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 1a02_1_N 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 CSQRSAHELP 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 0.000 176.418 176.519 -0.168 0.000 1.175 399 W CA 0.000 57.197 57.345 -0.246 0.000 1.226 399 W CB 0.000 29.380 29.460 -0.133 0.000 1.126 400 P HA 0.111 nan 4.420 nan 0.000 0.235 400 P C 0.715 178.024 177.300 0.015 0.000 1.177 400 P CA 0.688 63.847 63.100 0.099 0.000 0.785 400 P CB 0.483 32.230 31.700 0.078 0.000 0.885 401 L N 0.159 121.310 121.223 -0.121 0.000 2.483 401 L HA 0.051 4.391 4.340 -0.000 0.000 0.276 401 L C 0.700 177.443 176.870 -0.211 0.000 1.213 401 L CA -0.045 54.611 54.840 -0.306 0.000 0.843 401 L CB -0.010 41.608 42.059 -0.735 0.000 1.107 401 L HN 0.022 nan 8.230 nan 0.000 0.487 402 S N 1.540 117.148 115.700 -0.154 0.000 2.593 402 S HA 0.441 4.911 4.470 -0.000 0.000 0.269 402 S C -0.033 174.510 174.600 -0.095 0.000 1.334 402 S CA -0.756 57.394 58.200 -0.084 0.000 1.015 402 S CB 1.557 64.721 63.200 -0.062 0.000 0.912 402 S HN 0.626 nan 8.310 nan 0.000 0.541 403 S N 0.164 115.849 115.700 -0.025 0.000 2.565 403 S HA 0.564 5.034 4.470 -0.000 0.000 0.269 403 S C -1.307 173.310 174.600 0.028 0.000 1.153 403 S CA -0.802 57.400 58.200 0.002 0.000 0.835 403 S CB 2.078 65.310 63.200 0.054 0.000 1.122 403 S HN 0.815 nan 8.310 nan 0.000 0.462 404 Q N 0.216 120.039 119.800 0.038 0.000 2.553 404 Q HA 0.526 4.866 4.340 -0.000 0.000 0.293 404 Q C -1.304 174.731 176.000 0.057 0.000 1.038 404 Q CA -0.710 55.117 55.803 0.041 0.000 0.777 404 Q CB 1.645 30.398 28.738 0.026 0.000 1.487 404 Q HN 0.655 nan 8.270 nan 0.000 0.426 405 S N 1.463 117.196 115.700 0.056 0.000 2.752 405 S HA 0.100 4.570 4.470 -0.000 0.000 0.329 405 S C 0.458 175.104 174.600 0.076 0.000 1.204 405 S CA 0.183 58.422 58.200 0.066 0.000 1.252 405 S CB -0.569 62.667 63.200 0.059 0.000 1.053 405 S HN 0.643 nan 8.310 nan 0.000 0.533 406 G N 2.156 111.020 108.800 0.108 0.000 2.661 406 G HA2 0.079 4.039 3.960 -0.000 0.000 0.272 406 G HA3 0.079 4.039 3.960 -0.000 0.000 0.272 406 G C 1.039 176.000 174.900 0.102 0.000 1.296 406 G CA -0.355 44.827 45.100 0.136 0.000 0.998 406 G HN 0.608 nan 8.290 nan 0.000 0.553 407 S N -1.310 114.410 115.700 0.033 0.000 2.537 407 S HA -0.041 4.429 4.470 -0.000 0.000 0.240 407 S C 1.559 176.043 174.600 -0.194 0.000 0.981 407 S CA 1.094 59.219 58.200 -0.126 0.000 0.948 407 S CB -0.331 62.716 63.200 -0.256 0.000 0.759 407 S HN 0.538 nan 8.310 nan 0.000 0.531 408 Y N 0.677 121.015 120.300 0.064 0.000 2.503 408 Y HA 0.323 4.873 4.550 -0.000 0.000 0.277 408 Y C 0.658 176.606 175.900 0.078 0.000 1.102 408 Y CA 0.276 58.425 58.100 0.081 0.000 1.261 408 Y CB 0.173 38.682 38.460 0.082 0.000 1.096 408 Y HN 0.368 nan 8.280 nan 0.000 0.546 409 E N 0.679 121.003 120.200 0.208 0.000 5.777 409 E HA -0.195 4.155 4.350 -0.000 0.000 0.177 409 E C -1.404 175.233 176.600 0.062 0.000 1.390 409 E CA -0.237 56.243 56.400 0.133 0.000 1.310 409 E CB -1.084 28.710 29.700 0.157 0.000 0.995 409 E HN 0.221 nan 8.360 nan 0.000 0.328 410 L N 3.683 124.925 121.223 0.032 0.000 2.360 410 L HA 0.503 4.843 4.340 -0.000 0.000 0.276 410 L C 0.176 177.010 176.870 -0.060 0.000 1.121 410 L CA 0.622 55.433 54.840 -0.048 0.000 0.845 410 L CB 0.780 42.835 42.059 -0.007 0.000 1.143 410 L HN 0.530 nan 8.230 nan 0.000 0.452 411 R N 4.882 125.282 120.500 -0.168 0.000 2.628 411 R HA 0.568 4.908 4.340 -0.000 0.000 0.288 411 R C -1.216 175.026 176.300 -0.098 0.000 0.980 411 R CA -0.690 55.350 56.100 -0.101 0.000 0.891 411 R CB 1.176 31.426 30.300 -0.082 0.000 1.188 411 R HN 0.634 nan 8.270 nan 0.000 0.450 412 I N 4.177 124.739 120.570 -0.012 0.000 2.379 412 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 412 I C 0.682 176.799 176.117 -0.001 0.000 1.063 412 I CA 0.170 61.466 61.300 -0.007 0.000 1.351 412 I CB 1.372 39.418 38.000 0.077 0.000 1.410 412 I HN 0.823 nan 8.210 nan 0.000 0.505 413 E N 4.954 125.137 120.200 -0.028 0.000 2.057 413 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 413 E C 0.000 176.608 176.600 0.013 0.000 0.969 413 E CA 0.944 57.350 56.400 0.010 0.000 0.812 413 E CB 0.422 30.125 29.700 0.005 0.000 0.777 413 E HN 0.413 nan 8.360 nan 0.000 0.455 414 V N 2.850 122.763 119.914 -0.001 0.000 2.304 414 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 414 V C -0.553 175.550 176.094 0.015 0.000 1.018 414 V CA -0.771 61.535 62.300 0.010 0.000 0.814 414 V CB 1.285 33.115 31.823 0.012 0.000 1.021 414 V HN 0.138 nan 8.190 nan 0.000 0.440 415 Q N 6.661 126.473 119.800 0.020 0.000 2.330 415 Q HA 0.215 4.555 4.340 -0.000 0.000 0.279 415 Q C -2.022 173.983 176.000 0.009 0.000 1.024 415 Q CA -1.174 54.642 55.803 0.021 0.000 0.900 415 Q CB 1.097 29.843 28.738 0.012 0.000 1.221 415 Q HN 0.441 nan 8.270 nan 0.000 0.396 416 P HA 0.067 nan 4.420 nan 0.000 0.275 416 P C -0.292 176.991 177.300 -0.028 0.000 1.270 416 P CA -0.321 62.767 63.100 -0.019 0.000 0.791 416 P CB 0.916 32.595 31.700 -0.035 0.000 1.089 417 K N 0.442 120.826 120.400 -0.027 0.000 2.237 417 K HA 0.138 4.458 4.320 -0.000 0.000 0.270 417 K C -1.591 174.985 176.600 -0.040 0.000 1.015 417 K CA -1.548 54.731 56.287 -0.013 0.000 0.949 417 K CB 0.100 32.611 32.500 0.019 0.000 0.976 417 K HN 0.194 nan 8.250 nan 0.000 0.472 418 P HA -0.099 nan 4.420 nan 0.000 0.221 418 P C -0.872 176.163 177.300 -0.441 0.000 1.145 418 P CA 1.340 64.289 63.100 -0.252 0.000 0.795 418 P CB 0.183 31.716 31.700 -0.278 0.000 0.775 419 H N -3.617 115.448 119.070 -0.008 0.000 2.806 419 H HA 0.544 5.100 4.556 0.000 0.000 0.367 419 H C -0.690 174.670 175.328 0.052 0.000 1.136 419 H CA -0.659 55.390 56.048 0.002 0.000 1.178 419 H CB 1.364 31.119 29.762 -0.011 0.000 1.718 419 H HN -0.131 nan 8.280 nan 0.000 0.540 420 H N 0.908 120.015 119.070 0.061 0.000 3.006 420 H HA 0.169 4.725 4.556 -0.000 0.000 0.304 420 H C -0.951 174.384 175.328 0.011 0.000 1.403 420 H CA -0.649 55.407 56.048 0.013 0.000 1.615 420 H CB 0.452 30.195 29.762 -0.032 0.000 1.935 420 H HN 0.572 nan 8.280 nan 0.000 0.626 421 R N 3.330 123.715 120.500 -0.192 0.000 2.513 421 R HA 0.278 4.618 4.340 -0.000 0.000 0.333 421 R C -0.251 175.951 176.300 -0.163 0.000 0.925 421 R CA 0.600 56.631 56.100 -0.115 0.000 1.072 421 R CB -0.015 30.237 30.300 -0.081 0.000 0.914 421 R HN 0.583 nan 8.270 nan 0.000 0.408 422 A N 4.887 127.712 122.820 0.008 0.000 2.327 422 A HA 0.212 4.532 4.320 -0.000 0.000 0.255 422 A C -0.220 177.387 177.584 0.039 0.000 1.099 422 A CA -0.412 51.651 52.037 0.044 0.000 0.801 422 A CB 0.291 19.341 19.000 0.083 0.000 1.062 422 A HN 0.971 nan 8.150 nan 0.000 0.496 423 H N -1.479 117.576 119.070 -0.026 0.000 2.651 423 H HA 0.656 5.212 4.556 -0.000 0.000 0.353 423 H C -1.583 173.704 175.328 -0.069 0.000 1.178 423 H CA -0.564 55.492 56.048 0.013 0.000 1.224 423 H CB 0.555 30.299 29.762 -0.030 0.000 1.702 423 H HN 0.527 nan 8.280 nan 0.000 0.550 424 Y N 0.009 120.361 120.300 0.086 0.000 2.480 424 Y HA 0.135 4.685 4.550 -0.000 0.000 0.323 424 Y C 1.591 177.549 175.900 0.097 0.000 1.267 424 Y CA -0.719 57.397 58.100 0.027 0.000 1.336 424 Y CB 0.906 39.377 38.460 0.019 0.000 1.361 424 Y HN 0.684 nan 8.280 nan 0.000 0.518 425 E N -0.843 119.479 120.200 0.203 0.000 2.481 425 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 425 E C 0.519 177.207 176.600 0.146 0.000 1.047 425 E CA 0.782 57.277 56.400 0.157 0.000 0.867 425 E CB -0.033 29.732 29.700 0.108 0.000 0.858 425 E HN 0.555 nan 8.360 nan 0.000 0.513 426 T N 0.692 115.348 114.554 0.170 0.000 3.163 426 T HA 0.131 4.481 4.350 -0.000 0.000 0.252 426 T C 0.086 174.838 174.700 0.087 0.000 1.056 426 T CA 0.232 62.393 62.100 0.101 0.000 0.947 426 T CB 0.077 68.983 68.868 0.063 0.000 1.016 426 T HN 0.116 nan 8.240 nan 0.000 0.554 427 E N -0.093 120.180 120.200 0.123 0.000 2.442 427 E HA 0.615 4.965 4.350 -0.000 0.000 0.261 427 E C -0.349 176.267 176.600 0.027 0.000 0.935 427 E CA -1.310 55.137 56.400 0.079 0.000 0.856 427 E CB 1.371 31.145 29.700 0.123 0.000 1.571 427 E HN 0.176 nan 8.360 nan 0.000 0.431 428 G N 0.178 108.948 108.800 -0.049 0.000 2.400 428 G HA2 0.334 4.294 3.960 -0.000 0.000 0.333 428 G HA3 0.334 4.294 3.960 -0.000 0.000 0.333 428 G C -0.355 174.323 174.900 -0.371 0.000 1.143 428 G CA -0.446 44.572 45.100 -0.138 0.000 0.914 428 G HN 0.249 nan 8.290 nan 0.000 0.480 429 S N 0.035 115.391 115.700 -0.573 0.000 2.702 429 S HA -0.057 4.413 4.470 -0.000 0.000 0.314 429 S C 1.383 175.694 174.600 -0.483 0.000 1.244 429 S CA 0.052 57.669 58.200 -0.971 0.000 1.058 429 S CB 0.141 63.061 63.200 -0.467 0.000 0.783 429 S HN 0.567 nan 8.310 nan 0.000 0.503 430 R N 3.704 123.972 120.500 -0.388 0.000 2.335 430 R HA 0.248 4.588 4.340 -0.000 0.000 0.223 430 R C 1.351 177.648 176.300 -0.006 0.000 0.940 430 R CA 0.348 56.386 56.100 -0.103 0.000 1.086 430 R CB -0.565 29.712 30.300 -0.038 0.000 1.073 430 R HN 0.935 nan 8.270 nan 0.000 0.504 431 G N 0.758 109.571 108.800 0.022 0.000 2.728 431 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.294 431 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.294 431 G C -0.596 174.458 174.900 0.256 0.000 1.342 431 G CA -0.546 44.631 45.100 0.128 0.000 0.866 431 G HN 0.359 nan 8.290 nan 0.000 0.534 432 A N -0.873 122.070 122.820 0.205 0.000 2.322 432 A HA 0.731 5.051 4.320 -0.000 0.000 0.269 432 A C 0.917 178.526 177.584 0.042 0.000 1.094 432 A CA 0.352 52.476 52.037 0.146 0.000 0.807 432 A CB 0.721 19.837 19.000 0.192 0.000 1.047 432 A HN 1.993 nan 8.150 nan 0.000 0.487 433 V N 1.776 121.580 119.914 -0.184 0.000 2.872 433 V HA 0.130 4.250 4.120 -0.000 0.000 0.307 433 V C 0.451 176.387 176.094 -0.264 0.000 1.072 433 V CA 0.518 62.637 62.300 -0.302 0.000 1.148 433 V CB 0.244 31.856 31.823 -0.352 0.000 0.954 433 V HN 0.968 nan 8.190 nan 0.000 0.490 434 K N 2.140 122.415 120.400 -0.207 0.000 2.331 434 K HA 0.889 5.208 4.320 -0.000 0.000 0.238 434 K C -0.560 175.956 176.600 -0.139 0.000 1.058 434 K CA -0.579 55.515 56.287 -0.322 0.000 0.871 434 K CB 1.768 34.121 32.500 -0.245 0.000 1.292 434 K HN 0.776 nan 8.250 nan 0.000 0.470 435 A N 0.958 123.719 122.820 -0.098 0.000 2.330 435 A HA 0.472 4.792 4.320 -0.000 0.000 0.329 435 A C -2.042 175.535 177.584 -0.013 0.000 1.135 435 A CA -1.734 50.285 52.037 -0.030 0.000 0.817 435 A CB 0.418 19.419 19.000 0.000 0.000 1.269 435 A HN 0.573 nan 8.150 nan 0.000 0.469 436 P HA -0.157 nan 4.420 nan 0.000 0.226 436 P C 1.123 178.429 177.300 0.010 0.000 1.146 436 P CA 1.942 65.045 63.100 0.005 0.000 0.773 436 P CB -0.218 31.485 31.700 0.005 0.000 0.772 437 T N -5.421 109.141 114.554 0.014 0.000 3.113 437 T HA 0.304 4.654 4.350 -0.000 0.000 0.256 437 T C 1.621 176.336 174.700 0.025 0.000 1.131 437 T CA 0.803 62.915 62.100 0.020 0.000 1.074 437 T CB -0.616 68.267 68.868 0.025 0.000 0.944 437 T HN 0.245 nan 8.240 nan 0.000 0.516 438 G N 0.191 109.005 108.800 0.023 0.000 2.213 438 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.226 438 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.226 438 G C 0.660 175.598 174.900 0.063 0.000 0.992 438 G CA -0.048 45.071 45.100 0.031 0.000 0.632 438 G HN 0.954 nan 8.290 nan 0.000 0.511 439 G N -0.844 107.999 108.800 0.072 0.000 2.580 439 G HA2 0.539 4.499 3.960 -0.000 0.000 0.225 439 G HA3 0.539 4.499 3.960 -0.000 0.000 0.225 439 G C -0.162 174.847 174.900 0.181 0.000 1.521 439 G CA 0.000 45.190 45.100 0.150 0.000 1.068 439 G HN 0.531 nan 8.290 nan 0.000 0.564 440 H N -0.361 118.712 119.070 0.005 0.000 2.865 440 H HA 0.316 4.872 4.556 -0.000 0.000 0.372 440 H C -2.241 173.084 175.328 -0.006 0.000 1.173 440 H CA -1.321 54.729 56.048 0.003 0.000 1.147 440 H CB 2.561 32.323 29.762 -0.000 0.000 1.805 440 H HN 0.260 nan 8.280 nan 0.000 0.553 441 P HA 0.034 nan 4.420 nan 0.000 0.271 441 P C -0.558 176.742 177.300 -0.001 0.000 1.218 441 P CA -0.105 63.015 63.100 0.035 0.000 0.780 441 P CB 1.284 33.014 31.700 0.050 0.000 0.901 442 V N 3.751 123.640 119.914 -0.043 0.000 2.588 442 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 442 V C 0.260 176.252 176.094 -0.171 0.000 1.042 442 V CA -0.676 61.568 62.300 -0.094 0.000 0.877 442 V CB 2.381 34.179 31.823 -0.042 0.000 0.996 442 V HN 0.308 nan 8.190 nan 0.000 0.425 443 V N 4.368 124.117 119.914 -0.274 0.000 2.864 443 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 443 V C -0.595 175.343 176.094 -0.260 0.000 1.073 443 V CA -0.416 61.674 62.300 -0.350 0.000 0.956 443 V CB 2.066 33.463 31.823 -0.709 0.000 1.023 443 V HN 0.943 nan 8.190 nan 0.000 0.435 444 Q N 2.273 121.910 119.800 -0.272 0.000 2.403 444 Q HA 0.427 4.767 4.340 -0.000 0.000 0.267 444 Q C -2.107 173.658 176.000 -0.392 0.000 0.991 444 Q CA -0.611 55.025 55.803 -0.279 0.000 0.906 444 Q CB 2.291 30.901 28.738 -0.213 0.000 1.422 444 Q HN 0.747 nan 8.270 nan 0.000 0.400 445 L N 5.023 126.097 121.223 -0.248 0.000 2.278 445 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 445 L C 0.350 177.181 176.870 -0.066 0.000 1.072 445 L CA 0.136 54.875 54.840 -0.168 0.000 0.819 445 L CB 0.497 42.464 42.059 -0.153 0.000 1.176 445 L HN 0.935 nan 8.230 nan 0.000 0.435 446 H N 3.006 122.128 119.070 0.087 0.000 2.317 446 H HA 0.025 4.581 4.556 -0.000 0.000 0.304 446 H C 1.264 176.675 175.328 0.139 0.000 1.067 446 H CA 0.703 56.809 56.048 0.097 0.000 1.352 446 H CB 0.336 30.141 29.762 0.071 0.000 1.398 446 H HN 0.730 nan 8.280 nan 0.000 0.510 447 G N -0.586 108.410 108.800 0.327 0.000 4.464 447 G HA2 0.027 3.987 3.960 -0.000 0.000 0.297 447 G HA3 0.027 3.987 3.960 -0.000 0.000 0.297 447 G C -1.019 174.133 174.900 0.420 0.000 1.342 447 G CA -0.300 44.973 45.100 0.289 0.000 1.335 447 G HN 0.295 nan 8.290 nan 0.000 0.609 448 Y N 2.377 122.798 120.300 0.203 0.000 2.821 448 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 448 Y C 0.413 176.371 175.900 0.096 0.000 1.251 448 Y CA -1.820 56.367 58.100 0.144 0.000 1.494 448 Y CB 0.362 38.813 38.460 -0.014 0.000 1.493 448 Y HN 0.123 nan 8.280 nan 0.000 0.496 449 M N 4.651 124.214 119.600 -0.063 0.000 2.685 449 M HA 0.214 4.694 4.480 -0.000 0.000 0.316 449 M C -0.436 175.648 176.300 -0.359 0.000 1.523 449 M CA 0.540 55.750 55.300 -0.150 0.000 1.472 449 M CB -1.059 31.513 32.600 -0.047 0.000 1.525 449 M HN 0.500 nan 8.290 nan 0.000 0.471 450 E N 1.081 120.959 120.200 -0.536 0.000 2.377 450 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 450 E C -0.706 175.718 176.600 -0.293 0.000 1.111 450 E CA -0.587 55.492 56.400 -0.535 0.000 0.889 450 E CB 1.245 30.323 29.700 -1.037 0.000 1.644 450 E HN 0.447 nan 8.360 nan 0.000 0.464 451 N N 1.053 119.665 118.700 -0.148 0.000 2.636 451 N HA 0.102 4.842 4.740 -0.000 0.000 0.287 451 N C -1.427 174.105 175.510 0.038 0.000 1.817 451 N CA -0.026 53.009 53.050 -0.024 0.000 0.842 451 N CB 0.524 38.996 38.487 -0.025 0.000 1.353 451 N HN 0.094 nan 8.380 nan 0.000 0.500 452 K N 1.276 121.750 120.400 0.122 0.000 2.443 452 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 452 K C -2.775 173.928 176.600 0.171 0.000 0.933 452 K CA -1.586 54.783 56.287 0.137 0.000 0.792 452 K CB 2.577 35.166 32.500 0.150 0.000 1.185 452 K HN 0.077 nan 8.250 nan 0.000 0.425 453 P HA 0.141 nan 4.420 nan 0.000 0.281 453 P C -0.044 177.247 177.300 -0.015 0.000 1.286 453 P CA -0.505 62.615 63.100 0.035 0.000 0.772 453 P CB 0.739 32.450 31.700 0.018 0.000 0.862 454 L N 2.945 124.116 121.223 -0.086 0.000 2.600 454 L HA 0.596 4.936 4.340 -0.000 0.000 0.221 454 L C 1.146 177.957 176.870 -0.099 0.000 1.197 454 L CA 0.080 54.833 54.840 -0.145 0.000 0.838 454 L CB 0.345 42.222 42.059 -0.302 0.000 1.474 454 L HN 0.507 nan 8.230 nan 0.000 0.514 455 G N 0.744 109.483 108.800 -0.103 0.000 2.723 455 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 455 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 455 G C -1.713 173.135 174.900 -0.086 0.000 1.464 455 G CA -0.310 44.746 45.100 -0.072 0.000 1.012 455 G HN 0.306 nan 8.290 nan 0.000 0.522 456 L N 1.695 122.878 121.223 -0.067 0.000 2.290 456 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 456 L C 0.393 177.274 176.870 0.019 0.000 1.078 456 L CA -0.197 54.616 54.840 -0.046 0.000 0.815 456 L CB 1.163 43.186 42.059 -0.061 0.000 1.162 456 L HN 0.544 nan 8.230 nan 0.000 0.435 457 Q N 4.766 124.591 119.800 0.041 0.000 2.222 457 Q HA 0.654 4.994 4.340 -0.000 0.000 0.252 457 Q C -1.222 174.894 176.000 0.192 0.000 0.926 457 Q CA -0.444 55.421 55.803 0.102 0.000 0.899 457 Q CB 2.163 30.956 28.738 0.090 0.000 1.250 457 Q HN 0.590 nan 8.270 nan 0.000 0.441 458 I N 2.640 123.326 120.570 0.193 0.000 2.619 458 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 458 I C -0.968 175.237 176.117 0.148 0.000 1.100 458 I CA -0.895 60.476 61.300 0.117 0.000 1.043 458 I CB 1.312 39.405 38.000 0.155 0.000 1.239 458 I HN 0.529 nan 8.210 nan 0.000 0.420 459 F N 4.842 124.751 119.950 -0.069 0.000 2.686 459 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 459 F C -1.630 174.119 175.800 -0.085 0.000 1.128 459 F CA -1.223 56.750 58.000 -0.045 0.000 0.946 459 F CB 0.957 39.947 39.000 -0.018 0.000 1.336 459 F HN 0.021 nan 8.300 nan 0.000 0.457 460 I N 2.318 122.901 120.570 0.022 0.000 2.325 460 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 460 I C 0.546 176.708 176.117 0.075 0.000 1.019 460 I CA -0.241 61.020 61.300 -0.064 0.000 1.302 460 I CB 0.509 38.515 38.000 0.010 0.000 1.401 460 I HN 0.906 nan 8.210 nan 0.000 0.485 461 G N 4.253 113.014 108.800 -0.066 0.000 2.537 461 G HA2 0.596 4.556 3.960 -0.000 0.000 0.323 461 G HA3 0.596 4.556 3.960 -0.000 0.000 0.323 461 G C 0.136 175.125 174.900 0.149 0.000 1.207 461 G CA -0.365 44.792 45.100 0.095 0.000 0.976 461 G HN 0.608 nan 8.290 nan 0.000 0.487 462 T N -2.027 112.627 114.554 0.167 0.000 2.652 462 T HA 0.587 4.937 4.350 -0.000 0.000 0.345 462 T C 0.689 175.443 174.700 0.091 0.000 1.051 462 T CA 0.809 63.007 62.100 0.163 0.000 1.021 462 T CB 0.909 69.768 68.868 -0.014 0.000 1.141 462 T HN 1.797 nan 8.240 nan 0.000 0.518 463 A N -0.718 122.147 122.820 0.074 0.000 4.642 463 A HA 0.678 4.997 4.320 -0.000 0.000 0.248 463 A C -0.658 176.942 177.584 0.027 0.000 0.987 463 A CA 0.047 52.102 52.037 0.031 0.000 0.622 463 A CB -0.393 18.615 19.000 0.012 0.000 1.769 463 A HN 0.979 nan 8.150 nan 0.000 0.864 464 D N -0.955 119.453 120.400 0.012 0.000 3.841 464 D HA -0.114 4.526 4.640 -0.000 0.000 0.276 464 D C -0.453 175.853 176.300 0.010 0.000 2.088 464 D CA 1.264 55.266 54.000 0.004 0.000 1.152 464 D CB -0.349 40.462 40.800 0.018 0.000 0.944 464 D HN 0.535 nan 8.370 nan 0.000 1.144 465 E N 2.022 122.229 120.200 0.012 0.000 2.110 465 E HA 0.168 4.518 4.350 -0.000 0.000 0.300 465 E C 0.076 176.698 176.600 0.036 0.000 1.278 465 E CA 0.235 56.657 56.400 0.037 0.000 1.365 465 E CB -0.084 29.639 29.700 0.039 0.000 1.283 465 E HN 0.166 nan 8.360 nan 0.000 0.490 466 R N 0.201 120.719 120.500 0.031 0.000 2.869 466 R HA 0.507 4.847 4.340 -0.000 0.000 0.263 466 R C -0.097 176.217 176.300 0.023 0.000 1.066 466 R CA -1.177 54.937 56.100 0.024 0.000 0.960 466 R CB 1.161 31.469 30.300 0.014 0.000 1.221 466 R HN 0.026 nan 8.270 nan 0.000 0.474 467 I N 2.598 123.179 120.570 0.018 0.000 2.416 467 I HA 0.044 4.214 4.170 -0.000 0.000 0.288 467 I C 0.714 176.845 176.117 0.025 0.000 1.051 467 I CA -0.555 60.756 61.300 0.018 0.000 1.375 467 I CB 0.645 38.652 38.000 0.012 0.000 1.407 467 I HN 0.449 nan 8.210 nan 0.000 0.516 468 L N 8.489 129.732 121.223 0.033 0.000 2.573 468 L HA -0.013 4.327 4.340 -0.000 0.000 0.290 468 L C 0.136 177.052 176.870 0.077 0.000 1.247 468 L CA 1.014 55.885 54.840 0.052 0.000 0.876 468 L CB -0.232 41.861 42.059 0.056 0.000 1.123 468 L HN 0.863 nan 8.230 nan 0.000 0.505 469 K N 3.708 124.170 120.400 0.103 0.000 2.642 469 K HA 0.552 4.872 4.320 -0.000 0.000 0.290 469 K C -3.010 173.696 176.600 0.177 0.000 1.006 469 K CA -1.583 54.776 56.287 0.120 0.000 0.869 469 K CB 0.999 33.526 32.500 0.046 0.000 1.499 469 K HN 0.163 nan 8.250 nan 0.000 0.403 470 P HA 0.009 nan 4.420 nan 0.000 0.267 470 P C -0.853 176.533 177.300 0.145 0.000 1.209 470 P CA 0.010 63.251 63.100 0.235 0.000 0.763 470 P CB 0.263 32.006 31.700 0.072 0.000 0.816 471 H N 2.550 121.695 119.070 0.125 0.000 2.871 471 H HA 0.120 4.676 4.556 -0.000 0.000 0.355 471 H C 1.081 176.393 175.328 -0.027 0.000 1.092 471 H CA 0.515 56.619 56.048 0.094 0.000 1.420 471 H CB 1.069 30.958 29.762 0.213 0.000 1.400 471 H HN 0.445 nan 8.280 nan 0.000 0.604 472 A N 3.986 126.762 122.820 -0.072 0.000 2.169 472 A HA 0.031 4.351 4.320 -0.000 0.000 0.210 472 A C 1.288 178.619 177.584 -0.422 0.000 1.168 472 A CA -0.031 51.794 52.037 -0.354 0.000 0.813 472 A CB 0.073 18.677 19.000 -0.661 0.000 0.861 472 A HN 0.529 nan 8.150 nan 0.000 0.481 473 F N -2.003 118.091 119.950 0.240 0.000 2.746 473 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 473 F C 0.141 175.644 175.800 -0.496 0.000 1.113 473 F CA -0.160 57.755 58.000 -0.142 0.000 1.367 473 F CB -0.097 38.779 39.000 -0.206 0.000 1.111 473 F HN 0.097 nan 8.300 nan 0.000 0.590 474 Y N -0.102 120.213 120.300 0.025 0.000 2.562 474 Y HA 0.644 5.194 4.550 -0.000 0.000 0.343 474 Y C -0.079 175.801 175.900 -0.033 0.000 1.025 474 Y CA -1.292 56.750 58.100 -0.098 0.000 1.082 474 Y CB 1.374 39.684 38.460 -0.250 0.000 1.264 474 Y HN -0.263 nan 8.280 nan 0.000 0.478 475 Q N 0.915 120.792 119.800 0.129 0.000 2.416 475 Q HA 0.492 4.832 4.340 -0.000 0.000 0.281 475 Q C -1.214 174.841 176.000 0.091 0.000 1.067 475 Q CA -1.049 54.812 55.803 0.097 0.000 0.809 475 Q CB 2.901 31.677 28.738 0.063 0.000 1.418 475 Q HN 0.584 nan 8.270 nan 0.000 0.411 476 V N -0.412 119.560 119.914 0.097 0.000 2.686 476 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 476 V C 0.184 176.368 176.094 0.151 0.000 1.055 476 V CA -0.384 61.974 62.300 0.096 0.000 1.050 476 V CB 0.829 32.705 31.823 0.087 0.000 0.984 476 V HN 0.695 nan 8.190 nan 0.000 0.482 477 H N 3.713 122.823 119.070 0.067 0.000 2.505 477 H HA 0.556 5.112 4.556 -0.000 0.000 0.338 477 H C 0.275 175.650 175.328 0.077 0.000 1.057 477 H CA -0.494 55.614 56.048 0.101 0.000 1.202 477 H CB 1.493 31.366 29.762 0.186 0.000 1.466 477 H HN 0.963 nan 8.280 nan 0.000 0.499 478 R N 3.601 123.895 120.500 -0.344 0.000 2.459 478 R HA 0.385 4.725 4.340 -0.000 0.000 0.301 478 R C 0.642 176.670 176.300 -0.453 0.000 1.286 478 R CA 0.440 56.352 56.100 -0.313 0.000 1.046 478 R CB -1.945 28.192 30.300 -0.270 0.000 1.071 478 R HN 0.611 nan 8.270 nan 0.000 0.512 479 I N 2.099 122.574 120.570 -0.158 0.000 2.671 479 I HA 0.496 4.665 4.170 -0.000 0.000 0.285 479 I C 1.842 177.856 176.117 -0.173 0.000 1.148 479 I CA 0.544 61.831 61.300 -0.021 0.000 1.386 479 I CB -0.865 37.191 38.000 0.094 0.000 1.406 479 I HN 0.939 nan 8.210 nan 0.000 0.540 480 T N 4.014 118.463 114.554 -0.176 0.000 3.093 480 T HA 0.426 4.775 4.350 -0.000 0.000 0.270 480 T C 1.889 176.511 174.700 -0.130 0.000 1.170 480 T CA 1.670 63.646 62.100 -0.206 0.000 1.072 480 T CB -0.887 67.911 68.868 -0.116 0.000 0.863 480 T HN 2.874 nan 8.240 nan 0.000 0.562 481 G N -0.315 108.435 108.800 -0.083 0.000 2.756 481 G HA2 0.100 4.060 3.960 -0.000 0.000 0.678 481 G HA3 0.100 4.060 3.960 -0.000 0.000 0.678 481 G C -0.607 174.278 174.900 -0.025 0.000 1.349 481 G CA -0.204 44.866 45.100 -0.050 0.000 0.847 481 G HN 0.644 nan 8.290 nan 0.000 0.548 482 K N -0.926 119.461 120.400 -0.023 0.000 2.401 482 K HA 0.864 5.183 4.320 -0.000 0.000 0.255 482 K C 2.307 178.897 176.600 -0.017 0.000 1.062 482 K CA 0.502 56.782 56.287 -0.012 0.000 0.999 482 K CB -0.572 31.924 32.500 -0.007 0.000 1.415 482 K HN 1.075 nan 8.250 nan 0.000 0.576 483 T N -0.539 114.008 114.554 -0.012 0.000 2.822 483 T HA 0.031 4.381 4.350 -0.000 0.000 0.270 483 T C 0.816 175.507 174.700 -0.016 0.000 1.064 483 T CA 2.201 64.295 62.100 -0.011 0.000 1.131 483 T CB -0.738 68.125 68.868 -0.008 0.000 0.858 483 T HN 0.398 nan 8.240 nan 0.000 0.483 484 V N 1.312 121.212 119.914 -0.024 0.000 2.465 484 V HA 0.764 4.884 4.120 -0.000 0.000 0.263 484 V C 0.400 176.469 176.094 -0.042 0.000 0.981 484 V CA -0.367 61.916 62.300 -0.029 0.000 0.838 484 V CB 0.013 31.818 31.823 -0.029 0.000 1.068 484 V HN 0.528 nan 8.190 nan 0.000 0.458 485 T N 1.138 115.671 114.554 -0.035 0.000 2.754 485 T HA 0.386 4.736 4.350 -0.000 0.000 0.282 485 T C 1.285 175.961 174.700 -0.039 0.000 0.923 485 T CA 0.732 62.806 62.100 -0.042 0.000 1.164 485 T CB -0.186 68.662 68.868 -0.033 0.000 0.873 485 T HN 0.700 nan 8.240 nan 0.000 0.537 486 T N 2.651 117.169 114.554 -0.061 0.000 2.701 486 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 486 T C 1.075 175.757 174.700 -0.030 0.000 1.040 486 T CA 1.381 63.449 62.100 -0.053 0.000 1.147 486 T CB 0.051 68.869 68.868 -0.082 0.000 0.865 486 T HN 0.652 nan 8.240 nan 0.000 0.426 487 T N 2.515 117.054 114.554 -0.025 0.000 2.824 487 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 487 T C -0.018 174.708 174.700 0.043 0.000 0.995 487 T CA -0.592 61.510 62.100 0.004 0.000 1.009 487 T CB 1.724 70.593 68.868 0.002 0.000 0.955 487 T HN 0.031 nan 8.240 nan 0.000 0.452 488 S N 1.710 117.451 115.700 0.067 0.000 2.632 488 S HA 0.617 5.087 4.470 -0.000 0.000 0.267 488 S C -0.802 173.923 174.600 0.209 0.000 1.276 488 S CA -0.666 57.617 58.200 0.137 0.000 0.998 488 S CB 0.243 63.493 63.200 0.083 0.000 0.953 488 S HN 0.723 nan 8.310 nan 0.000 0.547 489 Y N -0.609 119.684 120.300 -0.011 0.000 2.588 489 Y HA 0.762 5.312 4.550 0.000 0.000 0.343 489 Y C -0.967 174.927 175.900 -0.011 0.000 1.065 489 Y CA -1.519 56.576 58.100 -0.009 0.000 1.038 489 Y CB 0.963 39.416 38.460 -0.012 0.000 1.297 489 Y HN 0.648 nan 8.280 nan 0.000 0.467 490 E N 2.343 122.337 120.200 -0.344 0.000 2.272 490 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 490 E C -1.864 174.593 176.600 -0.238 0.000 0.877 490 E CA -1.040 55.119 56.400 -0.402 0.000 0.755 490 E CB 1.935 31.521 29.700 -0.190 0.000 1.192 490 E HN 0.740 nan 8.360 nan 0.000 0.422 491 K N 6.296 126.557 120.400 -0.232 0.000 2.449 491 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 491 K C -0.784 175.790 176.600 -0.042 0.000 0.989 491 K CA -0.420 55.836 56.287 -0.051 0.000 0.916 491 K CB 0.410 32.936 32.500 0.042 0.000 1.136 491 K HN 0.453 nan 8.250 nan 0.000 0.439 492 I N 2.409 122.964 120.570 -0.024 0.000 3.023 492 I HA 0.578 4.748 4.170 -0.000 0.000 0.312 492 I C 0.174 176.277 176.117 -0.024 0.000 1.056 492 I CA -1.306 59.973 61.300 -0.034 0.000 1.033 492 I CB 1.577 39.548 38.000 -0.049 0.000 1.233 492 I HN 0.291 nan 8.210 nan 0.000 0.462 493 V N -1.568 118.321 119.914 -0.042 0.000 3.119 493 V HA 1.020 5.140 4.120 -0.000 0.000 0.309 493 V C 0.194 176.242 176.094 -0.078 0.000 1.304 493 V CA -0.206 62.067 62.300 -0.044 0.000 1.057 493 V CB 1.141 32.945 31.823 -0.032 0.000 1.150 493 V HN 1.220 nan 8.190 nan 0.000 0.474 494 G N 0.349 109.104 108.800 -0.076 0.000 2.828 494 G HA2 0.029 3.989 3.960 -0.000 0.000 0.226 494 G HA3 0.029 3.989 3.960 -0.000 0.000 0.226 494 G C 0.114 174.964 174.900 -0.084 0.000 1.090 494 G CA 0.376 45.417 45.100 -0.098 0.000 1.035 494 G HN 1.544 nan 8.290 nan 0.000 0.578 495 N N -1.197 117.467 118.700 -0.060 0.000 2.980 495 N HA -0.207 4.533 4.740 -0.000 0.000 0.213 495 N C 0.173 175.658 175.510 -0.041 0.000 0.892 495 N CA 1.802 54.822 53.050 -0.050 0.000 1.025 495 N CB -0.976 37.477 38.487 -0.057 0.000 1.030 495 N HN 1.328 nan 8.380 nan 0.000 0.585 496 T N -1.151 113.377 114.554 -0.042 0.000 3.011 496 T HA 0.437 4.787 4.350 -0.000 0.000 0.303 496 T C -0.573 174.128 174.700 0.002 0.000 0.997 496 T CA -0.777 61.316 62.100 -0.011 0.000 1.007 496 T CB 2.357 71.213 68.868 -0.019 0.000 1.017 496 T HN 0.176 nan 8.240 nan 0.000 0.443 497 K N 1.941 122.365 120.400 0.040 0.000 2.436 497 K HA 0.455 4.774 4.320 -0.000 0.000 0.275 497 K C -0.660 175.994 176.600 0.091 0.000 0.999 497 K CA -0.263 56.056 56.287 0.054 0.000 0.980 497 K CB 0.543 33.086 32.500 0.072 0.000 0.919 497 K HN 0.545 nan 8.250 nan 0.000 0.484 498 V N 5.074 125.031 119.914 0.072 0.000 2.577 498 V HA 0.272 4.392 4.120 -0.000 0.000 0.303 498 V C -0.386 175.762 176.094 0.090 0.000 1.042 498 V CA -0.886 61.478 62.300 0.108 0.000 0.872 498 V CB 1.578 33.434 31.823 0.054 0.000 0.998 498 V HN 0.645 nan 8.190 nan 0.000 0.423 499 L N 3.438 124.733 121.223 0.120 0.000 2.275 499 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 499 L C -0.120 176.806 176.870 0.093 0.000 1.046 499 L CA -0.295 54.614 54.840 0.114 0.000 0.805 499 L CB 1.757 43.900 42.059 0.140 0.000 1.193 499 L HN 0.750 nan 8.230 nan 0.000 0.426 500 E N 5.055 125.286 120.200 0.052 0.000 2.133 500 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 500 E C -1.098 175.517 176.600 0.026 0.000 0.930 500 E CA -0.448 55.966 56.400 0.023 0.000 0.770 500 E CB 1.128 30.819 29.700 -0.016 0.000 1.104 500 E HN 0.443 nan 8.360 nan 0.000 0.403 501 I N 1.645 122.230 120.570 0.026 0.000 2.582 501 I HA 0.686 4.856 4.170 -0.000 0.000 0.292 501 I C -2.561 173.549 176.117 -0.012 0.000 1.066 501 I CA -2.733 58.580 61.300 0.021 0.000 1.053 501 I CB 2.402 40.423 38.000 0.035 0.000 1.241 501 I HN 0.305 nan 8.210 nan 0.000 0.421 502 P HA 0.083 nan 4.420 nan 0.000 0.267 502 P C -0.981 176.291 177.300 -0.047 0.000 1.200 502 P CA -0.000 63.081 63.100 -0.030 0.000 0.772 502 P CB 1.238 32.928 31.700 -0.018 0.000 0.855 503 L N 2.746 123.932 121.223 -0.062 0.000 2.384 503 L HA 0.209 4.548 4.340 -0.000 0.000 0.261 503 L C 0.540 177.383 176.870 -0.044 0.000 1.024 503 L CA -0.575 54.219 54.840 -0.077 0.000 0.899 503 L CB 0.789 42.770 42.059 -0.131 0.000 1.243 503 L HN 0.271 nan 8.230 nan 0.000 0.449 504 E N 4.657 124.845 120.200 -0.020 0.000 2.344 504 E HA 0.098 4.448 4.350 -0.000 0.000 0.270 504 E C -1.659 174.960 176.600 0.031 0.000 1.021 504 E CA -1.725 54.679 56.400 0.007 0.000 0.887 504 E CB 0.984 30.686 29.700 0.003 0.000 0.997 504 E HN 0.337 nan 8.360 nan 0.000 0.429 505 P HA -0.111 nan 4.420 nan 0.000 0.221 505 P C 0.607 177.936 177.300 0.049 0.000 1.150 505 P CA 1.065 64.216 63.100 0.084 0.000 0.800 505 P CB 0.437 32.194 31.700 0.094 0.000 0.787 506 K N 0.452 120.871 120.400 0.032 0.000 2.057 506 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 506 K C 1.520 178.131 176.600 0.018 0.000 1.050 506 K CA 1.372 57.672 56.287 0.021 0.000 0.935 506 K CB -0.695 31.813 32.500 0.014 0.000 0.715 506 K HN 0.127 nan 8.250 nan 0.000 0.439 507 N N 0.924 119.634 118.700 0.015 0.000 2.362 507 N HA 0.043 4.783 4.740 -0.000 0.000 0.211 507 N C -0.818 174.702 175.510 0.017 0.000 1.170 507 N CA -0.043 53.013 53.050 0.009 0.000 0.828 507 N CB -0.044 38.442 38.487 -0.003 0.000 1.034 507 N HN 0.229 nan 8.380 nan 0.000 0.475 508 N N 0.425 119.144 118.700 0.032 0.000 2.780 508 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 508 N C -0.512 175.029 175.510 0.052 0.000 1.102 508 N CA -0.075 53.003 53.050 0.048 0.000 0.697 508 N CB -0.369 38.145 38.487 0.044 0.000 1.028 508 N HN 0.040 nan 8.380 nan 0.000 0.554 509 M N -1.647 117.981 119.600 0.046 0.000 2.282 509 M HA -0.251 4.229 4.480 -0.000 0.000 0.199 509 M C 0.230 176.510 176.300 -0.033 0.000 0.349 509 M CA 1.516 56.826 55.300 0.018 0.000 0.416 509 M CB -1.971 30.666 32.600 0.062 0.000 1.366 509 M HN 0.387 nan 8.290 nan 0.000 0.907 510 R N -0.661 119.821 120.500 -0.030 0.000 2.758 510 R HA 0.851 5.191 4.340 -0.000 0.000 0.265 510 R C -0.371 175.884 176.300 -0.075 0.000 1.016 510 R CA 0.084 56.150 56.100 -0.057 0.000 1.040 510 R CB 1.738 32.023 30.300 -0.025 0.000 1.152 510 R HN 0.339 nan 8.270 nan 0.000 0.503 511 A N 1.102 123.859 122.820 -0.106 0.000 2.465 511 A HA 0.394 4.714 4.320 -0.000 0.000 0.292 511 A C -1.187 176.327 177.584 -0.116 0.000 1.041 511 A CA -0.606 51.365 52.037 -0.110 0.000 0.718 511 A CB 1.883 20.801 19.000 -0.138 0.000 1.266 511 A HN 0.579 nan 8.150 nan 0.000 0.403 512 T N 3.870 118.379 114.554 -0.076 0.000 2.767 512 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 512 T C 0.157 174.837 174.700 -0.034 0.000 0.963 512 T CA -0.153 61.916 62.100 -0.052 0.000 1.019 512 T CB 0.168 69.009 68.868 -0.045 0.000 0.923 512 T HN 0.417 nan 8.240 nan 0.000 0.468 513 I N 5.150 125.720 120.570 -0.000 0.000 2.301 513 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 513 I C 0.476 176.697 176.117 0.173 0.000 1.046 513 I CA -0.505 60.828 61.300 0.056 0.000 1.282 513 I CB 0.594 38.637 38.000 0.072 0.000 1.409 513 I HN 0.734 nan 8.210 nan 0.000 0.484 514 D N 3.322 123.802 120.400 0.133 0.000 2.523 514 D HA -0.003 4.637 4.640 -0.000 0.000 0.269 514 D C 0.834 177.196 176.300 0.102 0.000 1.374 514 D CA -0.044 54.080 54.000 0.206 0.000 0.820 514 D CB -0.539 40.127 40.800 -0.222 0.000 1.211 514 D HN 0.513 nan 8.370 nan 0.000 0.502 515 C N -0.246 119.093 119.300 0.065 0.000 2.974 515 C HA 0.867 5.326 4.460 -0.000 0.000 0.282 515 C C 0.904 175.917 174.990 0.037 0.000 1.292 515 C CA -0.497 58.530 59.018 0.015 0.000 1.710 515 C CB -0.828 26.919 27.740 0.012 0.000 2.036 515 C HN 0.399 nan 8.230 nan 0.000 0.629 516 A N 1.025 123.891 122.820 0.077 0.000 2.267 516 A HA 0.772 5.092 4.320 -0.000 0.000 0.315 516 A C 0.294 177.909 177.584 0.052 0.000 1.297 516 A CA 0.398 52.477 52.037 0.070 0.000 0.865 516 A CB 0.181 19.224 19.000 0.072 0.000 1.165 516 A HN 0.690 nan 8.150 nan 0.000 0.513 517 G N 0.738 109.612 108.800 0.123 0.000 2.735 517 G HA2 0.679 4.639 3.960 -0.000 0.000 0.301 517 G HA3 0.679 4.639 3.960 -0.000 0.000 0.301 517 G C -0.843 174.137 174.900 0.134 0.000 1.279 517 G CA -0.746 44.454 45.100 0.166 0.000 1.019 517 G HN 0.671 nan 8.290 nan 0.000 0.497 518 I N 0.522 121.191 120.570 0.164 0.000 2.447 518 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 518 I C -0.962 175.082 176.117 -0.121 0.000 1.023 518 I CA -0.644 60.689 61.300 0.056 0.000 1.083 518 I CB 1.915 39.935 38.000 0.033 0.000 1.245 518 I HN 0.282 nan 8.210 nan 0.000 0.434 519 L N 6.693 127.808 121.223 -0.180 0.000 2.325 519 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 519 L C -0.414 176.321 176.870 -0.226 0.000 1.054 519 L CA -0.109 54.470 54.840 -0.435 0.000 0.804 519 L CB 1.257 43.171 42.059 -0.241 0.000 1.200 519 L HN 0.523 nan 8.230 nan 0.000 0.436 520 K N 4.237 124.383 120.400 -0.423 0.000 2.244 520 K HA 0.655 4.975 4.320 -0.000 0.000 0.260 520 K C -1.524 174.755 176.600 -0.534 0.000 0.951 520 K CA -0.336 55.606 56.287 -0.575 0.000 0.826 520 K CB 0.992 33.017 32.500 -0.792 0.000 1.108 520 K HN 0.705 nan 8.250 nan 0.000 0.433 521 L N 3.754 124.756 121.223 -0.368 0.000 2.399 521 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 521 L C 0.419 177.242 176.870 -0.079 0.000 1.089 521 L CA -1.120 53.627 54.840 -0.157 0.000 0.802 521 L CB 1.226 43.243 42.059 -0.070 0.000 1.180 521 L HN 0.530 nan 8.230 nan 0.000 0.454 522 R N 1.325 121.848 120.500 0.038 0.000 2.401 522 R HA 0.097 4.437 4.340 -0.000 0.000 0.299 522 R C 0.589 176.950 176.300 0.102 0.000 1.064 522 R CA -0.101 56.057 56.100 0.097 0.000 1.000 522 R CB 0.253 30.617 30.300 0.106 0.000 0.973 522 R HN 0.630 nan 8.270 nan 0.000 0.438 523 N N 2.275 121.018 118.700 0.072 0.000 2.021 523 N HA -0.283 4.457 4.740 -0.000 0.000 0.198 523 N C 1.698 177.277 175.510 0.116 0.000 1.041 523 N CA 1.598 54.692 53.050 0.073 0.000 0.862 523 N CB -0.163 38.281 38.487 -0.071 0.000 1.048 523 N HN 0.671 nan 8.380 nan 0.000 0.427 524 A N 0.806 123.666 122.820 0.066 0.000 2.139 524 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 524 A C 1.501 179.124 177.584 0.065 0.000 1.159 524 A CA 1.604 53.675 52.037 0.058 0.000 0.662 524 A CB -0.231 18.792 19.000 0.037 0.000 0.796 524 A HN 0.267 nan 8.150 nan 0.000 0.463 525 D N -0.553 119.893 120.400 0.076 0.000 2.216 525 D HA -0.008 4.631 4.640 -0.000 0.000 0.208 525 D C 1.856 178.191 176.300 0.059 0.000 0.960 525 D CA 0.612 54.647 54.000 0.058 0.000 0.861 525 D CB -0.039 40.791 40.800 0.050 0.000 0.985 525 D HN 0.341 nan 8.370 nan 0.000 0.493 526 I N 1.430 122.061 120.570 0.102 0.000 2.206 526 I HA -0.123 4.047 4.170 -0.000 0.000 0.239 526 I C 2.116 178.281 176.117 0.080 0.000 1.078 526 I CA 1.009 62.349 61.300 0.067 0.000 1.367 526 I CB -1.189 36.857 38.000 0.077 0.000 1.078 526 I HN -0.016 nan 8.210 nan 0.000 0.413 527 E N 0.783 121.085 120.200 0.169 0.000 2.267 527 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 527 E C 2.178 178.818 176.600 0.067 0.000 0.998 527 E CA 0.517 56.995 56.400 0.129 0.000 0.830 527 E CB -0.087 29.695 29.700 0.137 0.000 0.751 527 E HN 0.243 nan 8.360 nan 0.000 0.491 528 L N 1.927 123.183 121.223 0.055 0.000 2.042 528 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 528 L C 1.023 177.906 176.870 0.021 0.000 1.076 528 L CA 1.528 56.388 54.840 0.034 0.000 0.749 528 L CB -0.672 41.405 42.059 0.030 0.000 0.893 528 L HN 0.081 nan 8.230 nan 0.000 0.432 529 R N 1.328 121.836 120.500 0.014 0.000 2.489 529 R HA 0.073 4.412 4.340 -0.000 0.000 0.287 529 R C -0.017 176.282 176.300 -0.001 0.000 1.053 529 R CA -0.554 55.546 56.100 0.000 0.000 1.036 529 R CB 0.373 30.665 30.300 -0.013 0.000 0.966 529 R HN -0.082 nan 8.270 nan 0.000 0.432 530 K N 1.810 122.209 120.400 -0.001 0.000 2.451 530 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 530 K C 0.857 177.453 176.600 -0.007 0.000 1.020 530 K CA 1.452 57.738 56.287 -0.001 0.000 1.008 530 K CB 0.547 33.047 32.500 -0.001 0.000 0.917 530 K HN 0.848 nan 8.250 nan 0.000 0.478 531 G N 2.766 111.563 108.800 -0.004 0.000 2.352 531 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.204 531 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.204 531 G C -0.444 174.450 174.900 -0.010 0.000 1.004 531 G CA -0.445 44.649 45.100 -0.009 0.000 0.648 531 G HN 0.554 nan 8.290 nan 0.000 0.491 532 E N 1.557 121.751 120.200 -0.010 0.000 2.290 532 E HA 0.487 4.837 4.350 -0.000 0.000 0.277 532 E C 1.319 177.932 176.600 0.022 0.000 1.035 532 E CA 0.703 57.099 56.400 -0.007 0.000 0.873 532 E CB 1.322 31.013 29.700 -0.014 0.000 1.029 532 E HN 0.529 nan 8.360 nan 0.000 0.419 533 T N -1.143 113.427 114.554 0.028 0.000 3.003 533 T HA 0.148 4.497 4.350 -0.000 0.000 0.261 533 T C 0.291 175.031 174.700 0.067 0.000 1.003 533 T CA -0.423 61.700 62.100 0.040 0.000 0.917 533 T CB 0.417 69.300 68.868 0.025 0.000 1.084 533 T HN 0.064 nan 8.240 nan 0.000 0.522 534 D N 2.332 122.792 120.400 0.100 0.000 2.313 534 D HA 0.439 5.079 4.640 -0.000 0.000 0.247 534 D C 0.368 176.826 176.300 0.263 0.000 1.094 534 D CA -0.549 53.554 54.000 0.172 0.000 0.925 534 D CB 1.329 42.259 40.800 0.216 0.000 1.188 534 D HN 0.564 nan 8.370 nan 0.000 0.430 535 I N -2.276 118.394 120.570 0.166 0.000 2.607 535 I HA 0.552 4.722 4.170 -0.000 0.000 0.305 535 I C 1.220 177.193 176.117 -0.240 0.000 0.995 535 I CA -0.942 60.386 61.300 0.048 0.000 1.148 535 I CB 1.889 39.885 38.000 -0.008 0.000 1.323 535 I HN 0.324 nan 8.210 nan 0.000 0.461 536 G N 3.118 111.569 108.800 -0.582 0.000 2.426 536 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 536 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 536 G C 0.930 175.553 174.900 -0.461 0.000 1.156 536 G CA -0.336 44.087 45.100 -1.130 0.000 0.802 536 G HN 0.698 nan 8.290 nan 0.000 0.534 537 R N 1.209 121.558 120.500 -0.252 0.000 2.976 537 R HA -0.015 4.325 4.340 -0.000 0.000 0.354 537 R C 0.471 176.714 176.300 -0.094 0.000 0.794 537 R CA 0.799 56.821 56.100 -0.130 0.000 1.085 537 R CB -0.462 29.790 30.300 -0.080 0.000 0.896 537 R HN 0.354 nan 8.270 nan 0.000 0.393 538 K N 0.796 121.157 120.400 -0.066 0.000 3.500 538 K HA -0.283 4.037 4.320 -0.000 0.000 0.313 538 K C -0.402 176.201 176.600 0.005 0.000 1.338 538 K CA 1.354 57.628 56.287 -0.022 0.000 0.963 538 K CB -1.220 31.268 32.500 -0.021 0.000 1.267 538 K HN 0.639 nan 8.250 nan 0.000 0.448 539 N N 1.549 120.244 118.700 -0.007 0.000 3.229 539 N HA 0.059 4.799 4.740 -0.000 0.000 0.275 539 N C 0.378 176.022 175.510 0.224 0.000 1.225 539 N CA 0.493 53.603 53.050 0.100 0.000 1.119 539 N CB 0.485 39.022 38.487 0.083 0.000 1.392 539 N HN 0.245 nan 8.380 nan 0.000 0.520 540 T N -1.970 112.689 114.554 0.174 0.000 3.085 540 T HA 0.362 4.712 4.350 -0.000 0.000 0.264 540 T C 0.721 175.430 174.700 0.016 0.000 1.019 540 T CA -0.273 61.952 62.100 0.207 0.000 0.910 540 T CB 0.205 69.175 68.868 0.170 0.000 1.059 540 T HN 0.120 nan 8.240 nan 0.000 0.542 541 R N 0.315 120.837 120.500 0.036 0.000 2.528 541 R HA 0.786 5.126 4.340 -0.000 0.000 0.271 541 R C -0.796 175.447 176.300 -0.095 0.000 1.056 541 R CA -0.443 55.622 56.100 -0.058 0.000 1.117 541 R CB 1.344 31.634 30.300 -0.017 0.000 1.085 541 R HN 0.107 nan 8.270 nan 0.000 0.530 542 V N 0.635 120.448 119.914 -0.169 0.000 3.206 542 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 542 V C -0.970 175.047 176.094 -0.129 0.000 1.257 542 V CA -0.893 61.307 62.300 -0.168 0.000 1.057 542 V CB 2.690 34.263 31.823 -0.417 0.000 1.075 542 V HN 0.632 nan 8.190 nan 0.000 0.443 543 R N 1.140 121.564 120.500 -0.127 0.000 2.604 543 R HA 0.611 4.951 4.340 -0.000 0.000 0.281 543 R C -1.669 174.464 176.300 -0.279 0.000 1.020 543 R CA -0.747 55.252 56.100 -0.169 0.000 0.899 543 R CB 2.043 32.267 30.300 -0.126 0.000 1.205 543 R HN 0.533 nan 8.270 nan 0.000 0.450 544 L N 3.486 124.501 121.223 -0.346 0.000 2.313 544 L HA 0.333 4.673 4.340 -0.000 0.000 0.282 544 L C -0.385 175.951 176.870 -0.890 0.000 1.092 544 L CA -0.503 53.992 54.840 -0.575 0.000 0.831 544 L CB 1.178 42.954 42.059 -0.471 0.000 1.159 544 L HN 0.235 nan 8.230 nan 0.000 0.442 545 V N 4.210 123.471 119.914 -1.088 0.000 2.417 545 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 545 V C -0.345 175.083 176.094 -1.109 0.000 1.024 545 V CA -0.484 61.166 62.300 -1.085 0.000 0.861 545 V CB 1.332 32.416 31.823 -1.233 0.000 0.985 545 V HN 0.349 nan 8.190 nan 0.000 0.436 546 F N 3.531 123.351 119.950 -0.217 0.000 2.522 546 F HA 0.786 5.313 4.527 -0.000 0.000 0.324 546 F C 0.400 176.181 175.800 -0.030 0.000 1.077 546 F CA -0.833 57.101 58.000 -0.109 0.000 0.944 546 F CB 1.732 40.674 39.000 -0.096 0.000 1.175 546 F HN 0.251 nan 8.300 nan 0.000 0.468 547 R N 0.698 121.302 120.500 0.172 0.000 2.808 547 R HA 0.890 5.229 4.340 -0.000 0.000 0.272 547 R C -1.743 174.488 176.300 -0.116 0.000 0.995 547 R CA -1.144 54.985 56.100 0.048 0.000 0.917 547 R CB 2.961 33.304 30.300 0.071 0.000 1.217 547 R HN 0.550 nan 8.270 nan 0.000 0.471 548 V N -0.828 118.963 119.914 -0.205 0.000 2.971 548 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 548 V C -1.067 174.871 176.094 -0.259 0.000 1.130 548 V CA -1.036 61.104 62.300 -0.267 0.000 0.964 548 V CB 2.386 34.098 31.823 -0.185 0.000 1.029 548 V HN 0.770 nan 8.190 nan 0.000 0.427 549 H N 3.281 122.333 119.070 -0.030 0.000 2.675 549 H HA 0.532 5.088 4.556 -0.000 0.000 0.258 549 H C -0.414 174.875 175.328 -0.065 0.000 1.271 549 H CA -0.839 55.206 56.048 -0.005 0.000 1.462 549 H CB 1.170 30.952 29.762 0.033 0.000 1.467 549 H HN 0.650 nan 8.280 nan 0.000 0.501 550 I N 4.547 125.116 120.570 -0.002 0.000 2.494 550 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 550 I C -2.061 174.068 176.117 0.021 0.000 1.106 550 I CA -1.423 59.801 61.300 -0.126 0.000 1.369 550 I CB 0.508 38.264 38.000 -0.408 0.000 1.410 550 I HN 0.110 nan 8.210 nan 0.000 0.523 551 P HA 0.227 nan 4.420 nan 0.000 0.279 551 P C -0.607 176.765 177.300 0.121 0.000 1.239 551 P CA -0.264 62.884 63.100 0.080 0.000 0.789 551 P CB 0.905 32.646 31.700 0.070 0.000 0.933 552 E N 0.222 120.492 120.200 0.116 0.000 2.303 552 E HA 0.230 4.580 4.350 -0.000 0.000 0.254 552 E C 0.899 177.553 176.600 0.090 0.000 0.979 552 E CA -0.512 55.966 56.400 0.130 0.000 0.843 552 E CB 1.099 30.882 29.700 0.138 0.000 1.245 552 E HN 0.350 nan 8.360 nan 0.000 0.413 553 S N -0.331 115.418 115.700 0.081 0.000 2.387 553 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 553 S C 1.812 176.440 174.600 0.045 0.000 1.026 553 S CA 1.185 59.417 58.200 0.054 0.000 0.972 553 S CB -0.310 62.918 63.200 0.045 0.000 0.814 553 S HN 0.483 nan 8.310 nan 0.000 0.477 554 S N 0.898 116.627 115.700 0.050 0.000 2.603 554 S HA 0.383 4.853 4.470 -0.000 0.000 0.229 554 S C 1.639 176.262 174.600 0.038 0.000 0.972 554 S CA 0.433 58.656 58.200 0.039 0.000 0.935 554 S CB -0.692 62.532 63.200 0.039 0.000 0.769 554 S HN 1.232 nan 8.310 nan 0.000 0.536 555 G N 0.953 109.778 108.800 0.043 0.000 2.176 555 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 555 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 555 G C 0.318 175.243 174.900 0.042 0.000 0.979 555 G CA -0.077 45.045 45.100 0.038 0.000 0.641 555 G HN 0.463 nan 8.290 nan 0.000 0.530 556 R N -0.114 120.417 120.500 0.052 0.000 2.649 556 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 556 R C 0.265 176.607 176.300 0.071 0.000 1.105 556 R CA -0.277 55.857 56.100 0.058 0.000 1.193 556 R CB 0.347 30.686 30.300 0.065 0.000 1.120 556 R HN 0.205 nan 8.270 nan 0.000 0.561 557 I N 2.074 122.686 120.570 0.070 0.000 2.542 557 I HA 0.123 4.293 4.170 -0.000 0.000 0.278 557 I C -0.411 175.768 176.117 0.105 0.000 1.069 557 I CA -0.637 60.710 61.300 0.079 0.000 1.100 557 I CB 1.566 39.590 38.000 0.039 0.000 1.204 557 I HN 0.121 nan 8.210 nan 0.000 0.470 558 V N 5.422 125.431 119.914 0.158 0.000 2.427 558 V HA 0.217 4.337 4.120 -0.000 0.000 0.268 558 V C 0.725 176.935 176.094 0.194 0.000 1.046 558 V CA 0.212 62.631 62.300 0.198 0.000 0.970 558 V CB 1.334 33.373 31.823 0.361 0.000 1.001 558 V HN 0.700 nan 8.190 nan 0.000 0.476 559 S N 6.345 122.156 115.700 0.186 0.000 2.489 559 S HA 0.791 5.260 4.470 -0.000 0.000 0.291 559 S C -0.554 174.151 174.600 0.176 0.000 1.151 559 S CA -0.481 57.873 58.200 0.255 0.000 1.082 559 S CB 1.229 64.610 63.200 0.301 0.000 1.019 559 S HN 0.419 nan 8.310 nan 0.000 0.492 560 L N 2.368 123.677 121.223 0.144 0.000 2.333 560 L HA 0.710 5.050 4.340 -0.000 0.000 0.263 560 L C -0.251 176.676 176.870 0.095 0.000 1.014 560 L CA -0.491 54.412 54.840 0.105 0.000 0.820 560 L CB 1.554 43.667 42.059 0.089 0.000 1.352 560 L HN 0.657 nan 8.230 nan 0.000 0.421 561 Q N 0.097 119.952 119.800 0.093 0.000 2.391 561 Q HA 0.766 5.106 4.340 -0.000 0.000 0.279 561 Q C -1.746 174.304 176.000 0.083 0.000 1.028 561 Q CA -0.568 55.297 55.803 0.103 0.000 0.836 561 Q CB 2.651 31.467 28.738 0.130 0.000 1.414 561 Q HN 0.823 nan 8.270 nan 0.000 0.397 562 T N -0.621 113.984 114.554 0.084 0.000 2.923 562 T HA 0.897 5.247 4.350 -0.000 0.000 0.311 562 T C -1.188 173.515 174.700 0.005 0.000 1.183 562 T CA -0.563 61.583 62.100 0.076 0.000 1.020 562 T CB 1.680 70.632 68.868 0.140 0.000 1.165 562 T HN 0.684 nan 8.240 nan 0.000 0.482 563 A N 1.928 124.737 122.820 -0.018 0.000 2.355 563 A HA 0.843 5.163 4.320 -0.000 0.000 0.317 563 A C 0.455 178.010 177.584 -0.048 0.000 1.094 563 A CA -0.628 51.344 52.037 -0.108 0.000 0.764 563 A CB 1.193 20.136 19.000 -0.094 0.000 1.230 563 A HN 1.509 nan 8.150 nan 0.000 0.448 564 S N 2.666 118.311 115.700 -0.091 0.000 2.617 564 S HA 0.248 4.718 4.470 -0.000 0.000 0.259 564 S C 0.287 174.861 174.600 -0.044 0.000 1.301 564 S CA -0.626 57.563 58.200 -0.018 0.000 0.984 564 S CB 0.090 63.271 63.200 -0.031 0.000 0.954 564 S HN 0.686 nan 8.310 nan 0.000 0.572 565 N N 2.331 121.013 118.700 -0.030 0.000 2.371 565 N HA 0.321 5.061 4.740 -0.000 0.000 0.243 565 N C -2.464 173.005 175.510 -0.069 0.000 1.287 565 N CA -1.341 51.685 53.050 -0.040 0.000 0.911 565 N CB -0.458 38.009 38.487 -0.035 0.000 1.142 565 N HN 0.523 nan 8.380 nan 0.000 0.451 566 P HA 0.148 nan 4.420 nan 0.000 0.271 566 P C -0.583 176.642 177.300 -0.124 0.000 1.216 566 P CA 0.071 63.117 63.100 -0.090 0.000 0.776 566 P CB 0.678 32.335 31.700 -0.072 0.000 0.881 567 I N 1.704 122.189 120.570 -0.143 0.000 2.433 567 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 567 I C 0.549 176.568 176.117 -0.164 0.000 1.001 567 I CA -1.192 60.013 61.300 -0.159 0.000 1.119 567 I CB 1.033 38.945 38.000 -0.147 0.000 1.289 567 I HN 0.350 nan 8.210 nan 0.000 0.438 568 E N 4.540 124.641 120.200 -0.164 0.000 2.105 568 E HA 0.194 4.544 4.350 -0.000 0.000 0.285 568 E C -0.263 176.334 176.600 -0.005 0.000 1.055 568 E CA -0.085 56.274 56.400 -0.068 0.000 0.843 568 E CB 0.644 30.356 29.700 0.020 0.000 1.067 568 E HN 0.608 nan 8.360 nan 0.000 0.398 569 C N 3.662 122.909 119.300 -0.089 0.000 2.614 569 C HA 0.321 4.781 4.460 -0.000 0.000 0.299 569 C C 0.637 175.665 174.990 0.064 0.000 1.293 569 C CA -0.132 58.844 59.018 -0.069 0.000 1.713 569 C CB -1.568 25.952 27.740 -0.367 0.000 1.890 569 C HN 0.606 nan 8.230 nan 0.000 0.602 570 S N -0.166 115.587 115.700 0.089 0.000 2.482 570 S HA 0.263 4.733 4.470 -0.000 0.000 0.303 570 S C 0.698 175.350 174.600 0.087 0.000 1.091 570 S CA -0.371 57.896 58.200 0.112 0.000 1.057 570 S CB 1.091 64.356 63.200 0.108 0.000 1.031 570 S HN 0.532 nan 8.310 nan 0.000 0.485 571 Q N 3.520 123.367 119.800 0.078 0.000 2.002 571 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 571 Q C 2.156 178.186 176.000 0.050 0.000 0.988 571 Q CA 1.583 57.412 55.803 0.042 0.000 0.843 571 Q CB -0.242 28.516 28.738 0.034 0.000 0.908 571 Q HN 0.860 nan 8.270 nan 0.000 0.420 572 R N -0.309 120.228 120.500 0.062 0.000 2.080 572 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 572 R C 2.374 178.726 176.300 0.085 0.000 1.137 572 R CA 1.919 58.068 56.100 0.081 0.000 0.943 572 R CB -0.287 30.049 30.300 0.061 0.000 0.846 572 R HN 0.213 nan 8.270 nan 0.000 0.431 573 S N 0.440 116.181 115.700 0.069 0.000 2.419 573 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 573 S C 1.900 176.548 174.600 0.080 0.000 1.019 573 S CA 1.094 59.332 58.200 0.063 0.000 0.982 573 S CB -0.170 63.069 63.200 0.064 0.000 0.789 573 S HN 0.566 nan 8.310 nan 0.000 0.490 574 A N 0.818 123.687 122.820 0.082 0.000 1.972 574 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 574 A C 1.916 179.465 177.584 -0.059 0.000 1.169 574 A CA 1.931 53.969 52.037 0.001 0.000 0.635 574 A CB -0.667 18.278 19.000 -0.092 0.000 0.810 574 A HN 0.606 nan 8.150 nan 0.000 0.446 575 H N -0.690 118.330 119.070 -0.084 0.000 2.431 575 H HA 0.099 4.655 4.556 -0.000 0.000 0.295 575 H C 1.840 177.151 175.328 -0.027 0.000 1.038 575 H CA 1.439 57.444 56.048 -0.073 0.000 1.360 575 H CB 0.192 29.921 29.762 -0.056 0.000 1.433 575 H HN 0.399 nan 8.280 nan 0.000 0.536 576 E N 0.539 120.671 120.200 -0.114 0.000 2.057 576 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 576 E C 0.461 177.025 176.600 -0.060 0.000 0.969 576 E CA 0.174 56.490 56.400 -0.140 0.000 0.812 576 E CB 0.011 29.676 29.700 -0.058 0.000 0.777 576 E HN 0.384 nan 8.360 nan 0.000 0.455 577 L N 4.565 125.789 121.223 0.001 0.000 2.367 577 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 577 L C -1.976 174.943 176.870 0.082 0.000 1.129 577 L CA -1.749 53.113 54.840 0.037 0.000 0.839 577 L CB 0.138 42.223 42.059 0.043 0.000 1.133 577 L HN -0.076 nan 8.230 nan 0.000 0.453 578 P HA 0.211 nan 4.420 nan 0.000 0.274 578 P C -0.984 176.465 177.300 0.248 0.000 1.246 578 P CA -0.541 62.720 63.100 0.268 0.000 0.795 578 P CB 1.523 33.443 31.700 0.368 0.000 1.006 579 M N 0.928 120.705 119.600 0.295 0.000 2.284 579 M HA 0.289 4.769 4.480 -0.000 0.000 0.281 579 M C -2.022 174.405 176.300 0.212 0.000 1.083 579 M CA -0.738 54.660 55.300 0.163 0.000 0.965 579 M CB 1.876 34.490 32.600 0.024 0.000 1.717 579 M HN -0.074 nan 8.290 nan 0.000 0.479 580 V N 4.713 124.768 119.914 0.234 0.000 2.465 580 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 580 V C 0.222 176.369 176.094 0.090 0.000 1.045 580 V CA -0.083 62.371 62.300 0.257 0.000 0.938 580 V CB 1.294 33.245 31.823 0.213 0.000 0.986 580 V HN 1.032 nan 8.190 nan 0.000 0.467 581 E N 2.984 123.226 120.200 0.069 0.000 2.485 581 E HA 0.308 4.658 4.350 -0.000 0.000 0.213 581 E C 0.330 176.954 176.600 0.040 0.000 0.923 581 E CA -0.063 56.348 56.400 0.018 0.000 1.054 581 E CB 0.966 30.654 29.700 -0.019 0.000 1.077 581 E HN 0.546 nan 8.360 nan 0.000 0.509 582 R N 0.584 121.128 120.500 0.074 0.000 2.643 582 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 582 R C -1.336 175.029 176.300 0.109 0.000 1.037 582 R CA -0.418 55.727 56.100 0.076 0.000 0.894 582 R CB 2.181 32.511 30.300 0.051 0.000 1.238 582 R HN -0.073 nan 8.270 nan 0.000 0.459 583 Q N 0.458 120.328 119.800 0.117 0.000 2.365 583 Q HA 0.137 4.477 4.340 -0.000 0.000 0.269 583 Q C -0.403 175.663 176.000 0.111 0.000 1.061 583 Q CA -0.470 55.425 55.803 0.152 0.000 0.816 583 Q CB 2.481 31.360 28.738 0.235 0.000 1.325 583 Q HN 0.584 nan 8.270 nan 0.000 0.446 584 D N 0.506 120.960 120.400 0.090 0.000 2.077 584 D HA -0.096 4.543 4.640 -0.000 0.000 0.196 584 D C -0.021 176.343 176.300 0.108 0.000 0.986 584 D CA 1.478 55.525 54.000 0.077 0.000 0.829 584 D CB 0.541 41.376 40.800 0.058 0.000 0.983 584 D HN 0.583 nan 8.370 nan 0.000 0.453 585 T N -2.493 112.155 114.554 0.156 0.000 2.906 585 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 585 T C -0.563 174.290 174.700 0.255 0.000 1.061 585 T CA -0.884 61.324 62.100 0.179 0.000 1.000 585 T CB 1.789 70.775 68.868 0.196 0.000 1.103 585 T HN -0.211 nan 8.240 nan 0.000 0.486 586 D N 0.257 120.732 120.400 0.124 0.000 2.398 586 D HA 0.370 5.010 4.640 -0.000 0.000 0.210 586 D C 0.388 176.451 176.300 -0.395 0.000 1.094 586 D CA 0.322 54.351 54.000 0.047 0.000 0.839 586 D CB 0.634 41.451 40.800 0.028 0.000 0.963 586 D HN 0.533 nan 8.370 nan 0.000 0.506 587 S N -1.010 114.415 115.700 -0.458 0.000 2.661 587 S HA 0.722 5.192 4.470 -0.000 0.000 0.268 587 S C -1.787 172.633 174.600 -0.299 0.000 1.162 587 S CA -0.368 57.347 58.200 -0.809 0.000 0.817 587 S CB 0.876 63.887 63.200 -0.316 0.000 1.141 587 S HN 0.346 nan 8.310 nan 0.000 0.477 588 C N 0.967 120.153 119.300 -0.190 0.000 2.948 588 C HA 0.629 5.089 4.460 -0.000 0.000 0.328 588 C C -1.765 173.323 174.990 0.164 0.000 1.289 588 C CA -0.892 58.194 59.018 0.113 0.000 1.200 588 C CB -0.946 26.949 27.740 0.258 0.000 1.341 588 C HN 1.246 nan 8.230 nan 0.000 0.462 589 L N 1.989 123.350 121.223 0.230 0.000 2.439 589 L HA 0.774 5.114 4.340 -0.000 0.000 0.261 589 L C 1.916 178.961 176.870 0.291 0.000 1.153 589 L CA 0.285 55.264 54.840 0.232 0.000 0.808 589 L CB -0.299 41.867 42.059 0.178 0.000 1.126 589 L HN 1.777 nan 8.230 nan 0.000 0.460 590 V N -1.768 118.218 119.914 0.120 0.000 2.409 590 V HA -0.401 3.719 4.120 -0.000 0.000 0.261 590 V C 2.059 178.117 176.094 -0.059 0.000 1.099 590 V CA 2.073 64.338 62.300 -0.060 0.000 1.100 590 V CB -1.860 29.801 31.823 -0.269 0.000 0.677 590 V HN 0.856 nan 8.190 nan 0.000 0.460 591 Y N 2.451 122.819 120.300 0.113 0.000 2.293 591 Y HA 0.336 4.886 4.550 -0.000 0.000 0.291 591 Y C 2.218 178.183 175.900 0.108 0.000 1.137 591 Y CA 1.006 59.152 58.100 0.076 0.000 1.202 591 Y CB -1.064 37.434 38.460 0.062 0.000 0.990 591 Y HN 0.690 nan 8.280 nan 0.000 0.537 592 G N -0.758 108.253 108.800 0.351 0.000 2.550 592 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.277 592 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.277 592 G C 1.261 176.262 174.900 0.169 0.000 1.190 592 G CA 0.775 46.046 45.100 0.285 0.000 0.971 592 G HN 1.233 nan 8.290 nan 0.000 0.559 593 G N -1.094 107.758 108.800 0.086 0.000 2.507 593 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.240 593 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.240 593 G C 0.822 175.747 174.900 0.042 0.000 1.119 593 G CA 1.739 46.870 45.100 0.051 0.000 0.664 593 G HN 1.732 nan 8.290 nan 0.000 0.516 594 Q N 1.173 121.014 119.800 0.068 0.000 2.428 594 Q HA 0.273 4.613 4.340 -0.000 0.000 0.276 594 Q C 0.380 176.405 176.000 0.041 0.000 1.059 594 Q CA 0.247 56.089 55.803 0.066 0.000 0.923 594 Q CB 0.264 29.061 28.738 0.099 0.000 1.283 594 Q HN 0.570 nan 8.270 nan 0.000 0.447 595 Q N 4.099 123.930 119.800 0.052 0.000 2.278 595 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 595 Q C -1.271 174.760 176.000 0.052 0.000 0.928 595 Q CA -0.220 55.615 55.803 0.053 0.000 0.932 595 Q CB 1.077 29.870 28.738 0.093 0.000 1.221 595 Q HN 0.722 nan 8.270 nan 0.000 0.434 596 M N 5.538 125.137 119.600 -0.001 0.000 2.238 596 M HA 0.413 4.893 4.480 -0.000 0.000 0.350 596 M C -1.211 175.050 176.300 -0.065 0.000 1.138 596 M CA -0.580 54.706 55.300 -0.024 0.000 1.040 596 M CB 0.914 33.447 32.600 -0.111 0.000 1.639 596 M HN 0.654 nan 8.290 nan 0.000 0.451 597 I N 5.647 126.176 120.570 -0.068 0.000 2.307 597 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 597 I C -1.018 175.014 176.117 -0.141 0.000 1.021 597 I CA -0.776 60.400 61.300 -0.206 0.000 1.224 597 I CB 1.158 39.052 38.000 -0.176 0.000 1.376 597 I HN 0.511 nan 8.210 nan 0.000 0.470 598 L N 6.375 127.497 121.223 -0.168 0.000 2.325 598 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 598 L C 0.073 176.994 176.870 0.085 0.000 1.054 598 L CA -0.011 54.829 54.840 -0.001 0.000 0.804 598 L CB 1.651 43.696 42.059 -0.023 0.000 1.200 598 L HN 0.450 nan 8.230 nan 0.000 0.436 599 T N 2.591 117.242 114.554 0.162 0.000 2.847 599 T HA 0.808 5.158 4.350 -0.000 0.000 0.291 599 T C 0.110 174.869 174.700 0.099 0.000 0.998 599 T CA -0.478 61.690 62.100 0.112 0.000 0.967 599 T CB 1.533 70.419 68.868 0.030 0.000 0.954 599 T HN 0.835 nan 8.240 nan 0.000 0.441 600 G N 1.908 110.616 108.800 -0.154 0.000 2.753 600 G HA2 0.598 4.558 3.960 -0.000 0.000 0.303 600 G HA3 0.598 4.558 3.960 -0.000 0.000 0.303 600 G C -1.864 172.573 174.900 -0.772 0.000 1.242 600 G CA -0.591 44.224 45.100 -0.474 0.000 0.810 600 G HN 0.438 nan 8.290 nan 0.000 0.515 601 Q N 0.595 119.969 119.800 -0.709 0.000 2.342 601 Q HA 0.399 4.739 4.340 -0.000 0.000 0.267 601 Q C -0.681 175.061 176.000 -0.431 0.000 1.038 601 Q CA -0.741 54.819 55.803 -0.404 0.000 0.832 601 Q CB 1.609 30.352 28.738 0.009 0.000 1.323 601 Q HN 0.582 nan 8.270 nan 0.000 0.448 602 N N 0.824 119.383 118.700 -0.235 0.000 2.758 602 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 602 N C -1.378 174.221 175.510 0.149 0.000 1.076 602 N CA 0.613 53.633 53.050 -0.051 0.000 0.696 602 N CB -1.263 37.224 38.487 -0.001 0.000 0.979 602 N HN 0.351 nan 8.380 nan 0.000 0.550 603 F N 0.590 120.549 119.950 0.015 0.000 2.368 603 F HA 0.318 4.845 4.527 -0.000 0.000 0.362 603 F C 1.900 177.708 175.800 0.015 0.000 1.137 603 F CA -1.111 56.898 58.000 0.015 0.000 1.161 603 F CB -0.045 38.965 39.000 0.016 0.000 1.265 603 F HN 0.080 nan 8.300 nan 0.000 0.530 604 T N -1.209 113.459 114.554 0.191 0.000 3.717 604 T HA 0.230 4.580 4.350 -0.000 0.000 0.326 604 T C 1.195 175.946 174.700 0.085 0.000 1.248 604 T CA 0.196 62.358 62.100 0.103 0.000 0.896 604 T CB 0.490 69.393 68.868 0.058 0.000 2.155 604 T HN 0.257 nan 8.240 nan 0.000 0.537 605 S N -0.098 115.633 115.700 0.052 0.000 2.549 605 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 605 S C 1.695 176.309 174.600 0.022 0.000 1.039 605 S CA -0.433 57.789 58.200 0.037 0.000 0.942 605 S CB 0.145 63.365 63.200 0.033 0.000 0.881 605 S HN 0.618 nan 8.310 nan 0.000 0.503 606 E N 2.083 122.296 120.200 0.022 0.000 2.338 606 E HA 0.074 4.424 4.350 -0.000 0.000 0.197 606 E C 0.102 176.708 176.600 0.010 0.000 1.007 606 E CA 0.220 56.629 56.400 0.014 0.000 0.849 606 E CB -0.217 29.491 29.700 0.013 0.000 0.774 606 E HN 0.224 nan 8.360 nan 0.000 0.506 607 S N 2.318 118.025 115.700 0.011 0.000 2.571 607 S HA 0.024 4.494 4.470 -0.000 0.000 0.297 607 S C 0.311 174.886 174.600 -0.042 0.000 1.234 607 S CA 0.498 58.688 58.200 -0.016 0.000 1.120 607 S CB 0.255 63.437 63.200 -0.030 0.000 0.923 607 S HN 0.001 nan 8.310 nan 0.000 0.504 608 K N 2.289 122.667 120.400 -0.036 0.000 2.318 608 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 608 K C -0.813 175.747 176.600 -0.067 0.000 0.942 608 K CA -0.771 55.489 56.287 -0.044 0.000 0.808 608 K CB 1.970 34.461 32.500 -0.016 0.000 1.189 608 K HN 0.284 nan 8.250 nan 0.000 0.428 609 V N 2.248 122.097 119.914 -0.108 0.000 2.417 609 V HA 0.430 4.549 4.120 -0.000 0.000 0.291 609 V C -0.319 175.638 176.094 -0.228 0.000 1.024 609 V CA -0.953 61.242 62.300 -0.174 0.000 0.861 609 V CB 1.782 33.479 31.823 -0.209 0.000 0.985 609 V HN 0.399 nan 8.190 nan 0.000 0.436 610 V N 4.801 124.428 119.914 -0.479 0.000 2.555 610 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 610 V C -0.728 174.959 176.094 -0.678 0.000 1.038 610 V CA -0.639 61.327 62.300 -0.557 0.000 0.887 610 V CB 1.844 33.274 31.823 -0.654 0.000 0.991 610 V HN 0.640 nan 8.190 nan 0.000 0.434 611 F N 2.646 122.311 119.950 -0.474 0.000 2.408 611 F HA 0.660 5.187 4.527 -0.000 0.000 0.344 611 F C 0.729 176.264 175.800 -0.442 0.000 1.112 611 F CA -0.198 57.596 58.000 -0.343 0.000 1.096 611 F CB 2.027 40.834 39.000 -0.321 0.000 1.129 611 F HN 0.605 nan 8.300 nan 0.000 0.486 612 T N 0.214 114.793 114.554 0.042 0.000 2.906 612 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 612 T C -0.938 174.026 174.700 0.440 0.000 1.061 612 T CA -0.951 61.235 62.100 0.144 0.000 1.000 612 T CB 2.228 71.169 68.868 0.121 0.000 1.103 612 T HN 0.390 nan 8.240 nan 0.000 0.486 613 E N 1.122 121.615 120.200 0.488 0.000 2.183 613 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 613 E C -1.001 175.770 176.600 0.285 0.000 0.919 613 E CA -0.672 56.006 56.400 0.463 0.000 0.781 613 E CB 2.250 32.260 29.700 0.516 0.000 1.140 613 E HN 0.597 nan 8.360 nan 0.000 0.402 614 K N 0.963 121.498 120.400 0.225 0.000 2.468 614 K HA 0.315 4.635 4.320 -0.000 0.000 0.252 614 K C -0.279 176.396 176.600 0.125 0.000 0.932 614 K CA -0.542 55.840 56.287 0.158 0.000 0.794 614 K CB 1.864 34.448 32.500 0.140 0.000 1.241 614 K HN 0.617 nan 8.250 nan 0.000 0.428 615 T N -1.748 112.865 114.554 0.099 0.000 2.770 615 T HA 0.061 4.411 4.350 -0.000 0.000 0.281 615 T C 1.387 176.125 174.700 0.063 0.000 0.981 615 T CA -0.348 61.797 62.100 0.075 0.000 0.955 615 T CB 0.741 69.647 68.868 0.063 0.000 1.060 615 T HN 0.650 nan 8.240 nan 0.000 0.531 616 T N -1.660 112.923 114.554 0.048 0.000 3.098 616 T HA -0.011 4.338 4.350 -0.000 0.000 0.266 616 T C 0.509 175.231 174.700 0.037 0.000 1.145 616 T CA 0.993 63.116 62.100 0.039 0.000 1.092 616 T CB -0.603 68.283 68.868 0.029 0.000 0.908 616 T HN 0.724 nan 8.240 nan 0.000 0.526 617 D N 0.664 121.088 120.400 0.040 0.000 2.349 617 D HA 0.377 5.017 4.640 -0.000 0.000 0.214 617 D C 1.644 177.968 176.300 0.041 0.000 1.063 617 D CA 0.474 54.496 54.000 0.036 0.000 0.847 617 D CB -0.128 40.693 40.800 0.034 0.000 0.933 617 D HN 0.419 nan 8.370 nan 0.000 0.513 618 G N 0.412 109.242 108.800 0.051 0.000 2.179 618 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 618 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 618 G C 0.190 175.127 174.900 0.061 0.000 0.977 618 G CA -0.339 44.795 45.100 0.056 0.000 0.641 618 G HN 0.225 nan 8.290 nan 0.000 0.533 619 Q N 0.930 120.766 119.800 0.060 0.000 2.307 619 Q HA 0.315 4.655 4.340 -0.000 0.000 0.261 619 Q C 0.827 176.875 176.000 0.081 0.000 1.051 619 Q CA 0.203 56.042 55.803 0.061 0.000 0.911 619 Q CB 1.101 29.870 28.738 0.052 0.000 1.227 619 Q HN 0.825 nan 8.270 nan 0.000 0.418 620 Q N 2.599 122.451 119.800 0.087 0.000 2.332 620 Q HA 0.096 4.436 4.340 -0.000 0.000 0.263 620 Q C 0.491 176.561 176.000 0.117 0.000 0.979 620 Q CA 0.354 56.225 55.803 0.114 0.000 0.885 620 Q CB 0.561 29.363 28.738 0.107 0.000 1.218 620 Q HN 0.678 nan 8.270 nan 0.000 0.405 621 I N -1.142 119.523 120.570 0.158 0.000 4.526 621 I HA 0.456 4.626 4.170 -0.000 0.000 0.330 621 I C -0.790 175.472 176.117 0.242 0.000 1.323 621 I CA -0.133 61.260 61.300 0.155 0.000 1.218 621 I CB -0.289 37.783 38.000 0.121 0.000 1.233 621 I HN 0.649 nan 8.210 nan 0.000 0.430 622 W N 2.795 124.117 121.300 0.036 0.000 3.022 622 W HA 0.669 5.329 4.660 0.000 0.000 0.335 622 W C -1.474 175.076 176.519 0.052 0.000 1.133 622 W CA -0.769 56.585 57.345 0.016 0.000 1.219 622 W CB 1.595 31.051 29.460 -0.006 0.000 1.409 622 W HN 0.110 nan 8.180 nan 0.000 0.507 623 E N 5.041 124.986 120.200 -0.424 0.000 2.311 623 E HA 0.570 4.920 4.350 -0.000 0.000 0.281 623 E C -1.830 174.335 176.600 -0.724 0.000 0.905 623 E CA -0.681 55.424 56.400 -0.493 0.000 0.778 623 E CB 1.410 31.006 29.700 -0.174 0.000 1.240 623 E HN 0.407 nan 8.360 nan 0.000 0.410 624 M N 3.648 122.771 119.600 -0.795 0.000 2.277 624 M HA 0.345 4.825 4.480 -0.000 0.000 0.282 624 M C -1.910 174.204 176.300 -0.311 0.000 1.074 624 M CA -0.527 54.436 55.300 -0.563 0.000 0.954 624 M CB 1.983 34.139 32.600 -0.741 0.000 1.672 624 M HN 0.396 nan 8.290 nan 0.000 0.471 625 E N 3.573 123.664 120.200 -0.182 0.000 2.180 625 E HA 0.679 5.029 4.350 -0.000 0.000 0.283 625 E C -1.159 175.398 176.600 -0.071 0.000 1.061 625 E CA -0.177 56.158 56.400 -0.110 0.000 0.861 625 E CB 0.963 30.614 29.700 -0.082 0.000 1.056 625 E HN 0.746 nan 8.360 nan 0.000 0.407 626 A N 4.174 126.981 122.820 -0.022 0.000 2.328 626 A HA 0.337 4.657 4.320 -0.000 0.000 0.284 626 A C 0.109 177.672 177.584 -0.035 0.000 1.160 626 A CA -0.333 51.692 52.037 -0.020 0.000 0.818 626 A CB 0.254 19.303 19.000 0.082 0.000 1.087 626 A HN 0.774 nan 8.150 nan 0.000 0.504 627 T N 0.947 115.478 114.554 -0.039 0.000 2.775 627 T HA 0.320 4.670 4.350 -0.000 0.000 0.281 627 T C 0.003 174.689 174.700 -0.023 0.000 0.908 627 T CA -0.317 61.765 62.100 -0.029 0.000 1.123 627 T CB -0.032 68.822 68.868 -0.022 0.000 0.879 627 T HN 0.964 nan 8.240 nan 0.000 0.547 628 V N 2.813 122.711 119.914 -0.026 0.000 2.461 628 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 628 V C 0.426 176.529 176.094 0.016 0.000 1.047 628 V CA 0.021 62.311 62.300 -0.017 0.000 0.955 628 V CB -0.154 31.637 31.823 -0.053 0.000 0.988 628 V HN 1.087 nan 8.190 nan 0.000 0.471 629 D N 4.833 125.264 120.400 0.053 0.000 2.455 629 D HA 0.543 5.183 4.640 -0.000 0.000 0.241 629 D C 0.076 176.420 176.300 0.074 0.000 1.138 629 D CA 0.574 54.607 54.000 0.056 0.000 0.877 629 D CB 0.777 41.610 40.800 0.056 0.000 1.187 629 D HN 1.347 nan 8.370 nan 0.000 0.451 630 K N -0.475 119.950 120.400 0.041 0.000 2.565 630 K HA 0.753 5.073 4.320 -0.000 0.000 0.249 630 K C 0.032 176.646 176.600 0.025 0.000 0.958 630 K CA 0.546 56.861 56.287 0.046 0.000 0.806 630 K CB 0.974 33.496 32.500 0.036 0.000 1.194 630 K HN 1.204 nan 8.250 nan 0.000 0.434 631 D N -0.166 120.249 120.400 0.025 0.000 1.671 631 D HA 0.456 5.096 4.640 -0.000 0.000 0.578 631 D C 0.600 176.908 176.300 0.012 0.000 1.050 631 D CA 1.146 55.151 54.000 0.008 0.000 1.185 631 D CB -0.457 40.336 40.800 -0.012 0.000 2.086 631 D HN 1.386 nan 8.370 nan 0.000 0.429 632 K N -1.160 119.244 120.400 0.006 0.000 2.550 632 K HA 0.989 5.309 4.320 -0.000 0.000 0.252 632 K C 0.036 176.651 176.600 0.027 0.000 0.943 632 K CA 0.877 57.171 56.287 0.012 0.000 0.806 632 K CB 1.031 33.523 32.500 -0.014 0.000 1.289 632 K HN 1.661 nan 8.250 nan 0.000 0.435 633 S N -0.703 115.054 115.700 0.095 0.000 5.911 633 S HA 0.773 5.243 4.470 -0.000 0.000 0.134 633 S C 0.273 174.987 174.600 0.190 0.000 1.400 633 S CA 1.337 59.665 58.200 0.213 0.000 1.004 633 S CB -0.522 62.923 63.200 0.409 0.000 1.903 633 S HN 2.219 nan 8.310 nan 0.000 0.620 634 Q N 0.473 120.389 119.800 0.193 0.000 2.438 634 Q HA 0.682 5.022 4.340 -0.000 0.000 0.272 634 Q C -3.107 172.968 176.000 0.124 0.000 0.994 634 Q CA -0.579 55.302 55.803 0.130 0.000 0.887 634 Q CB 0.959 29.768 28.738 0.119 0.000 1.432 634 Q HN 0.499 nan 8.270 nan 0.000 0.392 635 P HA -0.109 nan 4.420 nan 0.000 0.250 635 P C -0.182 177.143 177.300 0.042 0.000 1.239 635 P CA 1.477 64.623 63.100 0.076 0.000 0.756 635 P CB -0.686 31.039 31.700 0.042 0.000 1.013 636 N N -2.134 116.586 118.700 0.033 0.000 2.423 636 N HA 0.224 4.963 4.740 -0.000 0.000 0.262 636 N C -0.475 175.049 175.510 0.023 0.000 1.467 636 N CA -0.477 52.482 53.050 -0.151 0.000 0.847 636 N CB 0.062 38.421 38.487 -0.212 0.000 1.394 636 N HN -0.044 nan 8.380 nan 0.000 0.495 637 M N 1.687 121.431 119.600 0.240 0.000 2.277 637 M HA 0.440 4.920 4.480 -0.000 0.000 0.282 637 M C -2.339 174.017 176.300 0.094 0.000 1.074 637 M CA -0.451 54.934 55.300 0.142 0.000 0.954 637 M CB 2.055 34.661 32.600 0.009 0.000 1.672 637 M HN 0.093 nan 8.290 nan 0.000 0.471 638 L N 4.491 125.667 121.223 -0.078 0.000 2.365 638 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 638 L C -1.445 175.203 176.870 -0.370 0.000 1.000 638 L CA -0.522 54.230 54.840 -0.146 0.000 0.819 638 L CB 2.112 44.033 42.059 -0.230 0.000 1.284 638 L HN 0.649 nan 8.230 nan 0.000 0.418 639 F N 2.628 122.570 119.950 -0.013 0.000 2.291 639 F HA 0.365 4.892 4.527 -0.000 0.000 0.368 639 F C 0.130 175.900 175.800 -0.050 0.000 1.085 639 F CA -0.730 57.259 58.000 -0.018 0.000 1.165 639 F CB 0.927 39.925 39.000 -0.002 0.000 1.429 639 F HN 0.008 nan 8.300 nan 0.000 0.503 640 V N 1.645 121.553 119.914 -0.010 0.000 2.607 640 V HA 0.197 4.317 4.120 -0.000 0.000 0.289 640 V C 0.206 176.281 176.094 -0.032 0.000 1.053 640 V CA -0.924 61.344 62.300 -0.054 0.000 0.996 640 V CB 1.632 33.355 31.823 -0.167 0.000 0.995 640 V HN 0.616 nan 8.190 nan 0.000 0.476 641 E N 3.739 123.917 120.200 -0.036 0.000 2.055 641 E HA 0.365 4.715 4.350 -0.000 0.000 0.274 641 E C -0.625 175.913 176.600 -0.103 0.000 0.949 641 E CA -0.674 55.703 56.400 -0.039 0.000 0.775 641 E CB 0.812 30.500 29.700 -0.021 0.000 1.097 641 E HN 0.637 nan 8.360 nan 0.000 0.404 642 I N 7.589 128.071 120.570 -0.147 0.000 2.742 642 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 642 I C -1.719 174.254 176.117 -0.240 0.000 1.186 642 I CA -1.143 59.968 61.300 -0.316 0.000 1.417 642 I CB 0.074 37.895 38.000 -0.298 0.000 1.377 642 I HN 0.381 nan 8.210 nan 0.000 0.556 643 P HA 0.036 nan 4.420 nan 0.000 0.274 643 P C -0.473 176.825 177.300 -0.005 0.000 1.231 643 P CA -0.384 62.606 63.100 -0.184 0.000 0.790 643 P CB 0.732 32.272 31.700 -0.268 0.000 0.951 644 E N 1.832 122.048 120.200 0.027 0.000 2.392 644 E HA -0.027 4.323 4.350 -0.000 0.000 0.264 644 E C -0.785 175.740 176.600 -0.125 0.000 1.024 644 E CA -0.386 56.019 56.400 0.010 0.000 0.903 644 E CB 0.194 29.911 29.700 0.028 0.000 0.963 644 E HN 0.340 nan 8.360 nan 0.000 0.432 645 Y N 4.413 124.358 120.300 -0.592 0.000 2.397 645 Y HA -0.023 4.527 4.550 -0.000 0.000 0.335 645 Y C 1.590 177.102 175.900 -0.646 0.000 1.213 645 Y CA 0.135 57.661 58.100 -0.957 0.000 1.391 645 Y CB 0.718 38.411 38.460 -1.279 0.000 1.293 645 Y HN 0.589 nan 8.280 nan 0.000 0.557 646 R N 2.180 121.698 120.500 -1.636 0.000 2.103 646 R HA -0.228 4.112 4.340 -0.000 0.000 0.234 646 R C 0.214 176.088 176.300 -0.710 0.000 1.132 646 R CA 1.745 57.212 56.100 -1.054 0.000 0.925 646 R CB -0.790 28.749 30.300 -1.268 0.000 0.842 646 R HN 0.552 nan 8.270 nan 0.000 0.430 647 N N 2.005 120.254 118.700 -0.752 0.000 2.521 647 N HA 0.014 4.753 4.740 -0.000 0.000 0.236 647 N C 0.016 175.461 175.510 -0.108 0.000 1.067 647 N CA -0.309 52.578 53.050 -0.271 0.000 0.939 647 N CB 1.054 39.485 38.487 -0.094 0.000 1.201 647 N HN 0.403 nan 8.380 nan 0.000 0.511 648 K N 1.853 122.072 120.400 -0.301 0.000 2.525 648 K HA -0.028 4.292 4.320 -0.000 0.000 0.192 648 K C -0.223 176.207 176.600 -0.284 0.000 1.029 648 K CA 0.758 56.837 56.287 -0.346 0.000 1.029 648 K CB -0.160 32.069 32.500 -0.453 0.000 0.814 648 K HN 0.622 nan 8.250 nan 0.000 0.503 649 H N 1.390 120.411 119.070 -0.082 0.000 2.469 649 H HA 0.248 4.804 4.556 -0.000 0.000 0.286 649 H C 0.324 175.623 175.328 -0.048 0.000 1.106 649 H CA -0.924 55.086 56.048 -0.064 0.000 1.055 649 H CB 0.124 29.859 29.762 -0.045 0.000 1.618 649 H HN 0.221 nan 8.280 nan 0.000 0.559 650 I N -1.568 119.027 120.570 0.041 0.000 3.060 650 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 650 I C 0.945 177.064 176.117 0.003 0.000 1.190 650 I CA -0.294 61.010 61.300 0.007 0.000 1.363 650 I CB 0.967 38.932 38.000 -0.059 0.000 1.396 650 I HN 0.098 nan 8.210 nan 0.000 0.607 651 R N 1.216 121.716 120.500 -0.001 0.000 2.394 651 R HA 0.254 4.594 4.340 -0.000 0.000 0.220 651 R C -0.250 176.051 176.300 0.001 0.000 0.887 651 R CA 0.226 56.327 56.100 0.002 0.000 1.034 651 R CB 0.570 30.871 30.300 0.001 0.000 1.179 651 R HN 0.731 nan 8.270 nan 0.000 0.561 652 T N 3.628 118.176 114.554 -0.009 0.000 2.841 652 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 652 T C -2.723 171.956 174.700 -0.034 0.000 1.000 652 T CA -1.482 60.614 62.100 -0.007 0.000 0.977 652 T CB 2.833 71.695 68.868 -0.011 0.000 0.979 652 T HN -0.048 nan 8.240 nan 0.000 0.446 653 P HA 0.175 nan 4.420 nan 0.000 0.266 653 P C -0.821 176.383 177.300 -0.160 0.000 1.195 653 P CA -0.217 62.813 63.100 -0.116 0.000 0.768 653 P CB 0.482 32.120 31.700 -0.103 0.000 0.838 654 V N 3.663 123.436 119.914 -0.236 0.000 2.547 654 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 654 V C 0.585 176.621 176.094 -0.097 0.000 1.040 654 V CA -0.687 61.506 62.300 -0.179 0.000 0.913 654 V CB 1.569 33.198 31.823 -0.324 0.000 0.992 654 V HN 0.391 nan 8.190 nan 0.000 0.449 655 K N 3.189 123.587 120.400 -0.004 0.000 2.281 655 K HA 0.615 4.935 4.320 -0.000 0.000 0.272 655 K C -0.398 176.328 176.600 0.210 0.000 1.048 655 K CA -0.343 55.980 56.287 0.061 0.000 0.898 655 K CB 1.664 34.174 32.500 0.016 0.000 1.128 655 K HN 0.670 nan 8.250 nan 0.000 0.460 656 V N 0.050 120.174 119.914 0.350 0.000 3.284 656 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 656 V C -0.445 175.915 176.094 0.442 0.000 1.190 656 V CA -0.921 61.689 62.300 0.518 0.000 1.038 656 V CB 1.720 34.076 31.823 0.888 0.000 1.198 656 V HN 0.711 nan 8.190 nan 0.000 0.465 657 N N -0.640 118.289 118.700 0.383 0.000 2.571 657 N HA 0.876 5.616 4.740 -0.000 0.000 0.273 657 N C -1.546 173.951 175.510 -0.022 0.000 1.340 657 N CA -0.460 52.674 53.050 0.140 0.000 0.789 657 N CB 2.509 41.047 38.487 0.086 0.000 1.514 657 N HN 0.894 nan 8.380 nan 0.000 0.499 658 F N -1.003 118.741 119.950 -0.344 0.000 2.668 658 F HA 0.715 5.242 4.527 -0.000 0.000 0.309 658 F C -1.881 173.674 175.800 -0.408 0.000 1.117 658 F CA -1.167 56.386 58.000 -0.745 0.000 0.951 658 F CB 0.841 38.971 39.000 -1.450 0.000 1.323 658 F HN 0.482 nan 8.300 nan 0.000 0.451 659 Y N -0.364 119.900 120.300 -0.060 0.000 2.597 659 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 659 Y C -1.854 174.022 175.900 -0.041 0.000 1.097 659 Y CA -2.188 55.864 58.100 -0.079 0.000 1.037 659 Y CB 0.905 39.297 38.460 -0.114 0.000 1.305 659 Y HN 0.582 nan 8.280 nan 0.000 0.463 660 V N 4.066 124.084 119.914 0.173 0.000 2.439 660 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 660 V C -0.242 175.925 176.094 0.121 0.000 1.039 660 V CA -0.584 61.727 62.300 0.017 0.000 0.913 660 V CB 1.242 32.960 31.823 -0.174 0.000 0.983 660 V HN 0.829 nan 8.190 nan 0.000 0.460 661 I N 4.164 124.790 120.570 0.094 0.000 2.619 661 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 661 I C -1.291 174.852 176.117 0.044 0.000 1.100 661 I CA -0.405 60.949 61.300 0.091 0.000 1.043 661 I CB 2.221 40.319 38.000 0.163 0.000 1.239 661 I HN 0.563 nan 8.210 nan 0.000 0.420 662 N N 4.900 123.618 118.700 0.031 0.000 2.284 662 N HA 0.615 5.355 4.740 -0.000 0.000 0.300 662 N C 0.323 175.836 175.510 0.005 0.000 1.047 662 N CA 0.469 53.530 53.050 0.019 0.000 0.821 662 N CB 1.943 40.443 38.487 0.021 0.000 1.337 662 N HN 1.056 nan 8.380 nan 0.000 0.482 663 G N 2.179 110.981 108.800 0.003 0.000 2.646 663 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.324 663 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.324 663 G C 0.553 175.451 174.900 -0.004 0.000 1.195 663 G CA 1.434 46.532 45.100 -0.002 0.000 0.976 663 G HN 0.692 nan 8.290 nan 0.000 0.546 664 K N -1.210 119.182 120.400 -0.013 0.000 2.864 664 K HA 0.250 4.570 4.320 -0.000 0.000 0.192 664 K C 1.889 178.467 176.600 -0.037 0.000 1.576 664 K CA 0.253 56.528 56.287 -0.020 0.000 1.283 664 K CB 0.469 32.960 32.500 -0.015 0.000 1.778 664 K HN 0.274 nan 8.250 nan 0.000 0.611 665 R N 1.128 121.609 120.500 -0.032 0.000 2.426 665 R HA 0.200 4.540 4.340 -0.000 0.000 0.263 665 R C -0.538 175.740 176.300 -0.037 0.000 0.961 665 R CA 0.165 56.242 56.100 -0.038 0.000 1.086 665 R CB 0.522 30.805 30.300 -0.027 0.000 1.186 665 R HN -0.084 nan 8.270 nan 0.000 0.537 666 K N 1.352 121.731 120.400 -0.035 0.000 2.679 666 K HA 0.198 4.518 4.320 -0.000 0.000 0.188 666 K C -0.821 175.764 176.600 -0.025 0.000 1.055 666 K CA -0.398 55.874 56.287 -0.024 0.000 1.006 666 K CB 0.989 33.481 32.500 -0.015 0.000 1.317 666 K HN 0.083 nan 8.250 nan 0.000 0.584 667 R N -0.650 119.814 120.500 -0.061 0.000 2.686 667 R HA 0.448 4.788 4.340 -0.000 0.000 0.286 667 R C -0.293 175.965 176.300 -0.070 0.000 0.969 667 R CA -0.832 55.212 56.100 -0.092 0.000 0.898 667 R CB 1.317 31.453 30.300 -0.274 0.000 1.183 667 R HN 0.207 nan 8.270 nan 0.000 0.456 668 S N 1.921 117.615 115.700 -0.009 0.000 2.592 668 S HA 0.097 4.567 4.470 -0.000 0.000 0.271 668 S C 0.159 174.729 174.600 -0.049 0.000 1.326 668 S CA -0.895 57.311 58.200 0.011 0.000 1.024 668 S CB 0.970 64.219 63.200 0.081 0.000 0.921 668 S HN 0.573 nan 8.310 nan 0.000 0.527 669 Q N 1.963 121.730 119.800 -0.055 0.000 2.428 669 Q HA 0.190 4.530 4.340 -0.000 0.000 0.276 669 Q C -2.140 173.790 176.000 -0.117 0.000 1.059 669 Q CA -1.329 54.423 55.803 -0.086 0.000 0.923 669 Q CB -0.400 28.291 28.738 -0.078 0.000 1.283 669 Q HN 0.567 nan 8.270 nan 0.000 0.447 670 P HA -0.012 nan 4.420 nan 0.000 0.267 670 P C -0.502 176.528 177.300 -0.450 0.000 1.205 670 P CA 0.054 63.044 63.100 -0.182 0.000 0.765 670 P CB 0.693 32.337 31.700 -0.093 0.000 0.828 671 Q N 1.809 121.205 119.800 -0.672 0.000 2.205 671 Q HA 0.336 4.676 4.340 -0.000 0.000 0.249 671 Q C -0.065 175.406 176.000 -0.882 0.000 0.948 671 Q CA -0.299 54.917 55.803 -0.978 0.000 0.895 671 Q CB 0.643 28.384 28.738 -1.660 0.000 1.249 671 Q HN 0.451 nan 8.270 nan 0.000 0.458 672 H N 1.262 120.141 119.070 -0.320 0.000 2.458 672 H HA 0.492 5.048 4.556 -0.000 0.000 0.330 672 H C -1.004 174.427 175.328 0.172 0.000 1.111 672 H CA -0.205 55.805 56.048 -0.064 0.000 1.245 672 H CB 0.755 30.500 29.762 -0.029 0.000 1.456 672 H HN 0.488 nan 8.280 nan 0.000 0.488 673 F N 0.466 120.556 119.950 0.234 0.000 2.664 673 F HA 0.432 4.959 4.527 -0.000 0.000 0.317 673 F C -0.767 175.086 175.800 0.088 0.000 1.108 673 F CA -0.452 57.686 58.000 0.231 0.000 0.957 673 F CB 2.554 41.816 39.000 0.438 0.000 1.365 673 F HN 0.446 nan 8.300 nan 0.000 0.475 674 T N 2.429 116.491 114.554 -0.819 0.000 3.295 674 T HA 0.463 4.813 4.350 -0.000 0.000 0.331 674 T C -2.019 172.217 174.700 -0.773 0.000 1.142 674 T CA -0.266 61.510 62.100 -0.539 0.000 1.078 674 T CB 0.237 68.838 68.868 -0.445 0.000 1.150 674 T HN 0.430 nan 8.240 nan 0.000 0.465 675 Y N 3.010 123.081 120.300 -0.380 0.000 2.310 675 Y HA 0.520 5.070 4.550 -0.000 0.000 0.326 675 Y C 0.890 176.506 175.900 -0.473 0.000 1.151 675 Y CA -0.291 57.606 58.100 -0.337 0.000 1.195 675 Y CB 1.073 39.320 38.460 -0.354 0.000 1.210 675 Y HN 0.681 nan 8.280 nan 0.000 0.483 676 H N 3.765 122.838 119.070 0.006 0.000 2.469 676 H HA 0.312 4.868 4.556 -0.000 0.000 0.342 676 H C -2.292 173.016 175.328 -0.034 0.000 1.115 676 H CA -2.075 53.950 56.048 -0.037 0.000 1.204 676 H CB 1.405 31.144 29.762 -0.038 0.000 1.492 676 H HN 0.397 nan 8.280 nan 0.000 0.499 677 P HA -0.009 nan 4.420 nan 0.000 0.272 677 P C -0.302 177.018 177.300 0.034 0.000 1.230 677 P CA -0.134 62.974 63.100 0.015 0.000 0.788 677 P CB 1.553 33.259 31.700 0.010 0.000 0.949 678 V N 0.000 119.920 119.914 0.010 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 678 V CA 0.000 62.325 62.300 0.042 0.000 1.235 678 V CB 0.000 31.864 31.823 0.069 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556