310 nan 0.000 0.432 406 G N 3.233 112.041 108.800 0.013 0.000 2.203 406 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.178 406 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.178 406 G C 1.524 176.389 174.900 -0.058 0.000 1.480 406 G CA 1.295 46.380 45.100 -0.025 0.000 0.966 406 G HN 0.913 nan 8.290 nan 0.000 0.424 407 S N -1.523 114.077 115.700 -0.166 0.000 2.470 407 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 407 S C 1.504 175.995 174.600 -0.180 0.000 1.006 407 S CA 0.829 58.889 58.200 -0.234 0.000 0.934 407 S CB -0.230 62.737 63.200 -0.388 0.000 0.778 407 S HN 0.449 nan 8.310 nan 0.000 0.517 408 Y N 1.443 121.771 120.300 0.047 0.000 3.197 408 Y HA 0.703 5.253 4.550 -0.000 0.000 0.390 408 Y C 0.623 176.554 175.900 0.052 0.000 1.059 408 Y CA -1.035 57.104 58.100 0.064 0.000 1.483 408 Y CB -0.245 38.264 38.460 0.082 0.000 1.308 408 Y HN 0.360 nan 8.280 nan 0.000 0.757 409 E N -0.275 120.082 120.200 0.262 0.000 3.546 409 E HA 0.270 4.620 4.350 -0.000 0.000 0.348 409 E C -2.488 174.111 176.600 -0.001 0.000 1.092 409 E CA -0.444 56.018 56.400 0.102 0.000 0.878 409 E CB 0.560 30.314 29.700 0.091 0.000 1.210 409 E HN 0.330 nan 8.360 nan 0.000 0.497 410 L N 4.710 125.910 121.223 -0.038 0.000 2.295 410 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 410 L C -0.900 175.895 176.870 -0.124 0.000 1.018 410 L CA -0.124 54.658 54.840 -0.097 0.000 0.841 410 L CB 1.069 43.099 42.059 -0.047 0.000 1.218 410 L HN 0.563 nan 8.230 nan 0.000 0.424 411 R N 4.754 125.120 120.500 -0.225 0.000 2.711 411 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 411 R C -1.065 175.132 176.300 -0.170 0.000 0.968 411 R CA -0.922 55.067 56.100 -0.185 0.000 0.924 411 R CB 1.362 31.518 30.300 -0.240 0.000 1.162 411 R HN 0.543 nan 8.270 nan 0.000 0.465 412 I N 4.612 125.122 120.570 -0.099 0.000 2.294 412 I HA 0.069 4.239 4.170 -0.000 0.000 0.295 412 I C 1.012 177.086 176.117 -0.071 0.000 1.098 412 I CA 0.177 61.420 61.300 -0.096 0.000 1.277 412 I CB 1.171 39.166 38.000 -0.008 0.000 1.434 412 I HN 0.719 nan 8.210 nan 0.000 0.498 413 E N 4.475 124.623 120.200 -0.087 0.000 2.208 413 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 413 E C 0.073 176.660 176.600 -0.022 0.000 0.988 413 E CA 0.795 57.171 56.400 -0.039 0.000 0.828 413 E CB 0.559 30.243 29.700 -0.026 0.000 0.763 413 E HN 0.341 nan 8.360 nan 0.000 0.478 414 V N 2.781 122.677 119.914 -0.030 0.000 2.488 414 V HA 0.110 4.230 4.120 -0.000 0.000 0.293 414 V C -0.234 175.865 176.094 0.009 0.000 1.027 414 V CA -0.789 61.507 62.300 -0.007 0.000 0.862 414 V CB 2.003 33.824 31.823 -0.003 0.000 1.008 414 V HN -0.029 nan 8.190 nan 0.000 0.428 415 Q N 5.894 125.707 119.800 0.022 0.000 2.373 415 Q HA 0.348 4.688 4.340 -0.000 0.000 0.255 415 Q C -2.293 173.736 176.000 0.048 0.000 0.980 415 Q CA -1.498 54.329 55.803 0.041 0.000 0.882 415 Q CB 1.446 30.205 28.738 0.035 0.000 1.249 415 Q HN 0.431 nan 8.270 nan 0.000 0.438 416 P HA 0.133 nan 4.420 nan 0.000 0.281 416 P C -0.499 176.837 177.300 0.059 0.000 1.249 416 P CA -0.385 62.752 63.100 0.061 0.000 0.810 416 P CB 1.047 32.782 31.700 0.058 0.000 1.008 417 K N 2.310 122.756 120.400 0.076 0.000 2.508 417 K HA -0.039 4.281 4.320 -0.000 0.000 0.273 417 K C -1.624 175.033 176.600 0.094 0.000 0.964 417 K CA -0.669 55.676 56.287 0.097 0.000 0.948 417 K CB -0.624 31.950 32.500 0.124 0.000 0.917 417 K HN 0.326 nan 8.250 nan 0.000 0.512 418 P HA -0.065 nan 4.420 nan 0.000 0.221 418 P C -0.469 176.785 177.300 -0.077 0.000 1.150 418 P CA 1.314 64.434 63.100 0.033 0.000 0.800 418 P CB 0.238 31.990 31.700 0.086 0.000 0.787 419 H N -2.780 116.324 119.070 0.057 0.000 2.670 419 H HA 0.613 5.169 4.556 -0.000 0.000 0.361 419 H C -0.520 174.881 175.328 0.122 0.000 1.169 419 H CA -0.523 55.563 56.048 0.064 0.000 1.198 419 H CB 1.079 30.866 29.762 0.041 0.000 1.700 419 H HN -0.082 nan 8.280 nan 0.000 0.542 420 H N -0.037 119.108 119.070 0.125 0.000 3.726 420 H HA 0.131 4.687 4.556 -0.000 0.000 0.461 420 H C -0.994 174.376 175.328 0.070 0.000 1.716 420 H CA -0.552 55.544 56.048 0.079 0.000 1.671 420 H CB 0.372 30.159 29.762 0.042 0.000 2.489 420 H HN 0.595 nan 8.280 nan 0.000 0.539 421 R N 3.366 123.794 120.500 -0.120 0.000 2.488 421 R HA 0.360 4.700 4.340 -0.000 0.000 0.317 421 R C -0.252 176.071 176.300 0.038 0.000 0.941 421 R CA 0.674 56.768 56.100 -0.011 0.000 1.076 421 R CB 0.136 30.426 30.300 -0.018 0.000 0.917 421 R HN 0.533 nan 8.270 nan 0.000 0.407 422 A N 4.684 127.607 122.820 0.172 0.000 2.272 422 A HA 0.297 4.617 4.320 -0.000 0.000 0.275 422 A C -0.454 177.208 177.584 0.129 0.000 1.096 422 A CA -0.515 51.636 52.037 0.190 0.000 0.822 422 A CB 0.413 19.522 19.000 0.182 0.000 1.088 422 A HN 0.972 nan 8.150 nan 0.000 0.495 423 H N -1.501 117.583 119.070 0.023 0.000 2.710 423 H HA 0.657 5.213 4.556 -0.000 0.000 0.361 423 H C -1.766 173.513 175.328 -0.082 0.000 1.175 423 H CA -0.617 55.454 56.048 0.039 0.000 1.206 423 H CB 0.607 30.377 29.762 0.014 0.000 1.750 423 H HN 0.512 nan 8.280 nan 0.000 0.553 424 Y N 0.169 120.519 120.300 0.083 0.000 2.432 424 Y HA 0.137 4.687 4.550 -0.000 0.000 0.322 424 Y C 1.840 177.805 175.900 0.109 0.000 1.246 424 Y CA -0.712 57.407 58.100 0.032 0.000 1.268 424 Y CB 1.056 39.533 38.460 0.028 0.000 1.276 424 Y HN 0.679 nan 8.280 nan 0.000 0.499 425 E N -0.412 119.913 120.200 0.207 0.000 2.268 425 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 425 E C 1.262 177.967 176.600 0.176 0.000 0.995 425 E CA 1.493 58.002 56.400 0.182 0.000 0.836 425 E CB -0.100 29.676 29.700 0.127 0.000 0.763 425 E HN 0.662 nan 8.360 nan 0.000 0.491 426 T N 0.784 115.452 114.554 0.191 0.000 2.995 426 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 426 T C 0.615 175.383 174.700 0.113 0.000 1.091 426 T CA 0.759 62.934 62.100 0.125 0.000 1.128 426 T CB 0.075 68.992 68.868 0.083 0.000 0.891 426 T HN 0.188 nan 8.240 nan 0.000 0.492 427 E N -0.380 119.921 120.200 0.168 0.000 2.518 427 E HA 0.582 4.932 4.350 -0.000 0.000 0.248 427 E C 0.061 176.720 176.600 0.099 0.000 1.028 427 E CA -1.000 55.475 56.400 0.124 0.000 0.922 427 E CB 0.980 30.779 29.700 0.166 0.000 1.299 427 E HN 0.218 nan 8.360 nan 0.000 0.457 428 G N 0.011 108.824 108.800 0.021 0.000 2.417 428 G HA2 0.300 4.260 3.960 -0.000 0.000 0.334 428 G HA3 0.300 4.260 3.960 -0.000 0.000 0.334 428 G C -0.286 174.458 174.900 -0.260 0.000 1.150 428 G CA -0.530 44.535 45.100 -0.059 0.000 0.923 428 G HN 0.338 nan 8.290 nan 0.000 0.485 429 S N -0.052 115.358 115.700 -0.482 0.000 2.930 429 S HA -0.137 4.333 4.470 -0.000 0.000 0.351 429 S C 1.181 175.404 174.600 -0.629 0.000 1.210 429 S CA 0.370 57.982 58.200 -0.981 0.000 0.993 429 S CB 0.214 63.101 63.200 -0.522 0.000 0.682 429 S HN 0.605 nan 8.310 nan 0.000 0.484 430 R N 2.645 122.761 120.500 -0.640 0.000 2.466 430 R HA 0.249 4.589 4.340 -0.000 0.000 0.279 430 R C 1.097 177.367 176.300 -0.050 0.000 0.976 430 R CA 0.606 56.619 56.100 -0.145 0.000 1.081 430 R CB -0.224 30.119 30.300 0.071 0.000 1.215 430 R HN 1.059 nan 8.270 nan 0.000 0.546 431 G N 0.404 109.165 108.800 -0.065 0.000 2.690 431 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 431 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 431 G C -0.498 174.532 174.900 0.217 0.000 1.277 431 G CA -0.506 44.630 45.100 0.060 0.000 0.799 431 G HN 0.326 nan 8.290 nan 0.000 0.613 432 A N 0.139 123.075 122.820 0.193 0.000 2.406 432 A HA 0.655 4.975 4.320 -0.000 0.000 0.243 432 A C 1.023 178.778 177.584 0.284 0.000 1.082 432 A CA 0.376 52.528 52.037 0.192 0.000 0.786 432 A CB 0.569 19.637 19.000 0.112 0.000 1.029 432 A HN 2.014 nan 8.150 nan 0.000 0.495 433 V N 2.729 122.688 119.914 0.074 0.000 2.485 433 V HA 0.069 4.189 4.120 -0.000 0.000 0.287 433 V C 0.596 176.819 176.094 0.215 0.000 1.022 433 V CA 0.533 62.812 62.300 -0.035 0.000 1.067 433 V CB -0.192 31.535 31.823 -0.159 0.000 0.967 433 V HN 0.835 nan 8.190 nan 0.000 0.479 434 K N 3.283 123.826 120.400 0.238 0.000 2.123 434 K HA 0.812 5.132 4.320 -0.000 0.000 0.248 434 K C -0.125 176.508 176.600 0.055 0.000 0.969 434 K CA -0.563 55.788 56.287 0.106 0.000 0.882 434 K CB 1.927 34.448 32.500 0.034 0.000 1.080 434 K HN 0.740 nan 8.250 nan 0.000 0.441 435 A N 1.942 124.742 122.820 -0.033 0.000 2.295 435 A HA 0.371 4.691 4.320 -0.000 0.000 0.318 435 A C -1.736 175.842 177.584 -0.010 0.000 1.134 435 A CA -1.620 50.416 52.037 -0.001 0.000 0.827 435 A CB 0.267 19.264 19.000 -0.006 0.000 1.136 435 A HN 0.531 nan 8.150 nan 0.000 0.493 436 P HA -0.202 nan 4.420 nan 0.000 0.217 436 P C 1.279 178.579 177.300 0.001 0.000 1.148 436 P CA 2.174 65.288 63.100 0.023 0.000 0.828 436 P CB -0.356 31.368 31.700 0.041 0.000 0.783 437 T N -4.738 109.808 114.554 -0.012 0.000 3.155 437 T HA 0.167 4.517 4.350 -0.000 0.000 0.264 437 T C 1.607 176.283 174.700 -0.039 0.000 1.160 437 T CA 0.989 63.076 62.100 -0.022 0.000 1.075 437 T CB -1.171 67.683 68.868 -0.022 0.000 0.921 437 T HN 0.308 nan 8.240 nan 0.000 0.533 438 G N -0.316 108.449 108.800 -0.059 0.000 2.195 438 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.246 438 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.246 438 G C 0.649 175.451 174.900 -0.164 0.000 0.984 438 G CA -0.043 45.007 45.100 -0.084 0.000 0.633 438 G HN 0.993 nan 8.290 nan 0.000 0.525 439 G N -1.004 107.691 108.800 -0.175 0.000 3.411 439 G HA2 0.592 4.552 3.960 -0.000 0.000 0.186 439 G HA3 0.592 4.552 3.960 -0.000 0.000 0.186 439 G C -0.078 174.471 174.900 -0.585 0.000 1.766 439 G CA 0.248 45.193 45.100 -0.257 0.000 0.971 439 G HN 0.567 nan 8.290 nan 0.000 0.590 440 H N -0.546 118.535 119.070 0.019 0.000 3.017 440 H HA 0.338 4.894 4.556 -0.000 0.000 0.346 440 H C -2.489 172.846 175.328 0.012 0.000 1.286 440 H CA -1.011 55.051 56.048 0.024 0.000 1.120 440 H CB 1.950 31.725 29.762 0.021 0.000 1.860 440 H HN 0.251 nan 8.280 nan 0.000 0.542 441 P HA 0.101 nan 4.420 nan 0.000 0.272 441 P C -0.508 176.794 177.300 0.004 0.000 1.223 441 P CA -0.236 62.905 63.100 0.068 0.000 0.784 441 P CB 1.182 32.945 31.700 0.105 0.000 0.923 442 V N 2.906 122.786 119.914 -0.058 0.000 2.531 442 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 442 V C 0.261 176.226 176.094 -0.216 0.000 1.034 442 V CA -0.755 61.475 62.300 -0.116 0.000 0.865 442 V CB 2.162 33.952 31.823 -0.056 0.000 0.995 442 V HN 0.280 nan 8.190 nan 0.000 0.424 443 V N 4.439 124.155 119.914 -0.329 0.000 2.513 443 V HA 0.612 4.732 4.120 -0.000 0.000 0.299 443 V C -0.319 175.624 176.094 -0.251 0.000 1.035 443 V CA -0.384 61.671 62.300 -0.409 0.000 0.889 443 V CB 1.736 33.112 31.823 -0.745 0.000 0.988 443 V HN 0.969 nan 8.190 nan 0.000 0.440 444 Q N 3.247 122.914 119.800 -0.222 0.000 2.315 444 Q HA 0.552 4.892 4.340 -0.000 0.000 0.273 444 Q C -1.937 173.940 176.000 -0.206 0.000 1.053 444 Q CA -0.628 55.080 55.803 -0.158 0.000 0.817 444 Q CB 2.560 31.255 28.738 -0.072 0.000 1.326 444 Q HN 0.754 nan 8.270 nan 0.000 0.423 445 L N 4.977 126.134 121.223 -0.109 0.000 2.272 445 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 445 L C 0.127 177.038 176.870 0.070 0.000 1.032 445 L CA -0.118 54.669 54.840 -0.090 0.000 0.810 445 L CB 0.780 42.765 42.059 -0.124 0.000 1.205 445 L HN 0.954 nan 8.230 nan 0.000 0.422 446 H N 3.040 122.110 119.070 -0.001 0.000 2.300 446 H HA 0.009 4.565 4.556 -0.000 0.000 0.312 446 H C 1.681 177.030 175.328 0.035 0.000 1.057 446 H CA 0.671 56.733 56.048 0.022 0.000 1.380 446 H CB 0.288 30.071 29.762 0.036 0.000 1.424 446 H HN 0.867 nan 8.280 nan 0.000 0.534 447 G N 0.145 109.076 108.800 0.219 0.000 2.564 447 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 447 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 447 G C 0.129 175.012 174.900 -0.028 0.000 1.124 447 G CA 0.123 45.341 45.100 0.197 0.000 0.764 447 G HN 0.252 nan 8.290 nan 0.000 0.550 448 Y N 1.004 121.121 120.300 -0.305 0.000 2.496 448 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 448 Y C 1.277 177.095 175.900 -0.138 0.000 1.080 448 Y CA -0.360 57.539 58.100 -0.334 0.000 1.355 448 Y CB 0.854 39.142 38.460 -0.286 0.000 1.193 448 Y HN -0.051 nan 8.280 nan 0.000 0.523 449 M N 1.702 121.008 119.600 -0.490 0.000 2.638 449 M HA 0.092 4.572 4.480 -0.000 0.000 0.256 449 M C 0.493 176.505 176.300 -0.480 0.000 1.282 449 M CA 0.315 55.409 55.300 -0.343 0.000 1.155 449 M CB -0.322 32.169 32.600 -0.181 0.000 1.345 449 M HN 0.513 nan 8.290 nan 0.000 0.523 450 E N 2.087 121.787 120.200 -0.834 0.000 2.461 450 E HA -0.078 4.272 4.350 -0.000 0.000 0.263 450 E C 0.279 176.656 176.600 -0.372 0.000 1.143 450 E CA 0.366 56.412 56.400 -0.589 0.000 0.994 450 E CB 0.445 29.790 29.700 -0.591 0.000 0.973 450 E HN 0.104 nan 8.360 nan 0.000 0.457 451 N N 1.938 120.558 118.700 -0.133 0.000 3.040 451 N HA 0.044 4.784 4.740 -0.000 0.000 0.305 451 N C -1.055 174.488 175.510 0.056 0.000 1.611 451 N CA 0.034 53.073 53.050 -0.018 0.000 1.049 451 N CB 0.049 38.524 38.487 -0.020 0.000 1.342 451 N HN 0.254 nan 8.380 nan 0.000 0.497 452 K N 1.320 121.818 120.400 0.163 0.000 2.513 452 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 452 K C -2.927 173.794 176.600 0.202 0.000 0.939 452 K CA -1.646 54.744 56.287 0.171 0.000 0.793 452 K CB 2.532 35.139 32.500 0.179 0.000 1.241 452 K HN 0.066 nan 8.250 nan 0.000 0.431 453 P HA 0.165 nan 4.420 nan 0.000 0.286 453 P C -0.736 176.555 177.300 -0.016 0.000 1.269 453 P CA -0.607 62.514 63.100 0.035 0.000 0.787 453 P CB 0.839 32.556 31.700 0.028 0.000 0.920 454 L N 2.561 123.724 121.223 -0.100 0.000 2.416 454 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 454 L C 1.283 178.117 176.870 -0.060 0.000 1.065 454 L CA -0.428 54.345 54.840 -0.112 0.000 0.798 454 L CB 0.448 42.361 42.059 -0.242 0.000 1.267 454 L HN 0.486 nan 8.230 nan 0.000 0.467 455 G N 0.975 109.759 108.800 -0.026 0.000 2.522 455 G HA2 0.462 4.422 3.960 -0.000 0.000 0.318 455 G HA3 0.462 4.422 3.960 -0.000 0.000 0.318 455 G C -0.947 173.952 174.900 -0.001 0.000 1.192 455 G CA -0.300 44.801 45.100 0.001 0.000 0.988 455 G HN 0.385 nan 8.290 nan 0.000 0.480 456 L N 2.162 123.381 121.223 -0.007 0.000 2.410 456 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 456 L C 0.313 177.228 176.870 0.075 0.000 1.144 456 L CA 0.093 54.940 54.840 0.011 0.000 0.863 456 L CB 0.647 42.701 42.059 -0.009 0.000 1.140 456 L HN 0.495 nan 8.230 nan 0.000 0.463 457 Q N 6.035 125.894 119.800 0.098 0.000 2.245 457 Q HA 0.569 4.909 4.340 -0.000 0.000 0.256 457 Q C -1.132 174.984 176.000 0.193 0.000 0.942 457 Q CA -0.537 55.354 55.803 0.147 0.000 0.896 457 Q CB 2.435 31.265 28.738 0.154 0.000 1.272 457 Q HN 0.619 nan 8.270 nan 0.000 0.442 458 I N 3.348 124.022 120.570 0.173 0.000 2.466 458 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 458 I C -0.820 175.349 176.117 0.086 0.000 1.026 458 I CA -0.885 60.442 61.300 0.045 0.000 1.078 458 I CB 1.050 39.114 38.000 0.108 0.000 1.249 458 I HN 0.557 nan 8.210 nan 0.000 0.429 459 F N 5.596 125.468 119.950 -0.130 0.000 2.645 459 F HA 0.663 5.190 4.527 -0.000 0.000 0.310 459 F C -1.574 174.152 175.800 -0.122 0.000 1.102 459 F CA -1.194 56.758 58.000 -0.081 0.000 0.952 459 F CB 1.067 40.048 39.000 -0.031 0.000 1.326 459 F HN 0.015 nan 8.300 nan 0.000 0.456 460 I N 2.539 123.186 120.570 0.128 0.000 2.325 460 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 460 I C 0.571 176.803 176.117 0.192 0.000 1.019 460 I CA -0.112 61.197 61.300 0.015 0.000 1.302 460 I CB 0.435 38.465 38.000 0.049 0.000 1.401 460 I HN 0.923 nan 8.210 nan 0.000 0.485 461 G N 4.177 112.997 108.800 0.034 0.000 2.788 461 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 461 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 461 G C -0.349 174.643 174.900 0.155 0.000 1.305 461 G CA -0.440 44.763 45.100 0.171 0.000 1.005 461 G HN 0.569 nan 8.290 nan 0.000 0.496 462 T N -2.439 112.188 114.554 0.123 0.000 2.898 462 T HA 0.507 4.857 4.350 -0.000 0.000 0.301 462 T C 1.075 175.803 174.700 0.047 0.000 1.049 462 T CA 0.550 62.695 62.100 0.075 0.000 1.095 462 T CB 1.632 70.482 68.868 -0.030 0.000 0.976 462 T HN 1.003 nan 8.240 nan 0.000 0.539 463 A N 2.345 125.196 122.820 0.052 0.000 1.970 463 A HA 0.276 4.596 4.320 -0.000 0.000 0.204 463 A C 1.150 178.741 177.584 0.011 0.000 1.325 463 A CA 0.018 52.064 52.037 0.015 0.000 0.767 463 A CB -0.101 18.901 19.000 0.004 0.000 0.949 463 A HN 0.844 nan 8.150 nan 0.000 0.481 464 D N 0.160 120.573 120.400 0.021 0.000 2.376 464 D HA 0.282 4.922 4.640 -0.000 0.000 0.281 464 D C 0.529 176.835 176.300 0.009 0.000 1.215 464 D CA 0.485 54.494 54.000 0.015 0.000 1.062 464 D CB -0.268 40.547 40.800 0.024 0.000 1.124 464 D HN 0.619 nan 8.370 nan 0.000 0.550 465 E N -0.561 119.645 120.200 0.009 0.000 3.900 465 E HA -0.349 4.001 4.350 -0.000 0.000 0.233 465 E C -0.241 176.362 176.600 0.005 0.000 1.517 465 E CA 0.541 56.945 56.400 0.006 0.000 2.421 465 E CB -0.287 29.413 29.700 0.001 0.000 2.116 465 E HN 0.294 nan 8.360 nan 0.000 0.445 466 R N 0.301 120.804 120.500 0.004 0.000 3.124 466 R HA 0.470 4.810 4.340 -0.000 0.000 0.212 466 R C -1.506 174.798 176.300 0.007 0.000 1.677 466 R CA 0.187 56.291 56.100 0.006 0.000 1.186 466 R CB 0.005 30.308 30.300 0.005 0.000 1.571 466 R HN 0.572 nan 8.270 nan 0.000 0.583 467 I N 3.424 124.001 120.570 0.011 0.000 2.746 467 I HA 0.065 4.235 4.170 -0.000 0.000 0.308 467 I C -0.345 175.789 176.117 0.028 0.000 1.626 467 I CA -0.839 60.471 61.300 0.016 0.000 0.770 467 I CB 1.079 39.086 38.000 0.013 0.000 1.980 467 I HN 0.218 nan 8.210 nan 0.000 0.563 468 L N 4.592 125.834 121.223 0.032 0.000 3.176 468 L HA -0.156 4.184 4.340 -0.000 0.000 0.334 468 L C 0.230 177.159 176.870 0.098 0.000 1.074 468 L CA 1.899 56.771 54.840 0.052 0.000 0.865 468 L CB -0.781 41.304 42.059 0.043 0.000 1.320 468 L HN 0.708 nan 8.230 nan 0.000 0.553 469 K N 4.960 125.427 120.400 0.113 0.000 2.533 469 K HA 0.706 5.026 4.320 -0.000 0.000 0.272 469 K C -2.903 173.813 176.600 0.194 0.000 0.985 469 K CA -2.075 54.297 56.287 0.141 0.000 0.876 469 K CB 1.212 33.747 32.500 0.057 0.000 1.452 469 K HN 0.102 nan 8.250 nan 0.000 0.439 470 P HA -0.127 nan 4.420 nan 0.000 0.261 470 P C -1.021 176.366 177.300 0.145 0.000 1.173 470 P CA 0.290 63.502 63.100 0.186 0.000 0.760 470 P CB 0.185 31.862 31.700 -0.038 0.000 0.783 471 H N 3.175 122.316 119.070 0.119 0.000 2.722 471 H HA 0.228 4.784 4.556 -0.000 0.000 0.328 471 H C 1.094 176.408 175.328 -0.023 0.000 1.067 471 H CA 0.005 56.110 56.048 0.094 0.000 1.447 471 H CB 1.073 30.956 29.762 0.202 0.000 1.469 471 H HN 0.437 nan 8.280 nan 0.000 0.544 472 A N 4.670 127.475 122.820 -0.026 0.000 2.119 472 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 472 A C 0.924 178.223 177.584 -0.474 0.000 1.152 472 A CA 0.530 52.337 52.037 -0.383 0.000 0.708 472 A CB -0.223 18.316 19.000 -0.769 0.000 0.805 472 A HN 0.536 nan 8.150 nan 0.000 0.460 473 F N -2.416 117.724 119.950 0.317 0.000 2.639 473 F HA 0.413 4.940 4.527 -0.000 0.000 0.302 473 F C -0.450 175.009 175.800 -0.569 0.000 1.097 473 F CA -0.518 57.409 58.000 -0.123 0.000 1.294 473 F CB -0.043 38.876 39.000 -0.134 0.000 1.027 473 F HN 0.079 nan 8.300 nan 0.000 0.550 474 Y N -0.052 120.230 120.300 -0.030 0.000 2.534 474 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 474 Y C -0.437 175.438 175.900 -0.043 0.000 1.031 474 Y CA -1.358 56.672 58.100 -0.117 0.000 1.022 474 Y CB 1.776 40.080 38.460 -0.259 0.000 1.292 474 Y HN -0.209 nan 8.280 nan 0.000 0.459 475 Q N 1.922 121.794 119.800 0.120 0.000 2.331 475 Q HA 0.468 4.808 4.340 -0.000 0.000 0.272 475 Q C -0.761 175.298 176.000 0.099 0.000 1.062 475 Q CA -0.978 54.880 55.803 0.091 0.000 0.806 475 Q CB 3.057 31.823 28.738 0.046 0.000 1.312 475 Q HN 0.689 nan 8.270 nan 0.000 0.431 476 V N -0.117 119.856 119.914 0.098 0.000 2.999 476 V HA 0.219 4.339 4.120 -0.000 0.000 0.307 476 V C -0.133 176.046 176.094 0.141 0.000 1.084 476 V CA 0.042 62.401 62.300 0.099 0.000 1.155 476 V CB 0.790 32.663 31.823 0.084 0.000 0.975 476 V HN 0.765 nan 8.190 nan 0.000 0.490 477 H N 4.442 123.563 119.070 0.086 0.000 2.547 477 H HA 0.536 5.092 4.556 -0.000 0.000 0.342 477 H C -0.495 174.901 175.328 0.113 0.000 1.048 477 H CA -1.011 55.115 56.048 0.129 0.000 1.204 477 H CB 1.552 31.452 29.762 0.229 0.000 1.493 477 H HN 0.912 nan 8.280 nan 0.000 0.511 478 R N 4.466 124.920 120.500 -0.077 0.000 2.351 478 R HA 0.167 4.507 4.340 -0.000 0.000 0.321 478 R C 0.076 176.350 176.300 -0.044 0.000 1.182 478 R CA -0.720 55.389 56.100 0.014 0.000 1.011 478 R CB -1.883 28.535 30.300 0.197 0.000 1.048 478 R HN 0.427 nan 8.270 nan 0.000 0.490 479 I N -0.877 119.707 120.570 0.023 0.000 2.556 479 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 479 I C 0.216 176.213 176.117 -0.200 0.000 1.114 479 I CA -0.188 61.117 61.300 0.009 0.000 1.418 479 I CB 0.986 39.001 38.000 0.024 0.000 1.394 479 I HN 0.610 nan 8.210 nan 0.000 0.552 480 T N 2.648 117.110 114.554 -0.153 0.000 3.855 480 T HA 0.443 4.793 4.350 -0.000 0.000 0.306 480 T C 0.706 175.336 174.700 -0.116 0.000 1.575 480 T CA -0.394 61.584 62.100 -0.203 0.000 1.214 480 T CB -0.782 68.020 68.868 -0.111 0.000 1.262 480 T HN 0.998 nan 8.240 nan 0.000 0.883 481 G N 1.945 110.671 108.800 -0.123 0.000 2.734 481 G HA2 0.096 4.056 3.960 -0.000 0.000 0.287 481 G HA3 0.096 4.056 3.960 -0.000 0.000 0.287 481 G C 0.936 175.803 174.900 -0.055 0.000 0.728 481 G CA -0.702 44.355 45.100 -0.072 0.000 1.999 481 G HN 0.649 nan 8.290 nan 0.000 0.535 482 K N 0.663 121.040 120.400 -0.039 0.000 2.242 482 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 482 K C 1.764 178.354 176.600 -0.016 0.000 1.045 482 K CA 2.046 58.319 56.287 -0.023 0.000 0.930 482 K CB 0.144 32.637 32.500 -0.012 0.000 0.726 482 K HN 0.529 nan 8.250 nan 0.000 0.462 483 T N -1.628 112.916 114.554 -0.017 0.000 3.467 483 T HA 0.012 4.362 4.350 -0.000 0.000 0.258 483 T C 1.655 176.348 174.700 -0.011 0.000 0.999 483 T CA 0.070 62.164 62.100 -0.009 0.000 1.148 483 T CB -0.210 68.657 68.868 -0.002 0.000 1.186 483 T HN -0.166 nan 8.240 nan 0.000 0.401 484 V N 2.368 122.277 119.914 -0.008 0.000 2.439 484 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 484 V C 1.607 177.683 176.094 -0.029 0.000 1.074 484 V CA 1.591 63.889 62.300 -0.002 0.000 1.076 484 V CB -1.079 30.751 31.823 0.012 0.000 0.664 484 V HN 0.495 nan 8.190 nan 0.000 0.461 485 T N 0.057 114.581 114.554 -0.049 0.000 2.867 485 T HA 0.068 4.418 4.350 -0.000 0.000 0.297 485 T C 1.118 175.787 174.700 -0.053 0.000 0.989 485 T CA 0.761 62.817 62.100 -0.074 0.000 1.159 485 T CB 0.747 69.562 68.868 -0.089 0.000 0.928 485 T HN 0.503 nan 8.240 nan 0.000 0.538 486 T N 3.753 118.270 114.554 -0.063 0.000 3.023 486 T HA 0.175 4.525 4.350 -0.000 0.000 0.253 486 T C 0.389 175.075 174.700 -0.025 0.000 1.038 486 T CA 0.075 62.154 62.100 -0.035 0.000 0.962 486 T CB 0.453 69.301 68.868 -0.032 0.000 1.018 486 T HN 0.594 nan 8.240 nan 0.000 0.521 487 T N 1.672 116.207 114.554 -0.030 0.000 2.876 487 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 487 T C -0.045 174.676 174.700 0.034 0.000 1.014 487 T CA -0.626 61.474 62.100 -0.001 0.000 0.986 487 T CB 1.967 70.832 68.868 -0.005 0.000 1.021 487 T HN -0.050 nan 8.240 nan 0.000 0.458 488 S N 1.658 117.399 115.700 0.070 0.000 2.608 488 S HA 0.588 5.058 4.470 -0.000 0.000 0.261 488 S C -0.682 174.059 174.600 0.235 0.000 1.314 488 S CA -0.580 57.706 58.200 0.144 0.000 0.992 488 S CB 0.125 63.388 63.200 0.104 0.000 0.935 488 S HN 0.746 nan 8.310 nan 0.000 0.564 489 Y N -1.018 119.284 120.300 0.005 0.000 2.689 489 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 489 Y C -0.963 174.942 175.900 0.008 0.000 1.190 489 Y CA -1.596 56.510 58.100 0.009 0.000 1.063 489 Y CB 0.922 39.387 38.460 0.009 0.000 1.294 489 Y HN 0.697 nan 8.280 nan 0.000 0.466 490 E N 1.271 121.276 120.200 -0.325 0.000 2.375 490 E HA 0.393 4.743 4.350 -0.000 0.000 0.280 490 E C -2.116 174.336 176.600 -0.247 0.000 0.972 490 E CA -0.944 55.213 56.400 -0.404 0.000 0.782 490 E CB 2.446 32.041 29.700 -0.174 0.000 1.229 490 E HN 0.718 nan 8.360 nan 0.000 0.439 491 K N 4.166 124.425 120.400 -0.235 0.000 2.394 491 K HA 0.492 4.812 4.320 -0.000 0.000 0.260 491 K C -0.602 175.953 176.600 -0.075 0.000 0.967 491 K CA -0.339 55.885 56.287 -0.105 0.000 0.855 491 K CB 0.899 33.346 32.500 -0.089 0.000 1.101 491 K HN 0.389 nan 8.250 nan 0.000 0.433 492 I N 2.239 122.783 120.570 -0.044 0.000 3.786 492 I HA 0.524 4.694 4.170 -0.000 0.000 0.267 492 I C 0.136 176.224 176.117 -0.050 0.000 1.209 492 I CA -1.142 60.129 61.300 -0.048 0.000 1.157 492 I CB 1.428 39.405 38.000 -0.038 0.000 1.399 492 I HN 0.352 nan 8.210 nan 0.000 0.502 493 V N -2.966 116.906 119.914 -0.069 0.000 3.189 493 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 493 V C -0.125 175.895 176.094 -0.124 0.000 1.452 493 V CA -0.161 62.089 62.300 -0.083 0.000 1.006 493 V CB 0.892 32.670 31.823 -0.075 0.000 1.083 493 V HN 1.109 nan 8.190 nan 0.000 0.481 494 G N 0.721 109.443 108.800 -0.130 0.000 2.263 494 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.207 494 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.207 494 G C 0.238 175.049 174.900 -0.149 0.000 1.072 494 G CA 0.726 45.724 45.100 -0.170 0.000 0.800 494 G HN 1.824 nan 8.290 nan 0.000 0.491 495 N N -1.601 117.033 118.700 -0.111 0.000 2.921 495 N HA -0.252 4.488 4.740 -0.000 0.000 0.205 495 N C 0.476 175.934 175.510 -0.085 0.000 0.945 495 N CA 2.346 55.340 53.050 -0.093 0.000 1.048 495 N CB -1.166 37.263 38.487 -0.098 0.000 0.981 495 N HN 1.425 nan 8.380 nan 0.000 0.590 496 T N -0.635 113.859 114.554 -0.100 0.000 2.848 496 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 496 T C -0.503 174.162 174.700 -0.059 0.000 0.995 496 T CA -0.841 61.214 62.100 -0.075 0.000 0.970 496 T CB 2.318 71.126 68.868 -0.100 0.000 0.976 496 T HN 0.139 nan 8.240 nan 0.000 0.441 497 K N 2.062 122.454 120.400 -0.014 0.000 2.350 497 K HA 0.520 4.840 4.320 -0.000 0.000 0.279 497 K C -0.652 175.974 176.600 0.045 0.000 1.027 497 K CA -0.611 55.678 56.287 0.004 0.000 0.969 497 K CB 1.030 33.539 32.500 0.015 0.000 0.954 497 K HN 0.462 nan 8.250 nan 0.000 0.474 498 V N 4.511 124.449 119.914 0.039 0.000 2.656 498 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 498 V C -0.247 175.897 176.094 0.083 0.000 1.051 498 V CA -0.973 61.383 62.300 0.094 0.000 0.893 498 V CB 1.721 33.592 31.823 0.080 0.000 0.999 498 V HN 0.626 nan 8.190 nan 0.000 0.426 499 L N 3.415 124.707 121.223 0.115 0.000 2.307 499 L HA 0.591 4.931 4.340 -0.000 0.000 0.282 499 L C 0.025 176.961 176.870 0.110 0.000 1.051 499 L CA -0.196 54.711 54.840 0.112 0.000 0.804 499 L CB 1.687 43.830 42.059 0.139 0.000 1.197 499 L HN 0.755 nan 8.230 nan 0.000 0.431 500 E N 4.297 124.545 120.200 0.080 0.000 2.182 500 E HA 0.407 4.757 4.350 -0.000 0.000 0.258 500 E C -1.240 175.400 176.600 0.067 0.000 0.879 500 E CA -0.780 55.663 56.400 0.071 0.000 0.754 500 E CB 1.391 31.117 29.700 0.044 0.000 1.162 500 E HN 0.459 nan 8.360 nan 0.000 0.419 501 I N 1.962 122.576 120.570 0.073 0.000 2.648 501 I HA 0.647 4.817 4.170 -0.000 0.000 0.304 501 I C -2.602 173.532 176.117 0.029 0.000 1.009 501 I CA -2.864 58.473 61.300 0.061 0.000 1.114 501 I CB 1.329 39.366 38.000 0.062 0.000 1.293 501 I HN 0.228 nan 8.210 nan 0.000 0.449 502 P HA 0.275 nan 4.420 nan 0.000 0.285 502 P C -1.093 176.198 177.300 -0.015 0.000 1.259 502 P CA -0.216 62.885 63.100 0.003 0.000 0.794 502 P CB 1.527 33.233 31.700 0.010 0.000 0.940 503 L N 3.558 124.761 121.223 -0.034 0.000 2.283 503 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 503 L C 0.458 177.307 176.870 -0.034 0.000 1.033 503 L CA -0.285 54.523 54.840 -0.052 0.000 0.848 503 L CB 0.572 42.572 42.059 -0.098 0.000 1.226 503 L HN 0.338 nan 8.230 nan 0.000 0.429 504 E N 5.278 125.474 120.200 -0.008 0.000 2.191 504 E HA 0.260 4.610 4.350 -0.000 0.000 0.274 504 E C -1.684 174.937 176.600 0.035 0.000 0.948 504 E CA -1.823 54.587 56.400 0.018 0.000 0.802 504 E CB 1.642 31.353 29.700 0.017 0.000 1.137 504 E HN 0.332 nan 8.360 nan 0.000 0.397 505 P HA -0.159 nan 4.420 nan 0.000 0.222 505 P C 0.491 177.812 177.300 0.036 0.000 1.147 505 P CA 0.997 64.139 63.100 0.070 0.000 0.790 505 P CB 0.367 32.117 31.700 0.084 0.000 0.780 506 K N 0.847 121.264 120.400 0.028 0.000 2.113 506 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 506 K C 1.238 177.846 176.600 0.014 0.000 1.047 506 K CA 1.536 57.833 56.287 0.017 0.000 0.928 506 K CB -1.087 31.422 32.500 0.015 0.000 0.716 506 K HN 0.268 nan 8.250 nan 0.000 0.446 507 N N 0.150 118.859 118.700 0.014 0.000 2.251 507 N HA 0.093 4.833 4.740 -0.000 0.000 0.217 507 N C -0.932 174.587 175.510 0.015 0.000 1.124 507 N CA -0.039 53.017 53.050 0.010 0.000 0.843 507 N CB 0.211 38.700 38.487 0.004 0.000 1.024 507 N HN 0.233 nan 8.380 nan 0.000 0.501 508 N N 1.048 119.762 118.700 0.023 0.000 2.783 508 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 508 N C -0.656 174.882 175.510 0.047 0.000 1.089 508 N CA -0.040 53.029 53.050 0.032 0.000 0.690 508 N CB -0.433 38.066 38.487 0.021 0.000 0.991 508 N HN 0.055 nan 8.380 nan 0.000 0.552 509 M N -1.375 118.252 119.600 0.045 0.000 2.253 509 M HA -0.242 4.238 4.480 -0.000 0.000 0.199 509 M C 0.156 176.454 176.300 -0.004 0.000 0.342 509 M CA 1.480 56.794 55.300 0.023 0.000 0.417 509 M CB -2.063 30.566 32.600 0.049 0.000 1.338 509 M HN 0.416 nan 8.290 nan 0.000 0.920 510 R N -0.186 120.310 120.500 -0.007 0.000 2.664 510 R HA 0.826 5.166 4.340 -0.000 0.000 0.286 510 R C -0.582 175.690 176.300 -0.046 0.000 0.967 510 R CA 0.064 56.149 56.100 -0.026 0.000 0.933 510 R CB 1.711 32.010 30.300 -0.003 0.000 1.146 510 R HN 0.359 nan 8.270 nan 0.000 0.468 511 A N 1.982 124.754 122.820 -0.080 0.000 2.398 511 A HA 0.452 4.772 4.320 -0.000 0.000 0.301 511 A C -1.094 176.437 177.584 -0.089 0.000 1.041 511 A CA -0.651 51.337 52.037 -0.082 0.000 0.711 511 A CB 1.887 20.824 19.000 -0.105 0.000 1.240 511 A HN 0.638 nan 8.150 nan 0.000 0.420 512 T N 3.661 118.183 114.554 -0.053 0.000 2.744 512 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 512 T C 0.128 174.799 174.700 -0.048 0.000 0.957 512 T CA -0.110 61.969 62.100 -0.035 0.000 1.002 512 T CB 0.226 69.088 68.868 -0.010 0.000 0.919 512 T HN 0.404 nan 8.240 nan 0.000 0.468 513 I N 5.126 125.677 120.570 -0.033 0.000 2.268 513 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 513 I C 0.373 176.454 176.117 -0.059 0.000 1.125 513 I CA -0.600 60.693 61.300 -0.011 0.000 1.236 513 I CB -0.153 37.883 38.000 0.059 0.000 1.469 513 I HN 0.698 nan 8.210 nan 0.000 0.512 514 D N 2.431 122.706 120.400 -0.209 0.000 2.599 514 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 514 D C 0.949 177.111 176.300 -0.230 0.000 1.313 514 D CA -0.260 53.449 54.000 -0.485 0.000 0.815 514 D CB -0.366 39.787 40.800 -1.077 0.000 1.077 514 D HN 0.463 nan 8.370 nan 0.000 0.492 515 C N -1.476 117.769 119.300 -0.093 0.000 3.255 515 C HA 0.860 5.320 4.460 -0.000 0.000 0.282 515 C C 0.679 175.681 174.990 0.020 0.000 1.441 515 C CA -0.520 58.466 59.018 -0.052 0.000 1.785 515 C CB -0.900 26.812 27.740 -0.045 0.000 2.583 515 C HN 0.350 nan 8.230 nan 0.000 0.615 516 A N 1.009 123.854 122.820 0.043 0.000 2.273 516 A HA 0.783 5.103 4.320 -0.000 0.000 0.315 516 A C 0.424 178.050 177.584 0.071 0.000 1.256 516 A CA 0.496 52.578 52.037 0.075 0.000 0.851 516 A CB 0.260 19.303 19.000 0.071 0.000 1.172 516 A HN 0.801 nan 8.150 nan 0.000 0.508 517 G N 0.537 109.429 108.800 0.154 0.000 2.753 517 G HA2 0.661 4.621 3.960 -0.000 0.000 0.285 517 G HA3 0.661 4.621 3.960 -0.000 0.000 0.285 517 G C -0.659 174.328 174.900 0.146 0.000 1.344 517 G CA -0.683 44.529 45.100 0.187 0.000 1.050 517 G HN 0.660 nan 8.290 nan 0.000 0.532 518 I N 0.795 121.471 120.570 0.177 0.000 2.540 518 I HA 0.191 4.361 4.170 -0.000 0.000 0.280 518 I C -0.894 175.159 176.117 -0.106 0.000 1.083 518 I CA -0.452 60.887 61.300 0.065 0.000 1.080 518 I CB 1.726 39.730 38.000 0.008 0.000 1.205 518 I HN 0.256 nan 8.210 nan 0.000 0.459 519 L N 6.635 127.761 121.223 -0.161 0.000 2.439 519 L HA 0.419 4.759 4.340 -0.000 0.000 0.261 519 L C -0.111 176.600 176.870 -0.265 0.000 1.153 519 L CA 0.261 54.847 54.840 -0.425 0.000 0.808 519 L CB 0.847 42.838 42.059 -0.113 0.000 1.126 519 L HN 0.571 nan 8.230 nan 0.000 0.460 520 K N 4.322 124.440 120.400 -0.470 0.000 2.535 520 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 520 K C -1.331 174.964 176.600 -0.508 0.000 0.953 520 K CA -0.495 55.406 56.287 -0.642 0.000 0.863 520 K CB 0.741 32.706 32.500 -0.891 0.000 1.111 520 K HN 0.707 nan 8.250 nan 0.000 0.431 521 L N 3.083 124.117 121.223 -0.314 0.000 2.472 521 L HA 0.330 4.670 4.340 -0.000 0.000 0.260 521 L C 0.547 177.384 176.870 -0.055 0.000 1.209 521 L CA -0.562 54.210 54.840 -0.114 0.000 0.817 521 L CB 0.481 42.523 42.059 -0.029 0.000 1.106 521 L HN 0.567 nan 8.230 nan 0.000 0.479 522 R N 1.213 121.742 120.500 0.048 0.000 2.248 522 R HA 0.097 4.437 4.340 -0.000 0.000 0.328 522 R C 1.046 177.401 176.300 0.092 0.000 1.067 522 R CA 0.015 56.169 56.100 0.090 0.000 0.924 522 R CB 0.251 30.613 30.300 0.104 0.000 1.013 522 R HN 0.577 nan 8.270 nan 0.000 0.454 523 N N 2.100 120.812 118.700 0.019 0.000 2.161 523 N HA -0.401 4.339 4.740 -0.000 0.000 0.199 523 N C 1.607 177.164 175.510 0.077 0.000 0.990 523 N CA 1.972 54.990 53.050 -0.053 0.000 0.902 523 N CB -0.161 38.209 38.487 -0.195 0.000 1.074 523 N HN 0.651 nan 8.380 nan 0.000 0.556 524 A N 1.669 124.515 122.820 0.044 0.000 1.849 524 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 524 A C 1.731 179.362 177.584 0.078 0.000 1.202 524 A CA 2.084 54.153 52.037 0.053 0.000 0.629 524 A CB -0.780 18.239 19.000 0.032 0.000 0.834 524 A HN 0.253 nan 8.150 nan 0.000 0.447 525 D N -0.223 120.221 120.400 0.073 0.000 2.220 525 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 525 D C 1.762 178.109 176.300 0.079 0.000 1.001 525 D CA 1.394 55.434 54.000 0.067 0.000 0.875 525 D CB -0.248 40.588 40.800 0.061 0.000 0.921 525 D HN 0.388 nan 8.370 nan 0.000 0.454 526 I N 0.814 121.467 120.570 0.139 0.000 2.368 526 I HA -0.101 4.069 4.170 -0.000 0.000 0.238 526 I C 2.138 178.330 176.117 0.124 0.000 1.076 526 I CA 0.684 62.063 61.300 0.132 0.000 1.397 526 I CB -1.163 36.971 38.000 0.223 0.000 1.141 526 I HN -0.006 nan 8.210 nan 0.000 0.430 527 E N 0.929 121.255 120.200 0.211 0.000 2.333 527 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 527 E C 1.950 178.597 176.600 0.080 0.000 1.010 527 E CA 0.516 57.007 56.400 0.152 0.000 0.841 527 E CB -0.041 29.753 29.700 0.156 0.000 0.757 527 E HN 0.265 nan 8.360 nan 0.000 0.508 528 L N 1.536 122.800 121.223 0.067 0.000 2.554 528 L HA 0.018 4.358 4.340 -0.000 0.000 0.226 528 L C 0.665 177.551 176.870 0.026 0.000 1.137 528 L CA 0.696 55.560 54.840 0.041 0.000 0.863 528 L CB -0.302 41.780 42.059 0.038 0.000 0.985 528 L HN 0.044 nan 8.230 nan 0.000 0.451 529 R N 0.696 121.209 120.500 0.022 0.000 2.312 529 R HA 0.245 4.585 4.340 -0.000 0.000 0.311 529 R C -0.137 176.164 176.300 0.001 0.000 1.004 529 R CA -0.863 55.240 56.100 0.006 0.000 0.902 529 R CB 1.017 31.314 30.300 -0.006 0.000 1.073 529 R HN -0.194 nan 8.270 nan 0.000 0.457 530 K N 2.181 122.579 120.400 -0.002 0.000 2.440 530 K HA 0.022 4.342 4.320 -0.000 0.000 0.275 530 K C 0.732 177.326 176.600 -0.010 0.000 1.082 530 K CA 1.774 58.059 56.287 -0.004 0.000 1.135 530 K CB -0.098 32.399 32.500 -0.005 0.000 0.864 530 K HN 0.893 nan 8.250 nan 0.000 0.479 531 G N 3.412 112.207 108.800 -0.008 0.000 2.799 531 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.200 531 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.200 531 G C -0.519 174.373 174.900 -0.014 0.000 1.206 531 G CA -0.395 44.697 45.100 -0.014 0.000 0.827 531 G HN 0.578 nan 8.290 nan 0.000 0.511 532 E N 1.855 122.044 120.200 -0.018 0.000 2.415 532 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 532 E C 1.430 178.036 176.600 0.010 0.000 0.995 532 E CA 0.948 57.336 56.400 -0.020 0.000 0.915 532 E CB 1.298 30.973 29.700 -0.041 0.000 0.951 532 E HN 0.641 nan 8.360 nan 0.000 0.449 533 T N -1.036 113.527 114.554 0.014 0.000 2.975 533 T HA 0.080 4.430 4.350 -0.000 0.000 0.261 533 T C 0.511 175.245 174.700 0.058 0.000 0.984 533 T CA -0.425 61.694 62.100 0.032 0.000 0.911 533 T CB 0.438 69.317 68.868 0.019 0.000 1.127 533 T HN 0.180 nan 8.240 nan 0.000 0.514 534 D N 1.963 122.403 120.400 0.066 0.000 2.358 534 D HA 0.380 5.020 4.640 -0.000 0.000 0.244 534 D C 0.115 176.568 176.300 0.256 0.000 1.163 534 D CA -0.477 53.596 54.000 0.121 0.000 0.945 534 D CB 1.096 41.946 40.800 0.085 0.000 1.152 534 D HN 0.599 nan 8.370 nan 0.000 0.451 535 I N -2.057 118.671 120.570 0.262 0.000 2.646 535 I HA 0.556 4.726 4.170 -0.000 0.000 0.299 535 I C 1.016 177.119 176.117 -0.023 0.000 1.036 535 I CA -0.950 60.462 61.300 0.186 0.000 1.074 535 I CB 2.088 40.118 38.000 0.051 0.000 1.258 535 I HN 0.333 nan 8.210 nan 0.000 0.430 536 G N 3.837 112.206 108.800 -0.719 0.000 2.395 536 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 536 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 536 G C 0.845 175.511 174.900 -0.391 0.000 1.177 536 G CA -0.194 44.196 45.100 -1.182 0.000 0.794 536 G HN 0.641 nan 8.290 nan 0.000 0.532 537 R N 0.916 121.261 120.500 -0.258 0.000 2.489 537 R HA -0.094 4.246 4.340 -0.000 0.000 0.287 537 R C 0.728 176.997 176.300 -0.052 0.000 0.902 537 R CA 0.890 56.920 56.100 -0.116 0.000 1.136 537 R CB -0.056 30.200 30.300 -0.075 0.000 0.872 537 R HN 0.425 nan 8.270 nan 0.000 0.421 538 K N 0.624 121.011 120.400 -0.022 0.000 3.445 538 K HA -0.314 4.006 4.320 -0.000 0.000 0.316 538 K C -0.085 176.540 176.600 0.043 0.000 1.278 538 K CA 1.814 58.108 56.287 0.013 0.000 0.976 538 K CB -0.678 31.828 32.500 0.011 0.000 1.238 538 K HN 0.600 nan 8.250 nan 0.000 0.430 539 N N 1.032 119.766 118.700 0.057 0.000 2.817 539 N HA 0.085 4.825 4.740 -0.000 0.000 0.234 539 N C -0.181 175.488 175.510 0.264 0.000 1.066 539 N CA 0.259 53.398 53.050 0.147 0.000 0.926 539 N CB 0.803 39.391 38.487 0.167 0.000 1.176 539 N HN 0.168 nan 8.380 nan 0.000 0.506 540 T N -0.634 114.044 114.554 0.208 0.000 3.339 540 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 540 T C 0.298 175.032 174.700 0.057 0.000 1.012 540 T CA -0.599 61.638 62.100 0.228 0.000 0.937 540 T CB -0.037 68.942 68.868 0.185 0.000 1.164 540 T HN 0.137 nan 8.240 nan 0.000 0.509 541 R N 0.568 121.117 120.500 0.082 0.000 2.486 541 R HA 0.826 5.166 4.340 -0.000 0.000 0.286 541 R C -0.911 175.366 176.300 -0.038 0.000 0.999 541 R CA -0.605 55.486 56.100 -0.015 0.000 0.993 541 R CB 2.025 32.334 30.300 0.015 0.000 1.084 541 R HN 0.163 nan 8.270 nan 0.000 0.487 542 V N 1.781 121.613 119.914 -0.137 0.000 3.206 542 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 542 V C -0.657 175.359 176.094 -0.130 0.000 1.257 542 V CA -0.924 61.283 62.300 -0.155 0.000 1.057 542 V CB 3.075 34.639 31.823 -0.432 0.000 1.075 542 V HN 0.675 nan 8.190 nan 0.000 0.443 543 R N 1.360 121.784 120.500 -0.128 0.000 2.564 543 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 543 R C -1.567 174.575 176.300 -0.265 0.000 1.031 543 R CA -0.777 55.228 56.100 -0.159 0.000 0.904 543 R CB 2.179 32.408 30.300 -0.118 0.000 1.199 543 R HN 0.531 nan 8.270 nan 0.000 0.443 544 L N 3.355 124.388 121.223 -0.317 0.000 2.367 544 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 544 L C -0.314 176.067 176.870 -0.815 0.000 1.129 544 L CA -0.419 54.089 54.840 -0.552 0.000 0.839 544 L CB 1.164 42.926 42.059 -0.494 0.000 1.133 544 L HN 0.263 nan 8.230 nan 0.000 0.453 545 V N 4.152 123.429 119.914 -1.063 0.000 2.417 545 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 545 V C -0.430 175.026 176.094 -1.063 0.000 1.024 545 V CA -0.517 61.134 62.300 -1.082 0.000 0.861 545 V CB 1.413 32.328 31.823 -1.513 0.000 0.985 545 V HN 0.343 nan 8.190 nan 0.000 0.436 546 F N 3.691 123.490 119.950 -0.252 0.000 2.469 546 F HA 0.766 5.293 4.527 -0.000 0.000 0.332 546 F C 0.441 176.188 175.800 -0.088 0.000 1.103 546 F CA -0.713 57.203 58.000 -0.139 0.000 0.979 546 F CB 1.758 40.691 39.000 -0.111 0.000 1.137 546 F HN 0.262 nan 8.300 nan 0.000 0.463 547 R N 1.268 121.844 120.500 0.126 0.000 2.725 547 R HA 0.841 5.181 4.340 -0.000 0.000 0.277 547 R C -1.690 174.548 176.300 -0.104 0.000 0.987 547 R CA -1.101 55.001 56.100 0.003 0.000 0.901 547 R CB 2.917 33.223 30.300 0.011 0.000 1.207 547 R HN 0.544 nan 8.270 nan 0.000 0.463 548 V N -0.989 118.806 119.914 -0.199 0.000 2.925 548 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 548 V C -0.941 174.992 176.094 -0.268 0.000 1.104 548 V CA -0.911 61.265 62.300 -0.207 0.000 0.954 548 V CB 2.320 34.066 31.823 -0.128 0.000 1.022 548 V HN 0.763 nan 8.190 nan 0.000 0.427 549 H N 4.359 123.443 119.070 0.024 0.000 2.725 549 H HA 0.530 5.086 4.556 -0.000 0.000 0.283 549 H C -0.477 174.858 175.328 0.013 0.000 1.110 549 H CA -0.546 55.526 56.048 0.039 0.000 1.289 549 H CB 1.398 31.201 29.762 0.068 0.000 1.400 549 H HN 0.661 nan 8.280 nan 0.000 0.493 550 I N 5.390 126.033 120.570 0.122 0.000 2.363 550 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 550 I C -2.145 174.066 176.117 0.157 0.000 1.075 550 I CA -1.598 59.755 61.300 0.089 0.000 1.333 550 I CB 0.726 38.802 38.000 0.127 0.000 1.415 550 I HN 0.132 nan 8.210 nan 0.000 0.502 551 P HA 0.224 nan 4.420 nan 0.000 0.287 551 P C -0.922 176.482 177.300 0.172 0.000 1.281 551 P CA -0.351 62.831 63.100 0.137 0.000 0.781 551 P CB 0.681 32.446 31.700 0.109 0.000 0.903 552 E N 1.062 121.352 120.200 0.150 0.000 2.191 552 E HA 0.118 4.468 4.350 -0.000 0.000 0.278 552 E C 0.911 177.569 176.600 0.097 0.000 0.972 552 E CA -0.357 56.132 56.400 0.148 0.000 0.804 552 E CB 0.982 30.766 29.700 0.139 0.000 1.110 552 E HN 0.393 nan 8.360 nan 0.000 0.394 553 S N 1.358 117.108 115.700 0.083 0.000 2.428 553 S HA -0.269 4.201 4.470 -0.000 0.000 0.240 553 S C 1.781 176.408 174.600 0.045 0.000 1.036 553 S CA 1.752 59.985 58.200 0.056 0.000 1.009 553 S CB -0.496 62.729 63.200 0.042 0.000 0.803 553 S HN 0.545 nan 8.310 nan 0.000 0.486 554 S N 0.677 116.405 115.700 0.047 0.000 2.547 554 S HA 0.358 4.828 4.470 -0.000 0.000 0.235 554 S C 1.746 176.366 174.600 0.033 0.000 0.980 554 S CA 0.644 58.864 58.200 0.035 0.000 0.941 554 S CB -0.748 62.470 63.200 0.031 0.000 0.763 554 S HN 1.439 nan 8.310 nan 0.000 0.532 555 G N 1.133 109.958 108.800 0.042 0.000 2.234 555 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 555 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 555 G C 0.283 175.206 174.900 0.040 0.000 0.997 555 G CA 0.036 45.158 45.100 0.037 0.000 0.623 555 G HN 0.622 nan 8.290 nan 0.000 0.514 556 R N 0.275 120.801 120.500 0.043 0.000 2.822 556 R HA 0.525 4.865 4.340 -0.000 0.000 0.277 556 R C -0.324 176.012 176.300 0.059 0.000 1.102 556 R CA -0.021 56.104 56.100 0.042 0.000 1.207 556 R CB 0.059 30.381 30.300 0.036 0.000 1.139 556 R HN 0.150 nan 8.270 nan 0.000 0.557 557 I N 2.871 123.474 120.570 0.055 0.000 2.468 557 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 557 I C -0.628 175.539 176.117 0.084 0.000 1.038 557 I CA -0.591 60.753 61.300 0.074 0.000 1.083 557 I CB 1.736 39.763 38.000 0.045 0.000 1.223 557 I HN 0.268 nan 8.210 nan 0.000 0.443 558 V N 5.356 125.344 119.914 0.123 0.000 2.383 558 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 558 V C 0.510 176.692 176.094 0.147 0.000 1.036 558 V CA -0.309 62.061 62.300 0.117 0.000 0.889 558 V CB 1.440 33.352 31.823 0.148 0.000 0.985 558 V HN 0.752 nan 8.190 nan 0.000 0.459 559 S N 6.668 122.438 115.700 0.118 0.000 2.520 559 S HA 0.635 5.105 4.470 -0.000 0.000 0.324 559 S C -0.276 174.347 174.600 0.038 0.000 1.069 559 S CA -0.484 57.794 58.200 0.131 0.000 1.121 559 S CB 0.534 63.861 63.200 0.212 0.000 0.971 559 S HN 0.501 nan 8.310 nan 0.000 0.463 560 L N 2.792 124.027 121.223 0.020 0.000 2.387 560 L HA 0.675 5.015 4.340 -0.000 0.000 0.266 560 L C 0.129 176.994 176.870 -0.008 0.000 1.059 560 L CA -0.641 54.206 54.840 0.012 0.000 0.801 560 L CB 0.991 43.069 42.059 0.031 0.000 1.223 560 L HN 0.555 nan 8.230 nan 0.000 0.456 561 Q N 0.484 120.288 119.800 0.007 0.000 2.527 561 Q HA 0.541 4.881 4.340 -0.000 0.000 0.280 561 Q C -1.656 174.358 176.000 0.023 0.000 0.977 561 Q CA -0.576 55.239 55.803 0.021 0.000 0.837 561 Q CB 2.792 31.549 28.738 0.032 0.000 1.454 561 Q HN 0.785 nan 8.270 nan 0.000 0.387 562 T N -1.081 113.495 114.554 0.036 0.000 2.821 562 T HA 0.916 5.266 4.350 -0.000 0.000 0.306 562 T C -1.509 173.195 174.700 0.006 0.000 1.313 562 T CA -0.239 61.884 62.100 0.038 0.000 1.012 562 T CB 1.638 70.550 68.868 0.073 0.000 1.298 562 T HN 0.818 nan 8.240 nan 0.000 0.502 563 A N 1.488 124.303 122.820 -0.007 0.000 2.414 563 A HA 0.842 5.162 4.320 -0.000 0.000 0.306 563 A C 0.392 177.967 177.584 -0.015 0.000 1.054 563 A CA -0.440 51.552 52.037 -0.074 0.000 0.724 563 A CB 1.402 20.346 19.000 -0.093 0.000 1.267 563 A HN 1.643 nan 8.150 nan 0.000 0.418 564 S N 2.393 118.072 115.700 -0.035 0.000 2.633 564 S HA 0.248 4.718 4.470 -0.000 0.000 0.257 564 S C 0.432 175.023 174.600 -0.015 0.000 1.265 564 S CA -0.550 57.662 58.200 0.020 0.000 0.980 564 S CB 0.029 63.236 63.200 0.013 0.000 1.017 564 S HN 0.712 nan 8.310 nan 0.000 0.577 565 N N 2.213 120.911 118.700 -0.003 0.000 2.294 565 N HA 0.376 5.116 4.740 -0.000 0.000 0.248 565 N C -2.458 173.031 175.510 -0.036 0.000 1.300 565 N CA -1.316 51.727 53.050 -0.012 0.000 0.925 565 N CB -0.625 37.862 38.487 0.001 0.000 1.188 565 N HN 0.515 nan 8.380 nan 0.000 0.512 566 P HA 0.236 nan 4.420 nan 0.000 0.275 566 P C -0.744 176.507 177.300 -0.082 0.000 1.228 566 P CA 0.037 63.102 63.100 -0.059 0.000 0.786 566 P CB 0.839 32.511 31.700 -0.048 0.000 0.927 567 I N 1.304 121.809 120.570 -0.109 0.000 2.439 567 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 567 I C 0.437 176.460 176.117 -0.157 0.000 1.021 567 I CA -1.148 60.077 61.300 -0.124 0.000 1.091 567 I CB 0.998 38.928 38.000 -0.115 0.000 1.242 567 I HN 0.368 nan 8.210 nan 0.000 0.439 568 E N 4.691 124.773 120.200 -0.197 0.000 2.360 568 E HA 0.169 4.519 4.350 -0.000 0.000 0.269 568 E C -0.614 175.944 176.600 -0.070 0.000 1.022 568 E CA 0.187 56.488 56.400 -0.166 0.000 0.887 568 E CB 0.709 30.232 29.700 -0.296 0.000 0.990 568 E HN 0.615 nan 8.360 nan 0.000 0.426 569 C N 4.790 124.063 119.300 -0.045 0.000 2.814 569 C HA 0.461 4.921 4.460 -0.000 0.000 0.242 569 C C -0.776 174.286 174.990 0.121 0.000 1.704 569 C CA -0.334 58.697 59.018 0.022 0.000 1.608 569 C CB -1.800 25.853 27.740 -0.145 0.000 2.939 569 C HN 0.620 nan 8.230 nan 0.000 0.512 570 S N -0.576 115.194 115.700 0.116 0.000 2.546 570 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 570 S C -0.911 173.758 174.600 0.115 0.000 1.121 570 S CA -0.558 57.719 58.200 0.129 0.000 0.887 570 S CB 1.304 64.573 63.200 0.116 0.000 1.094 570 S HN 0.569 nan 8.310 nan 0.000 0.474 577 L N -0.715 120.478 121.223 -0.050 0.000 2.439 577 L HA 0.616 4.956 4.340 -0.000 0.000 0.261 577 L C -2.174 174.658 176.870 -0.064 0.000 1.153 577 L CA -2.181 52.629 54.840 -0.049 0.000 0.808 577 L CB -0.908 41.121 42.059 -0.049 0.000 1.126 577 L HN -0.245 nan 8.230 nan 0.000 0.460 578 P HA 0.154 nan 4.420 nan 0.000 0.269 578 P C -1.052 176.195 177.300 -0.089 0.000 1.217 578 P CA 0.052 63.118 63.100 -0.057 0.000 0.783 578 P CB 0.648 32.414 31.700 0.110 0.000 0.898 579 M N 0.824 120.303 119.600 -0.202 0.000 2.238 579 M HA 0.244 4.724 4.480 -0.000 0.000 0.278 579 M C -1.095 175.147 176.300 -0.098 0.000 1.040 579 M CA -0.736 54.480 55.300 -0.140 0.000 0.969 579 M CB 2.573 35.075 32.600 -0.163 0.000 1.694 579 M HN -0.059 nan 8.290 nan 0.000 0.472 580 V N 3.046 122.996 119.914 0.060 0.000 2.394 580 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 580 V C 0.273 176.411 176.094 0.074 0.000 1.031 580 V CA -0.208 62.195 62.300 0.173 0.000 0.881 580 V CB 1.459 33.389 31.823 0.179 0.000 0.982 580 V HN 0.929 nan 8.190 nan 0.000 0.451 581 E N 3.286 123.538 120.200 0.088 0.000 2.290 581 E HA 0.236 4.586 4.350 -0.000 0.000 0.199 581 E C 0.763 177.400 176.600 0.062 0.000 0.912 581 E CA -0.040 56.389 56.400 0.049 0.000 0.924 581 E CB 1.022 30.739 29.700 0.028 0.000 0.901 581 E HN 0.560 nan 8.360 nan 0.000 0.487 582 R N 0.916 121.470 120.500 0.089 0.000 2.698 582 R HA 0.243 4.583 4.340 -0.000 0.000 0.275 582 R C -1.583 174.782 176.300 0.107 0.000 1.001 582 R CA -0.415 55.734 56.100 0.082 0.000 0.896 582 R CB 1.600 31.936 30.300 0.060 0.000 1.218 582 R HN -0.100 nan 8.270 nan 0.000 0.462 583 Q N 2.038 121.906 119.800 0.114 0.000 2.333 583 Q HA 0.122 4.462 4.340 -0.000 0.000 0.268 583 Q C -0.515 175.541 176.000 0.093 0.000 1.007 583 Q CA -0.601 55.289 55.803 0.145 0.000 0.810 583 Q CB 2.292 31.171 28.738 0.235 0.000 1.264 583 Q HN 0.692 nan 8.270 nan 0.000 0.452 584 D N 2.084 122.522 120.400 0.064 0.000 2.116 584 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 584 D C 0.251 176.586 176.300 0.058 0.000 0.998 584 D CA 1.749 55.777 54.000 0.046 0.000 0.836 584 D CB 0.470 41.286 40.800 0.027 0.000 0.951 584 D HN 0.623 nan 8.370 nan 0.000 0.449 585 T N -3.497 111.108 114.554 0.085 0.000 2.924 585 T HA 0.462 4.812 4.350 -0.000 0.000 0.291 585 T C 0.033 174.770 174.700 0.062 0.000 1.045 585 T CA -0.827 61.315 62.100 0.069 0.000 1.015 585 T CB 1.893 70.820 68.868 0.097 0.000 1.103 585 T HN -0.140 nan 8.240 nan 0.000 0.496 586 D N -0.080 120.266 120.400 -0.090 0.000 2.455 586 D HA 0.216 4.856 4.640 -0.000 0.000 0.228 586 D C 0.858 176.712 176.300 -0.744 0.000 1.070 586 D CA 0.519 54.390 54.000 -0.216 0.000 0.881 586 D CB 0.717 41.445 40.800 -0.120 0.000 1.087 586 D HN 0.747 nan 8.370 nan 0.000 0.498 587 S N -1.927 113.322 115.700 -0.751 0.000 2.840 587 S HA 0.751 5.221 4.470 -0.000 0.000 0.307 587 S C -0.827 173.416 174.600 -0.596 0.000 1.180 587 S CA -0.641 56.911 58.200 -1.080 0.000 0.846 587 S CB 2.007 64.730 63.200 -0.795 0.000 1.233 587 S HN 0.240 nan 8.310 nan 0.000 0.548 588 C N -0.045 118.963 119.300 -0.486 0.000 2.959 588 C HA 0.553 5.013 4.460 -0.000 0.000 0.327 588 C C -2.410 172.551 174.990 -0.048 0.000 1.315 588 C CA -0.524 58.426 59.018 -0.115 0.000 1.216 588 C CB -0.300 27.539 27.740 0.166 0.000 1.343 588 C HN 1.416 nan 8.230 nan 0.000 0.454 589 L N 2.246 123.534 121.223 0.107 0.000 2.330 589 L HA 0.890 5.230 4.340 -0.000 0.000 0.271 589 L C 1.519 178.480 176.870 0.151 0.000 1.013 589 L CA 0.229 55.152 54.840 0.139 0.000 0.816 589 L CB -0.180 41.928 42.059 0.082 0.000 1.287 589 L HN 1.576 nan 8.230 nan 0.000 0.435 590 V N -0.676 119.226 119.914 -0.020 0.000 2.354 590 V HA -0.484 3.636 4.120 -0.000 0.000 0.250 590 V C 2.101 178.132 176.094 -0.106 0.000 1.088 590 V CA 2.807 64.969 62.300 -0.230 0.000 1.104 590 V CB -2.286 29.322 31.823 -0.359 0.000 0.847 590 V HN 0.884 nan 8.190 nan 0.000 0.468 591 Y N 3.026 123.338 120.300 0.021 0.000 2.228 591 Y HA 0.228 4.778 4.550 -0.000 0.000 0.285 591 Y C 2.190 178.117 175.900 0.044 0.000 1.178 591 Y CA 1.799 59.911 58.100 0.020 0.000 1.202 591 Y CB -1.408 37.063 38.460 0.019 0.000 0.974 591 Y HN 1.004 nan 8.280 nan 0.000 0.527 592 G N -1.491 107.457 108.800 0.247 0.000 2.525 592 G HA2 0.078 4.038 3.960 -0.000 0.000 0.248 592 G HA3 0.078 4.038 3.960 -0.000 0.000 0.248 592 G C 1.021 176.001 174.900 0.133 0.000 1.238 592 G CA 0.684 45.898 45.100 0.191 0.000 0.926 592 G HN 1.280 nan 8.290 nan 0.000 0.574 593 G N -1.619 107.222 108.800 0.068 0.000 3.206 593 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 593 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 593 G C 0.740 175.661 174.900 0.036 0.000 1.350 593 G CA 1.383 46.508 45.100 0.043 0.000 0.836 593 G HN 1.750 nan 8.290 nan 0.000 0.548 594 Q N 1.329 121.163 119.800 0.058 0.000 2.380 594 Q HA 0.179 4.519 4.340 -0.000 0.000 0.338 594 Q C 0.470 176.495 176.000 0.042 0.000 1.193 594 Q CA 0.939 56.776 55.803 0.056 0.000 1.023 594 Q CB 0.256 29.042 28.738 0.080 0.000 1.252 594 Q HN 0.678 nan 8.270 nan 0.000 0.422 595 Q N 1.652 121.480 119.800 0.047 0.000 2.241 595 Q HA 0.474 4.814 4.340 -0.000 0.000 0.254 595 Q C -1.296 174.735 176.000 0.052 0.000 0.917 595 Q CA -0.321 55.511 55.803 0.047 0.000 0.919 595 Q CB 1.122 29.899 28.738 0.065 0.000 1.237 595 Q HN 0.613 nan 8.270 nan 0.000 0.434 596 M N 5.394 125.009 119.600 0.026 0.000 2.253 596 M HA 0.468 4.948 4.480 -0.000 0.000 0.314 596 M C -1.777 174.496 176.300 -0.045 0.000 1.019 596 M CA -0.523 54.781 55.300 0.007 0.000 0.932 596 M CB 1.195 33.780 32.600 -0.025 0.000 1.606 596 M HN 0.612 nan 8.290 nan 0.000 0.430 597 I N 5.870 126.407 120.570 -0.054 0.000 2.328 597 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 597 I C -1.136 174.887 176.117 -0.156 0.000 1.012 597 I CA -0.894 60.302 61.300 -0.174 0.000 1.195 597 I CB 1.289 39.191 38.000 -0.163 0.000 1.350 597 I HN 0.540 nan 8.210 nan 0.000 0.464 598 L N 6.441 127.528 121.223 -0.227 0.000 2.290 598 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 598 L C 0.299 177.135 176.870 -0.056 0.000 1.078 598 L CA 0.305 55.072 54.840 -0.122 0.000 0.815 598 L CB 1.086 43.025 42.059 -0.199 0.000 1.162 598 L HN 0.492 nan 8.230 nan 0.000 0.435 599 T N 3.142 117.756 114.554 0.100 0.000 2.801 599 T HA 0.753 5.103 4.350 -0.000 0.000 0.306 599 T C 0.481 175.347 174.700 0.276 0.000 1.020 599 T CA -0.356 61.844 62.100 0.166 0.000 0.948 599 T CB 1.143 70.055 68.868 0.074 0.000 0.962 599 T HN 0.813 nan 8.240 nan 0.000 0.465 600 G N 2.447 111.510 108.800 0.437 0.000 3.000 600 G HA2 0.631 4.591 3.960 -0.000 0.000 0.170 600 G HA3 0.631 4.591 3.960 -0.000 0.000 0.170 600 G C -1.586 173.056 174.900 -0.430 0.000 1.160 600 G CA -0.640 44.448 45.100 -0.019 0.000 0.945 600 G HN 0.537 nan 8.290 nan 0.000 0.593 601 Q N -1.126 118.127 119.800 -0.912 0.000 2.605 601 Q HA 0.423 4.763 4.340 -0.000 0.000 0.296 601 Q C -0.407 175.121 176.000 -0.786 0.000 1.056 601 Q CA -0.880 54.542 55.803 -0.634 0.000 0.778 601 Q CB 1.898 30.447 28.738 -0.314 0.000 1.497 601 Q HN 0.461 nan 8.270 nan 0.000 0.443 602 N N -1.099 117.387 118.700 -0.357 0.000 2.758 602 N HA -0.200 4.540 4.740 -0.000 0.000 0.245 602 N C -1.070 174.376 175.510 -0.107 0.000 1.059 602 N CA 0.991 53.913 53.050 -0.212 0.000 0.900 602 N CB -1.145 37.231 38.487 -0.186 0.000 1.145 602 N HN 0.336 nan 8.380 nan 0.000 0.590 603 F N 1.413 121.358 119.950 -0.010 0.000 2.518 603 F HA 0.132 4.659 4.527 -0.000 0.000 0.375 603 F C 1.737 177.532 175.800 -0.008 0.000 1.097 603 F CA -0.424 57.573 58.000 -0.006 0.000 1.108 603 F CB -0.507 38.492 39.000 -0.001 0.000 1.078 603 F HN 0.003 nan 8.300 nan 0.000 0.564 604 T N -1.417 113.236 114.554 0.166 0.000 2.923 604 T HA 0.302 4.652 4.350 -0.000 0.000 0.281 604 T C 1.215 175.960 174.700 0.075 0.000 0.995 604 T CA -0.665 61.477 62.100 0.069 0.000 0.985 604 T CB 1.433 70.288 68.868 -0.021 0.000 1.114 604 T HN 0.315 nan 8.240 nan 0.000 0.548 605 S N 0.368 116.101 115.700 0.055 0.000 2.442 605 S HA -0.047 4.423 4.470 -0.000 0.000 0.236 605 S C 1.401 176.020 174.600 0.031 0.000 1.007 605 S CA 0.675 58.904 58.200 0.047 0.000 0.965 605 S CB -0.268 62.956 63.200 0.041 0.000 0.773 605 S HN 0.724 nan 8.310 nan 0.000 0.504 606 E N 1.390 121.605 120.200 0.025 0.000 2.465 606 E HA 0.232 4.582 4.350 -0.000 0.000 0.191 606 E C 0.046 176.663 176.600 0.029 0.000 1.053 606 E CA -0.031 56.380 56.400 0.018 0.000 0.869 606 E CB 0.169 29.873 29.700 0.006 0.000 0.977 606 E HN 0.235 nan 8.360 nan 0.000 0.483 607 S N 1.287 117.014 115.700 0.045 0.000 2.576 607 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 607 S C 0.327 174.948 174.600 0.036 0.000 1.339 607 S CA 0.097 58.334 58.200 0.061 0.000 1.039 607 S CB 1.040 64.298 63.200 0.096 0.000 0.902 607 S HN 0.040 nan 8.310 nan 0.000 0.516 608 K N 0.944 121.373 120.400 0.049 0.000 2.435 608 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 608 K C -1.598 175.020 176.600 0.031 0.000 0.954 608 K CA -0.821 55.485 56.287 0.031 0.000 0.820 608 K CB 2.058 34.584 32.500 0.043 0.000 1.292 608 K HN 0.300 nan 8.250 nan 0.000 0.436 609 V N 2.007 121.911 119.914 -0.016 0.000 2.483 609 V HA 0.408 4.528 4.120 -0.000 0.000 0.297 609 V C -0.852 175.179 176.094 -0.105 0.000 1.027 609 V CA -0.881 61.387 62.300 -0.053 0.000 0.855 609 V CB 1.749 33.526 31.823 -0.076 0.000 0.995 609 V HN 0.461 nan 8.190 nan 0.000 0.424 610 V N 4.940 124.669 119.914 -0.310 0.000 2.656 610 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 610 V C -0.832 174.977 176.094 -0.475 0.000 1.051 610 V CA -0.581 61.489 62.300 -0.384 0.000 0.893 610 V CB 2.037 33.533 31.823 -0.544 0.000 0.999 610 V HN 0.647 nan 8.190 nan 0.000 0.426 611 F N 2.404 122.063 119.950 -0.485 0.000 2.397 611 F HA 0.774 5.301 4.527 -0.000 0.000 0.331 611 F C 0.698 176.191 175.800 -0.513 0.000 1.090 611 F CA -0.321 57.441 58.000 -0.396 0.000 1.065 611 F CB 2.124 40.902 39.000 -0.370 0.000 1.184 611 F HN 0.593 nan 8.300 nan 0.000 0.499 612 T N -0.837 113.682 114.554 -0.058 0.000 2.894 612 T HA 0.571 4.921 4.350 -0.000 0.000 0.309 612 T C -1.315 173.577 174.700 0.320 0.000 1.208 612 T CA -0.976 61.142 62.100 0.030 0.000 1.016 612 T CB 2.198 71.084 68.868 0.029 0.000 1.192 612 T HN 0.682 nan 8.240 nan 0.000 0.491 613 E N 0.665 121.113 120.200 0.415 0.000 2.272 613 E HA 0.587 4.937 4.350 -0.000 0.000 0.269 613 E C -1.399 175.373 176.600 0.285 0.000 0.877 613 E CA -0.866 55.790 56.400 0.427 0.000 0.755 613 E CB 1.603 31.653 29.700 0.583 0.000 1.192 613 E HN 0.647 nan 8.360 nan 0.000 0.422 614 K N 1.352 121.884 120.400 0.220 0.000 2.443 614 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 614 K C -0.699 175.983 176.600 0.137 0.000 0.972 614 K CA -0.929 55.454 56.287 0.160 0.000 0.833 614 K CB 2.025 34.602 32.500 0.128 0.000 1.317 614 K HN 0.686 nan 8.250 nan 0.000 0.441 615 T N -1.764 112.855 114.554 0.108 0.000 2.882 615 T HA 0.046 4.396 4.350 -0.000 0.000 0.287 615 T C 1.183 175.929 174.700 0.076 0.000 1.014 615 T CA -0.372 61.781 62.100 0.088 0.000 1.049 615 T CB 0.955 69.865 68.868 0.071 0.000 1.001 615 T HN 0.532 nan 8.240 nan 0.000 0.525 616 T N 0.876 115.469 114.554 0.066 0.000 2.792 616 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 616 T C 1.474 176.204 174.700 0.049 0.000 1.059 616 T CA 1.816 63.950 62.100 0.056 0.000 1.136 616 T CB -0.483 68.412 68.868 0.045 0.000 0.846 616 T HN 0.821 nan 8.240 nan 0.000 0.489 617 D N 0.353 120.782 120.400 0.047 0.000 2.113 617 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 617 D C 1.840 178.167 176.300 0.044 0.000 0.979 617 D CA 1.635 55.659 54.000 0.040 0.000 0.862 617 D CB -0.026 40.796 40.800 0.037 0.000 1.013 617 D HN 0.516 nan 8.370 nan 0.000 0.455 618 G N -0.182 108.649 108.800 0.052 0.000 4.106 618 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 618 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 618 G C -0.415 174.521 174.900 0.060 0.000 0.853 618 G CA -0.413 44.720 45.100 0.055 0.000 0.920 618 G HN 0.133 nan 8.290 nan 0.000 0.715 619 Q N 1.735 121.571 119.800 0.060 0.000 2.301 619 Q HA 0.117 4.457 4.340 -0.000 0.000 0.262 619 Q C 0.397 176.446 176.000 0.082 0.000 1.168 619 Q CA 0.180 56.020 55.803 0.062 0.000 0.908 619 Q CB 0.744 29.515 28.738 0.054 0.000 1.348 619 Q HN 0.724 nan 8.270 nan 0.000 0.441 620 Q N 4.003 123.855 119.800 0.087 0.000 2.262 620 Q HA 0.000 4.340 4.340 -0.000 0.000 0.272 620 Q C 0.788 176.861 176.000 0.120 0.000 1.076 620 Q CA 0.029 55.900 55.803 0.112 0.000 0.905 620 Q CB 0.465 29.262 28.738 0.099 0.000 1.182 620 Q HN 0.667 nan 8.270 nan 0.000 0.390 621 I N 2.096 122.763 120.570 0.162 0.000 4.070 621 I HA 0.299 4.469 4.170 -0.000 0.000 0.328 621 I C -0.459 175.810 176.117 0.252 0.000 1.298 621 I CA 0.141 61.538 61.300 0.162 0.000 1.173 621 I CB -0.465 37.613 38.000 0.131 0.000 1.051 621 I HN 0.570 nan 8.210 nan 0.000 0.409 622 W N 2.901 124.233 121.300 0.053 0.000 3.022 622 W HA 0.652 5.312 4.660 -0.000 0.000 0.335 622 W C -1.288 175.275 176.519 0.072 0.000 1.133 622 W CA -0.958 56.412 57.345 0.042 0.000 1.219 622 W CB 1.285 30.774 29.460 0.048 0.000 1.409 622 W HN 0.175 nan 8.180 nan 0.000 0.507 623 E N 6.484 126.405 120.200 -0.465 0.000 2.343 623 E HA 0.478 4.828 4.350 -0.000 0.000 0.288 623 E C -2.028 174.206 176.600 -0.610 0.000 0.907 623 E CA -0.615 55.480 56.400 -0.509 0.000 0.792 623 E CB 1.363 30.959 29.700 -0.173 0.000 1.275 623 E HN 0.621 nan 8.360 nan 0.000 0.402 624 M N 3.796 122.979 119.600 -0.696 0.000 2.322 624 M HA 0.288 4.768 4.480 -0.000 0.000 0.285 624 M C -1.787 174.352 176.300 -0.268 0.000 1.119 624 M CA -0.497 54.550 55.300 -0.421 0.000 0.953 624 M CB 2.144 34.507 32.600 -0.394 0.000 1.701 624 M HN 0.560 nan 8.290 nan 0.000 0.479 625 E N 3.370 123.478 120.200 -0.153 0.000 2.223 625 E HA 0.570 4.920 4.350 -0.000 0.000 0.282 625 E C -1.113 175.442 176.600 -0.076 0.000 1.046 625 E CA -0.282 56.060 56.400 -0.097 0.000 0.857 625 E CB 1.115 30.776 29.700 -0.065 0.000 1.055 625 E HN 0.699 nan 8.360 nan 0.000 0.409 626 A N 4.125 126.917 122.820 -0.047 0.000 2.276 626 A HA 0.272 4.592 4.320 -0.000 0.000 0.300 626 A C 0.199 177.755 177.584 -0.046 0.000 1.235 626 A CA -0.553 51.441 52.037 -0.072 0.000 0.867 626 A CB 0.480 19.430 19.000 -0.084 0.000 1.137 626 A HN 0.751 nan 8.150 nan 0.000 0.527 627 T N 1.242 115.768 114.554 -0.046 0.000 2.902 627 T HA 0.307 4.657 4.350 -0.000 0.000 0.301 627 T C 0.815 175.501 174.700 -0.024 0.000 1.012 627 T CA -0.030 62.052 62.100 -0.030 0.000 1.151 627 T CB 0.624 69.477 68.868 -0.025 0.000 0.946 627 T HN 0.830 nan 8.240 nan 0.000 0.542 628 V N 1.885 121.790 119.914 -0.014 0.000 4.519 628 V HA 0.310 4.430 4.120 -0.000 0.000 0.264 628 V C 0.169 176.278 176.094 0.025 0.000 0.975 628 V CA 0.192 62.493 62.300 0.002 0.000 0.704 628 V CB 0.971 32.795 31.823 0.001 0.000 1.119 628 V HN 1.163 nan 8.190 nan 0.000 0.345 629 D N -2.576 117.855 120.400 0.052 0.000 2.671 629 D HA 0.345 4.985 4.640 -0.000 0.000 0.232 629 D C 0.708 177.001 176.300 -0.012 0.000 1.114 629 D CA -0.163 53.849 54.000 0.019 0.000 0.858 629 D CB 1.829 42.638 40.800 0.016 0.000 1.544 629 D HN 0.560 nan 8.370 nan 0.000 0.471 630 K N 0.961 121.334 120.400 -0.044 0.000 2.189 630 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 630 K C 0.023 176.592 176.600 -0.053 0.000 1.046 630 K CA 0.978 57.237 56.287 -0.047 0.000 0.928 630 K CB -0.140 32.326 32.500 -0.057 0.000 0.720 630 K HN 0.367 nan 8.250 nan 0.000 0.458 631 D N 1.954 122.298 120.400 -0.094 0.000 2.371 631 D HA -0.021 4.619 4.640 -0.000 0.000 0.242 631 D C 0.643 176.938 176.300 -0.007 0.000 1.218 631 D CA -0.002 53.945 54.000 -0.088 0.000 0.945 631 D CB 0.909 41.584 40.800 -0.209 0.000 1.137 631 D HN 0.306 nan 8.370 nan 0.000 0.464 632 K N -0.067 120.344 120.400 0.019 0.000 2.611 632 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 632 K C 0.730 177.405 176.600 0.125 0.000 1.026 632 K CA -0.124 56.200 56.287 0.062 0.000 1.063 632 K CB 0.031 32.565 32.500 0.058 0.000 0.839 632 K HN 0.231 nan 8.250 nan 0.000 0.505 633 S N -0.052 115.753 115.700 0.176 0.000 4.137 633 S HA -0.265 4.205 4.470 -0.000 0.000 0.550 633 S C -0.006 174.795 174.600 0.336 0.000 1.887 633 S CA 1.538 59.989 58.200 0.419 0.000 4.230 633 S CB -0.646 62.739 63.200 0.309 0.000 0.378 633 S HN 0.679 nan 8.310 nan 0.000 0.490 634 Q N -0.080 119.863 119.800 0.238 0.000 2.633 634 Q HA 0.369 4.709 4.340 -0.000 0.000 0.289 634 Q C -2.673 173.440 176.000 0.188 0.000 0.940 634 Q CA -1.219 54.697 55.803 0.188 0.000 0.785 634 Q CB 1.182 30.021 28.738 0.168 0.000 1.467 634 Q HN 0.264 nan 8.270 nan 0.000 0.401 635 P HA 0.010 nan 4.420 nan 0.000 0.237 635 P C 0.032 177.420 177.300 0.146 0.000 1.178 635 P CA 1.028 64.223 63.100 0.158 0.000 0.766 635 P CB 0.114 31.896 31.700 0.137 0.000 0.876 636 N N -2.757 116.054 118.700 0.186 0.000 2.471 636 N HA 0.268 5.008 4.740 -0.000 0.000 0.270 636 N C -0.435 175.284 175.510 0.348 0.000 1.490 636 N CA -0.318 52.846 53.050 0.189 0.000 0.850 636 N CB 0.206 38.725 38.487 0.052 0.000 1.411 636 N HN -0.066 nan 8.380 nan 0.000 0.488 637 M N 1.658 121.468 119.600 0.350 0.000 2.307 637 M HA 0.374 4.854 4.480 -0.000 0.000 0.279 637 M C -2.359 173.766 176.300 -0.293 0.000 1.080 637 M CA -0.395 54.906 55.300 0.002 0.000 0.964 637 M CB 2.027 34.569 32.600 -0.097 0.000 1.825 637 M HN 0.075 nan 8.290 nan 0.000 0.489 638 L N 4.240 125.110 121.223 -0.588 0.000 2.346 638 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 638 L C -1.441 175.051 176.870 -0.631 0.000 1.007 638 L CA -0.646 53.858 54.840 -0.560 0.000 0.818 638 L CB 2.108 43.775 42.059 -0.653 0.000 1.284 638 L HN 0.649 nan 8.230 nan 0.000 0.424 639 F N 2.271 122.148 119.950 -0.122 0.000 2.307 639 F HA 0.387 4.914 4.527 -0.000 0.000 0.369 639 F C 0.065 175.806 175.800 -0.098 0.000 1.076 639 F CA -0.727 57.221 58.000 -0.087 0.000 1.149 639 F CB 1.046 40.015 39.000 -0.052 0.000 1.410 639 F HN -0.032 nan 8.300 nan 0.000 0.481 640 V N 2.065 121.968 119.914 -0.019 0.000 2.481 640 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 640 V C 0.140 176.209 176.094 -0.042 0.000 1.042 640 V CA -0.926 61.341 62.300 -0.056 0.000 0.928 640 V CB 1.745 33.479 31.823 -0.149 0.000 0.986 640 V HN 0.653 nan 8.190 nan 0.000 0.462 641 E N 4.806 124.978 120.200 -0.045 0.000 2.014 641 E HA 0.318 4.668 4.350 -0.000 0.000 0.275 641 E C -0.245 176.281 176.600 -0.123 0.000 0.997 641 E CA -0.592 55.777 56.400 -0.052 0.000 0.804 641 E CB 0.493 30.173 29.700 -0.034 0.000 1.090 641 E HN 0.630 nan 8.360 nan 0.000 0.401 642 I N 7.357 127.833 120.570 -0.157 0.000 3.089 642 I HA -0.117 4.053 4.170 -0.000 0.000 0.321 642 I C -1.564 174.381 176.117 -0.287 0.000 1.222 642 I CA -0.579 60.523 61.300 -0.330 0.000 1.452 642 I CB -0.121 37.757 38.000 -0.204 0.000 1.321 642 I HN 0.459 nan 8.210 nan 0.000 0.539 643 P HA 0.083 nan 4.420 nan 0.000 0.274 643 P C -0.478 176.829 177.300 0.012 0.000 1.256 643 P CA -0.400 62.569 63.100 -0.218 0.000 0.795 643 P CB 0.801 32.305 31.700 -0.327 0.000 1.038 644 E N -0.118 120.126 120.200 0.073 0.000 2.371 644 E HA 0.104 4.454 4.350 -0.000 0.000 0.257 644 E C -1.018 175.616 176.600 0.057 0.000 1.134 644 E CA -0.473 55.972 56.400 0.075 0.000 0.919 644 E CB 0.343 30.077 29.700 0.055 0.000 1.025 644 E HN 0.344 nan 8.360 nan 0.000 0.438 645 Y N 0.837 120.920 120.300 -0.362 0.000 2.488 645 Y HA 0.228 4.778 4.550 -0.000 0.000 0.325 645 Y C 1.038 176.616 175.900 -0.537 0.000 1.204 645 Y CA -0.702 56.951 58.100 -0.744 0.000 1.229 645 Y CB 1.059 38.847 38.460 -1.120 0.000 1.274 645 Y HN 0.520 nan 8.280 nan 0.000 0.493 646 R N 0.895 120.419 120.500 -1.627 0.000 2.299 646 R HA 0.102 4.442 4.340 -0.000 0.000 0.197 646 R C -0.613 175.299 176.300 -0.647 0.000 0.971 646 R CA 0.881 56.381 56.100 -1.000 0.000 1.030 646 R CB -0.154 29.474 30.300 -1.120 0.000 0.932 646 R HN 0.447 nan 8.270 nan 0.000 0.477 647 N N 0.771 119.133 118.700 -0.563 0.000 2.701 647 N HA 0.038 4.778 4.740 -0.000 0.000 0.258 647 N C -0.192 175.333 175.510 0.024 0.000 1.262 647 N CA -0.510 52.450 53.050 -0.150 0.000 0.780 647 N CB 1.493 39.915 38.487 -0.108 0.000 1.380 647 N HN -0.037 nan 8.380 nan 0.000 0.548 648 K N 1.617 122.012 120.400 -0.007 0.000 2.209 648 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 648 K C -0.367 176.132 176.600 -0.169 0.000 1.048 648 K CA 1.330 57.535 56.287 -0.136 0.000 0.940 648 K CB -0.140 32.236 32.500 -0.206 0.000 0.729 648 K HN 0.650 nan 8.250 nan 0.000 0.451 649 H N 1.362 120.386 119.070 -0.077 0.000 3.001 649 H HA 0.172 4.728 4.556 -0.000 0.000 0.248 649 H C -0.100 175.204 175.328 -0.039 0.000 1.663 649 H CA -0.019 55.996 56.048 -0.054 0.000 1.258 649 H CB -0.833 28.904 29.762 -0.042 0.000 1.547 649 H HN 0.226 nan 8.280 nan 0.000 0.557 650 I N -2.596 117.978 120.570 0.006 0.000 2.437 650 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 650 I C 0.457 176.565 176.117 -0.016 0.000 0.984 650 I CA -1.090 60.214 61.300 0.007 0.000 1.214 650 I CB 1.948 39.943 38.000 -0.009 0.000 1.365 650 I HN -0.073 nan 8.210 nan 0.000 0.469 651 R N 3.167 123.665 120.500 -0.003 0.000 2.552 651 R HA 0.391 4.731 4.340 -0.000 0.000 0.314 651 R C -0.771 175.520 176.300 -0.015 0.000 1.041 651 R CA -0.120 55.974 56.100 -0.011 0.000 1.076 651 R CB 0.214 30.513 30.300 -0.002 0.000 1.290 651 R HN 0.793 nan 8.270 nan 0.000 0.563 652 T N 1.715 116.261 114.554 -0.014 0.000 3.159 652 T HA 0.232 4.582 4.350 -0.000 0.000 0.343 652 T C -2.900 171.796 174.700 -0.006 0.000 1.364 652 T CA -0.945 61.146 62.100 -0.014 0.000 1.102 652 T CB 2.991 71.855 68.868 -0.006 0.000 1.263 652 T HN -0.065 nan 8.240 nan 0.000 0.477 653 P HA 0.229 nan 4.420 nan 0.000 0.267 653 P C -0.988 176.336 177.300 0.040 0.000 1.201 653 P CA -0.197 62.934 63.100 0.051 0.000 0.775 653 P CB 0.560 32.303 31.700 0.072 0.000 0.854 654 V N 2.904 122.846 119.914 0.046 0.000 2.531 654 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 654 V C 0.459 176.629 176.094 0.125 0.000 1.034 654 V CA -0.757 61.571 62.300 0.045 0.000 0.865 654 V CB 1.633 33.408 31.823 -0.080 0.000 0.995 654 V HN 0.432 nan 8.190 nan 0.000 0.424 655 K N 3.676 124.161 120.400 0.141 0.000 2.276 655 K HA 0.660 4.980 4.320 -0.000 0.000 0.283 655 K C -0.267 176.499 176.600 0.276 0.000 1.044 655 K CA -0.263 56.133 56.287 0.182 0.000 0.944 655 K CB 1.582 34.165 32.500 0.138 0.000 1.012 655 K HN 0.624 nan 8.250 nan 0.000 0.472 656 V N -0.690 119.439 119.914 0.358 0.000 3.105 656 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 656 V C -1.132 175.175 176.094 0.355 0.000 1.287 656 V CA -1.098 61.470 62.300 0.447 0.000 1.066 656 V CB 2.126 34.376 31.823 0.711 0.000 1.105 656 V HN 0.800 nan 8.190 nan 0.000 0.462 657 N N -0.272 118.592 118.700 0.273 0.000 2.455 657 N HA 0.903 5.643 4.740 -0.000 0.000 0.278 657 N C -1.531 173.898 175.510 -0.134 0.000 1.291 657 N CA -0.357 52.712 53.050 0.032 0.000 0.780 657 N CB 2.407 40.881 38.487 -0.022 0.000 1.520 657 N HN 1.002 nan 8.380 nan 0.000 0.486 658 F N -0.813 118.865 119.950 -0.453 0.000 2.615 658 F HA 0.685 5.212 4.527 -0.000 0.000 0.312 658 F C -1.879 173.662 175.800 -0.431 0.000 1.119 658 F CA -1.189 56.325 58.000 -0.811 0.000 0.979 658 F CB 0.646 38.577 39.000 -1.782 0.000 1.266 658 F HN 0.497 nan 8.300 nan 0.000 0.444 659 Y N 1.038 121.260 120.300 -0.130 0.000 2.605 659 Y HA 0.884 5.434 4.550 -0.000 0.000 0.343 659 Y C -1.801 174.110 175.900 0.019 0.000 1.036 659 Y CA -2.496 55.538 58.100 -0.110 0.000 1.065 659 Y CB 1.057 39.443 38.460 -0.123 0.000 1.288 659 Y HN 0.550 nan 8.280 nan 0.000 0.481 660 V N 3.625 123.749 119.914 0.350 0.000 2.435 660 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 660 V C -0.454 175.800 176.094 0.266 0.000 1.030 660 V CA -0.765 61.699 62.300 0.274 0.000 0.881 660 V CB 1.356 33.346 31.823 0.278 0.000 0.983 660 V HN 0.846 nan 8.190 nan 0.000 0.445 661 I N 3.733 124.441 120.570 0.229 0.000 2.545 661 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 661 I C -0.777 175.395 176.117 0.091 0.000 1.040 661 I CA -0.528 60.855 61.300 0.139 0.000 1.068 661 I CB 2.246 40.350 38.000 0.173 0.000 1.251 661 I HN 0.569 nan 8.210 nan 0.000 0.424 662 N N 6.094 124.824 118.700 0.049 0.000 3.012 662 N HA 0.428 5.168 4.740 -0.000 0.000 0.270 662 N C 0.242 175.759 175.510 0.011 0.000 1.469 662 N CA 0.490 53.559 53.050 0.032 0.000 0.928 662 N CB 1.344 39.843 38.487 0.020 0.000 1.219 662 N HN 1.032 nan 8.380 nan 0.000 0.492 663 G N 1.261 110.071 108.800 0.016 0.000 3.185 663 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 663 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 663 G C 0.371 175.272 174.900 0.002 0.000 1.754 663 G CA 0.373 45.476 45.100 0.005 0.000 1.225 663 G HN 0.436 nan 8.290 nan 0.000 0.539 664 K N -0.634 119.759 120.400 -0.012 0.000 2.572 664 K HA 0.301 4.621 4.320 -0.000 0.000 0.234 664 K C 0.641 177.216 176.600 -0.042 0.000 1.374 664 K CA -0.402 55.873 56.287 -0.021 0.000 0.771 664 K CB 0.340 32.829 32.500 -0.018 0.000 1.738 664 K HN 0.139 nan 8.250 nan 0.000 0.388 665 R N 2.448 122.923 120.500 -0.041 0.000 4.860 665 R HA 0.105 4.445 4.340 -0.000 0.000 0.191 665 R C -0.630 175.637 176.300 -0.055 0.000 1.936 665 R CA 0.339 56.408 56.100 -0.052 0.000 1.609 665 R CB 0.098 30.373 30.300 -0.041 0.000 1.392 665 R HN 0.157 nan 8.270 nan 0.000 0.844 666 K N 1.117 121.479 120.400 -0.064 0.000 3.394 666 K HA 0.215 4.535 4.320 -0.000 0.000 0.166 666 K C -0.262 176.298 176.600 -0.068 0.000 1.063 666 K CA -0.225 56.030 56.287 -0.054 0.000 0.764 666 K CB 1.275 33.758 32.500 -0.028 0.000 0.870 666 K HN 0.117 nan 8.250 nan 0.000 0.556 667 R N 0.887 121.309 120.500 -0.131 0.000 2.407 667 R HA 0.324 4.664 4.340 -0.000 0.000 0.303 667 R C 0.546 176.763 176.300 -0.138 0.000 0.981 667 R CA -0.281 55.695 56.100 -0.206 0.000 0.905 667 R CB 1.352 31.377 30.300 -0.458 0.000 1.099 667 R HN 0.269 nan 8.270 nan 0.000 0.459 668 S N 1.978 117.639 115.700 -0.066 0.000 2.632 668 S HA 0.127 4.597 4.470 -0.000 0.000 0.267 668 S C 0.221 174.775 174.600 -0.077 0.000 1.276 668 S CA -0.899 57.280 58.200 -0.035 0.000 0.998 668 S CB 1.026 64.254 63.200 0.045 0.000 0.953 668 S HN 0.508 nan 8.310 nan 0.000 0.547 669 Q N 1.770 121.520 119.800 -0.083 0.000 2.428 669 Q HA 0.162 4.502 4.340 -0.000 0.000 0.276 669 Q C -2.058 173.853 176.000 -0.149 0.000 1.059 669 Q CA -1.199 54.538 55.803 -0.110 0.000 0.923 669 Q CB 0.061 28.736 28.738 -0.104 0.000 1.283 669 Q HN 0.531 nan 8.270 nan 0.000 0.447 670 P HA -0.036 nan 4.420 nan 0.000 0.271 670 P C -1.087 175.916 177.300 -0.495 0.000 1.220 670 P CA 0.083 63.038 63.100 -0.242 0.000 0.768 670 P CB 0.788 32.389 31.700 -0.164 0.000 0.848 671 Q N 2.507 121.865 119.800 -0.737 0.000 2.257 671 Q HA 0.269 4.609 4.340 -0.000 0.000 0.255 671 Q C 0.461 176.006 176.000 -0.759 0.000 0.920 671 Q CA -0.451 54.790 55.803 -0.937 0.000 0.927 671 Q CB 0.639 28.433 28.738 -1.574 0.000 1.229 671 Q HN 0.528 nan 8.270 nan 0.000 0.433 672 H N 2.021 120.968 119.070 -0.206 0.000 2.732 672 H HA 0.331 4.887 4.556 -0.000 0.000 0.351 672 H C -0.655 174.781 175.328 0.180 0.000 1.090 672 H CA 0.310 56.352 56.048 -0.010 0.000 1.431 672 H CB 0.556 30.317 29.762 -0.001 0.000 1.447 672 H HN 0.510 nan 8.280 nan 0.000 0.582 673 F N 0.889 120.952 119.950 0.189 0.000 2.654 673 F HA 0.216 4.743 4.527 -0.000 0.000 0.314 673 F C -0.861 174.980 175.800 0.069 0.000 1.116 673 F CA -0.548 57.551 58.000 0.164 0.000 1.017 673 F CB 1.727 40.911 39.000 0.307 0.000 1.285 673 F HN 0.567 nan 8.300 nan 0.000 0.448 674 T N 1.376 115.754 114.554 -0.293 0.000 2.912 674 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 674 T C -1.686 172.862 174.700 -0.253 0.000 1.030 674 T CA -0.521 61.511 62.100 -0.113 0.000 1.020 674 T CB 1.703 70.543 68.868 -0.046 0.000 1.056 674 T HN 0.439 nan 8.240 nan 0.000 0.480 675 Y N 0.940 121.231 120.300 -0.015 0.000 2.328 675 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 675 Y C 0.730 176.611 175.900 -0.031 0.000 0.960 675 Y CA -0.789 57.251 58.100 -0.101 0.000 1.134 675 Y CB 1.220 39.500 38.460 -0.299 0.000 1.166 675 Y HN 0.765 nan 8.280 nan 0.000 0.464 676 H N 4.590 123.699 119.070 0.065 0.000 2.525 676 H HA 0.249 4.805 4.556 -0.000 0.000 0.339 676 H C -2.105 173.200 175.328 -0.038 0.000 1.109 676 H CA -2.272 53.773 56.048 -0.005 0.000 1.352 676 H CB 1.027 30.782 29.762 -0.011 0.000 1.461 676 H HN 0.399 nan 8.280 nan 0.000 0.533 677 P HA -0.084 nan 4.420 nan 0.000 0.272 677 P C 0.614 177.885 177.300 -0.049 0.000 1.223 677 P CA -0.087 62.993 63.100 -0.034 0.000 0.784 677 P CB 1.139 32.817 31.700 -0.037 0.000 0.923 678 V N 0.000 119.834 119.914 -0.134 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 678 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 678 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556