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_I 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 0.000 176.446 176.519 -0.122 0.000 1.175 399 W CA 0.000 57.226 57.345 -0.198 0.000 1.226 399 W CB 0.000 29.412 29.460 -0.079 0.000 1.126 400 P HA 0.012 nan 4.420 nan 0.000 0.223 400 P C 0.735 178.098 177.300 0.105 0.000 1.151 400 P CA 1.056 64.245 63.100 0.148 0.000 0.787 400 P CB 0.442 32.210 31.700 0.113 0.000 0.788 401 L N 0.107 121.371 121.223 0.069 0.000 2.426 401 L HA 0.119 4.459 4.340 0.000 0.000 0.271 401 L C 0.827 177.638 176.870 -0.100 0.000 1.169 401 L CA -0.336 54.447 54.840 -0.096 0.000 0.836 401 L CB 0.267 42.137 42.059 -0.316 0.000 1.112 401 L HN 0.012 nan 8.230 nan 0.000 0.465 402 S N 1.468 117.127 115.700 -0.068 0.000 2.554 402 S HA 0.664 5.134 4.470 0.000 0.000 0.278 402 S C -0.191 174.367 174.600 -0.070 0.000 1.242 402 S CA -0.776 57.400 58.200 -0.041 0.000 1.051 402 S CB 1.975 65.165 63.200 -0.016 0.000 0.986 402 S HN 0.584 nan 8.310 nan 0.000 0.502 403 S N 1.034 116.706 115.700 -0.046 0.000 2.921 403 S HA 0.644 5.114 4.470 0.000 0.000 0.315 403 S C -0.038 174.550 174.600 -0.021 0.000 1.087 403 S CA -0.733 57.438 58.200 -0.048 0.000 0.877 403 S CB 1.660 64.829 63.200 -0.052 0.000 1.340 403 S HN 0.928 nan 8.310 nan 0.000 0.622 404 Q N -0.686 119.106 119.800 -0.013 0.000 1.541 404 Q HA 0.376 4.716 4.340 0.000 0.000 0.162 404 Q C -1.500 174.503 176.000 0.005 0.000 0.396 404 Q CA -0.154 55.647 55.803 -0.004 0.000 0.696 404 Q CB 0.417 29.151 28.738 -0.007 0.000 0.765 404 Q HN 0.592 nan 8.270 nan 0.000 0.145 405 S N 0.834 116.539 115.700 0.009 0.000 2.777 405 S HA 0.334 4.804 4.470 0.000 0.000 0.140 405 S C 0.012 174.626 174.600 0.022 0.000 1.233 405 S CA -0.207 58.008 58.200 0.025 0.000 1.157 405 S CB 0.895 64.107 63.200 0.021 0.000 1.600 405 S HN 0.747 nan 8.310 nan 0.000 0.432 406 G N 3.227 112.035 108.800 0.014 0.000 2.203 406 G HA2 -0.190 3.770 3.960 0.000 0.000 0.178 406 G HA3 -0.190 3.770 3.960 0.000 0.000 0.178 406 G C 1.515 176.381 174.900 -0.057 0.000 1.480 406 G CA 1.272 46.357 45.100 -0.025 0.000 0.966 406 G HN 0.914 nan 8.290 nan 0.000 0.424 407 S N -1.521 114.080 115.700 -0.165 0.000 2.470 407 S HA 0.187 4.657 4.470 0.000 0.000 0.225 407 S C 1.470 175.965 174.600 -0.175 0.000 1.006 407 S CA 0.781 58.842 58.200 -0.230 0.000 0.934 407 S CB -0.224 62.747 63.200 -0.382 0.000 0.778 407 S HN 0.444 nan 8.310 nan 0.000 0.517 408 Y N 1.429 121.756 120.300 0.046 0.000 3.197 408 Y HA 0.707 5.257 4.550 -0.000 0.000 0.390 408 Y C 0.616 176.547 175.900 0.052 0.000 1.059 408 Y CA -1.101 57.038 58.100 0.064 0.000 1.483 408 Y CB -0.241 38.268 38.460 0.081 0.000 1.308 408 Y HN 0.355 nan 8.280 nan 0.000 0.757 409 E N -0.274 120.084 120.200 0.262 0.000 3.260 409 E HA 0.278 4.628 4.350 0.000 0.000 0.328 409 E C -2.495 174.102 176.600 -0.004 0.000 1.112 409 E CA -0.450 56.011 56.400 0.102 0.000 0.898 409 E CB 0.600 30.355 29.700 0.092 0.000 1.191 409 E HN 0.329 nan 8.360 nan 0.000 0.480 410 L N 4.682 125.881 121.223 -0.041 0.000 2.318 410 L HA 0.599 4.939 4.340 0.000 0.000 0.277 410 L C -0.948 175.846 176.870 -0.126 0.000 1.008 410 L CA -0.138 54.642 54.840 -0.100 0.000 0.846 410 L CB 1.099 43.128 42.059 -0.050 0.000 1.220 410 L HN 0.564 nan 8.230 nan 0.000 0.423 411 R N 4.742 125.105 120.500 -0.227 0.000 2.711 411 R HA 0.583 4.923 4.340 0.000 0.000 0.284 411 R C -1.050 175.150 176.300 -0.168 0.000 0.968 411 R CA -0.925 55.064 56.100 -0.185 0.000 0.924 411 R CB 1.364 31.522 30.300 -0.237 0.000 1.162 411 R HN 0.543 nan 8.270 nan 0.000 0.465 412 I N 4.586 125.098 120.570 -0.096 0.000 2.308 412 I HA 0.065 4.235 4.170 0.000 0.000 0.293 412 I C 1.005 177.082 176.117 -0.067 0.000 1.078 412 I CA 0.210 61.456 61.300 -0.091 0.000 1.292 412 I CB 1.185 39.181 38.000 -0.006 0.000 1.423 412 I HN 0.716 nan 8.210 nan 0.000 0.493 413 E N 4.539 124.691 120.200 -0.081 0.000 2.285 413 E HA 0.025 4.375 4.350 0.000 0.000 0.194 413 E C 0.031 176.622 176.600 -0.015 0.000 0.997 413 E CA 0.737 57.117 56.400 -0.033 0.000 0.845 413 E CB 0.606 30.295 29.700 -0.020 0.000 0.782 413 E HN 0.341 nan 8.360 nan 0.000 0.491 414 V N 2.839 122.738 119.914 -0.024 0.000 2.509 414 V HA 0.100 4.220 4.120 0.000 0.000 0.289 414 V C -0.251 175.850 176.094 0.013 0.000 1.026 414 V CA -0.780 61.520 62.300 -0.001 0.000 0.872 414 V CB 1.952 33.777 31.823 0.004 0.000 1.017 414 V HN -0.028 nan 8.190 nan 0.000 0.436 415 Q N 5.839 125.652 119.800 0.023 0.000 2.373 415 Q HA 0.330 4.670 4.340 0.000 0.000 0.255 415 Q C -2.264 173.763 176.000 0.044 0.000 0.980 415 Q CA -1.383 54.443 55.803 0.038 0.000 0.882 415 Q CB 1.323 30.079 28.738 0.029 0.000 1.249 415 Q HN 0.430 nan 8.270 nan 0.000 0.438 416 P HA 0.143 nan 4.420 nan 0.000 0.281 416 P C -0.520 176.810 177.300 0.050 0.000 1.249 416 P CA -0.410 62.723 63.100 0.056 0.000 0.810 416 P CB 1.058 32.790 31.700 0.053 0.000 1.008 417 K N 2.263 122.703 120.400 0.067 0.000 2.508 417 K HA -0.041 4.279 4.320 0.000 0.000 0.273 417 K C -1.626 175.023 176.600 0.080 0.000 0.964 417 K CA -0.646 55.691 56.287 0.084 0.000 0.948 417 K CB -0.621 31.946 32.500 0.111 0.000 0.917 417 K HN 0.328 nan 8.250 nan 0.000 0.512 418 P HA -0.059 nan 4.420 nan 0.000 0.221 418 P C -0.493 176.761 177.300 -0.076 0.000 1.150 418 P CA 1.288 64.401 63.100 0.022 0.000 0.800 418 P CB 0.245 31.990 31.700 0.074 0.000 0.787 419 H N -2.722 116.371 119.070 0.038 0.000 2.670 419 H HA 0.612 5.168 4.556 0.000 0.000 0.361 419 H C -0.554 174.841 175.328 0.112 0.000 1.169 419 H CA -0.544 55.533 56.048 0.048 0.000 1.198 419 H CB 1.111 30.887 29.762 0.024 0.000 1.700 419 H HN -0.089 nan 8.280 nan 0.000 0.542 420 H N 0.014 119.152 119.070 0.113 0.000 3.726 420 H HA 0.137 4.693 4.556 0.000 0.000 0.461 420 H C -0.975 174.390 175.328 0.062 0.000 1.716 420 H CA -0.560 55.530 56.048 0.071 0.000 1.671 420 H CB 0.400 30.183 29.762 0.035 0.000 2.489 420 H HN 0.594 nan 8.280 nan 0.000 0.539 421 R N 3.404 123.837 120.500 -0.112 0.000 2.488 421 R HA 0.349 4.689 4.340 0.000 0.000 0.317 421 R C -0.298 176.033 176.300 0.051 0.000 0.941 421 R CA 0.679 56.776 56.100 -0.006 0.000 1.076 421 R CB 0.128 30.417 30.300 -0.017 0.000 0.917 421 R HN 0.529 nan 8.270 nan 0.000 0.407 422 A N 4.711 127.636 122.820 0.175 0.000 2.272 422 A HA 0.312 4.632 4.320 0.000 0.000 0.275 422 A C -0.480 177.183 177.584 0.132 0.000 1.096 422 A CA -0.539 51.612 52.037 0.190 0.000 0.822 422 A CB 0.439 19.546 19.000 0.178 0.000 1.088 422 A HN 0.972 nan 8.150 nan 0.000 0.495 423 H N -1.481 117.603 119.070 0.023 0.000 2.710 423 H HA 0.654 5.210 4.556 0.000 0.000 0.361 423 H C -1.731 173.555 175.328 -0.071 0.000 1.175 423 H CA -0.606 55.467 56.048 0.042 0.000 1.206 423 H CB 0.586 30.357 29.762 0.015 0.000 1.750 423 H HN 0.514 nan 8.280 nan 0.000 0.553 424 Y N 0.205 120.565 120.300 0.099 0.000 2.458 424 Y HA 0.130 4.680 4.550 0.000 0.000 0.322 424 Y C 1.871 177.842 175.900 0.118 0.000 1.259 424 Y CA -0.683 57.442 58.100 0.041 0.000 1.302 424 Y CB 0.972 39.451 38.460 0.032 0.000 1.314 424 Y HN 0.681 nan 8.280 nan 0.000 0.509 425 E N -0.508 119.818 120.200 0.211 0.000 2.268 425 E HA -0.128 4.222 4.350 0.000 0.000 0.195 425 E C 1.304 178.009 176.600 0.176 0.000 0.995 425 E CA 1.454 57.965 56.400 0.184 0.000 0.836 425 E CB -0.097 29.679 29.700 0.128 0.000 0.763 425 E HN 0.655 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 0.614 175.381 174.700 0.113 0.000 1.091 426 T CA 0.770 62.945 62.100 0.125 0.000 1.128 426 T CB 0.078 68.996 68.868 0.085 0.000 0.891 426 T HN 0.181 nan 8.240 nan 0.000 0.492 427 E N -0.418 119.882 120.200 0.166 0.000 2.405 427 E HA 0.582 4.932 4.350 0.000 0.000 0.249 427 E C 0.047 176.703 176.600 0.094 0.000 1.028 427 E CA -0.987 55.486 56.400 0.122 0.000 0.897 427 E CB 1.014 30.812 29.700 0.163 0.000 1.262 427 E HN 0.222 nan 8.360 nan 0.000 0.442 428 G N 0.004 108.814 108.800 0.016 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 -0.297 174.444 174.900 -0.265 0.000 1.150 428 G CA -0.531 44.531 45.100 -0.063 0.000 0.923 428 G HN 0.339 nan 8.290 nan 0.000 0.485 429 S N -0.041 115.369 115.700 -0.483 0.000 2.930 429 S HA -0.137 4.333 4.470 0.000 0.000 0.351 429 S C 1.136 175.352 174.600 -0.639 0.000 1.210 429 S CA 0.384 57.993 58.200 -0.984 0.000 0.993 429 S CB 0.197 63.086 63.200 -0.519 0.000 0.682 429 S HN 0.601 nan 8.310 nan 0.000 0.484 430 R N 2.710 122.822 120.500 -0.646 0.000 2.552 430 R HA 0.257 4.597 4.340 0.000 0.000 0.314 430 R C 1.093 177.363 176.300 -0.050 0.000 1.041 430 R CA 0.568 56.579 56.100 -0.149 0.000 1.076 430 R CB -0.248 30.088 30.300 0.061 0.000 1.290 430 R HN 1.059 nan 8.270 nan 0.000 0.563 431 G N 0.432 109.192 108.800 -0.067 0.000 2.712 431 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 431 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 431 G C -0.437 174.588 174.900 0.209 0.000 1.321 431 G CA -0.504 44.631 45.100 0.057 0.000 0.813 431 G HN 0.345 nan 8.290 nan 0.000 0.599 432 A N 0.096 123.028 122.820 0.186 0.000 2.406 432 A HA 0.650 4.970 4.320 0.000 0.000 0.243 432 A C 1.024 178.777 177.584 0.281 0.000 1.082 432 A CA 0.392 52.541 52.037 0.186 0.000 0.786 432 A CB 0.551 19.610 19.000 0.099 0.000 1.029 432 A HN 2.015 nan 8.150 nan 0.000 0.495 433 V N 2.602 122.560 119.914 0.074 0.000 2.485 433 V HA 0.080 4.200 4.120 0.000 0.000 0.287 433 V C 0.591 176.817 176.094 0.220 0.000 1.022 433 V CA 0.517 62.799 62.300 -0.030 0.000 1.067 433 V CB -0.120 31.608 31.823 -0.158 0.000 0.967 433 V HN 0.839 nan 8.190 nan 0.000 0.479 434 K N 3.207 123.754 120.400 0.244 0.000 2.166 434 K HA 0.820 5.140 4.320 0.000 0.000 0.245 434 K C -0.166 176.473 176.600 0.064 0.000 0.967 434 K CA -0.584 55.778 56.287 0.125 0.000 0.863 434 K CB 1.967 34.498 32.500 0.051 0.000 1.107 434 K HN 0.740 nan 8.250 nan 0.000 0.436 435 A N 1.849 124.655 122.820 -0.023 0.000 2.306 435 A HA 0.378 4.698 4.320 0.000 0.000 0.330 435 A C -1.746 175.833 177.584 -0.009 0.000 1.146 435 A CA -1.625 50.413 52.037 0.002 0.000 0.827 435 A CB 0.281 19.281 19.000 -0.000 0.000 1.178 435 A HN 0.530 nan 8.150 nan 0.000 0.490 436 P HA -0.209 nan 4.420 nan 0.000 0.217 436 P C 1.295 178.598 177.300 0.005 0.000 1.148 436 P CA 2.216 65.328 63.100 0.019 0.000 0.828 436 P CB -0.370 31.348 31.700 0.030 0.000 0.783 437 T N -4.723 109.829 114.554 -0.004 0.000 3.155 437 T HA 0.156 4.506 4.350 0.000 0.000 0.264 437 T C 1.611 176.295 174.700 -0.028 0.000 1.160 437 T CA 1.039 63.134 62.100 -0.009 0.000 1.075 437 T CB -1.180 67.684 68.868 -0.007 0.000 0.921 437 T HN 0.317 nan 8.240 nan 0.000 0.533 438 G N -0.320 108.449 108.800 -0.051 0.000 2.195 438 G HA2 -0.120 3.840 3.960 0.000 0.000 0.246 438 G HA3 -0.120 3.840 3.960 0.000 0.000 0.246 438 G C 0.666 175.469 174.900 -0.162 0.000 0.984 438 G CA -0.039 45.015 45.100 -0.077 0.000 0.633 438 G HN 0.991 nan 8.290 nan 0.000 0.525 439 G N -0.969 107.728 108.800 -0.172 0.000 3.411 439 G HA2 0.585 4.545 3.960 0.000 0.000 0.186 439 G HA3 0.585 4.545 3.960 0.000 0.000 0.186 439 G C -0.044 174.502 174.900 -0.589 0.000 1.766 439 G CA 0.297 45.239 45.100 -0.262 0.000 0.971 439 G HN 0.574 nan 8.290 nan 0.000 0.590 440 H N -0.630 118.454 119.070 0.023 0.000 3.017 440 H HA 0.341 4.897 4.556 0.000 0.000 0.346 440 H C -2.490 172.848 175.328 0.015 0.000 1.286 440 H CA -1.002 55.062 56.048 0.026 0.000 1.120 440 H CB 1.890 31.667 29.762 0.024 0.000 1.860 440 H HN 0.248 nan 8.280 nan 0.000 0.542 441 P HA 0.118 nan 4.420 nan 0.000 0.272 441 P C -0.528 176.778 177.300 0.010 0.000 1.223 441 P CA -0.270 62.873 63.100 0.072 0.000 0.784 441 P CB 1.210 32.974 31.700 0.107 0.000 0.923 442 V N 2.704 122.587 119.914 -0.052 0.000 2.577 442 V HA 0.268 4.388 4.120 0.000 0.000 0.303 442 V C 0.248 176.217 176.094 -0.208 0.000 1.042 442 V CA -0.754 61.481 62.300 -0.109 0.000 0.872 442 V CB 2.151 33.944 31.823 -0.050 0.000 0.998 442 V HN 0.276 nan 8.190 nan 0.000 0.423 443 V N 4.463 124.183 119.914 -0.324 0.000 2.547 443 V HA 0.610 4.730 4.120 0.000 0.000 0.299 443 V C -0.293 175.652 176.094 -0.248 0.000 1.040 443 V CA -0.374 61.685 62.300 -0.403 0.000 0.913 443 V CB 1.731 33.112 31.823 -0.736 0.000 0.992 443 V HN 0.969 nan 8.190 nan 0.000 0.449 444 Q N 3.185 122.853 119.800 -0.220 0.000 2.315 444 Q HA 0.564 4.904 4.340 0.000 0.000 0.273 444 Q C -1.940 173.938 176.000 -0.204 0.000 1.053 444 Q CA -0.646 55.063 55.803 -0.157 0.000 0.817 444 Q CB 2.600 31.296 28.738 -0.071 0.000 1.326 444 Q HN 0.749 nan 8.270 nan 0.000 0.423 445 L N 4.813 125.971 121.223 -0.108 0.000 2.272 445 L HA 0.397 4.737 4.340 0.000 0.000 0.289 445 L C 0.094 177.005 176.870 0.069 0.000 1.032 445 L CA -0.132 54.654 54.840 -0.091 0.000 0.810 445 L CB 0.826 42.810 42.059 -0.125 0.000 1.205 445 L HN 0.954 nan 8.230 nan 0.000 0.422 446 H N 3.002 122.071 119.070 -0.002 0.000 2.316 446 H HA 0.015 4.571 4.556 0.000 0.000 0.314 446 H C 1.668 177.015 175.328 0.031 0.000 1.057 446 H CA 0.659 56.719 56.048 0.021 0.000 1.402 446 H CB 0.290 30.073 29.762 0.036 0.000 1.443 446 H HN 0.865 nan 8.280 nan 0.000 0.559 447 G N 0.143 109.070 108.800 0.213 0.000 2.564 447 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 447 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 447 G C 0.116 174.991 174.900 -0.042 0.000 1.124 447 G CA 0.121 45.331 45.100 0.185 0.000 0.764 447 G HN 0.250 nan 8.290 nan 0.000 0.550 448 Y N 1.005 121.118 120.300 -0.312 0.000 2.496 448 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 448 Y C 1.278 177.094 175.900 -0.139 0.000 1.080 448 Y CA -0.379 57.519 58.100 -0.338 0.000 1.355 448 Y CB 0.857 39.146 38.460 -0.285 0.000 1.193 448 Y HN -0.050 nan 8.280 nan 0.000 0.523 449 M N 1.703 121.010 119.600 -0.488 0.000 2.638 449 M HA 0.091 4.571 4.480 0.000 0.000 0.256 449 M C 0.505 176.523 176.300 -0.470 0.000 1.282 449 M CA 0.320 55.416 55.300 -0.339 0.000 1.155 449 M CB -0.338 32.155 32.600 -0.179 0.000 1.345 449 M HN 0.513 nan 8.290 nan 0.000 0.523 450 E N 2.083 121.794 120.200 -0.816 0.000 2.468 450 E HA -0.078 4.272 4.350 0.000 0.000 0.263 450 E C 0.278 176.662 176.600 -0.360 0.000 1.192 450 E CA 0.374 56.430 56.400 -0.573 0.000 1.016 450 E CB 0.438 29.790 29.700 -0.579 0.000 0.980 450 E HN 0.100 nan 8.360 nan 0.000 0.467 451 N N 1.898 120.522 118.700 -0.127 0.000 3.040 451 N HA 0.048 4.788 4.740 0.000 0.000 0.305 451 N C -1.086 174.458 175.510 0.058 0.000 1.611 451 N CA 0.027 53.069 53.050 -0.014 0.000 1.049 451 N CB 0.052 38.528 38.487 -0.018 0.000 1.342 451 N HN 0.253 nan 8.380 nan 0.000 0.497 452 K N 1.370 121.866 120.400 0.161 0.000 2.513 452 K HA 0.447 4.767 4.320 0.000 0.000 0.251 452 K C -2.922 173.797 176.600 0.197 0.000 0.939 452 K CA -1.626 54.762 56.287 0.168 0.000 0.793 452 K CB 2.505 35.110 32.500 0.176 0.000 1.241 452 K HN 0.069 nan 8.250 nan 0.000 0.431 453 P HA 0.155 nan 4.420 nan 0.000 0.281 453 P C -0.716 176.574 177.300 -0.017 0.000 1.252 453 P CA -0.593 62.528 63.100 0.034 0.000 0.778 453 P CB 0.824 32.541 31.700 0.028 0.000 0.895 454 L N 2.499 123.662 121.223 -0.100 0.000 2.416 454 L HA 0.631 4.971 4.340 0.000 0.000 0.263 454 L C 1.268 178.102 176.870 -0.060 0.000 1.065 454 L CA -0.447 54.326 54.840 -0.112 0.000 0.798 454 L CB 0.453 42.368 42.059 -0.240 0.000 1.267 454 L HN 0.488 nan 8.230 nan 0.000 0.467 455 G N 0.915 109.698 108.800 -0.027 0.000 2.522 455 G HA2 0.466 4.426 3.960 0.000 0.000 0.318 455 G HA3 0.466 4.426 3.960 0.000 0.000 0.318 455 G C -0.977 173.922 174.900 -0.002 0.000 1.192 455 G CA -0.300 44.800 45.100 0.000 0.000 0.988 455 G HN 0.383 nan 8.290 nan 0.000 0.480 456 L N 2.124 123.342 121.223 -0.008 0.000 2.410 456 L HA 0.310 4.650 4.340 0.000 0.000 0.273 456 L C 0.305 177.219 176.870 0.075 0.000 1.144 456 L CA 0.127 54.972 54.840 0.008 0.000 0.863 456 L CB 0.641 42.692 42.059 -0.013 0.000 1.140 456 L HN 0.499 nan 8.230 nan 0.000 0.463 457 Q N 6.017 125.877 119.800 0.100 0.000 2.245 457 Q HA 0.574 4.914 4.340 0.000 0.000 0.256 457 Q C -1.148 174.977 176.000 0.207 0.000 0.942 457 Q CA -0.559 55.336 55.803 0.153 0.000 0.896 457 Q CB 2.465 31.298 28.738 0.159 0.000 1.272 457 Q HN 0.617 nan 8.270 nan 0.000 0.442 458 I N 3.349 124.031 120.570 0.187 0.000 2.466 458 I HA 0.502 4.672 4.170 0.000 0.000 0.289 458 I C -0.838 175.339 176.117 0.100 0.000 1.026 458 I CA -0.862 60.478 61.300 0.066 0.000 1.078 458 I CB 0.986 39.060 38.000 0.122 0.000 1.249 458 I HN 0.552 nan 8.210 nan 0.000 0.429 459 F N 5.667 125.542 119.950 -0.125 0.000 2.645 459 F HA 0.673 5.200 4.527 0.000 0.000 0.310 459 F C -1.521 174.205 175.800 -0.123 0.000 1.102 459 F CA -1.210 56.742 58.000 -0.080 0.000 0.952 459 F CB 1.050 40.032 39.000 -0.030 0.000 1.326 459 F HN 0.009 nan 8.300 nan 0.000 0.456 460 I N 2.438 123.068 120.570 0.100 0.000 2.342 460 I HA 0.542 4.712 4.170 0.000 0.000 0.291 460 I C 0.561 176.776 176.117 0.162 0.000 1.010 460 I CA -0.153 61.141 61.300 -0.011 0.000 1.308 460 I CB 0.444 38.465 38.000 0.034 0.000 1.400 460 I HN 0.921 nan 8.210 nan 0.000 0.488 461 G N 4.115 112.916 108.800 0.002 0.000 2.788 461 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 461 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 461 G C -0.359 174.623 174.900 0.137 0.000 1.305 461 G CA -0.449 44.736 45.100 0.143 0.000 1.005 461 G HN 0.573 nan 8.290 nan 0.000 0.496 462 T N -2.367 112.254 114.554 0.111 0.000 2.918 462 T HA 0.502 4.852 4.350 0.000 0.000 0.302 462 T C 1.082 175.806 174.700 0.039 0.000 1.045 462 T CA 0.532 62.671 62.100 0.066 0.000 1.114 462 T CB 1.639 70.486 68.868 -0.035 0.000 0.965 462 T HN 0.993 nan 8.240 nan 0.000 0.540 463 A N 2.401 125.248 122.820 0.046 0.000 1.970 463 A HA 0.273 4.593 4.320 0.000 0.000 0.204 463 A C 1.150 178.736 177.584 0.004 0.000 1.325 463 A CA 0.021 52.063 52.037 0.008 0.000 0.767 463 A CB -0.101 18.898 19.000 -0.003 0.000 0.949 463 A HN 0.843 nan 8.150 nan 0.000 0.481 464 D N 0.155 120.564 120.400 0.015 0.000 2.376 464 D HA 0.282 4.922 4.640 0.000 0.000 0.281 464 D C 0.538 176.840 176.300 0.004 0.000 1.215 464 D CA 0.484 54.489 54.000 0.010 0.000 1.062 464 D CB -0.265 40.547 40.800 0.019 0.000 1.124 464 D HN 0.620 nan 8.370 nan 0.000 0.550 465 E N -0.543 119.660 120.200 0.004 0.000 3.900 465 E HA -0.351 3.999 4.350 0.000 0.000 0.233 465 E C -0.239 176.362 176.600 0.000 0.000 1.517 465 E CA 0.552 56.952 56.400 0.001 0.000 2.421 465 E CB -0.289 29.409 29.700 -0.003 0.000 2.116 465 E HN 0.301 nan 8.360 nan 0.000 0.445 466 R N 0.274 120.775 120.500 0.000 0.000 3.189 466 R HA 0.471 4.811 4.340 0.000 0.000 0.222 466 R C -1.518 174.784 176.300 0.004 0.000 1.735 466 R CA 0.205 56.306 56.100 0.002 0.000 1.129 466 R CB 0.054 30.354 30.300 0.001 0.000 1.549 466 R HN 0.570 nan 8.270 nan 0.000 0.525 467 I N 3.562 124.136 120.570 0.007 0.000 2.746 467 I HA 0.064 4.234 4.170 0.000 0.000 0.308 467 I C -0.355 175.778 176.117 0.025 0.000 1.626 467 I CA -0.835 60.473 61.300 0.013 0.000 0.770 467 I CB 1.092 39.098 38.000 0.010 0.000 1.980 467 I HN 0.241 nan 8.210 nan 0.000 0.563 468 L N 4.576 125.815 121.223 0.028 0.000 3.176 468 L HA -0.160 4.180 4.340 0.000 0.000 0.334 468 L C 0.225 177.151 176.870 0.094 0.000 1.074 468 L CA 1.907 56.776 54.840 0.047 0.000 0.865 468 L CB -0.765 41.318 42.059 0.039 0.000 1.320 468 L HN 0.715 nan 8.230 nan 0.000 0.553 469 K N 4.974 125.439 120.400 0.108 0.000 2.533 469 K HA 0.705 5.025 4.320 0.000 0.000 0.272 469 K C -2.904 173.811 176.600 0.191 0.000 0.985 469 K CA -2.064 54.306 56.287 0.139 0.000 0.876 469 K CB 1.241 33.775 32.500 0.057 0.000 1.452 469 K HN 0.104 nan 8.250 nan 0.000 0.439 470 P HA -0.129 nan 4.420 nan 0.000 0.261 470 P C -1.028 176.358 177.300 0.144 0.000 1.173 470 P CA 0.297 63.517 63.100 0.200 0.000 0.760 470 P CB 0.180 31.871 31.700 -0.015 0.000 0.783 471 H N 3.214 122.354 119.070 0.116 0.000 2.722 471 H HA 0.229 4.785 4.556 0.000 0.000 0.328 471 H C 1.088 176.402 175.328 -0.024 0.000 1.067 471 H CA -0.004 56.097 56.048 0.089 0.000 1.447 471 H CB 1.050 30.929 29.762 0.194 0.000 1.469 471 H HN 0.436 nan 8.280 nan 0.000 0.544 472 A N 4.678 127.475 122.820 -0.038 0.000 2.119 472 A HA -0.062 4.258 4.320 0.000 0.000 0.216 472 A C 0.871 178.165 177.584 -0.482 0.000 1.152 472 A CA 0.517 52.324 52.037 -0.384 0.000 0.708 472 A CB -0.223 18.321 19.000 -0.761 0.000 0.805 472 A HN 0.534 nan 8.150 nan 0.000 0.460 473 F N -2.447 117.692 119.950 0.314 0.000 2.654 473 F HA 0.416 4.943 4.527 0.000 0.000 0.303 473 F C -0.487 174.977 175.800 -0.560 0.000 1.099 473 F CA -0.547 57.383 58.000 -0.116 0.000 1.270 473 F CB -0.008 38.913 39.000 -0.131 0.000 1.024 473 F HN 0.078 nan 8.300 nan 0.000 0.548 474 Y N 0.036 120.322 120.300 -0.024 0.000 2.504 474 Y HA 0.598 5.148 4.550 0.000 0.000 0.344 474 Y C -0.449 175.424 175.900 -0.044 0.000 1.023 474 Y CA -1.357 56.672 58.100 -0.118 0.000 1.020 474 Y CB 1.787 40.086 38.460 -0.268 0.000 1.282 474 Y HN -0.198 nan 8.280 nan 0.000 0.454 475 Q N 2.004 121.873 119.800 0.115 0.000 2.331 475 Q HA 0.470 4.810 4.340 0.000 0.000 0.272 475 Q C -0.725 175.332 176.000 0.095 0.000 1.062 475 Q CA -0.985 54.871 55.803 0.089 0.000 0.806 475 Q CB 3.085 31.851 28.738 0.046 0.000 1.312 475 Q HN 0.692 nan 8.270 nan 0.000 0.431 476 V N -0.118 119.853 119.914 0.095 0.000 2.999 476 V HA 0.209 4.329 4.120 0.000 0.000 0.307 476 V C -0.148 176.031 176.094 0.141 0.000 1.084 476 V CA 0.067 62.425 62.300 0.096 0.000 1.155 476 V CB 0.772 32.645 31.823 0.083 0.000 0.975 476 V HN 0.771 nan 8.190 nan 0.000 0.490 477 H N 4.399 123.518 119.070 0.082 0.000 2.547 477 H HA 0.533 5.089 4.556 0.000 0.000 0.342 477 H C -0.528 174.866 175.328 0.111 0.000 1.048 477 H CA -1.009 55.114 56.048 0.125 0.000 1.204 477 H CB 1.534 31.430 29.762 0.223 0.000 1.493 477 H HN 0.917 nan 8.280 nan 0.000 0.511 478 R N 4.427 124.883 120.500 -0.072 0.000 2.351 478 R HA 0.166 4.506 4.340 0.000 0.000 0.321 478 R C 0.072 176.345 176.300 -0.045 0.000 1.182 478 R CA -0.734 55.375 56.100 0.015 0.000 1.011 478 R CB -1.836 28.580 30.300 0.193 0.000 1.048 478 R HN 0.430 nan 8.270 nan 0.000 0.490 479 I N -0.814 119.770 120.570 0.022 0.000 2.556 479 I HA 0.216 4.386 4.170 0.000 0.000 0.284 479 I C 0.198 176.194 176.117 -0.203 0.000 1.114 479 I CA -0.196 61.108 61.300 0.007 0.000 1.418 479 I CB 0.970 38.984 38.000 0.024 0.000 1.394 479 I HN 0.618 nan 8.210 nan 0.000 0.552 480 T N 2.694 117.153 114.554 -0.157 0.000 3.855 480 T HA 0.436 4.786 4.350 0.000 0.000 0.306 480 T C 0.719 175.349 174.700 -0.117 0.000 1.575 480 T CA -0.390 61.586 62.100 -0.207 0.000 1.214 480 T CB -0.805 67.994 68.868 -0.114 0.000 1.262 480 T HN 0.995 nan 8.240 nan 0.000 0.883 481 G N 1.930 110.657 108.800 -0.123 0.000 2.734 481 G HA2 0.093 4.053 3.960 0.000 0.000 0.287 481 G HA3 0.093 4.053 3.960 0.000 0.000 0.287 481 G C 0.936 175.803 174.900 -0.054 0.000 0.728 481 G CA -0.701 44.356 45.100 -0.071 0.000 1.999 481 G HN 0.646 nan 8.290 nan 0.000 0.535 482 K N 0.663 121.041 120.400 -0.038 0.000 2.242 482 K HA -0.158 4.162 4.320 0.000 0.000 0.206 482 K C 1.745 178.336 176.600 -0.015 0.000 1.045 482 K CA 2.030 58.304 56.287 -0.022 0.000 0.930 482 K CB 0.148 32.641 32.500 -0.012 0.000 0.726 482 K HN 0.530 nan 8.250 nan 0.000 0.462 483 T N -1.688 112.857 114.554 -0.015 0.000 3.467 483 T HA 0.011 4.361 4.350 0.000 0.000 0.258 483 T C 1.633 176.328 174.700 -0.009 0.000 0.999 483 T CA 0.061 62.157 62.100 -0.008 0.000 1.148 483 T CB -0.197 68.671 68.868 -0.001 0.000 1.186 483 T HN -0.166 nan 8.240 nan 0.000 0.401 484 V N 2.373 122.284 119.914 -0.005 0.000 2.527 484 V HA -0.136 3.984 4.120 0.000 0.000 0.255 484 V C 1.593 177.673 176.094 -0.024 0.000 1.081 484 V CA 1.586 63.887 62.300 0.001 0.000 1.092 484 V CB -1.069 30.763 31.823 0.015 0.000 0.673 484 V HN 0.491 nan 8.190 nan 0.000 0.470 485 T N 0.080 114.607 114.554 -0.045 0.000 2.853 485 T HA 0.072 4.422 4.350 0.000 0.000 0.298 485 T C 1.132 175.803 174.700 -0.048 0.000 0.978 485 T CA 0.726 62.784 62.100 -0.070 0.000 1.152 485 T CB 0.762 69.579 68.868 -0.086 0.000 0.914 485 T HN 0.500 nan 8.240 nan 0.000 0.539 486 T N 3.734 118.254 114.554 -0.056 0.000 3.001 486 T HA 0.166 4.516 4.350 0.000 0.000 0.251 486 T C 0.437 175.125 174.700 -0.020 0.000 1.040 486 T CA 0.113 62.195 62.100 -0.030 0.000 0.985 486 T CB 0.441 69.294 68.868 -0.025 0.000 1.011 486 T HN 0.591 nan 8.240 nan 0.000 0.509 487 T N 1.741 116.279 114.554 -0.026 0.000 2.863 487 T HA 0.513 4.863 4.350 0.000 0.000 0.285 487 T C -0.027 174.696 174.700 0.038 0.000 1.009 487 T CA -0.629 61.472 62.100 0.003 0.000 0.989 487 T CB 1.946 70.812 68.868 -0.003 0.000 1.004 487 T HN -0.045 nan 8.240 nan 0.000 0.455 488 S N 1.694 117.437 115.700 0.072 0.000 2.608 488 S HA 0.576 5.046 4.470 0.000 0.000 0.261 488 S C -0.660 174.083 174.600 0.238 0.000 1.314 488 S CA -0.579 57.709 58.200 0.146 0.000 0.992 488 S CB 0.117 63.380 63.200 0.105 0.000 0.935 488 S HN 0.749 nan 8.310 nan 0.000 0.564 489 Y N -1.020 119.283 120.300 0.005 0.000 2.689 489 Y HA 0.820 5.370 4.550 0.000 0.000 0.333 489 Y C -0.949 174.956 175.900 0.008 0.000 1.190 489 Y CA -1.594 56.511 58.100 0.009 0.000 1.063 489 Y CB 0.928 39.393 38.460 0.009 0.000 1.294 489 Y HN 0.699 nan 8.280 nan 0.000 0.466 490 E N 1.268 121.261 120.200 -0.344 0.000 2.375 490 E HA 0.390 4.740 4.350 0.000 0.000 0.280 490 E C -2.121 174.329 176.600 -0.249 0.000 0.972 490 E CA -0.942 55.211 56.400 -0.410 0.000 0.782 490 E CB 2.449 32.042 29.700 -0.179 0.000 1.229 490 E HN 0.720 nan 8.360 nan 0.000 0.439 491 K N 4.168 124.429 120.400 -0.233 0.000 2.450 491 K HA 0.487 4.807 4.320 0.000 0.000 0.257 491 K C -0.582 175.974 176.600 -0.074 0.000 0.953 491 K CA -0.335 55.890 56.287 -0.103 0.000 0.844 491 K CB 0.886 33.334 32.500 -0.086 0.000 1.103 491 K HN 0.388 nan 8.250 nan 0.000 0.429 492 I N 2.242 122.786 120.570 -0.043 0.000 3.861 492 I HA 0.524 4.694 4.170 0.000 0.000 0.262 492 I C 0.152 176.240 176.117 -0.049 0.000 1.269 492 I CA -1.138 60.134 61.300 -0.047 0.000 1.140 492 I CB 1.386 39.363 38.000 -0.038 0.000 1.424 492 I HN 0.350 nan 8.210 nan 0.000 0.527 493 V N -3.018 116.855 119.914 -0.068 0.000 3.157 493 V HA 0.933 5.053 4.120 0.000 0.000 0.312 493 V C -0.152 175.869 176.094 -0.123 0.000 1.502 493 V CA -0.161 62.090 62.300 -0.082 0.000 0.997 493 V CB 0.898 32.677 31.823 -0.074 0.000 1.053 493 V HN 1.107 nan 8.190 nan 0.000 0.482 494 G N 0.727 109.450 108.800 -0.129 0.000 2.325 494 G HA2 -0.019 3.941 3.960 0.000 0.000 0.214 494 G HA3 -0.019 3.941 3.960 0.000 0.000 0.214 494 G C 0.232 175.045 174.900 -0.146 0.000 1.087 494 G CA 0.720 45.719 45.100 -0.169 0.000 0.811 494 G HN 1.828 nan 8.290 nan 0.000 0.486 495 N N -1.599 117.036 118.700 -0.109 0.000 2.924 495 N HA -0.253 4.487 4.740 0.000 0.000 0.210 495 N C 0.488 175.949 175.510 -0.082 0.000 0.902 495 N CA 2.347 55.343 53.050 -0.090 0.000 1.061 495 N CB -1.150 37.280 38.487 -0.096 0.000 0.985 495 N HN 1.414 nan 8.380 nan 0.000 0.600 496 T N -0.705 113.793 114.554 -0.095 0.000 2.861 496 T HA 0.545 4.895 4.350 0.000 0.000 0.287 496 T C -0.513 174.154 174.700 -0.054 0.000 1.003 496 T CA -0.851 61.208 62.100 -0.068 0.000 0.977 496 T CB 2.350 71.165 68.868 -0.088 0.000 0.996 496 T HN 0.137 nan 8.240 nan 0.000 0.448 497 K N 1.984 122.378 120.400 -0.010 0.000 2.298 497 K HA 0.537 4.857 4.320 0.000 0.000 0.280 497 K C -0.684 175.944 176.600 0.046 0.000 1.032 497 K CA -0.650 55.641 56.287 0.007 0.000 0.958 497 K CB 1.102 33.613 32.500 0.017 0.000 0.978 497 K HN 0.459 nan 8.250 nan 0.000 0.472 498 V N 4.459 124.397 119.914 0.040 0.000 2.656 498 V HA 0.346 4.466 4.120 0.000 0.000 0.307 498 V C -0.257 175.887 176.094 0.083 0.000 1.051 498 V CA -0.977 61.379 62.300 0.093 0.000 0.893 498 V CB 1.717 33.585 31.823 0.076 0.000 0.999 498 V HN 0.627 nan 8.190 nan 0.000 0.426 499 L N 3.427 124.719 121.223 0.115 0.000 2.307 499 L HA 0.594 4.934 4.340 0.000 0.000 0.282 499 L C 0.017 176.954 176.870 0.111 0.000 1.051 499 L CA -0.192 54.716 54.840 0.113 0.000 0.804 499 L CB 1.687 43.831 42.059 0.141 0.000 1.197 499 L HN 0.757 nan 8.230 nan 0.000 0.431 500 E N 4.260 124.508 120.200 0.080 0.000 2.182 500 E HA 0.417 4.767 4.350 0.000 0.000 0.258 500 E C -1.257 175.383 176.600 0.066 0.000 0.879 500 E CA -0.778 55.665 56.400 0.071 0.000 0.754 500 E CB 1.428 31.154 29.700 0.043 0.000 1.162 500 E HN 0.459 nan 8.360 nan 0.000 0.419 501 I N 1.931 122.545 120.570 0.072 0.000 2.648 501 I HA 0.650 4.820 4.170 0.000 0.000 0.304 501 I C -2.618 173.516 176.117 0.028 0.000 1.009 501 I CA -2.880 58.455 61.300 0.060 0.000 1.114 501 I CB 1.356 39.393 38.000 0.061 0.000 1.293 501 I HN 0.229 nan 8.210 nan 0.000 0.449 502 P HA 0.274 nan 4.420 nan 0.000 0.285 502 P C -1.090 176.201 177.300 -0.015 0.000 1.259 502 P CA -0.204 62.898 63.100 0.003 0.000 0.794 502 P CB 1.507 33.213 31.700 0.010 0.000 0.940 503 L N 3.573 124.776 121.223 -0.035 0.000 2.283 503 L HA 0.307 4.647 4.340 0.000 0.000 0.281 503 L C 0.440 177.290 176.870 -0.035 0.000 1.033 503 L CA -0.286 54.522 54.840 -0.053 0.000 0.848 503 L CB 0.580 42.580 42.059 -0.098 0.000 1.226 503 L HN 0.336 nan 8.230 nan 0.000 0.429 504 E N 5.316 125.512 120.200 -0.008 0.000 2.191 504 E HA 0.259 4.609 4.350 0.000 0.000 0.274 504 E C -1.686 174.936 176.600 0.035 0.000 0.948 504 E CA -1.828 54.583 56.400 0.018 0.000 0.802 504 E CB 1.661 31.372 29.700 0.018 0.000 1.137 504 E HN 0.334 nan 8.360 nan 0.000 0.397 505 P HA -0.164 nan 4.420 nan 0.000 0.222 505 P C 0.503 177.826 177.300 0.038 0.000 1.147 505 P CA 1.005 64.147 63.100 0.070 0.000 0.790 505 P CB 0.369 32.120 31.700 0.085 0.000 0.780 506 K N 0.844 121.262 120.400 0.029 0.000 2.113 506 K HA -0.147 4.173 4.320 0.000 0.000 0.208 506 K C 1.260 177.870 176.600 0.016 0.000 1.047 506 K CA 1.546 57.844 56.287 0.019 0.000 0.928 506 K CB -1.089 31.421 32.500 0.016 0.000 0.716 506 K HN 0.262 nan 8.250 nan 0.000 0.446 507 N N 0.187 118.897 118.700 0.017 0.000 2.251 507 N HA 0.091 4.831 4.740 0.000 0.000 0.217 507 N C -0.922 174.598 175.510 0.018 0.000 1.124 507 N CA -0.027 53.030 53.050 0.013 0.000 0.843 507 N CB 0.191 38.683 38.487 0.007 0.000 1.024 507 N HN 0.237 nan 8.380 nan 0.000 0.501 508 N N 1.012 119.727 118.700 0.025 0.000 2.783 508 N HA -0.184 4.556 4.740 0.000 0.000 0.247 508 N C -0.677 174.863 175.510 0.049 0.000 1.089 508 N CA -0.041 53.029 53.050 0.034 0.000 0.690 508 N CB -0.436 38.065 38.487 0.023 0.000 0.991 508 N HN 0.054 nan 8.380 nan 0.000 0.552 509 M N -1.339 118.288 119.600 0.045 0.000 2.206 509 M HA -0.239 4.241 4.480 0.000 0.000 0.197 509 M C 0.140 176.438 176.300 -0.002 0.000 0.375 509 M CA 1.480 56.794 55.300 0.023 0.000 0.410 509 M CB -2.057 30.572 32.600 0.048 0.000 1.204 509 M HN 0.421 nan 8.290 nan 0.000 0.932 510 R N -0.209 120.287 120.500 -0.006 0.000 2.711 510 R HA 0.837 5.177 4.340 0.000 0.000 0.284 510 R C -0.637 175.637 176.300 -0.044 0.000 0.968 510 R CA 0.049 56.135 56.100 -0.023 0.000 0.924 510 R CB 1.760 32.060 30.300 0.000 0.000 1.162 510 R HN 0.367 nan 8.270 nan 0.000 0.465 511 A N 1.928 124.702 122.820 -0.077 0.000 2.398 511 A HA 0.467 4.787 4.320 0.000 0.000 0.301 511 A C -1.118 176.415 177.584 -0.085 0.000 1.041 511 A CA -0.653 51.337 52.037 -0.079 0.000 0.711 511 A CB 1.912 20.851 19.000 -0.102 0.000 1.240 511 A HN 0.634 nan 8.150 nan 0.000 0.420 512 T N 3.584 118.108 114.554 -0.049 0.000 2.744 512 T HA 0.408 4.758 4.350 0.000 0.000 0.291 512 T C 0.090 174.763 174.700 -0.045 0.000 0.957 512 T CA -0.131 61.950 62.100 -0.031 0.000 1.002 512 T CB 0.279 69.145 68.868 -0.003 0.000 0.919 512 T HN 0.403 nan 8.240 nan 0.000 0.468 513 I N 5.083 125.634 120.570 -0.031 0.000 2.268 513 I HA 0.237 4.407 4.170 0.000 0.000 0.290 513 I C 0.356 176.433 176.117 -0.066 0.000 1.125 513 I CA -0.622 60.670 61.300 -0.014 0.000 1.236 513 I CB -0.099 37.935 38.000 0.056 0.000 1.469 513 I HN 0.702 nan 8.210 nan 0.000 0.512 514 D N 2.406 122.680 120.400 -0.210 0.000 2.599 514 D HA 0.049 4.689 4.640 0.000 0.000 0.249 514 D C 0.968 177.126 176.300 -0.237 0.000 1.313 514 D CA -0.240 53.466 54.000 -0.490 0.000 0.815 514 D CB -0.375 39.795 40.800 -1.050 0.000 1.077 514 D HN 0.464 nan 8.370 nan 0.000 0.492 515 C N -1.435 117.806 119.300 -0.097 0.000 3.125 515 C HA 0.856 5.316 4.460 0.000 0.000 0.284 515 C C 0.730 175.732 174.990 0.019 0.000 1.386 515 C CA -0.553 58.433 59.018 -0.053 0.000 1.763 515 C CB -0.930 26.784 27.740 -0.044 0.000 2.377 515 C HN 0.347 nan 8.230 nan 0.000 0.620 516 A N 1.056 123.899 122.820 0.039 0.000 2.258 516 A HA 0.769 5.089 4.320 0.000 0.000 0.316 516 A C 0.464 178.089 177.584 0.069 0.000 1.279 516 A CA 0.494 52.573 52.037 0.071 0.000 0.876 516 A CB 0.196 19.238 19.000 0.069 0.000 1.170 516 A HN 0.778 nan 8.150 nan 0.000 0.520 517 G N 0.543 109.433 108.800 0.151 0.000 2.795 517 G HA2 0.656 4.616 3.960 0.000 0.000 0.267 517 G HA3 0.656 4.616 3.960 0.000 0.000 0.267 517 G C -0.623 174.360 174.900 0.138 0.000 1.362 517 G CA -0.674 44.536 45.100 0.184 0.000 1.048 517 G HN 0.661 nan 8.290 nan 0.000 0.547 518 I N 0.781 121.449 120.570 0.163 0.000 2.560 518 I HA 0.181 4.351 4.170 0.000 0.000 0.278 518 I C -0.892 175.148 176.117 -0.127 0.000 1.089 518 I CA -0.447 60.881 61.300 0.047 0.000 1.086 518 I CB 1.704 39.697 38.000 -0.012 0.000 1.202 518 I HN 0.259 nan 8.210 nan 0.000 0.471 519 L N 6.470 127.581 121.223 -0.185 0.000 2.436 519 L HA 0.417 4.757 4.340 0.000 0.000 0.265 519 L C -0.094 176.613 176.870 -0.272 0.000 1.168 519 L CA 0.281 54.852 54.840 -0.449 0.000 0.815 519 L CB 0.837 42.822 42.059 -0.123 0.000 1.109 519 L HN 0.560 nan 8.230 nan 0.000 0.462 520 K N 4.411 124.530 120.400 -0.467 0.000 2.535 520 K HA 0.498 4.818 4.320 0.000 0.000 0.253 520 K C -1.291 175.008 176.600 -0.503 0.000 0.953 520 K CA -0.494 55.416 56.287 -0.628 0.000 0.863 520 K CB 0.704 32.674 32.500 -0.883 0.000 1.111 520 K HN 0.713 nan 8.250 nan 0.000 0.431 521 L N 3.054 124.092 121.223 -0.308 0.000 2.472 521 L HA 0.314 4.654 4.340 0.000 0.000 0.260 521 L C 0.552 177.386 176.870 -0.059 0.000 1.209 521 L CA -0.512 54.260 54.840 -0.113 0.000 0.817 521 L CB 0.438 42.480 42.059 -0.028 0.000 1.106 521 L HN 0.557 nan 8.230 nan 0.000 0.479 522 R N 1.237 121.764 120.500 0.045 0.000 2.210 522 R HA 0.101 4.441 4.340 0.000 0.000 0.338 522 R C 1.031 177.384 176.300 0.088 0.000 1.062 522 R CA 0.005 56.156 56.100 0.086 0.000 0.902 522 R CB 0.240 30.602 30.300 0.103 0.000 1.050 522 R HN 0.580 nan 8.270 nan 0.000 0.461 523 N N 2.102 120.810 118.700 0.013 0.000 2.161 523 N HA -0.404 4.336 4.740 0.000 0.000 0.199 523 N C 1.618 177.171 175.510 0.071 0.000 0.990 523 N CA 2.004 55.018 53.050 -0.061 0.000 0.902 523 N CB -0.165 38.200 38.487 -0.202 0.000 1.074 523 N HN 0.649 nan 8.380 nan 0.000 0.556 524 A N 1.605 124.449 122.820 0.041 0.000 1.851 524 A HA -0.236 4.084 4.320 0.000 0.000 0.216 524 A C 1.727 179.356 177.584 0.076 0.000 1.195 524 A CA 2.073 54.141 52.037 0.051 0.000 0.622 524 A CB -0.747 18.272 19.000 0.031 0.000 0.831 524 A HN 0.257 nan 8.150 nan 0.000 0.444 525 D N -0.209 120.235 120.400 0.072 0.000 2.220 525 D HA -0.182 4.458 4.640 0.000 0.000 0.198 525 D C 1.759 178.105 176.300 0.078 0.000 1.001 525 D CA 1.335 55.375 54.000 0.066 0.000 0.875 525 D CB -0.234 40.602 40.800 0.060 0.000 0.921 525 D HN 0.391 nan 8.370 nan 0.000 0.454 526 I N 0.810 121.462 120.570 0.137 0.000 2.368 526 I HA -0.099 4.071 4.170 0.000 0.000 0.238 526 I C 2.136 178.326 176.117 0.121 0.000 1.076 526 I CA 0.670 62.048 61.300 0.130 0.000 1.397 526 I CB -1.153 36.978 38.000 0.220 0.000 1.141 526 I HN -0.010 nan 8.210 nan 0.000 0.430 527 E N 0.933 121.257 120.200 0.206 0.000 2.333 527 E HA -0.212 4.138 4.350 0.000 0.000 0.200 527 E C 1.955 178.602 176.600 0.077 0.000 1.010 527 E CA 0.548 57.037 56.400 0.148 0.000 0.841 527 E CB -0.043 29.749 29.700 0.154 0.000 0.757 527 E HN 0.264 nan 8.360 nan 0.000 0.508 528 L N 1.525 122.787 121.223 0.066 0.000 2.554 528 L HA 0.015 4.355 4.340 0.000 0.000 0.226 528 L C 0.679 177.565 176.870 0.026 0.000 1.137 528 L CA 0.707 55.571 54.840 0.040 0.000 0.863 528 L CB -0.308 41.774 42.059 0.037 0.000 0.985 528 L HN 0.043 nan 8.230 nan 0.000 0.451 529 R N 0.711 121.224 120.500 0.022 0.000 2.312 529 R HA 0.240 4.580 4.340 0.000 0.000 0.311 529 R C -0.129 176.171 176.300 -0.000 0.000 1.004 529 R CA -0.859 55.244 56.100 0.005 0.000 0.902 529 R CB 1.004 31.300 30.300 -0.006 0.000 1.073 529 R HN -0.195 nan 8.270 nan 0.000 0.457 530 K N 2.222 122.620 120.400 -0.003 0.000 2.440 530 K HA 0.016 4.336 4.320 0.000 0.000 0.275 530 K C 0.735 177.328 176.600 -0.011 0.000 1.082 530 K CA 1.787 58.071 56.287 -0.005 0.000 1.135 530 K CB -0.107 32.390 32.500 -0.006 0.000 0.864 530 K HN 0.894 nan 8.250 nan 0.000 0.479 531 G N 3.421 112.215 108.800 -0.009 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 -0.523 174.368 174.900 -0.015 0.000 1.206 531 G CA -0.393 44.698 45.100 -0.015 0.000 0.827 531 G HN 0.578 nan 8.290 nan 0.000 0.511 532 E N 1.866 122.054 120.200 -0.020 0.000 2.415 532 E HA 0.402 4.752 4.350 0.000 0.000 0.263 532 E C 1.428 178.032 176.600 0.008 0.000 0.995 532 E CA 0.956 57.343 56.400 -0.022 0.000 0.915 532 E CB 1.296 30.970 29.700 -0.043 0.000 0.951 532 E HN 0.644 nan 8.360 nan 0.000 0.449 533 T N -1.042 113.518 114.554 0.011 0.000 2.975 533 T HA 0.078 4.428 4.350 0.000 0.000 0.261 533 T C 0.507 175.239 174.700 0.054 0.000 0.984 533 T CA -0.426 61.691 62.100 0.029 0.000 0.911 533 T CB 0.438 69.315 68.868 0.016 0.000 1.127 533 T HN 0.181 nan 8.240 nan 0.000 0.514 534 D N 1.971 122.408 120.400 0.061 0.000 2.358 534 D HA 0.374 5.014 4.640 0.000 0.000 0.244 534 D C 0.123 176.573 176.300 0.250 0.000 1.163 534 D CA -0.473 53.595 54.000 0.113 0.000 0.945 534 D CB 1.095 41.939 40.800 0.073 0.000 1.152 534 D HN 0.600 nan 8.370 nan 0.000 0.451 535 I N -1.996 118.731 120.570 0.261 0.000 2.646 535 I HA 0.559 4.729 4.170 0.000 0.000 0.299 535 I C 1.019 177.132 176.117 -0.006 0.000 1.036 535 I CA -0.944 60.471 61.300 0.193 0.000 1.074 535 I CB 2.087 40.118 38.000 0.052 0.000 1.258 535 I HN 0.333 nan 8.210 nan 0.000 0.430 536 G N 3.808 112.183 108.800 -0.708 0.000 2.395 536 G HA2 -0.017 3.943 3.960 0.000 0.000 0.214 536 G HA3 -0.017 3.943 3.960 0.000 0.000 0.214 536 G C 0.846 175.512 174.900 -0.390 0.000 1.177 536 G CA -0.205 44.184 45.100 -1.184 0.000 0.794 536 G HN 0.640 nan 8.290 nan 0.000 0.532 537 R N 0.898 121.244 120.500 -0.258 0.000 2.489 537 R HA -0.093 4.247 4.340 0.000 0.000 0.287 537 R C 0.735 177.003 176.300 -0.054 0.000 0.902 537 R CA 0.887 56.917 56.100 -0.117 0.000 1.136 537 R CB -0.037 30.217 30.300 -0.075 0.000 0.872 537 R HN 0.416 nan 8.270 nan 0.000 0.421 538 K N 0.591 120.977 120.400 -0.024 0.000 3.445 538 K HA -0.315 4.005 4.320 0.000 0.000 0.316 538 K C -0.070 176.555 176.600 0.040 0.000 1.278 538 K CA 1.827 58.120 56.287 0.010 0.000 0.976 538 K CB -0.669 31.836 32.500 0.009 0.000 1.238 538 K HN 0.596 nan 8.250 nan 0.000 0.430 539 N N 1.025 119.758 118.700 0.055 0.000 2.817 539 N HA 0.082 4.822 4.740 0.000 0.000 0.234 539 N C -0.163 175.504 175.510 0.261 0.000 1.066 539 N CA 0.267 53.404 53.050 0.144 0.000 0.926 539 N CB 0.800 39.385 38.487 0.162 0.000 1.176 539 N HN 0.169 nan 8.380 nan 0.000 0.506 540 T N -0.637 114.039 114.554 0.203 0.000 3.296 540 T HA 0.364 4.714 4.350 0.000 0.000 0.285 540 T C 0.319 175.048 174.700 0.048 0.000 1.014 540 T CA -0.593 61.640 62.100 0.221 0.000 0.920 540 T CB -0.022 68.953 68.868 0.178 0.000 1.143 540 T HN 0.135 nan 8.240 nan 0.000 0.522 541 R N 0.545 121.090 120.500 0.074 0.000 2.536 541 R HA 0.829 5.169 4.340 0.000 0.000 0.279 541 R C -0.909 175.365 176.300 -0.043 0.000 1.001 541 R CA -0.608 55.479 56.100 -0.022 0.000 1.027 541 R CB 1.985 32.291 30.300 0.009 0.000 1.096 541 R HN 0.165 nan 8.270 nan 0.000 0.502 542 V N 1.679 121.510 119.914 -0.138 0.000 3.188 542 V HA 0.491 4.611 4.120 0.000 0.000 0.305 542 V C -0.712 175.301 176.094 -0.135 0.000 1.232 542 V CA -0.913 61.294 62.300 -0.154 0.000 1.043 542 V CB 3.098 34.665 31.823 -0.427 0.000 1.068 542 V HN 0.671 nan 8.190 nan 0.000 0.439 543 R N 1.543 121.963 120.500 -0.133 0.000 2.574 543 R HA 0.588 4.928 4.340 0.000 0.000 0.288 543 R C -1.481 174.653 176.300 -0.276 0.000 1.004 543 R CA -0.775 55.225 56.100 -0.167 0.000 0.895 543 R CB 2.134 32.358 30.300 -0.128 0.000 1.191 543 R HN 0.538 nan 8.270 nan 0.000 0.444 544 L N 3.463 124.489 121.223 -0.328 0.000 2.410 544 L HA 0.261 4.601 4.340 0.000 0.000 0.273 544 L C -0.283 176.091 176.870 -0.827 0.000 1.152 544 L CA -0.293 54.208 54.840 -0.565 0.000 0.855 544 L CB 1.031 42.781 42.059 -0.514 0.000 1.129 544 L HN 0.263 nan 8.230 nan 0.000 0.463 545 V N 4.090 123.358 119.914 -1.076 0.000 2.448 545 V HA 0.439 4.559 4.120 0.000 0.000 0.295 545 V C -0.465 175.010 176.094 -1.032 0.000 1.025 545 V CA -0.539 61.120 62.300 -1.069 0.000 0.859 545 V CB 1.502 32.440 31.823 -1.475 0.000 0.988 545 V HN 0.345 nan 8.190 nan 0.000 0.431 546 F N 3.521 123.326 119.950 -0.242 0.000 2.495 546 F HA 0.777 5.304 4.527 0.000 0.000 0.327 546 F C 0.404 176.158 175.800 -0.078 0.000 1.103 546 F CA -0.730 57.193 58.000 -0.129 0.000 0.949 546 F CB 1.888 40.824 39.000 -0.106 0.000 1.142 546 F HN 0.262 nan 8.300 nan 0.000 0.457 547 R N 1.218 121.801 120.500 0.139 0.000 2.698 547 R HA 0.846 5.186 4.340 0.000 0.000 0.275 547 R C -1.697 174.541 176.300 -0.104 0.000 1.001 547 R CA -1.114 54.991 56.100 0.008 0.000 0.896 547 R CB 2.940 33.248 30.300 0.014 0.000 1.218 547 R HN 0.538 nan 8.270 nan 0.000 0.462 548 V N -1.060 118.733 119.914 -0.202 0.000 2.925 548 V HA 0.556 4.676 4.120 0.000 0.000 0.311 548 V C -0.950 174.974 176.094 -0.284 0.000 1.104 548 V CA -0.912 61.259 62.300 -0.215 0.000 0.954 548 V CB 2.323 34.067 31.823 -0.132 0.000 1.022 548 V HN 0.761 nan 8.190 nan 0.000 0.427 549 H N 4.330 123.414 119.070 0.023 0.000 2.725 549 H HA 0.533 5.089 4.556 0.000 0.000 0.283 549 H C -0.486 174.850 175.328 0.013 0.000 1.110 549 H CA -0.547 55.524 56.048 0.038 0.000 1.289 549 H CB 1.391 31.192 29.762 0.066 0.000 1.400 549 H HN 0.660 nan 8.280 nan 0.000 0.493 550 I N 5.417 126.061 120.570 0.123 0.000 2.363 550 I HA 0.133 4.303 4.170 0.000 0.000 0.292 550 I C -2.143 174.070 176.117 0.159 0.000 1.075 550 I CA -1.615 59.740 61.300 0.091 0.000 1.333 550 I CB 0.770 38.849 38.000 0.130 0.000 1.415 550 I HN 0.135 nan 8.210 nan 0.000 0.502 551 P HA 0.225 nan 4.420 nan 0.000 0.287 551 P C -0.927 176.476 177.300 0.173 0.000 1.281 551 P CA -0.354 62.829 63.100 0.139 0.000 0.781 551 P CB 0.682 32.448 31.700 0.110 0.000 0.903 552 E N 1.037 121.327 120.200 0.150 0.000 2.191 552 E HA 0.119 4.469 4.350 0.000 0.000 0.278 552 E C 0.907 177.565 176.600 0.096 0.000 0.972 552 E CA -0.358 56.130 56.400 0.146 0.000 0.804 552 E CB 1.002 30.784 29.700 0.136 0.000 1.110 552 E HN 0.393 nan 8.360 nan 0.000 0.394 553 S N 1.355 117.105 115.700 0.083 0.000 2.428 553 S HA -0.268 4.202 4.470 0.000 0.000 0.240 553 S C 1.775 176.402 174.600 0.045 0.000 1.036 553 S CA 1.756 59.990 58.200 0.056 0.000 1.009 553 S CB -0.488 62.738 63.200 0.042 0.000 0.803 553 S HN 0.540 nan 8.310 nan 0.000 0.486 554 S N 0.663 116.391 115.700 0.046 0.000 2.547 554 S HA 0.361 4.831 4.470 0.000 0.000 0.235 554 S C 1.744 176.364 174.600 0.033 0.000 0.980 554 S CA 0.629 58.849 58.200 0.034 0.000 0.941 554 S CB -0.745 62.473 63.200 0.030 0.000 0.763 554 S HN 1.448 nan 8.310 nan 0.000 0.532 555 G N 1.112 109.936 108.800 0.041 0.000 2.234 555 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 555 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 555 G C 0.269 175.192 174.900 0.039 0.000 0.997 555 G CA 0.037 45.159 45.100 0.037 0.000 0.623 555 G HN 0.621 nan 8.290 nan 0.000 0.514 556 R N 0.255 120.781 120.500 0.043 0.000 2.738 556 R HA 0.551 4.891 4.340 0.000 0.000 0.275 556 R C -0.328 176.008 176.300 0.059 0.000 1.121 556 R CA -0.107 56.018 56.100 0.042 0.000 1.207 556 R CB 0.087 30.408 30.300 0.035 0.000 1.141 556 R HN 0.143 nan 8.270 nan 0.000 0.571 557 I N 2.915 123.518 120.570 0.055 0.000 2.468 557 I HA 0.195 4.365 4.170 0.000 0.000 0.284 557 I C -0.616 175.551 176.117 0.084 0.000 1.038 557 I CA -0.602 60.742 61.300 0.074 0.000 1.083 557 I CB 1.740 39.768 38.000 0.046 0.000 1.223 557 I HN 0.271 nan 8.210 nan 0.000 0.443 558 V N 5.353 125.341 119.914 0.122 0.000 2.383 558 V HA 0.375 4.495 4.120 0.000 0.000 0.275 558 V C 0.493 176.674 176.094 0.145 0.000 1.036 558 V CA -0.326 62.043 62.300 0.116 0.000 0.889 558 V CB 1.471 33.381 31.823 0.144 0.000 0.985 558 V HN 0.754 nan 8.190 nan 0.000 0.459 559 S N 6.633 122.402 115.700 0.114 0.000 2.520 559 S HA 0.638 5.108 4.470 0.000 0.000 0.324 559 S C -0.281 174.340 174.600 0.035 0.000 1.069 559 S CA -0.485 57.791 58.200 0.127 0.000 1.121 559 S CB 0.537 63.858 63.200 0.201 0.000 0.971 559 S HN 0.502 nan 8.310 nan 0.000 0.463 560 L N 2.791 124.024 121.223 0.016 0.000 2.387 560 L HA 0.675 5.015 4.340 0.000 0.000 0.266 560 L C 0.123 176.987 176.870 -0.010 0.000 1.059 560 L CA -0.653 54.193 54.840 0.010 0.000 0.801 560 L CB 0.983 43.060 42.059 0.029 0.000 1.223 560 L HN 0.552 nan 8.230 nan 0.000 0.456 561 Q N 0.499 120.303 119.800 0.006 0.000 2.472 561 Q HA 0.541 4.881 4.340 0.000 0.000 0.281 561 Q C -1.635 174.380 176.000 0.024 0.000 0.997 561 Q CA -0.576 55.240 55.803 0.022 0.000 0.828 561 Q CB 2.800 31.558 28.738 0.034 0.000 1.443 561 Q HN 0.787 nan 8.270 nan 0.000 0.390 562 T N -1.035 113.542 114.554 0.039 0.000 2.843 562 T HA 0.920 5.270 4.350 0.000 0.000 0.302 562 T C -1.482 173.222 174.700 0.007 0.000 1.232 562 T CA -0.264 61.860 62.100 0.039 0.000 1.009 562 T CB 1.679 70.591 68.868 0.073 0.000 1.254 562 T HN 0.800 nan 8.240 nan 0.000 0.504 563 A N 1.523 124.338 122.820 -0.009 0.000 2.393 563 A HA 0.830 5.150 4.320 0.000 0.000 0.306 563 A C 0.416 177.987 177.584 -0.021 0.000 1.050 563 A CA -0.427 51.564 52.037 -0.077 0.000 0.724 563 A CB 1.373 20.315 19.000 -0.097 0.000 1.248 563 A HN 1.634 nan 8.150 nan 0.000 0.424 564 S N 2.507 118.183 115.700 -0.041 0.000 2.634 564 S HA 0.235 4.705 4.470 0.000 0.000 0.254 564 S C 0.414 175.000 174.600 -0.024 0.000 1.299 564 S CA -0.484 57.723 58.200 0.013 0.000 0.974 564 S CB 0.015 63.219 63.200 0.007 0.000 1.001 564 S HN 0.711 nan 8.310 nan 0.000 0.584 565 N N 2.169 120.861 118.700 -0.014 0.000 2.327 565 N HA 0.410 5.150 4.740 0.000 0.000 0.257 565 N C -2.482 173.000 175.510 -0.047 0.000 1.281 565 N CA -1.410 51.626 53.050 -0.024 0.000 0.942 565 N CB -0.540 37.940 38.487 -0.012 0.000 1.199 565 N HN 0.515 nan 8.380 nan 0.000 0.532 566 P HA 0.214 nan 4.420 nan 0.000 0.275 566 P C -0.750 176.494 177.300 -0.094 0.000 1.228 566 P CA 0.074 63.131 63.100 -0.071 0.000 0.786 566 P CB 0.806 32.470 31.700 -0.060 0.000 0.927 567 I N 1.222 121.719 120.570 -0.121 0.000 2.468 567 I HA 0.282 4.452 4.170 0.000 0.000 0.285 567 I C 0.427 176.444 176.117 -0.168 0.000 1.039 567 I CA -1.170 60.049 61.300 -0.135 0.000 1.074 567 I CB 0.992 38.918 38.000 -0.124 0.000 1.228 567 I HN 0.369 nan 8.210 nan 0.000 0.436 568 E N 4.604 124.676 120.200 -0.213 0.000 2.360 568 E HA 0.165 4.515 4.350 0.000 0.000 0.269 568 E C -0.552 175.998 176.600 -0.083 0.000 1.022 568 E CA 0.206 56.496 56.400 -0.183 0.000 0.887 568 E CB 0.735 30.241 29.700 -0.322 0.000 0.990 568 E HN 0.621 nan 8.360 nan 0.000 0.426 569 C N 4.656 123.923 119.300 -0.056 0.000 2.751 569 C HA 0.445 4.905 4.460 0.000 0.000 0.248 569 C C -0.741 174.315 174.990 0.111 0.000 1.710 569 C CA -0.296 58.728 59.018 0.010 0.000 1.676 569 C CB -1.791 25.847 27.740 -0.171 0.000 3.106 569 C HN 0.616 nan 8.230 nan 0.000 0.502 570 S N -0.612 115.152 115.700 0.108 0.000 2.546 570 S HA 0.558 5.028 4.470 0.000 0.000 0.274 570 S C -0.892 173.774 174.600 0.110 0.000 1.121 570 S CA -0.559 57.715 58.200 0.123 0.000 0.887 570 S CB 1.340 64.606 63.200 0.110 0.000 1.094 570 S HN 0.554 nan 8.310 nan 0.000 0.474 577 L N -0.735 120.457 121.223 -0.051 0.000 2.439 577 L HA 0.617 4.957 4.340 0.000 0.000 0.261 577 L C -2.187 174.643 176.870 -0.066 0.000 1.153 577 L CA -2.166 52.645 54.840 -0.050 0.000 0.808 577 L CB -0.908 41.122 42.059 -0.048 0.000 1.126 577 L HN -0.249 nan 8.230 nan 0.000 0.460 578 P HA 0.172 nan 4.420 nan 0.000 0.270 578 P C -1.057 176.189 177.300 -0.091 0.000 1.227 578 P CA 0.019 63.085 63.100 -0.056 0.000 0.788 578 P CB 0.666 32.433 31.700 0.112 0.000 0.926 579 M N 0.714 120.191 119.600 -0.205 0.000 2.238 579 M HA 0.240 4.720 4.480 0.000 0.000 0.278 579 M C -1.120 175.115 176.300 -0.108 0.000 1.040 579 M CA -0.715 54.498 55.300 -0.145 0.000 0.969 579 M CB 2.566 35.065 32.600 -0.167 0.000 1.694 579 M HN -0.065 nan 8.290 nan 0.000 0.472 580 V N 3.006 122.950 119.914 0.051 0.000 2.394 580 V HA 0.329 4.449 4.120 0.000 0.000 0.282 580 V C 0.276 176.410 176.094 0.067 0.000 1.031 580 V CA -0.220 62.177 62.300 0.162 0.000 0.881 580 V CB 1.440 33.366 31.823 0.172 0.000 0.982 580 V HN 0.929 nan 8.190 nan 0.000 0.451 581 E N 3.288 123.536 120.200 0.080 0.000 2.290 581 E HA 0.232 4.582 4.350 0.000 0.000 0.199 581 E C 0.774 177.408 176.600 0.057 0.000 0.912 581 E CA -0.021 56.404 56.400 0.043 0.000 0.924 581 E CB 0.998 30.711 29.700 0.022 0.000 0.901 581 E HN 0.563 nan 8.360 nan 0.000 0.487 582 R N 0.897 121.448 120.500 0.085 0.000 2.698 582 R HA 0.240 4.580 4.340 0.000 0.000 0.275 582 R C -1.588 174.775 176.300 0.105 0.000 1.001 582 R CA -0.416 55.731 56.100 0.079 0.000 0.896 582 R CB 1.594 31.927 30.300 0.056 0.000 1.218 582 R HN -0.101 nan 8.270 nan 0.000 0.462 583 Q N 2.035 121.902 119.800 0.111 0.000 2.333 583 Q HA 0.123 4.463 4.340 0.000 0.000 0.268 583 Q C -0.520 175.535 176.000 0.091 0.000 1.007 583 Q CA -0.613 55.276 55.803 0.143 0.000 0.810 583 Q CB 2.299 31.177 28.738 0.233 0.000 1.264 583 Q HN 0.691 nan 8.270 nan 0.000 0.452 584 D N 2.082 122.519 120.400 0.061 0.000 2.116 584 D HA -0.145 4.495 4.640 0.000 0.000 0.193 584 D C 0.245 176.577 176.300 0.055 0.000 0.998 584 D CA 1.759 55.785 54.000 0.043 0.000 0.836 584 D CB 0.463 41.277 40.800 0.024 0.000 0.951 584 D HN 0.624 nan 8.370 nan 0.000 0.449 585 T N -3.418 111.185 114.554 0.082 0.000 2.924 585 T HA 0.458 4.808 4.350 0.000 0.000 0.291 585 T C 0.043 174.776 174.700 0.055 0.000 1.045 585 T CA -0.825 61.314 62.100 0.064 0.000 1.015 585 T CB 1.893 70.816 68.868 0.091 0.000 1.103 585 T HN -0.136 nan 8.240 nan 0.000 0.496 586 D N -0.022 120.321 120.400 -0.096 0.000 2.422 586 D HA 0.209 4.849 4.640 0.000 0.000 0.218 586 D C 0.892 176.749 176.300 -0.739 0.000 1.047 586 D CA 0.530 54.400 54.000 -0.217 0.000 0.885 586 D CB 0.699 41.426 40.800 -0.121 0.000 1.035 586 D HN 0.742 nan 8.370 nan 0.000 0.502 587 S N -1.925 113.327 115.700 -0.747 0.000 2.840 587 S HA 0.753 5.223 4.470 0.000 0.000 0.307 587 S C -0.799 173.433 174.600 -0.612 0.000 1.180 587 S CA -0.622 56.934 58.200 -1.074 0.000 0.846 587 S CB 1.994 64.714 63.200 -0.800 0.000 1.233 587 S HN 0.251 nan 8.310 nan 0.000 0.548 588 C N -0.090 118.908 119.300 -0.503 0.000 2.959 588 C HA 0.541 5.001 4.460 0.000 0.000 0.327 588 C C -2.415 172.542 174.990 -0.056 0.000 1.315 588 C CA -0.521 58.422 59.018 -0.125 0.000 1.216 588 C CB -0.343 27.493 27.740 0.159 0.000 1.343 588 C HN 1.412 nan 8.230 nan 0.000 0.454 589 L N 2.203 123.488 121.223 0.103 0.000 2.330 589 L HA 0.888 5.229 4.340 0.000 0.000 0.271 589 L C 1.520 178.477 176.870 0.144 0.000 1.013 589 L CA 0.222 55.143 54.840 0.136 0.000 0.816 589 L CB -0.130 41.978 42.059 0.083 0.000 1.287 589 L HN 1.558 nan 8.230 nan 0.000 0.435 590 V N -0.741 119.156 119.914 -0.029 0.000 2.314 590 V HA -0.480 3.640 4.120 0.000 0.000 0.256 590 V C 2.102 178.128 176.094 -0.113 0.000 1.090 590 V CA 2.785 64.945 62.300 -0.234 0.000 1.105 590 V CB -2.259 29.345 31.823 -0.365 0.000 0.785 590 V HN 0.885 nan 8.190 nan 0.000 0.464 591 Y N 2.975 123.286 120.300 0.019 0.000 2.241 591 Y HA 0.241 4.791 4.550 0.000 0.000 0.286 591 Y C 2.193 178.118 175.900 0.041 0.000 1.166 591 Y CA 1.749 59.859 58.100 0.018 0.000 1.203 591 Y CB -1.378 37.092 38.460 0.016 0.000 0.977 591 Y HN 0.977 nan 8.280 nan 0.000 0.529 592 G N -1.473 107.474 108.800 0.245 0.000 2.525 592 G HA2 0.073 4.033 3.960 0.000 0.000 0.248 592 G HA3 0.073 4.033 3.960 0.000 0.000 0.248 592 G C 1.030 176.008 174.900 0.131 0.000 1.238 592 G CA 0.671 45.884 45.100 0.188 0.000 0.926 592 G HN 1.271 nan 8.290 nan 0.000 0.574 593 G N -1.557 107.283 108.800 0.067 0.000 3.206 593 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 593 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 593 G C 0.753 175.673 174.900 0.034 0.000 1.350 593 G CA 1.415 46.540 45.100 0.041 0.000 0.836 593 G HN 1.756 nan 8.290 nan 0.000 0.548 594 Q N 1.294 121.128 119.800 0.056 0.000 2.380 594 Q HA 0.172 4.512 4.340 0.000 0.000 0.338 594 Q C 0.472 176.497 176.000 0.041 0.000 1.193 594 Q CA 0.964 56.799 55.803 0.054 0.000 1.023 594 Q CB 0.244 29.028 28.738 0.077 0.000 1.252 594 Q HN 0.679 nan 8.270 nan 0.000 0.422 595 Q N 1.608 121.436 119.800 0.045 0.000 2.241 595 Q HA 0.477 4.817 4.340 0.000 0.000 0.254 595 Q C -1.306 174.724 176.000 0.051 0.000 0.917 595 Q CA -0.322 55.509 55.803 0.046 0.000 0.919 595 Q CB 1.133 29.909 28.738 0.064 0.000 1.237 595 Q HN 0.611 nan 8.270 nan 0.000 0.434 596 M N 5.366 124.981 119.600 0.026 0.000 2.253 596 M HA 0.470 4.951 4.480 0.000 0.000 0.314 596 M C -1.771 174.502 176.300 -0.044 0.000 1.019 596 M CA -0.528 54.776 55.300 0.008 0.000 0.932 596 M CB 1.213 33.799 32.600 -0.022 0.000 1.606 596 M HN 0.614 nan 8.290 nan 0.000 0.430 597 I N 5.896 126.433 120.570 -0.055 0.000 2.359 597 I HA 0.262 4.432 4.170 0.000 0.000 0.284 597 I C -1.149 174.872 176.117 -0.159 0.000 1.018 597 I CA -0.885 60.309 61.300 -0.177 0.000 1.173 597 I CB 1.284 39.182 38.000 -0.170 0.000 1.326 597 I HN 0.539 nan 8.210 nan 0.000 0.462 598 L N 6.415 127.502 121.223 -0.226 0.000 2.281 598 L HA 0.301 4.641 4.340 0.000 0.000 0.285 598 L C 0.322 177.163 176.870 -0.048 0.000 1.074 598 L CA 0.321 55.090 54.840 -0.118 0.000 0.817 598 L CB 1.054 42.997 42.059 -0.194 0.000 1.168 598 L HN 0.488 nan 8.230 nan 0.000 0.434 599 T N 3.185 117.800 114.554 0.103 0.000 2.801 599 T HA 0.742 5.092 4.350 0.000 0.000 0.306 599 T C 0.496 175.355 174.700 0.265 0.000 1.020 599 T CA -0.357 61.841 62.100 0.163 0.000 0.948 599 T CB 1.092 70.001 68.868 0.068 0.000 0.962 599 T HN 0.810 nan 8.240 nan 0.000 0.465 600 G N 2.427 111.476 108.800 0.415 0.000 3.000 600 G HA2 0.644 4.604 3.960 0.000 0.000 0.170 600 G HA3 0.644 4.604 3.960 0.000 0.000 0.170 600 G C -1.551 173.068 174.900 -0.468 0.000 1.160 600 G CA -0.643 44.419 45.100 -0.063 0.000 0.945 600 G HN 0.535 nan 8.290 nan 0.000 0.593 601 Q N -1.173 118.066 119.800 -0.934 0.000 2.605 601 Q HA 0.422 4.762 4.340 0.000 0.000 0.296 601 Q C -0.424 175.096 176.000 -0.800 0.000 1.056 601 Q CA -0.868 54.544 55.803 -0.652 0.000 0.778 601 Q CB 1.938 30.478 28.738 -0.330 0.000 1.497 601 Q HN 0.468 nan 8.270 nan 0.000 0.443 602 N N -1.142 117.326 118.700 -0.387 0.000 2.809 602 N HA -0.199 4.541 4.740 0.000 0.000 0.244 602 N C -1.064 174.382 175.510 -0.106 0.000 1.018 602 N CA 0.993 53.902 53.050 -0.236 0.000 0.917 602 N CB -1.144 37.220 38.487 -0.204 0.000 1.130 602 N HN 0.341 nan 8.380 nan 0.000 0.591 603 F N 1.487 121.424 119.950 -0.021 0.000 2.518 603 F HA 0.131 4.658 4.527 0.000 0.000 0.375 603 F C 1.741 177.537 175.800 -0.007 0.000 1.097 603 F CA -0.407 57.587 58.000 -0.011 0.000 1.108 603 F CB -0.550 38.443 39.000 -0.011 0.000 1.078 603 F HN 0.006 nan 8.300 nan 0.000 0.564 604 T N -1.431 113.234 114.554 0.184 0.000 2.923 604 T HA 0.299 4.649 4.350 0.000 0.000 0.281 604 T C 1.232 175.982 174.700 0.083 0.000 0.995 604 T CA -0.653 61.504 62.100 0.096 0.000 0.985 604 T CB 1.415 70.312 68.868 0.047 0.000 1.114 604 T HN 0.314 nan 8.240 nan 0.000 0.548 605 S N 0.369 116.102 115.700 0.056 0.000 2.442 605 S HA -0.048 4.422 4.470 0.000 0.000 0.236 605 S C 1.413 176.034 174.600 0.035 0.000 1.007 605 S CA 0.682 58.908 58.200 0.044 0.000 0.965 605 S CB -0.272 62.946 63.200 0.030 0.000 0.773 605 S HN 0.723 nan 8.310 nan 0.000 0.504 606 E N 1.399 121.620 120.200 0.035 0.000 2.465 606 E HA 0.230 4.580 4.350 0.000 0.000 0.191 606 E C 0.048 176.671 176.600 0.039 0.000 1.053 606 E CA -0.029 56.389 56.400 0.029 0.000 0.869 606 E CB 0.161 29.874 29.700 0.021 0.000 0.977 606 E HN 0.235 nan 8.360 nan 0.000 0.483 607 S N 1.270 117.001 115.700 0.053 0.000 2.576 607 S HA 0.236 4.706 4.470 0.000 0.000 0.276 607 S C 0.324 174.947 174.600 0.038 0.000 1.339 607 S CA 0.070 58.310 58.200 0.066 0.000 1.039 607 S CB 1.060 64.320 63.200 0.099 0.000 0.902 607 S HN 0.037 nan 8.310 nan 0.000 0.516 608 K N 0.954 121.384 120.400 0.049 0.000 2.435 608 K HA 0.681 5.001 4.320 0.000 0.000 0.251 608 K C -1.595 175.021 176.600 0.027 0.000 0.954 608 K CA -0.821 55.484 56.287 0.030 0.000 0.820 608 K CB 2.056 34.582 32.500 0.044 0.000 1.292 608 K HN 0.301 nan 8.250 nan 0.000 0.436 609 V N 2.012 121.914 119.914 -0.020 0.000 2.483 609 V HA 0.407 4.527 4.120 0.000 0.000 0.297 609 V C -0.840 175.185 176.094 -0.116 0.000 1.027 609 V CA -0.882 61.382 62.300 -0.061 0.000 0.855 609 V CB 1.739 33.513 31.823 -0.081 0.000 0.995 609 V HN 0.460 nan 8.190 nan 0.000 0.424 610 V N 4.936 124.654 119.914 -0.326 0.000 2.656 610 V HA 0.575 4.695 4.120 0.000 0.000 0.307 610 V C -0.831 174.965 176.094 -0.496 0.000 1.051 610 V CA -0.581 61.479 62.300 -0.401 0.000 0.893 610 V CB 2.040 33.530 31.823 -0.555 0.000 0.999 610 V HN 0.648 nan 8.190 nan 0.000 0.426 611 F N 2.433 122.087 119.950 -0.492 0.000 2.397 611 F HA 0.771 5.298 4.527 0.000 0.000 0.331 611 F C 0.699 176.182 175.800 -0.528 0.000 1.090 611 F CA -0.298 57.457 58.000 -0.409 0.000 1.065 611 F CB 2.123 40.894 39.000 -0.382 0.000 1.184 611 F HN 0.595 nan 8.300 nan 0.000 0.499 612 T N -0.780 113.730 114.554 -0.073 0.000 2.894 612 T HA 0.580 4.930 4.350 0.000 0.000 0.309 612 T C -1.318 173.570 174.700 0.314 0.000 1.208 612 T CA -0.969 61.143 62.100 0.019 0.000 1.016 612 T CB 2.212 71.094 68.868 0.024 0.000 1.192 612 T HN 0.687 nan 8.240 nan 0.000 0.491 613 E N 0.626 121.069 120.200 0.405 0.000 2.272 613 E HA 0.591 4.941 4.350 0.000 0.000 0.269 613 E C -1.431 175.340 176.600 0.284 0.000 0.877 613 E CA -0.866 55.788 56.400 0.424 0.000 0.755 613 E CB 1.646 31.698 29.700 0.586 0.000 1.192 613 E HN 0.656 nan 8.360 nan 0.000 0.422 614 K N 1.303 121.835 120.400 0.219 0.000 2.443 614 K HA 0.364 4.684 4.320 0.000 0.000 0.251 614 K C -0.732 175.950 176.600 0.137 0.000 0.972 614 K CA -0.931 55.452 56.287 0.160 0.000 0.833 614 K CB 2.031 34.608 32.500 0.129 0.000 1.317 614 K HN 0.687 nan 8.250 nan 0.000 0.441 615 T N -1.778 112.841 114.554 0.108 0.000 2.882 615 T HA 0.049 4.399 4.350 0.000 0.000 0.287 615 T C 1.173 175.919 174.700 0.076 0.000 1.014 615 T CA -0.375 61.778 62.100 0.088 0.000 1.049 615 T CB 0.967 69.877 68.868 0.072 0.000 1.001 615 T HN 0.529 nan 8.240 nan 0.000 0.525 616 T N 0.885 115.479 114.554 0.066 0.000 2.792 616 T HA -0.189 4.161 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 1.808 63.942 62.100 0.056 0.000 1.136 616 T CB -0.475 68.421 68.868 0.045 0.000 0.846 616 T HN 0.822 nan 8.240 nan 0.000 0.489 617 D N 0.346 120.774 120.400 0.048 0.000 2.113 617 D HA 0.008 4.648 4.640 0.000 0.000 0.206 617 D C 1.838 178.165 176.300 0.044 0.000 0.979 617 D CA 1.621 55.645 54.000 0.041 0.000 0.862 617 D CB -0.019 40.803 40.800 0.037 0.000 1.013 617 D HN 0.514 nan 8.370 nan 0.000 0.455 618 G N -0.168 108.663 108.800 0.052 0.000 4.362 618 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 618 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 618 G C -0.413 174.523 174.900 0.061 0.000 0.795 618 G CA -0.415 44.718 45.100 0.055 0.000 0.920 618 G HN 0.132 nan 8.290 nan 0.000 0.715 619 Q N 1.711 121.547 119.800 0.060 0.000 2.301 619 Q HA 0.125 4.465 4.340 0.000 0.000 0.262 619 Q C 0.372 176.421 176.000 0.083 0.000 1.168 619 Q CA 0.177 56.017 55.803 0.062 0.000 0.908 619 Q CB 0.795 29.566 28.738 0.054 0.000 1.348 619 Q HN 0.720 nan 8.270 nan 0.000 0.441 620 Q N 4.000 123.852 119.800 0.087 0.000 2.271 620 Q HA 0.010 4.350 4.340 0.000 0.000 0.273 620 Q C 0.785 176.856 176.000 0.120 0.000 1.051 620 Q CA 0.014 55.884 55.803 0.112 0.000 0.901 620 Q CB 0.471 29.268 28.738 0.098 0.000 1.174 620 Q HN 0.671 nan 8.270 nan 0.000 0.385 621 I N 2.091 122.758 120.570 0.161 0.000 4.070 621 I HA 0.301 4.471 4.170 0.000 0.000 0.328 621 I C -0.461 175.808 176.117 0.253 0.000 1.298 621 I CA 0.143 61.540 61.300 0.162 0.000 1.173 621 I CB -0.448 37.631 38.000 0.131 0.000 1.051 621 I HN 0.569 nan 8.210 nan 0.000 0.409 622 W N 2.932 124.264 121.300 0.053 0.000 2.915 622 W HA 0.654 5.314 4.660 0.000 0.000 0.337 622 W C -1.275 175.287 176.519 0.072 0.000 1.102 622 W CA -0.988 56.381 57.345 0.041 0.000 1.224 622 W CB 1.286 30.775 29.460 0.048 0.000 1.416 622 W HN 0.176 nan 8.180 nan 0.000 0.503 623 E N 6.469 126.384 120.200 -0.476 0.000 2.343 623 E HA 0.472 4.822 4.350 0.000 0.000 0.288 623 E C -2.029 174.208 176.600 -0.604 0.000 0.907 623 E CA -0.604 55.488 56.400 -0.513 0.000 0.792 623 E CB 1.327 30.922 29.700 -0.175 0.000 1.275 623 E HN 0.620 nan 8.360 nan 0.000 0.402 624 M N 3.809 122.994 119.600 -0.691 0.000 2.322 624 M HA 0.288 4.768 4.480 0.000 0.000 0.285 624 M C -1.787 174.356 176.300 -0.261 0.000 1.119 624 M CA -0.499 54.555 55.300 -0.411 0.000 0.953 624 M CB 2.146 34.523 32.600 -0.372 0.000 1.701 624 M HN 0.554 nan 8.290 nan 0.000 0.479 625 E N 3.416 123.527 120.200 -0.149 0.000 2.223 625 E HA 0.559 4.909 4.350 0.000 0.000 0.282 625 E C -1.087 175.471 176.600 -0.070 0.000 1.046 625 E CA -0.280 56.064 56.400 -0.094 0.000 0.857 625 E CB 1.090 30.751 29.700 -0.064 0.000 1.055 625 E HN 0.700 nan 8.360 nan 0.000 0.409 626 A N 4.202 126.997 122.820 -0.041 0.000 2.276 626 A HA 0.260 4.580 4.320 0.000 0.000 0.300 626 A C 0.245 177.803 177.584 -0.044 0.000 1.235 626 A CA -0.534 51.464 52.037 -0.065 0.000 0.867 626 A CB 0.411 19.369 19.000 -0.070 0.000 1.137 626 A HN 0.753 nan 8.150 nan 0.000 0.527 627 T N 1.248 115.776 114.554 -0.043 0.000 2.902 627 T HA 0.301 4.651 4.350 0.000 0.000 0.301 627 T C 0.821 175.507 174.700 -0.023 0.000 1.012 627 T CA -0.016 62.067 62.100 -0.029 0.000 1.151 627 T CB 0.634 69.488 68.868 -0.024 0.000 0.946 627 T HN 0.829 nan 8.240 nan 0.000 0.542 628 V N 1.818 121.723 119.914 -0.015 0.000 4.519 628 V HA 0.320 4.440 4.120 0.000 0.000 0.264 628 V C 0.162 176.270 176.094 0.023 0.000 0.975 628 V CA 0.172 62.472 62.300 0.000 0.000 0.704 628 V CB 1.000 32.822 31.823 -0.002 0.000 1.119 628 V HN 1.165 nan 8.190 nan 0.000 0.345 629 D N -2.579 117.850 120.400 0.048 0.000 2.671 629 D HA 0.345 4.985 4.640 0.000 0.000 0.232 629 D C 0.713 177.002 176.300 -0.018 0.000 1.114 629 D CA -0.161 53.847 54.000 0.013 0.000 0.858 629 D CB 1.835 42.638 40.800 0.006 0.000 1.544 629 D HN 0.559 nan 8.370 nan 0.000 0.471 630 K N 0.937 121.308 120.400 -0.049 0.000 2.173 630 K HA -0.151 4.169 4.320 0.000 0.000 0.207 630 K C 0.022 176.587 176.600 -0.058 0.000 1.046 630 K CA 0.972 57.228 56.287 -0.051 0.000 0.929 630 K CB -0.147 32.316 32.500 -0.060 0.000 0.720 630 K HN 0.366 nan 8.250 nan 0.000 0.453 631 D N 1.970 122.309 120.400 -0.102 0.000 2.371 631 D HA -0.023 4.617 4.640 0.000 0.000 0.242 631 D C 0.645 176.933 176.300 -0.019 0.000 1.218 631 D CA 0.006 53.947 54.000 -0.098 0.000 0.945 631 D CB 0.903 41.570 40.800 -0.222 0.000 1.137 631 D HN 0.309 nan 8.370 nan 0.000 0.464 632 K N -0.071 120.332 120.400 0.004 0.000 2.611 632 K HA 0.003 4.323 4.320 0.000 0.000 0.193 632 K C 0.722 177.384 176.600 0.103 0.000 1.026 632 K CA -0.117 56.196 56.287 0.042 0.000 1.063 632 K CB 0.028 32.548 32.500 0.033 0.000 0.839 632 K HN 0.236 nan 8.250 nan 0.000 0.505 633 S N -0.069 115.725 115.700 0.156 0.000 4.137 633 S HA -0.266 4.204 4.470 0.000 0.000 0.550 633 S C -0.009 174.785 174.600 0.323 0.000 1.887 633 S CA 1.543 59.985 58.200 0.403 0.000 4.230 633 S CB -0.661 62.719 63.200 0.300 0.000 0.378 633 S HN 0.678 nan 8.310 nan 0.000 0.490 634 Q N -0.080 119.853 119.800 0.221 0.000 2.633 634 Q HA 0.370 4.710 4.340 0.000 0.000 0.289 634 Q C -2.685 173.408 176.000 0.156 0.000 0.940 634 Q CA -1.214 54.687 55.803 0.164 0.000 0.785 634 Q CB 1.171 29.999 28.738 0.150 0.000 1.467 634 Q HN 0.266 nan 8.270 nan 0.000 0.401 635 P HA 0.014 nan 4.420 nan 0.000 0.237 635 P C 0.037 177.397 177.300 0.099 0.000 1.178 635 P CA 1.016 64.173 63.100 0.096 0.000 0.766 635 P CB 0.115 31.846 31.700 0.052 0.000 0.876 636 N N -2.805 115.986 118.700 0.153 0.000 2.471 636 N HA 0.266 5.006 4.740 0.000 0.000 0.270 636 N C -0.428 175.281 175.510 0.331 0.000 1.490 636 N CA -0.314 52.830 53.050 0.157 0.000 0.850 636 N CB 0.205 38.707 38.487 0.025 0.000 1.411 636 N HN -0.066 nan 8.380 nan 0.000 0.488 637 M N 1.678 121.485 119.600 0.344 0.000 2.307 637 M HA 0.382 4.862 4.480 0.000 0.000 0.279 637 M C -2.344 173.782 176.300 -0.290 0.000 1.080 637 M CA -0.394 54.909 55.300 0.005 0.000 0.964 637 M CB 2.069 34.605 32.600 -0.108 0.000 1.825 637 M HN 0.074 nan 8.290 nan 0.000 0.489 638 L N 4.222 125.095 121.223 -0.584 0.000 2.362 638 L HA 0.640 4.980 4.340 0.000 0.000 0.271 638 L C -1.449 175.049 176.870 -0.621 0.000 1.002 638 L CA -0.646 53.859 54.840 -0.558 0.000 0.818 638 L CB 2.102 43.761 42.059 -0.666 0.000 1.298 638 L HN 0.646 nan 8.230 nan 0.000 0.420 639 F N 2.240 122.114 119.950 -0.127 0.000 2.307 639 F HA 0.394 4.921 4.527 0.000 0.000 0.369 639 F C 0.053 175.792 175.800 -0.100 0.000 1.076 639 F CA -0.735 57.211 58.000 -0.090 0.000 1.149 639 F CB 1.076 40.042 39.000 -0.056 0.000 1.410 639 F HN -0.034 nan 8.300 nan 0.000 0.481 640 V N 2.056 121.961 119.914 -0.015 0.000 2.481 640 V HA 0.225 4.345 4.120 0.000 0.000 0.286 640 V C 0.128 176.198 176.094 -0.040 0.000 1.042 640 V CA -0.926 61.342 62.300 -0.054 0.000 0.928 640 V CB 1.755 33.491 31.823 -0.145 0.000 0.986 640 V HN 0.656 nan 8.190 nan 0.000 0.462 641 E N 4.767 124.941 120.200 -0.044 0.000 2.014 641 E HA 0.321 4.671 4.350 0.000 0.000 0.275 641 E C -0.250 176.277 176.600 -0.122 0.000 0.997 641 E CA -0.594 55.776 56.400 -0.051 0.000 0.804 641 E CB 0.515 30.195 29.700 -0.033 0.000 1.090 641 E HN 0.629 nan 8.360 nan 0.000 0.401 642 I N 7.385 127.861 120.570 -0.156 0.000 3.089 642 I HA -0.116 4.054 4.170 0.000 0.000 0.321 642 I C -1.563 174.382 176.117 -0.287 0.000 1.222 642 I CA -0.589 60.514 61.300 -0.329 0.000 1.452 642 I CB -0.123 37.757 38.000 -0.199 0.000 1.321 642 I HN 0.459 nan 8.210 nan 0.000 0.539 643 P HA 0.085 nan 4.420 nan 0.000 0.274 643 P C -0.491 176.813 177.300 0.007 0.000 1.256 643 P CA -0.402 62.568 63.100 -0.216 0.000 0.795 643 P CB 0.796 32.306 31.700 -0.317 0.000 1.038 644 E N -0.188 120.054 120.200 0.070 0.000 2.345 644 E HA 0.111 4.461 4.350 0.000 0.000 0.259 644 E C -1.009 175.623 176.600 0.052 0.000 1.117 644 E CA -0.492 55.950 56.400 0.071 0.000 0.913 644 E CB 0.354 30.085 29.700 0.052 0.000 1.057 644 E HN 0.341 nan 8.360 nan 0.000 0.432 645 Y N 0.926 121.006 120.300 -0.367 0.000 2.488 645 Y HA 0.224 4.774 4.550 0.000 0.000 0.325 645 Y C 1.054 176.627 175.900 -0.546 0.000 1.204 645 Y CA -0.669 56.982 58.100 -0.749 0.000 1.229 645 Y CB 1.037 38.828 38.460 -1.115 0.000 1.274 645 Y HN 0.521 nan 8.280 nan 0.000 0.493 646 R N 0.894 120.398 120.500 -1.659 0.000 2.299 646 R HA 0.110 4.450 4.340 0.000 0.000 0.197 646 R C -0.622 175.290 176.300 -0.646 0.000 0.971 646 R CA 0.830 56.325 56.100 -1.009 0.000 1.030 646 R CB -0.159 29.470 30.300 -1.118 0.000 0.932 646 R HN 0.449 nan 8.270 nan 0.000 0.477 647 N N 0.779 119.148 118.700 -0.551 0.000 2.664 647 N HA 0.035 4.775 4.740 0.000 0.000 0.268 647 N C -0.205 175.319 175.510 0.023 0.000 1.222 647 N CA -0.512 52.450 53.050 -0.148 0.000 0.805 647 N CB 1.506 39.929 38.487 -0.107 0.000 1.399 647 N HN -0.040 nan 8.380 nan 0.000 0.547 648 K N 1.663 122.057 120.400 -0.010 0.000 2.209 648 K HA -0.098 4.222 4.320 0.000 0.000 0.204 648 K C -0.376 176.120 176.600 -0.172 0.000 1.048 648 K CA 1.287 57.489 56.287 -0.141 0.000 0.940 648 K CB -0.133 32.236 32.500 -0.218 0.000 0.729 648 K HN 0.652 nan 8.250 nan 0.000 0.451 649 H N 1.370 120.394 119.070 -0.077 0.000 3.001 649 H HA 0.174 4.730 4.556 0.000 0.000 0.248 649 H C -0.097 175.207 175.328 -0.040 0.000 1.663 649 H CA -0.033 55.983 56.048 -0.054 0.000 1.258 649 H CB -0.810 28.927 29.762 -0.042 0.000 1.547 649 H HN 0.224 nan 8.280 nan 0.000 0.557 650 I N -2.591 117.982 120.570 0.005 0.000 2.437 650 I HA 0.473 4.643 4.170 0.000 0.000 0.298 650 I C 0.442 176.549 176.117 -0.016 0.000 0.984 650 I CA -1.094 60.210 61.300 0.006 0.000 1.214 650 I CB 1.943 39.937 38.000 -0.010 0.000 1.365 650 I HN -0.074 nan 8.210 nan 0.000 0.469 651 R N 3.176 123.674 120.500 -0.003 0.000 2.552 651 R HA 0.393 4.733 4.340 0.000 0.000 0.314 651 R C -0.792 175.499 176.300 -0.015 0.000 1.041 651 R CA -0.134 55.959 56.100 -0.011 0.000 1.076 651 R CB 0.213 30.512 30.300 -0.002 0.000 1.290 651 R HN 0.795 nan 8.270 nan 0.000 0.563 652 T N 1.744 116.289 114.554 -0.014 0.000 3.159 652 T HA 0.222 4.572 4.350 0.000 0.000 0.343 652 T C -2.896 171.799 174.700 -0.008 0.000 1.364 652 T CA -0.931 61.160 62.100 -0.015 0.000 1.102 652 T CB 2.957 71.821 68.868 -0.006 0.000 1.263 652 T HN -0.061 nan 8.240 nan 0.000 0.477 653 P HA 0.211 nan 4.420 nan 0.000 0.267 653 P C -0.976 176.347 177.300 0.039 0.000 1.201 653 P CA -0.185 62.944 63.100 0.047 0.000 0.775 653 P CB 0.557 32.296 31.700 0.065 0.000 0.854 654 V N 2.824 122.766 119.914 0.047 0.000 2.531 654 V HA 0.241 4.361 4.120 0.000 0.000 0.301 654 V C 0.435 176.606 176.094 0.128 0.000 1.034 654 V CA -0.747 61.581 62.300 0.047 0.000 0.865 654 V CB 1.664 33.441 31.823 -0.078 0.000 0.995 654 V HN 0.432 nan 8.190 nan 0.000 0.424 655 K N 3.686 124.172 120.400 0.143 0.000 2.276 655 K HA 0.665 4.985 4.320 0.000 0.000 0.283 655 K C -0.277 176.491 176.600 0.280 0.000 1.044 655 K CA -0.266 56.132 56.287 0.185 0.000 0.944 655 K CB 1.593 34.176 32.500 0.138 0.000 1.012 655 K HN 0.622 nan 8.250 nan 0.000 0.472 656 V N -0.653 119.478 119.914 0.363 0.000 3.105 656 V HA 0.569 4.689 4.120 0.000 0.000 0.311 656 V C -1.112 175.200 176.094 0.363 0.000 1.287 656 V CA -1.089 61.483 62.300 0.453 0.000 1.066 656 V CB 2.134 34.388 31.823 0.718 0.000 1.105 656 V HN 0.797 nan 8.190 nan 0.000 0.462 657 N N -0.286 118.582 118.700 0.281 0.000 2.455 657 N HA 0.905 5.645 4.740 0.000 0.000 0.278 657 N C -1.532 173.907 175.510 -0.119 0.000 1.291 657 N CA -0.358 52.719 53.050 0.045 0.000 0.780 657 N CB 2.402 40.881 38.487 -0.014 0.000 1.520 657 N HN 1.003 nan 8.380 nan 0.000 0.486 658 F N -0.822 118.857 119.950 -0.451 0.000 2.615 658 F HA 0.677 5.204 4.527 0.000 0.000 0.312 658 F C -1.882 173.659 175.800 -0.430 0.000 1.119 658 F CA -1.188 56.324 58.000 -0.813 0.000 0.979 658 F CB 0.635 38.570 39.000 -1.775 0.000 1.266 658 F HN 0.496 nan 8.300 nan 0.000 0.444 659 Y N 1.101 121.319 120.300 -0.136 0.000 2.605 659 Y HA 0.884 5.434 4.550 0.000 0.000 0.343 659 Y C -1.766 174.142 175.900 0.013 0.000 1.036 659 Y CA -2.495 55.535 58.100 -0.116 0.000 1.065 659 Y CB 1.055 39.439 38.460 -0.126 0.000 1.288 659 Y HN 0.548 nan 8.280 nan 0.000 0.481 660 V N 3.699 123.819 119.914 0.345 0.000 2.435 660 V HA 0.496 4.616 4.120 0.000 0.000 0.290 660 V C -0.413 175.841 176.094 0.267 0.000 1.030 660 V CA -0.763 61.700 62.300 0.270 0.000 0.881 660 V CB 1.309 33.299 31.823 0.278 0.000 0.983 660 V HN 0.849 nan 8.190 nan 0.000 0.445 661 I N 3.725 124.433 120.570 0.231 0.000 2.608 661 I HA 0.550 4.720 4.170 0.000 0.000 0.295 661 I C -0.791 175.384 176.117 0.097 0.000 1.049 661 I CA -0.544 60.842 61.300 0.144 0.000 1.063 661 I CB 2.275 40.382 38.000 0.178 0.000 1.248 661 I HN 0.568 nan 8.210 nan 0.000 0.424 662 N N 6.058 124.792 118.700 0.056 0.000 3.012 662 N HA 0.429 5.169 4.740 0.000 0.000 0.270 662 N C 0.237 175.760 175.510 0.020 0.000 1.469 662 N CA 0.491 53.566 53.050 0.042 0.000 0.928 662 N CB 1.344 39.851 38.487 0.033 0.000 1.219 662 N HN 1.034 nan 8.380 nan 0.000 0.492 663 G N 1.300 110.114 108.800 0.024 0.000 3.185 663 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 663 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 663 G C 0.368 175.273 174.900 0.007 0.000 1.754 663 G CA 0.389 45.496 45.100 0.012 0.000 1.225 663 G HN 0.443 nan 8.290 nan 0.000 0.539 664 K N -0.616 119.780 120.400 -0.007 0.000 2.644 664 K HA 0.298 4.618 4.320 0.000 0.000 0.231 664 K C 0.618 177.195 176.600 -0.039 0.000 1.493 664 K CA -0.397 55.880 56.287 -0.017 0.000 0.836 664 K CB 0.327 32.818 32.500 -0.015 0.000 1.853 664 K HN 0.141 nan 8.250 nan 0.000 0.390 665 R N 2.465 122.943 120.500 -0.037 0.000 4.860 665 R HA 0.102 4.442 4.340 0.000 0.000 0.191 665 R C -0.629 175.640 176.300 -0.051 0.000 1.936 665 R CA 0.347 56.418 56.100 -0.049 0.000 1.609 665 R CB 0.060 30.338 30.300 -0.038 0.000 1.392 665 R HN 0.161 nan 8.270 nan 0.000 0.844 666 K N 1.137 121.502 120.400 -0.060 0.000 3.394 666 K HA 0.212 4.533 4.320 0.000 0.000 0.166 666 K C -0.282 176.280 176.600 -0.064 0.000 1.063 666 K CA -0.221 56.036 56.287 -0.050 0.000 0.764 666 K CB 1.260 33.746 32.500 -0.022 0.000 0.870 666 K HN 0.125 nan 8.250 nan 0.000 0.556 667 R N 0.870 121.293 120.500 -0.128 0.000 2.346 667 R HA 0.332 4.672 4.340 0.000 0.000 0.311 667 R C 0.545 176.761 176.300 -0.139 0.000 0.983 667 R CA -0.298 55.679 56.100 -0.205 0.000 0.880 667 R CB 1.378 31.405 30.300 -0.456 0.000 1.100 667 R HN 0.271 nan 8.270 nan 0.000 0.453 668 S N 1.973 117.633 115.700 -0.067 0.000 2.645 668 S HA 0.131 4.601 4.470 0.000 0.000 0.266 668 S C 0.221 174.773 174.600 -0.079 0.000 1.258 668 S CA -0.905 57.273 58.200 -0.037 0.000 0.990 668 S CB 1.016 64.241 63.200 0.042 0.000 0.967 668 S HN 0.505 nan 8.310 nan 0.000 0.556 669 Q N 1.809 121.558 119.800 -0.084 0.000 2.428 669 Q HA 0.165 4.505 4.340 0.000 0.000 0.276 669 Q C -2.051 173.858 176.000 -0.152 0.000 1.059 669 Q CA -1.210 54.526 55.803 -0.112 0.000 0.923 669 Q CB 0.073 28.748 28.738 -0.104 0.000 1.283 669 Q HN 0.529 nan 8.270 nan 0.000 0.447 670 P HA -0.042 nan 4.420 nan 0.000 0.271 670 P C -1.066 175.938 177.300 -0.493 0.000 1.220 670 P CA 0.093 63.047 63.100 -0.243 0.000 0.768 670 P CB 0.792 32.394 31.700 -0.164 0.000 0.848 671 Q N 2.390 121.748 119.800 -0.736 0.000 2.271 671 Q HA 0.281 4.621 4.340 0.000 0.000 0.258 671 Q C 0.421 175.966 176.000 -0.759 0.000 0.936 671 Q CA -0.473 54.765 55.803 -0.941 0.000 0.909 671 Q CB 0.684 28.452 28.738 -1.616 0.000 1.253 671 Q HN 0.529 nan 8.270 nan 0.000 0.440 672 H N 1.957 120.905 119.070 -0.202 0.000 2.732 672 H HA 0.358 4.914 4.556 0.000 0.000 0.351 672 H C -0.669 174.772 175.328 0.189 0.000 1.090 672 H CA 0.260 56.306 56.048 -0.003 0.000 1.431 672 H CB 0.596 30.360 29.762 0.003 0.000 1.447 672 H HN 0.509 nan 8.280 nan 0.000 0.582 673 F N 0.901 120.969 119.950 0.198 0.000 2.654 673 F HA 0.204 4.731 4.527 0.000 0.000 0.314 673 F C -0.882 174.960 175.800 0.070 0.000 1.116 673 F CA -0.546 57.554 58.000 0.168 0.000 1.017 673 F CB 1.661 40.847 39.000 0.310 0.000 1.285 673 F HN 0.563 nan 8.300 nan 0.000 0.448 674 T N 1.441 115.821 114.554 -0.291 0.000 2.912 674 T HA 0.621 4.971 4.350 0.000 0.000 0.288 674 T C -1.650 172.899 174.700 -0.251 0.000 1.030 674 T CA -0.524 61.510 62.100 -0.111 0.000 1.020 674 T CB 1.694 70.538 68.868 -0.041 0.000 1.056 674 T HN 0.435 nan 8.240 nan 0.000 0.480 675 Y N 1.009 121.303 120.300 -0.010 0.000 2.328 675 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 675 Y C 0.766 176.652 175.900 -0.023 0.000 0.960 675 Y CA -0.793 57.250 58.100 -0.095 0.000 1.134 675 Y CB 1.155 39.439 38.460 -0.294 0.000 1.166 675 Y HN 0.761 nan 8.280 nan 0.000 0.464 676 H N 4.674 123.781 119.070 0.061 0.000 2.525 676 H HA 0.233 4.789 4.556 0.000 0.000 0.339 676 H C -2.090 173.214 175.328 -0.040 0.000 1.109 676 H CA -2.245 53.800 56.048 -0.006 0.000 1.352 676 H CB 0.983 30.737 29.762 -0.012 0.000 1.461 676 H HN 0.402 nan 8.280 nan 0.000 0.533 677 P HA -0.084 nan 4.420 nan 0.000 0.272 677 P C 0.622 177.892 177.300 -0.049 0.000 1.223 677 P CA -0.085 62.994 63.100 -0.035 0.000 0.784 677 P CB 1.130 32.807 31.700 -0.038 0.000 0.923 678 V N 0.000 119.835 119.914 -0.132 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.220 62.300 -0.133 0.000 1.235 678 V CB 0.000 31.700 31.823 -0.205 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556