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 2o93_1_L DATA FIRST_RESID 392 DATA SEQUENCE ASSVPLEWPL SSQSGSYELR IEVQPKPHHR AHYETEGSRG AVKAPTGGHP DATA SEQUENCE VVQLHGYMEN KPLGLQIFIG TADERILKPH AFYQVHRITG KTVTTTSYEK DATA SEQUENCE IVGNTKVLEI PLEPKNNMRA TIDCAGILKL RNADIELRKG ETDIGRKNTR DATA SEQUENCE VRLVFRVHIP ESSGRIVSLQ TASNPIECSQ RSAHELPMVE RQDTDSCLVY DATA SEQUENCE GGQQMILTGQ NFTSESKVVF TEKTTDGQQI WEMEATVDKD KSQPNMLFVE DATA SEQUENCE IPEYRNKHIR TPVKVNFYVI NGKRKRSQPQ HFTYHPV 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 392 A HA 0.000 nan 4.320 nan 0.000 0.244 392 A C 0.000 177.468 177.584 -0.193 0.000 1.274 392 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 392 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 393 S N 1.089 116.652 115.700 -0.227 0.000 3.737 393 S HA 0.287 4.757 4.470 -0.000 0.000 0.182 393 S C 0.280 174.617 174.600 -0.438 0.000 1.072 393 S CA 0.829 58.770 58.200 -0.431 0.000 1.014 393 S CB -0.698 62.306 63.200 -0.327 0.000 1.471 393 S HN 0.804 nan 8.310 nan 0.000 0.447 394 S N 1.857 117.351 115.700 -0.343 0.000 2.516 394 S HA 0.496 4.966 4.470 -0.000 0.000 0.268 394 S C -0.539 173.882 174.600 -0.298 0.000 1.251 394 S CA -0.597 57.454 58.200 -0.250 0.000 1.153 394 S CB 0.111 63.207 63.200 -0.173 0.000 1.009 394 S HN 0.446 nan 8.310 nan 0.000 0.479 395 V N 6.789 126.534 119.914 -0.282 0.000 2.409 395 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 395 V C -2.168 173.770 176.094 -0.260 0.000 1.020 395 V CA -2.108 59.966 62.300 -0.377 0.000 0.848 395 V CB 1.140 32.790 31.823 -0.288 0.000 0.990 395 V HN 0.623 nan 8.190 nan 0.000 0.430 396 P HA -0.023 nan 4.420 nan 0.000 0.267 396 P C 0.748 178.057 177.300 0.014 0.000 1.175 396 P CA 0.395 63.448 63.100 -0.078 0.000 0.763 396 P CB 0.524 32.292 31.700 0.113 0.000 0.795 397 L N 1.619 122.819 121.223 -0.039 0.000 2.554 397 L HA -0.056 4.284 4.340 -0.000 0.000 0.226 397 L C 1.507 178.433 176.870 0.093 0.000 1.137 397 L CA 1.057 55.834 54.840 -0.104 0.000 0.863 397 L CB -0.385 41.435 42.059 -0.399 0.000 0.985 397 L HN 0.317 nan 8.230 nan 0.000 0.451 398 E N -1.427 118.868 120.200 0.158 0.000 2.447 398 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 398 E C -0.212 176.523 176.600 0.225 0.000 1.028 398 E CA -0.040 56.464 56.400 0.174 0.000 0.876 398 E CB -0.005 29.777 29.700 0.136 0.000 0.885 398 E HN 0.177 nan 8.360 nan 0.000 0.500 399 W N 2.220 123.538 121.300 0.031 0.000 2.210 399 W HA 0.219 4.879 4.660 -0.000 0.000 0.330 399 W C -1.983 174.568 176.519 0.053 0.000 1.334 399 W CA -1.846 55.522 57.345 0.037 0.000 1.227 399 W CB 0.363 29.846 29.460 0.037 0.000 1.178 399 W HN -0.118 nan 8.180 nan 0.000 0.560 400 P HA 0.333 nan 4.420 nan 0.000 0.286 400 P C -0.812 176.587 177.300 0.166 0.000 1.269 400 P CA -0.143 63.024 63.100 0.111 0.000 0.787 400 P CB 0.807 32.511 31.700 0.007 0.000 0.920 401 L N 0.950 122.267 121.223 0.156 0.000 2.303 401 L HA 0.680 5.020 4.340 -0.000 0.000 0.256 401 L C 0.266 177.197 176.870 0.102 0.000 1.034 401 L CA -0.870 54.060 54.840 0.151 0.000 0.832 401 L CB 2.100 44.255 42.059 0.161 0.000 1.403 401 L HN 0.281 nan 8.230 nan 0.000 0.419 402 S N -1.323 114.431 115.700 0.091 0.000 2.648 402 S HA 0.348 4.818 4.470 -0.000 0.000 0.305 402 S C 0.815 175.452 174.600 0.061 0.000 1.094 402 S CA -0.044 58.197 58.200 0.068 0.000 0.983 402 S CB 1.769 65.005 63.200 0.061 0.000 1.101 402 S HN 0.708 nan 8.310 nan 0.000 0.514 403 S N 1.701 117.429 115.700 0.045 0.000 2.383 403 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 403 S C 0.567 175.189 174.600 0.037 0.000 1.026 403 S CA 0.542 58.762 58.200 0.033 0.000 0.981 403 S CB -0.607 62.602 63.200 0.015 0.000 0.818 403 S HN 0.834 nan 8.310 nan 0.000 0.472 404 Q N 0.018 119.846 119.800 0.046 0.000 2.375 404 Q HA 0.728 5.068 4.340 -0.000 0.000 0.271 404 Q C -1.348 174.703 176.000 0.085 0.000 1.074 404 Q CA -0.830 55.012 55.803 0.065 0.000 0.808 404 Q CB 2.017 30.778 28.738 0.038 0.000 1.327 404 Q HN 0.054 nan 8.270 nan 0.000 0.441 405 S N 1.764 117.540 115.700 0.127 0.000 2.721 405 S HA 0.610 5.080 4.470 -0.000 0.000 0.264 405 S C 0.418 175.072 174.600 0.090 0.000 1.161 405 S CA 0.560 58.833 58.200 0.122 0.000 1.113 405 S CB 0.347 63.646 63.200 0.165 0.000 1.079 405 S HN 1.371 nan 8.310 nan 0.000 0.479 406 G N 3.937 112.754 108.800 0.028 0.000 2.574 406 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.301 406 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.301 406 G C 0.720 175.575 174.900 -0.074 0.000 1.166 406 G CA 0.607 45.685 45.100 -0.037 0.000 0.971 406 G HN 1.983 nan 8.290 nan 0.000 0.542 407 S N 0.228 115.797 115.700 -0.218 0.000 2.582 407 S HA 0.620 5.090 4.470 -0.000 0.000 0.249 407 S C -0.031 174.446 174.600 -0.205 0.000 1.072 407 S CA -0.139 57.926 58.200 -0.226 0.000 1.115 407 S CB -0.338 62.687 63.200 -0.293 0.000 0.790 407 S HN 0.650 nan 8.310 nan 0.000 0.459 408 Y N 0.389 120.724 120.300 0.057 0.000 2.492 408 Y HA 0.628 5.178 4.550 -0.000 0.000 0.346 408 Y C -0.117 175.805 175.900 0.037 0.000 0.997 408 Y CA -1.085 57.056 58.100 0.069 0.000 1.025 408 Y CB 1.974 40.480 38.460 0.078 0.000 1.263 408 Y HN 0.357 nan 8.280 nan 0.000 0.454 409 E N 2.898 123.221 120.200 0.205 0.000 2.343 409 E HA 0.298 4.648 4.350 -0.000 0.000 0.286 409 E C -2.297 174.289 176.600 -0.024 0.000 0.915 409 E CA -0.803 55.623 56.400 0.043 0.000 0.784 409 E CB 1.796 31.470 29.700 -0.043 0.000 1.251 409 E HN 0.521 nan 8.360 nan 0.000 0.407 410 L N 5.090 126.293 121.223 -0.033 0.000 2.335 410 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 410 L C -0.718 176.112 176.870 -0.067 0.000 1.037 410 L CA -0.109 54.712 54.840 -0.032 0.000 0.895 410 L CB 0.331 42.386 42.059 -0.007 0.000 1.266 410 L HN 0.497 nan 8.230 nan 0.000 0.439 411 R N 3.699 124.109 120.500 -0.150 0.000 2.532 411 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 411 R C -0.565 175.716 176.300 -0.032 0.000 1.032 411 R CA -0.976 55.055 56.100 -0.115 0.000 1.089 411 R CB 1.423 31.594 30.300 -0.216 0.000 1.098 411 R HN 0.407 nan 8.270 nan 0.000 0.526 412 I N 3.789 124.352 120.570 -0.012 0.000 2.269 412 I HA 0.011 4.181 4.170 -0.000 0.000 0.293 412 I C 1.350 177.469 176.117 0.003 0.000 1.106 412 I CA 0.207 61.504 61.300 -0.006 0.000 1.248 412 I CB 0.843 38.871 38.000 0.048 0.000 1.444 412 I HN 0.590 nan 8.210 nan 0.000 0.497 413 E N 4.813 125.014 120.200 0.002 0.000 2.023 413 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 413 E C 0.329 176.937 176.600 0.012 0.000 1.003 413 E CA 1.356 57.769 56.400 0.022 0.000 0.809 413 E CB 0.188 29.899 29.700 0.017 0.000 0.755 413 E HN 0.366 nan 8.360 nan 0.000 0.449 414 V N 3.347 123.262 119.914 0.001 0.000 2.325 414 V HA 0.132 4.252 4.120 -0.000 0.000 0.280 414 V C 0.068 176.177 176.094 0.024 0.000 1.016 414 V CA -0.683 61.624 62.300 0.012 0.000 0.818 414 V CB 1.439 33.270 31.823 0.012 0.000 1.019 414 V HN 0.048 nan 8.190 nan 0.000 0.434 415 Q N 5.779 125.597 119.800 0.029 0.000 2.432 415 Q HA 0.241 4.581 4.340 -0.000 0.000 0.264 415 Q C -2.033 173.989 176.000 0.036 0.000 1.035 415 Q CA -0.969 54.858 55.803 0.040 0.000 0.908 415 Q CB 1.145 29.901 28.738 0.030 0.000 1.280 415 Q HN 0.440 nan 8.270 nan 0.000 0.455 416 P HA 0.129 nan 4.420 nan 0.000 0.289 416 P C -0.733 176.575 177.300 0.014 0.000 1.299 416 P CA -0.351 62.761 63.100 0.021 0.000 0.766 416 P CB 0.866 32.566 31.700 -0.000 0.000 1.226 417 K N 0.233 120.640 120.400 0.012 0.000 2.202 417 K HA 0.165 4.485 4.320 -0.000 0.000 0.264 417 K C -1.589 175.030 176.600 0.032 0.000 1.010 417 K CA -1.289 55.014 56.287 0.027 0.000 0.940 417 K CB -0.370 32.153 32.500 0.039 0.000 0.983 417 K HN 0.253 nan 8.250 nan 0.000 0.475 418 P HA -0.175 nan 4.420 nan 0.000 0.216 418 P C -0.298 177.061 177.300 0.099 0.000 1.153 418 P CA 1.505 64.640 63.100 0.059 0.000 0.858 418 P CB 0.107 31.844 31.700 0.062 0.000 0.789 419 H N -1.616 117.469 119.070 0.024 0.000 2.621 419 H HA 0.578 5.134 4.556 -0.000 0.000 0.360 419 H C -1.124 174.258 175.328 0.090 0.000 1.163 419 H CA -1.114 54.953 56.048 0.031 0.000 1.194 419 H CB 0.885 30.654 29.762 0.011 0.000 1.649 419 H HN -0.103 nan 8.280 nan 0.000 0.532 420 H N 2.733 121.230 119.070 -0.955 0.000 3.287 420 H HA 0.216 4.772 4.556 -0.000 0.000 0.330 420 H C -1.038 173.913 175.328 -0.628 0.000 1.064 420 H CA -0.730 54.886 56.048 -0.721 0.000 1.544 420 H CB 0.444 30.025 29.762 -0.302 0.000 1.918 420 H HN 0.764 nan 8.280 nan 0.000 0.477 421 R N 3.872 123.797 120.500 -0.959 0.000 2.458 421 R HA 0.453 4.793 4.340 -0.000 0.000 0.303 421 R C -0.539 175.437 176.300 -0.541 0.000 1.013 421 R CA 0.444 56.297 56.100 -0.412 0.000 1.026 421 R CB 0.116 30.342 30.300 -0.123 0.000 0.948 421 R HN 0.615 nan 8.270 nan 0.000 0.417 422 A N 4.855 127.537 122.820 -0.229 0.000 2.286 422 A HA 0.314 4.633 4.320 -0.000 0.000 0.286 422 A C -0.604 176.938 177.584 -0.069 0.000 1.097 422 A CA -0.659 51.300 52.037 -0.130 0.000 0.821 422 A CB 0.484 19.473 19.000 -0.018 0.000 1.076 422 A HN 0.970 nan 8.150 nan 0.000 0.490 423 H N -0.468 118.560 119.070 -0.069 0.000 2.573 423 H HA 0.610 5.166 4.556 -0.000 0.000 0.351 423 H C -1.556 173.717 175.328 -0.092 0.000 1.163 423 H CA -0.506 55.523 56.048 -0.031 0.000 1.205 423 H CB 0.580 30.309 29.762 -0.054 0.000 1.605 423 H HN 0.532 nan 8.280 nan 0.000 0.525 424 Y N 0.592 120.939 120.300 0.079 0.000 2.340 424 Y HA 0.071 4.621 4.550 -0.000 0.000 0.327 424 Y C 1.928 177.902 175.900 0.123 0.000 1.321 424 Y CA -0.379 57.745 58.100 0.040 0.000 1.433 424 Y CB 0.848 39.328 38.460 0.033 0.000 1.373 424 Y HN 0.724 nan 8.280 nan 0.000 0.538 425 E N -0.500 119.840 120.200 0.233 0.000 2.152 425 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 425 E C 1.822 178.521 176.600 0.165 0.000 0.983 425 E CA 1.559 58.072 56.400 0.188 0.000 0.818 425 E CB -0.069 29.712 29.700 0.135 0.000 0.758 425 E HN 0.833 nan 8.360 nan 0.000 0.467 426 T N -0.907 113.746 114.554 0.166 0.000 3.025 426 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 426 T C 0.694 175.450 174.700 0.093 0.000 1.126 426 T CA 0.646 62.807 62.100 0.102 0.000 1.105 426 T CB -0.104 68.801 68.868 0.062 0.000 0.884 426 T HN 0.033 nan 8.240 nan 0.000 0.522 427 E N -0.134 120.150 120.200 0.139 0.000 2.254 427 E HA 0.549 4.899 4.350 -0.000 0.000 0.258 427 E C 1.323 177.948 176.600 0.042 0.000 1.033 427 E CA -0.614 55.843 56.400 0.095 0.000 0.893 427 E CB 1.181 30.969 29.700 0.146 0.000 1.204 427 E HN 0.201 nan 8.360 nan 0.000 0.425 428 G N 0.523 109.301 108.800 -0.037 0.000 2.654 428 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 428 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 428 G C 0.373 175.059 174.900 -0.358 0.000 1.310 428 G CA 0.849 45.887 45.100 -0.104 0.000 0.866 428 G HN 0.418 nan 8.290 nan 0.000 0.558 429 S N -2.245 113.158 115.700 -0.494 0.000 2.587 429 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 429 S C -1.074 173.253 174.600 -0.455 0.000 1.154 429 S CA -0.711 56.894 58.200 -0.992 0.000 0.824 429 S CB 1.529 64.407 63.200 -0.538 0.000 1.118 429 S HN 0.279 nan 8.310 nan 0.000 0.462 430 R N 1.573 121.906 120.500 -0.278 0.000 2.772 430 R HA 0.481 4.821 4.340 -0.000 0.000 0.358 430 R C 0.546 176.885 176.300 0.065 0.000 1.143 430 R CA 0.220 56.297 56.100 -0.037 0.000 1.153 430 R CB 0.663 30.970 30.300 0.013 0.000 1.329 430 R HN 1.268 nan 8.270 nan 0.000 0.615 431 G N 0.682 109.515 108.800 0.055 0.000 2.782 431 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.228 431 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.228 431 G C -0.531 174.484 174.900 0.192 0.000 1.372 431 G CA -0.467 44.708 45.100 0.125 0.000 0.862 431 G HN 0.449 nan 8.290 nan 0.000 0.547 432 A N -1.188 121.731 122.820 0.165 0.000 2.269 432 A HA 0.878 5.198 4.320 -0.000 0.000 0.327 432 A C 0.683 178.302 177.584 0.058 0.000 1.112 432 A CA 0.224 52.320 52.037 0.099 0.000 0.865 432 A CB 1.109 20.133 19.000 0.041 0.000 1.227 432 A HN 2.002 nan 8.150 nan 0.000 0.498 433 V N 0.754 120.588 119.914 -0.133 0.000 2.924 433 V HA 0.215 4.335 4.120 -0.000 0.000 0.305 433 V C 0.352 176.479 176.094 0.055 0.000 1.073 433 V CA 0.158 62.310 62.300 -0.246 0.000 1.098 433 V CB 0.418 32.045 31.823 -0.326 0.000 1.000 433 V HN 0.844 nan 8.190 nan 0.000 0.484 434 K N 1.580 122.011 120.400 0.050 0.000 2.395 434 K HA 0.806 5.126 4.320 -0.000 0.000 0.247 434 K C -0.483 176.129 176.600 0.021 0.000 0.973 434 K CA -0.669 55.651 56.287 0.056 0.000 0.828 434 K CB 2.379 34.880 32.500 0.003 0.000 1.272 434 K HN 0.790 nan 8.250 nan 0.000 0.439 435 A N 1.436 124.256 122.820 -0.002 0.000 2.264 435 A HA 0.419 4.739 4.320 -0.000 0.000 0.304 435 A C -2.012 175.567 177.584 -0.008 0.000 1.100 435 A CA -1.541 50.499 52.037 0.004 0.000 0.839 435 A CB 0.127 19.132 19.000 0.008 0.000 1.121 435 A HN 0.447 nan 8.150 nan 0.000 0.496 436 P HA -0.176 nan 4.420 nan 0.000 0.219 436 P C 1.661 178.957 177.300 -0.007 0.000 1.146 436 P CA 2.206 65.308 63.100 0.004 0.000 0.808 436 P CB -0.190 31.516 31.700 0.010 0.000 0.779 437 T N -4.153 110.392 114.554 -0.015 0.000 2.685 437 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 437 T C 1.740 176.418 174.700 -0.037 0.000 1.034 437 T CA 1.875 63.961 62.100 -0.023 0.000 1.149 437 T CB -1.257 67.595 68.868 -0.028 0.000 0.860 437 T HN 0.279 nan 8.240 nan 0.000 0.449 438 G N -0.545 108.221 108.800 -0.058 0.000 2.205 438 G HA2 0.049 4.009 3.960 -0.000 0.000 0.180 438 G HA3 0.049 4.009 3.960 -0.000 0.000 0.180 438 G C 0.652 175.458 174.900 -0.158 0.000 1.004 438 G CA 0.106 45.162 45.100 -0.074 0.000 0.670 438 G HN 0.966 nan 8.290 nan 0.000 0.496 439 G N -0.826 107.856 108.800 -0.196 0.000 2.606 439 G HA2 0.554 4.514 3.960 -0.000 0.000 0.213 439 G HA3 0.554 4.514 3.960 -0.000 0.000 0.213 439 G C 0.155 174.627 174.900 -0.713 0.000 2.020 439 G CA 0.609 45.473 45.100 -0.393 0.000 0.814 439 G HN 0.553 nan 8.290 nan 0.000 0.685 440 H N -0.792 118.280 119.070 0.003 0.000 2.981 440 H HA 0.386 4.942 4.556 -0.000 0.000 0.327 440 H C -2.625 172.701 175.328 -0.004 0.000 1.342 440 H CA -1.004 55.044 56.048 0.001 0.000 1.123 440 H CB 1.638 31.400 29.762 0.000 0.000 1.851 440 H HN 0.213 nan 8.280 nan 0.000 0.531 441 P HA 0.303 nan 4.420 nan 0.000 0.282 441 P C -0.692 176.619 177.300 0.018 0.000 1.259 441 P CA -0.533 62.609 63.100 0.070 0.000 0.826 441 P CB 1.752 33.506 31.700 0.090 0.000 1.064 442 V N 1.979 121.875 119.914 -0.029 0.000 2.588 442 V HA 0.344 4.464 4.120 -0.000 0.000 0.304 442 V C 0.173 176.172 176.094 -0.159 0.000 1.042 442 V CA -0.728 61.520 62.300 -0.086 0.000 0.877 442 V CB 2.210 34.009 31.823 -0.041 0.000 0.996 442 V HN 0.286 nan 8.190 nan 0.000 0.425 443 V N 4.005 123.761 119.914 -0.264 0.000 2.715 443 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 443 V C -0.433 175.562 176.094 -0.166 0.000 1.054 443 V CA -0.481 61.626 62.300 -0.321 0.000 0.928 443 V CB 1.766 33.178 31.823 -0.686 0.000 1.007 443 V HN 0.969 nan 8.190 nan 0.000 0.437 444 Q N 2.338 122.106 119.800 -0.054 0.000 2.386 444 Q HA 0.541 4.881 4.340 -0.000 0.000 0.274 444 Q C -2.283 173.825 176.000 0.180 0.000 1.011 444 Q CA -0.810 55.001 55.803 0.014 0.000 0.867 444 Q CB 2.567 31.287 28.738 -0.030 0.000 1.409 444 Q HN 0.662 nan 8.270 nan 0.000 0.395 445 L N 4.621 125.900 121.223 0.094 0.000 2.262 445 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 445 L C -1.202 175.813 176.870 0.242 0.000 1.035 445 L CA 0.112 55.037 54.840 0.140 0.000 0.820 445 L CB 0.584 42.596 42.059 -0.079 0.000 1.204 445 L HN 0.649 nan 8.230 nan 0.000 0.424 446 H N 3.657 122.760 119.070 0.055 0.000 2.483 446 H HA 0.537 5.093 4.556 -0.000 0.000 0.338 446 H C 0.779 176.223 175.328 0.194 0.000 1.152 446 H CA -0.685 55.424 56.048 0.101 0.000 1.264 446 H CB 1.471 31.276 29.762 0.070 0.000 1.510 446 H HN 0.842 nan 8.280 nan 0.000 0.530 447 G N 1.371 110.363 108.800 0.320 0.000 2.137 447 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.237 447 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.237 447 G C -0.538 174.638 174.900 0.460 0.000 1.002 447 G CA -0.110 45.177 45.100 0.311 0.000 0.702 447 G HN 0.637 nan 8.290 nan 0.000 0.515 448 Y N 1.728 122.171 120.300 0.239 0.000 2.504 448 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 448 Y C 1.453 177.433 175.900 0.133 0.000 0.974 448 Y CA -1.365 56.866 58.100 0.219 0.000 1.232 448 Y CB 0.451 38.953 38.460 0.070 0.000 1.108 448 Y HN 0.092 nan 8.280 nan 0.000 0.509 449 M N 1.556 121.043 119.600 -0.187 0.000 2.236 449 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 449 M C 0.747 176.824 176.300 -0.371 0.000 1.070 449 M CA 0.839 56.015 55.300 -0.207 0.000 1.137 449 M CB -0.727 31.803 32.600 -0.117 0.000 1.378 449 M HN 0.587 nan 8.290 nan 0.000 0.426 450 E N 1.342 121.106 120.200 -0.726 0.000 2.447 450 E HA -0.087 4.263 4.350 -0.000 0.000 0.259 450 E C -0.017 176.380 176.600 -0.339 0.000 1.196 450 E CA 0.205 56.275 56.400 -0.550 0.000 0.995 450 E CB 0.266 29.635 29.700 -0.553 0.000 0.974 450 E HN 0.125 nan 8.360 nan 0.000 0.465 451 N N 1.133 119.784 118.700 -0.082 0.000 2.818 451 N HA 0.071 4.811 4.740 -0.000 0.000 0.301 451 N C -1.702 173.866 175.510 0.096 0.000 1.821 451 N CA -0.238 52.837 53.050 0.043 0.000 0.930 451 N CB 0.108 38.602 38.487 0.011 0.000 1.263 451 N HN 0.128 nan 8.380 nan 0.000 0.487 452 K N 0.708 121.231 120.400 0.204 0.000 2.385 452 K HA 0.542 4.862 4.320 -0.000 0.000 0.248 452 K C -2.853 173.827 176.600 0.132 0.000 0.955 452 K CA -1.958 54.419 56.287 0.151 0.000 0.816 452 K CB 1.642 34.233 32.500 0.152 0.000 1.250 452 K HN 0.167 nan 8.250 nan 0.000 0.434 453 P HA 0.260 nan 4.420 nan 0.000 0.284 453 P C -0.352 176.920 177.300 -0.046 0.000 1.343 453 P CA -0.233 62.866 63.100 -0.002 0.000 0.826 453 P CB 0.464 32.161 31.700 -0.004 0.000 0.956 454 L N 2.561 123.718 121.223 -0.110 0.000 2.454 454 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 454 L C 1.274 178.073 176.870 -0.119 0.000 1.136 454 L CA -0.637 54.114 54.840 -0.149 0.000 0.804 454 L CB 0.795 42.681 42.059 -0.289 0.000 1.181 454 L HN 0.372 nan 8.230 nan 0.000 0.469 455 G N 1.487 110.223 108.800 -0.106 0.000 2.533 455 G HA2 0.495 4.455 3.960 -0.000 0.000 0.310 455 G HA3 0.495 4.455 3.960 -0.000 0.000 0.310 455 G C -1.188 173.672 174.900 -0.066 0.000 1.266 455 G CA -0.353 44.696 45.100 -0.086 0.000 0.967 455 G HN 0.271 nan 8.290 nan 0.000 0.493 456 L N 1.758 122.953 121.223 -0.047 0.000 2.349 456 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 456 L C 0.228 177.127 176.870 0.049 0.000 1.115 456 L CA -0.067 54.764 54.840 -0.015 0.000 0.820 456 L CB 1.093 43.139 42.059 -0.021 0.000 1.135 456 L HN 0.528 nan 8.230 nan 0.000 0.445 457 Q N 4.996 124.847 119.800 0.084 0.000 2.306 457 Q HA 0.679 5.019 4.340 -0.000 0.000 0.265 457 Q C -1.296 174.853 176.000 0.249 0.000 1.022 457 Q CA -0.629 55.252 55.803 0.130 0.000 0.853 457 Q CB 2.581 31.361 28.738 0.070 0.000 1.327 457 Q HN 0.599 nan 8.270 nan 0.000 0.449 458 I N 1.823 122.534 120.570 0.234 0.000 2.730 458 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 458 I C -0.895 175.376 176.117 0.255 0.000 1.089 458 I CA -1.071 60.335 61.300 0.177 0.000 1.041 458 I CB 1.624 39.715 38.000 0.152 0.000 1.235 458 I HN 0.599 nan 8.210 nan 0.000 0.423 459 F N 3.780 123.628 119.950 -0.170 0.000 2.769 459 F HA 0.571 5.098 4.527 -0.000 0.000 0.313 459 F C -2.180 173.535 175.800 -0.143 0.000 1.146 459 F CA -1.269 56.666 58.000 -0.109 0.000 0.934 459 F CB 0.671 39.641 39.000 -0.050 0.000 1.283 459 F HN 0.062 nan 8.300 nan 0.000 0.443 460 I N 2.658 123.194 120.570 -0.056 0.000 2.325 460 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 460 I C 0.727 176.802 176.117 -0.070 0.000 1.019 460 I CA -0.254 60.957 61.300 -0.149 0.000 1.302 460 I CB 0.325 38.305 38.000 -0.034 0.000 1.401 460 I HN 0.915 nan 8.210 nan 0.000 0.485 461 G N 4.282 112.952 108.800 -0.217 0.000 2.552 461 G HA2 0.601 4.561 3.960 -0.000 0.000 0.324 461 G HA3 0.601 4.561 3.960 -0.000 0.000 0.324 461 G C -0.445 174.505 174.900 0.083 0.000 1.217 461 G CA -0.413 44.645 45.100 -0.070 0.000 0.989 461 G HN 0.582 nan 8.290 nan 0.000 0.490 462 T N -2.138 112.474 114.554 0.097 0.000 2.743 462 T HA 0.558 4.908 4.350 -0.000 0.000 0.293 462 T C 0.246 174.978 174.700 0.052 0.000 0.945 462 T CA -0.097 62.067 62.100 0.107 0.000 1.030 462 T CB 1.590 70.462 68.868 0.005 0.000 0.912 462 T HN 0.944 nan 8.240 nan 0.000 0.483 463 A N 3.802 126.661 122.820 0.066 0.000 3.245 463 A HA 0.516 4.836 4.320 -0.000 0.000 0.282 463 A C 0.109 177.709 177.584 0.026 0.000 1.417 463 A CA -0.829 51.223 52.037 0.025 0.000 1.149 463 A CB -0.680 18.325 19.000 0.009 0.000 1.155 463 A HN 0.939 nan 8.150 nan 0.000 0.602 464 D N -0.945 119.466 120.400 0.018 0.000 2.621 464 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 464 D C 0.890 177.194 176.300 0.006 0.000 1.122 464 D CA -0.452 53.554 54.000 0.011 0.000 1.096 464 D CB 0.348 41.151 40.800 0.004 0.000 1.282 464 D HN 0.110 nan 8.370 nan 0.000 0.619 465 E N -0.255 119.947 120.200 0.004 0.000 2.472 465 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 465 E C 0.171 176.772 176.600 0.002 0.000 1.046 465 E CA 0.476 56.877 56.400 0.002 0.000 0.871 465 E CB 0.086 29.787 29.700 0.001 0.000 0.806 465 E HN 0.355 nan 8.360 nan 0.000 0.533 466 R N -0.267 120.234 120.500 0.002 0.000 2.523 466 R HA 0.453 4.793 4.340 -0.000 0.000 0.229 466 R C 0.317 176.620 176.300 0.005 0.000 1.265 466 R CA -1.044 55.058 56.100 0.003 0.000 1.081 466 R CB 0.316 30.618 30.300 0.003 0.000 1.540 466 R HN 0.078 nan 8.270 nan 0.000 0.560 467 I N 1.099 121.673 120.570 0.007 0.000 2.823 467 I HA 0.047 4.217 4.170 -0.000 0.000 0.290 467 I C -0.140 175.991 176.117 0.023 0.000 1.091 467 I CA -0.220 61.088 61.300 0.012 0.000 1.365 467 I CB 0.579 38.584 38.000 0.009 0.000 1.427 467 I HN 0.264 nan 8.210 nan 0.000 0.583 468 L N 6.722 127.963 121.223 0.030 0.000 2.483 468 L HA 0.205 4.545 4.340 -0.000 0.000 0.275 468 L C -0.321 176.596 176.870 0.078 0.000 1.220 468 L CA 0.403 55.268 54.840 0.042 0.000 0.833 468 L CB -0.065 42.014 42.059 0.034 0.000 1.102 468 L HN 0.910 nan 8.230 nan 0.000 0.490 469 K N 4.050 124.513 120.400 0.104 0.000 2.703 469 K HA 0.389 4.709 4.320 -0.000 0.000 0.285 469 K C -2.959 173.767 176.600 0.211 0.000 1.014 469 K CA -1.141 55.240 56.287 0.157 0.000 0.858 469 K CB 1.711 34.267 32.500 0.095 0.000 1.467 469 K HN 0.229 nan 8.250 nan 0.000 0.383 470 P HA 0.003 nan 4.420 nan 0.000 0.267 470 P C -1.045 176.395 177.300 0.234 0.000 1.209 470 P CA 0.028 63.331 63.100 0.337 0.000 0.763 470 P CB 0.183 32.042 31.700 0.264 0.000 0.816 471 H N 3.295 122.472 119.070 0.179 0.000 2.848 471 H HA 0.125 4.681 4.556 -0.000 0.000 0.341 471 H C 1.073 176.503 175.328 0.170 0.000 1.060 471 H CA 0.310 56.485 56.048 0.212 0.000 1.444 471 H CB 0.990 30.911 29.762 0.265 0.000 1.446 471 H HN 0.446 nan 8.280 nan 0.000 0.583 472 A N 4.715 127.689 122.820 0.255 0.000 2.132 472 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 472 A C 1.276 178.708 177.584 -0.252 0.000 1.154 472 A CA 0.151 52.141 52.037 -0.079 0.000 0.753 472 A CB -0.124 18.655 19.000 -0.369 0.000 0.826 472 A HN 0.609 nan 8.150 nan 0.000 0.469 473 F N -2.442 117.662 119.950 0.257 0.000 2.695 473 F HA 0.355 4.882 4.527 -0.000 0.000 0.303 473 F C -0.239 175.297 175.800 -0.440 0.000 1.091 473 F CA -0.256 57.672 58.000 -0.120 0.000 1.300 473 F CB 0.207 39.079 39.000 -0.213 0.000 1.071 473 F HN 0.073 nan 8.300 nan 0.000 0.578 474 Y N 0.382 120.743 120.300 0.101 0.000 2.477 474 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 474 Y C -0.328 175.566 175.900 -0.010 0.000 0.981 474 Y CA -1.441 56.617 58.100 -0.070 0.000 1.033 474 Y CB 1.604 39.904 38.460 -0.267 0.000 1.245 474 Y HN -0.198 nan 8.280 nan 0.000 0.455 475 Q N 1.647 121.536 119.800 0.148 0.000 2.421 475 Q HA 0.554 4.894 4.340 -0.000 0.000 0.280 475 Q C -0.685 175.377 176.000 0.102 0.000 1.085 475 Q CA -1.115 54.755 55.803 0.113 0.000 0.807 475 Q CB 3.008 31.797 28.738 0.084 0.000 1.405 475 Q HN 0.636 nan 8.270 nan 0.000 0.419 476 V N -1.135 118.838 119.914 0.098 0.000 3.237 476 V HA 0.302 4.422 4.120 -0.000 0.000 0.305 476 V C -0.001 176.183 176.094 0.149 0.000 1.096 476 V CA -0.178 62.175 62.300 0.089 0.000 1.130 476 V CB 0.839 32.705 31.823 0.071 0.000 1.048 476 V HN 0.769 nan 8.190 nan 0.000 0.484 477 H N 2.584 121.692 119.070 0.064 0.000 2.744 477 H HA 0.407 4.963 4.556 -0.000 0.000 0.339 477 H C -0.370 175.003 175.328 0.075 0.000 1.004 477 H CA -0.763 55.346 56.048 0.102 0.000 1.257 477 H CB 1.500 31.389 29.762 0.212 0.000 1.552 477 H HN 0.896 nan 8.280 nan 0.000 0.522 478 R N 5.838 126.167 120.500 -0.285 0.000 2.351 478 R HA 0.238 4.578 4.340 -0.000 0.000 0.318 478 R C -0.533 175.691 176.300 -0.127 0.000 1.055 478 R CA -0.165 55.837 56.100 -0.163 0.000 0.968 478 R CB 0.028 30.234 30.300 -0.158 0.000 0.974 478 R HN 0.494 nan 8.270 nan 0.000 0.439 479 I N 3.537 124.099 120.570 -0.014 0.000 2.359 479 I HA 0.189 4.359 4.170 -0.000 0.000 0.294 479 I C 0.339 176.444 176.117 -0.020 0.000 0.987 479 I CA -0.391 60.922 61.300 0.023 0.000 1.225 479 I CB 1.987 40.020 38.000 0.054 0.000 1.366 479 I HN 0.593 nan 8.210 nan 0.000 0.466 480 T N 3.822 118.366 114.554 -0.018 0.000 2.908 480 T HA 0.817 5.167 4.350 -0.000 0.000 0.290 480 T C -0.133 174.556 174.700 -0.019 0.000 1.034 480 T CA 0.425 62.505 62.100 -0.033 0.000 1.010 480 T CB 1.616 70.456 68.868 -0.047 0.000 1.068 480 T HN 1.065 nan 8.240 nan 0.000 0.481 481 G N 3.881 112.666 108.800 -0.025 0.000 2.447 481 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 481 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 481 G C 0.348 175.243 174.900 -0.008 0.000 1.261 481 G CA 0.312 45.404 45.100 -0.015 0.000 1.000 481 G HN 1.089 nan 8.290 nan 0.000 0.515 482 K N -1.028 119.372 120.400 -0.001 0.000 2.606 482 K HA -0.315 4.005 4.320 -0.000 0.000 0.209 482 K C 2.128 178.734 176.600 0.010 0.000 0.667 482 K CA 3.726 60.017 56.287 0.006 0.000 0.844 482 K CB -2.204 30.303 32.500 0.012 0.000 0.260 482 K HN 2.027 nan 8.250 nan 0.000 1.063 483 T N -1.055 113.512 114.554 0.022 0.000 3.003 483 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 483 T C 0.994 175.711 174.700 0.029 0.000 1.153 483 T CA 0.865 62.986 62.100 0.036 0.000 1.089 483 T CB -0.887 68.018 68.868 0.061 0.000 0.838 483 T HN 0.291 nan 8.240 nan 0.000 0.562 484 V N 3.858 123.775 119.914 0.005 0.000 2.359 484 V HA 0.105 4.225 4.120 -0.000 0.000 0.248 484 V C 2.029 178.106 176.094 -0.028 0.000 1.091 484 V CA 0.252 62.535 62.300 -0.027 0.000 1.103 484 V CB -1.039 30.765 31.823 -0.031 0.000 1.176 484 V HN 0.726 nan 8.190 nan 0.000 0.488 485 T N 2.191 116.728 114.554 -0.029 0.000 2.508 485 T HA -0.108 4.242 4.350 -0.000 0.000 0.249 485 T C 1.189 175.873 174.700 -0.027 0.000 1.173 485 T CA 0.990 63.079 62.100 -0.018 0.000 1.275 485 T CB -0.747 68.117 68.868 -0.006 0.000 0.883 485 T HN 0.736 nan 8.240 nan 0.000 0.394 486 T N 1.573 116.106 114.554 -0.035 0.000 2.923 486 T HA 0.256 4.606 4.350 -0.000 0.000 0.304 486 T C 0.357 175.044 174.700 -0.022 0.000 1.044 486 T CA 0.005 62.090 62.100 -0.025 0.000 1.141 486 T CB 0.002 68.851 68.868 -0.033 0.000 1.023 486 T HN 0.699 nan 8.240 nan 0.000 0.533 487 T N 1.521 116.075 114.554 -0.001 0.000 2.828 487 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 487 T C -0.077 174.628 174.700 0.008 0.000 1.019 487 T CA -0.218 61.873 62.100 -0.016 0.000 1.031 487 T CB 0.202 69.074 68.868 0.006 0.000 1.001 487 T HN 1.259 nan 8.240 nan 0.000 0.531 488 S N 1.422 117.075 115.700 -0.077 0.000 2.541 488 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 488 S C -1.980 172.515 174.600 -0.174 0.000 1.133 488 S CA -0.917 57.275 58.200 -0.013 0.000 0.876 488 S CB 1.001 64.190 63.200 -0.018 0.000 1.105 488 S HN 0.672 nan 8.310 nan 0.000 0.470 489 Y N 0.485 120.779 120.300 -0.009 0.000 2.391 489 Y HA 0.631 5.181 4.550 -0.000 0.000 0.341 489 Y C 0.209 176.103 175.900 -0.010 0.000 0.965 489 Y CA -0.736 57.358 58.100 -0.011 0.000 1.067 489 Y CB 1.757 40.212 38.460 -0.008 0.000 1.199 489 Y HN 0.915 nan 8.280 nan 0.000 0.450 490 E N 3.756 124.013 120.200 0.095 0.000 2.222 490 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 490 E C -1.378 175.254 176.600 0.054 0.000 0.982 490 E CA -0.869 55.561 56.400 0.051 0.000 0.842 490 E CB 1.246 30.943 29.700 -0.005 0.000 1.144 490 E HN 0.691 nan 8.360 nan 0.000 0.397 491 K N 2.623 123.044 120.400 0.034 0.000 2.610 491 K HA 0.315 4.635 4.320 -0.000 0.000 0.267 491 K C -1.372 175.230 176.600 0.004 0.000 0.943 491 K CA -0.694 55.605 56.287 0.020 0.000 0.862 491 K CB 0.543 33.056 32.500 0.021 0.000 1.376 491 K HN 0.378 nan 8.250 nan 0.000 0.412 492 I N 1.870 122.438 120.570 -0.004 0.000 2.499 492 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 492 I C -0.595 175.504 176.117 -0.029 0.000 0.992 492 I CA -1.255 60.037 61.300 -0.013 0.000 1.297 492 I CB 1.841 39.835 38.000 -0.010 0.000 1.410 492 I HN 0.345 nan 8.210 nan 0.000 0.507 493 V N 4.569 124.458 119.914 -0.042 0.000 2.577 493 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 493 V C 0.534 176.596 176.094 -0.054 0.000 1.052 493 V CA -0.141 62.124 62.300 -0.059 0.000 0.891 493 V CB 0.613 32.379 31.823 -0.096 0.000 1.017 493 V HN 1.155 nan 8.190 nan 0.000 0.436 494 G N 5.578 114.352 108.800 -0.042 0.000 2.596 494 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.304 494 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.304 494 G C 0.318 175.200 174.900 -0.030 0.000 1.189 494 G CA 1.048 46.128 45.100 -0.034 0.000 0.986 494 G HN 0.835 nan 8.290 nan 0.000 0.548 495 N N 0.586 119.269 118.700 -0.029 0.000 2.235 495 N HA 0.380 5.120 4.740 -0.000 0.000 0.231 495 N C -0.327 175.175 175.510 -0.014 0.000 1.177 495 N CA 0.567 53.601 53.050 -0.026 0.000 0.874 495 N CB 1.262 39.726 38.487 -0.039 0.000 1.097 495 N HN 0.466 nan 8.380 nan 0.000 0.518 496 T N 0.694 115.240 114.554 -0.015 0.000 2.756 496 T HA 0.189 4.539 4.350 -0.000 0.000 0.290 496 T C -0.129 174.572 174.700 0.002 0.000 0.985 496 T CA -0.568 61.535 62.100 0.006 0.000 0.955 496 T CB 1.212 70.070 68.868 -0.016 0.000 0.930 496 T HN 0.004 nan 8.240 nan 0.000 0.451 497 K N 3.813 124.233 120.400 0.033 0.000 2.349 497 K HA 0.396 4.716 4.320 -0.000 0.000 0.288 497 K C -0.805 175.825 176.600 0.050 0.000 1.058 497 K CA -0.365 55.941 56.287 0.032 0.000 0.953 497 K CB 0.352 32.876 32.500 0.040 0.000 0.997 497 K HN 0.312 nan 8.250 nan 0.000 0.477 498 V N 5.959 125.889 119.914 0.027 0.000 2.459 498 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 498 V C -0.379 175.752 176.094 0.061 0.000 1.029 498 V CA -1.043 61.284 62.300 0.046 0.000 0.874 498 V CB 1.337 33.150 31.823 -0.018 0.000 0.985 498 V HN 0.665 nan 8.190 nan 0.000 0.438 499 L N 3.909 125.186 121.223 0.091 0.000 2.325 499 L HA 0.588 4.928 4.340 -0.000 0.000 0.279 499 L C -0.060 176.877 176.870 0.112 0.000 1.054 499 L CA 0.255 55.150 54.840 0.091 0.000 0.804 499 L CB 1.468 43.579 42.059 0.086 0.000 1.200 499 L HN 0.823 nan 8.230 nan 0.000 0.436 500 E N 4.890 125.168 120.200 0.131 0.000 2.255 500 E HA 0.428 4.778 4.350 -0.000 0.000 0.256 500 E C -1.163 175.542 176.600 0.174 0.000 0.887 500 E CA -0.529 55.945 56.400 0.123 0.000 0.782 500 E CB 1.041 30.785 29.700 0.073 0.000 1.214 500 E HN 0.601 nan 8.360 nan 0.000 0.417 501 I N 1.078 121.721 120.570 0.122 0.000 2.793 501 I HA 0.734 4.904 4.170 -0.000 0.000 0.313 501 I C -2.477 173.673 176.117 0.055 0.000 0.998 501 I CA -2.765 58.606 61.300 0.118 0.000 1.140 501 I CB 1.886 39.928 38.000 0.070 0.000 1.327 501 I HN 0.265 nan 8.210 nan 0.000 0.491 502 P HA 0.331 nan 4.420 nan 0.000 0.290 502 P C -1.217 176.066 177.300 -0.030 0.000 1.276 502 P CA -0.336 62.764 63.100 -0.000 0.000 0.808 502 P CB 1.887 33.606 31.700 0.033 0.000 0.966 503 L N 3.444 124.628 121.223 -0.065 0.000 2.313 503 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 503 L C 0.528 177.348 176.870 -0.084 0.000 1.028 503 L CA -0.257 54.528 54.840 -0.092 0.000 0.871 503 L CB 0.725 42.696 42.059 -0.146 0.000 1.242 503 L HN 0.313 nan 8.230 nan 0.000 0.434 504 E N 4.073 124.245 120.200 -0.047 0.000 2.214 504 E HA 0.256 4.606 4.350 -0.000 0.000 0.274 504 E C -1.801 174.799 176.600 0.001 0.000 0.977 504 E CA -1.818 54.572 56.400 -0.018 0.000 0.827 504 E CB 1.912 31.610 29.700 -0.003 0.000 1.130 504 E HN 0.274 nan 8.360 nan 0.000 0.394 505 P HA -0.243 nan 4.420 nan 0.000 0.216 505 P C 0.996 178.316 177.300 0.034 0.000 1.153 505 P CA 1.594 64.735 63.100 0.070 0.000 0.848 505 P CB 0.109 31.870 31.700 0.102 0.000 0.787 506 K N -0.618 119.796 120.400 0.023 0.000 2.286 506 K HA -0.163 4.156 4.320 -0.000 0.000 0.203 506 K C 0.765 177.367 176.600 0.003 0.000 1.045 506 K CA 1.923 58.218 56.287 0.012 0.000 0.935 506 K CB -0.869 31.637 32.500 0.010 0.000 0.737 506 K HN 0.147 nan 8.250 nan 0.000 0.460 507 N N 0.464 119.163 118.700 -0.002 0.000 2.187 507 N HA 0.111 4.851 4.740 -0.000 0.000 0.212 507 N C -1.070 174.425 175.510 -0.026 0.000 1.152 507 N CA -0.066 52.975 53.050 -0.015 0.000 0.872 507 N CB 0.624 39.099 38.487 -0.020 0.000 1.025 507 N HN 0.310 nan 8.380 nan 0.000 0.514 508 N N 0.497 119.188 118.700 -0.014 0.000 2.861 508 N HA -0.149 4.591 4.740 -0.000 0.000 0.247 508 N C -0.775 174.710 175.510 -0.042 0.000 1.117 508 N CA 0.091 53.127 53.050 -0.022 0.000 0.703 508 N CB -0.560 37.895 38.487 -0.054 0.000 1.052 508 N HN -0.007 nan 8.380 nan 0.000 0.555 509 M N -1.782 117.799 119.600 -0.032 0.000 2.333 509 M HA -0.223 4.257 4.480 -0.000 0.000 0.199 509 M C 0.326 176.569 176.300 -0.094 0.000 0.376 509 M CA 1.525 56.777 55.300 -0.080 0.000 0.440 509 M CB -2.072 30.475 32.600 -0.089 0.000 1.506 509 M HN 0.502 nan 8.290 nan 0.000 0.889 510 R N -0.324 120.126 120.500 -0.085 0.000 2.778 510 R HA 0.859 5.199 4.340 -0.000 0.000 0.277 510 R C -0.816 175.435 176.300 -0.082 0.000 0.977 510 R CA 0.189 56.235 56.100 -0.091 0.000 0.950 510 R CB 1.962 32.208 30.300 -0.090 0.000 1.165 510 R HN 0.308 nan 8.270 nan 0.000 0.474 511 A N 1.529 124.292 122.820 -0.096 0.000 2.594 511 A HA 0.493 4.813 4.320 -0.000 0.000 0.295 511 A C -1.328 176.200 177.584 -0.093 0.000 1.071 511 A CA -0.560 51.423 52.037 -0.088 0.000 0.685 511 A CB 2.211 21.152 19.000 -0.098 0.000 1.285 511 A HN 0.574 nan 8.150 nan 0.000 0.405 512 T N 2.669 117.185 114.554 -0.063 0.000 2.770 512 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 512 T C -0.060 174.599 174.700 -0.069 0.000 0.988 512 T CA -0.244 61.831 62.100 -0.043 0.000 0.957 512 T CB 0.190 69.060 68.868 0.004 0.000 0.930 512 T HN 0.412 nan 8.240 nan 0.000 0.443 513 I N 5.408 125.941 120.570 -0.061 0.000 2.421 513 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 513 I C 0.605 176.594 176.117 -0.214 0.000 1.089 513 I CA -0.013 61.251 61.300 -0.061 0.000 1.354 513 I CB 0.170 38.196 38.000 0.044 0.000 1.413 513 I HN 0.757 nan 8.210 nan 0.000 0.513 514 D N 3.524 123.743 120.400 -0.302 0.000 2.640 514 D HA 0.014 4.654 4.640 -0.000 0.000 0.282 514 D C 0.586 176.729 176.300 -0.262 0.000 1.558 514 D CA -0.216 53.426 54.000 -0.596 0.000 0.820 514 D CB -0.653 39.525 40.800 -1.037 0.000 1.243 514 D HN 0.500 nan 8.370 nan 0.000 0.456 515 C N -0.846 118.380 119.300 -0.123 0.000 3.386 515 C HA 0.905 5.365 4.460 -0.000 0.000 0.279 515 C C 0.575 175.563 174.990 -0.004 0.000 1.508 515 C CA -0.331 58.656 59.018 -0.052 0.000 1.801 515 C CB -0.653 27.060 27.740 -0.045 0.000 2.798 515 C HN 0.416 nan 8.230 nan 0.000 0.605 516 A N 0.920 123.741 122.820 0.002 0.000 2.291 516 A HA 0.825 5.145 4.320 -0.000 0.000 0.311 516 A C 0.237 177.850 177.584 0.049 0.000 1.224 516 A CA 0.476 52.536 52.037 0.038 0.000 0.821 516 A CB 0.361 19.387 19.000 0.042 0.000 1.172 516 A HN 0.892 nan 8.150 nan 0.000 0.494 517 G N 0.602 109.486 108.800 0.139 0.000 2.685 517 G HA2 0.642 4.602 3.960 -0.000 0.000 0.298 517 G HA3 0.642 4.602 3.960 -0.000 0.000 0.298 517 G C -0.843 174.159 174.900 0.170 0.000 1.277 517 G CA -0.715 44.499 45.100 0.190 0.000 0.986 517 G HN 0.665 nan 8.290 nan 0.000 0.487 518 I N 1.077 121.747 120.570 0.168 0.000 2.437 518 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 518 I C -0.420 175.607 176.117 -0.149 0.000 1.028 518 I CA -0.408 60.920 61.300 0.046 0.000 1.142 518 I CB 1.638 39.646 38.000 0.013 0.000 1.266 518 I HN 0.231 nan 8.210 nan 0.000 0.461 519 L N 6.258 127.369 121.223 -0.186 0.000 2.305 519 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 519 L C 0.063 176.800 176.870 -0.221 0.000 1.085 519 L CA -0.416 54.147 54.840 -0.461 0.000 0.813 519 L CB 0.781 42.749 42.059 -0.150 0.000 1.157 519 L HN 0.454 nan 8.230 nan 0.000 0.436 520 K N 5.583 125.744 120.400 -0.397 0.000 2.253 520 K HA 0.453 4.773 4.320 -0.000 0.000 0.277 520 K C -1.035 175.274 176.600 -0.484 0.000 1.053 520 K CA -0.242 55.738 56.287 -0.511 0.000 0.892 520 K CB 0.598 32.648 32.500 -0.750 0.000 1.102 520 K HN 0.658 nan 8.250 nan 0.000 0.469 521 L N 3.872 124.896 121.223 -0.332 0.000 2.466 521 L HA 0.398 4.738 4.340 -0.000 0.000 0.257 521 L C 0.720 177.539 176.870 -0.085 0.000 1.189 521 L CA -0.657 54.091 54.840 -0.154 0.000 0.813 521 L CB 0.672 42.663 42.059 -0.114 0.000 1.118 521 L HN 0.521 nan 8.230 nan 0.000 0.471 522 R N 1.512 122.033 120.500 0.035 0.000 2.234 522 R HA 0.123 4.463 4.340 -0.000 0.000 0.324 522 R C 0.627 177.012 176.300 0.142 0.000 1.054 522 R CA -0.642 55.534 56.100 0.127 0.000 0.912 522 R CB 0.604 30.989 30.300 0.142 0.000 1.030 522 R HN 0.530 nan 8.270 nan 0.000 0.455 523 N N 2.491 121.309 118.700 0.196 0.000 2.132 523 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 523 N C 1.560 177.169 175.510 0.166 0.000 1.015 523 N CA 1.897 55.098 53.050 0.252 0.000 0.864 523 N CB -0.207 38.366 38.487 0.144 0.000 1.006 523 N HN 0.674 nan 8.380 nan 0.000 0.430 524 A N 1.209 124.094 122.820 0.109 0.000 1.902 524 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 524 A C 1.846 179.463 177.584 0.054 0.000 1.181 524 A CA 1.586 53.666 52.037 0.071 0.000 0.623 524 A CB -0.294 18.739 19.000 0.055 0.000 0.818 524 A HN 0.162 nan 8.150 nan 0.000 0.443 525 D N -0.092 120.338 120.400 0.048 0.000 2.085 525 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 525 D C 1.842 178.135 176.300 -0.012 0.000 0.981 525 D CA 1.161 55.172 54.000 0.017 0.000 0.834 525 D CB -0.477 40.330 40.800 0.013 0.000 0.992 525 D HN 0.321 nan 8.370 nan 0.000 0.457 526 I N 1.802 122.347 120.570 -0.042 0.000 2.091 526 I HA -0.255 3.915 4.170 -0.000 0.000 0.239 526 I C 2.265 178.331 176.117 -0.086 0.000 1.061 526 I CA 1.336 62.548 61.300 -0.146 0.000 1.317 526 I CB -0.587 37.158 38.000 -0.425 0.000 1.031 526 I HN 0.032 nan 8.210 nan 0.000 0.401 527 E N 0.102 120.312 120.200 0.016 0.000 2.171 527 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 527 E C 2.261 178.873 176.600 0.020 0.000 0.997 527 E CA 1.348 57.779 56.400 0.052 0.000 0.810 527 E CB -0.432 29.335 29.700 0.111 0.000 0.738 527 E HN 0.576 nan 8.360 nan 0.000 0.467 528 L N 0.958 122.188 121.223 0.011 0.000 2.275 528 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 528 L C 1.334 178.200 176.870 -0.007 0.000 1.119 528 L CA 0.499 55.342 54.840 0.005 0.000 0.790 528 L CB -0.016 42.047 42.059 0.007 0.000 0.919 528 L HN -0.098 nan 8.230 nan 0.000 0.443 529 R N 2.276 122.763 120.500 -0.023 0.000 2.458 529 R HA -0.010 4.330 4.340 -0.000 0.000 0.303 529 R C -0.363 175.924 176.300 -0.022 0.000 1.013 529 R CA -0.086 55.996 56.100 -0.030 0.000 1.026 529 R CB 0.371 30.638 30.300 -0.056 0.000 0.948 529 R HN 0.277 nan 8.270 nan 0.000 0.417 530 K N 3.868 124.259 120.400 -0.015 0.000 2.062 530 K HA 0.040 4.360 4.320 -0.000 0.000 0.251 530 K C 0.536 177.129 176.600 -0.013 0.000 1.113 530 K CA 0.535 56.816 56.287 -0.010 0.000 1.096 530 K CB 0.546 33.041 32.500 -0.007 0.000 1.099 530 K HN 0.956 nan 8.250 nan 0.000 0.350 531 G N 1.705 110.498 108.800 -0.012 0.000 3.620 531 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.112 531 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.112 531 G C -0.701 174.191 174.900 -0.013 0.000 2.274 531 G CA -0.728 44.364 45.100 -0.013 0.000 1.052 531 G HN 0.402 nan 8.290 nan 0.000 0.298 532 E N 2.498 122.681 120.200 -0.028 0.000 2.729 532 E HA 0.140 4.490 4.350 -0.000 0.000 0.246 532 E C 1.480 178.083 176.600 0.005 0.000 0.984 532 E CA 0.985 57.368 56.400 -0.029 0.000 0.951 532 E CB 1.000 30.648 29.700 -0.088 0.000 0.914 532 E HN 0.596 nan 8.360 nan 0.000 0.509 533 T N -0.223 114.344 114.554 0.021 0.000 3.086 533 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 533 T C 0.267 175.004 174.700 0.062 0.000 1.074 533 T CA -0.329 61.792 62.100 0.034 0.000 0.988 533 T CB 0.229 69.111 68.868 0.023 0.000 0.988 533 T HN 0.141 nan 8.240 nan 0.000 0.530 534 D N 1.141 121.596 120.400 0.092 0.000 2.371 534 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 534 D C -0.026 176.410 176.300 0.227 0.000 1.218 534 D CA -0.148 53.941 54.000 0.149 0.000 0.945 534 D CB 0.673 41.597 40.800 0.206 0.000 1.137 534 D HN 0.339 nan 8.370 nan 0.000 0.464 535 I N -0.529 120.132 120.570 0.152 0.000 2.693 535 I HA 0.395 4.565 4.170 -0.000 0.000 0.303 535 I C 1.286 177.271 176.117 -0.221 0.000 1.025 535 I CA -0.747 60.593 61.300 0.068 0.000 1.086 535 I CB 2.179 40.182 38.000 0.005 0.000 1.268 535 I HN 0.479 nan 8.210 nan 0.000 0.440 536 G N 1.709 110.309 108.800 -0.333 0.000 2.576 536 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.210 536 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.210 536 G C 1.479 176.177 174.900 -0.338 0.000 1.143 536 G CA 0.131 44.776 45.100 -0.757 0.000 0.819 536 G HN 0.606 nan 8.290 nan 0.000 0.534 537 R N 0.814 121.219 120.500 -0.159 0.000 2.335 537 R HA -0.255 4.085 4.340 -0.000 0.000 0.224 537 R C 1.308 177.563 176.300 -0.074 0.000 1.071 537 R CA 2.260 58.310 56.100 -0.083 0.000 0.786 537 R CB -0.279 29.990 30.300 -0.051 0.000 0.969 537 R HN 0.287 nan 8.270 nan 0.000 0.375 538 K N -0.815 119.538 120.400 -0.078 0.000 2.520 538 K HA 0.168 4.488 4.320 -0.000 0.000 0.206 538 K C -0.266 176.317 176.600 -0.029 0.000 1.122 538 K CA -0.181 56.081 56.287 -0.041 0.000 1.045 538 K CB 0.445 32.932 32.500 -0.023 0.000 0.932 538 K HN 0.137 nan 8.250 nan 0.000 0.571 539 N N 2.651 121.307 118.700 -0.074 0.000 2.671 539 N HA -0.023 4.717 4.740 -0.000 0.000 0.274 539 N C 0.036 175.637 175.510 0.151 0.000 1.188 539 N CA 0.450 53.503 53.050 0.006 0.000 1.065 539 N CB 0.160 38.583 38.487 -0.107 0.000 1.415 539 N HN 0.117 nan 8.380 nan 0.000 0.511 540 T N -0.736 113.906 114.554 0.147 0.000 3.252 540 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 540 T C 0.447 175.175 174.700 0.046 0.000 1.013 540 T CA -0.470 61.738 62.100 0.180 0.000 0.914 540 T CB 0.159 69.103 68.868 0.126 0.000 1.131 540 T HN 0.183 nan 8.240 nan 0.000 0.529 541 R N 1.072 121.614 120.500 0.070 0.000 2.532 541 R HA 0.785 5.125 4.340 -0.000 0.000 0.295 541 R C -0.340 175.946 176.300 -0.024 0.000 0.968 541 R CA -0.800 55.295 56.100 -0.007 0.000 0.916 541 R CB 2.226 32.544 30.300 0.030 0.000 1.124 541 R HN 0.305 nan 8.270 nan 0.000 0.463 542 V N -1.163 118.667 119.914 -0.141 0.000 3.156 542 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 542 V C -0.813 175.205 176.094 -0.125 0.000 1.234 542 V CA -1.144 61.068 62.300 -0.146 0.000 1.065 542 V CB 2.492 34.061 31.823 -0.424 0.000 1.088 542 V HN 0.710 nan 8.190 nan 0.000 0.451 543 R N 0.144 120.555 120.500 -0.148 0.000 2.668 543 R HA 0.607 4.947 4.340 -0.000 0.000 0.272 543 R C -1.681 174.434 176.300 -0.308 0.000 1.019 543 R CA -0.800 55.189 56.100 -0.185 0.000 0.894 543 R CB 2.416 32.629 30.300 -0.145 0.000 1.228 543 R HN 0.765 nan 8.270 nan 0.000 0.460 544 L N 3.414 124.427 121.223 -0.350 0.000 2.268 544 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 544 L C -0.430 175.950 176.870 -0.816 0.000 1.064 544 L CA -0.638 53.852 54.840 -0.584 0.000 0.824 544 L CB 1.272 43.029 42.059 -0.504 0.000 1.202 544 L HN 0.263 nan 8.230 nan 0.000 0.433 545 V N 4.032 123.365 119.914 -0.969 0.000 2.509 545 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 545 V C -0.273 175.324 176.094 -0.828 0.000 1.047 545 V CA -0.316 61.443 62.300 -0.902 0.000 0.952 545 V CB 1.304 32.280 31.823 -1.413 0.000 0.988 545 V HN 0.324 nan 8.190 nan 0.000 0.469 546 F N 3.832 123.719 119.950 -0.104 0.000 2.540 546 F HA 0.839 5.366 4.527 0.000 0.000 0.317 546 F C 0.183 175.997 175.800 0.023 0.000 1.104 546 F CA -0.815 57.178 58.000 -0.011 0.000 0.913 546 F CB 2.048 41.028 39.000 -0.033 0.000 1.170 546 F HN 0.567 nan 8.300 nan 0.000 0.450 547 R N 0.866 121.494 120.500 0.215 0.000 2.707 547 R HA 0.942 5.282 4.340 -0.000 0.000 0.272 547 R C -2.487 173.763 176.300 -0.083 0.000 1.011 547 R CA -1.049 55.082 56.100 0.052 0.000 0.893 547 R CB 2.306 32.631 30.300 0.041 0.000 1.233 547 R HN 0.533 nan 8.270 nan 0.000 0.464 548 V N 1.591 121.382 119.914 -0.205 0.000 2.851 548 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 548 V C -1.482 174.417 176.094 -0.325 0.000 1.129 548 V CA -0.680 61.465 62.300 -0.258 0.000 0.932 548 V CB 2.327 34.049 31.823 -0.167 0.000 1.024 548 V HN 0.899 nan 8.190 nan 0.000 0.426 549 H N 6.756 125.784 119.070 -0.069 0.000 2.641 549 H HA 0.476 5.032 4.556 -0.000 0.000 0.295 549 H C -0.219 175.055 175.328 -0.090 0.000 1.070 549 H CA -0.130 55.876 56.048 -0.070 0.000 1.257 549 H CB 0.997 30.720 29.762 -0.065 0.000 1.393 549 H HN 0.507 nan 8.280 nan 0.000 0.464 550 I N 6.468 127.037 120.570 -0.001 0.000 2.342 550 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 550 I C -2.046 174.100 176.117 0.048 0.000 1.010 550 I CA -1.785 59.491 61.300 -0.039 0.000 1.308 550 I CB 1.591 39.479 38.000 -0.186 0.000 1.400 550 I HN 0.255 nan 8.210 nan 0.000 0.488 551 P HA 0.322 nan 4.420 nan 0.000 0.298 551 P C -0.841 176.519 177.300 0.101 0.000 1.365 551 P CA -0.480 62.662 63.100 0.069 0.000 0.835 551 P CB 0.985 32.711 31.700 0.044 0.000 0.948 552 E N 0.994 121.259 120.200 0.107 0.000 2.314 552 E HA 0.128 4.478 4.350 -0.000 0.000 0.262 552 E C 1.310 177.952 176.600 0.069 0.000 1.093 552 E CA -0.309 56.159 56.400 0.114 0.000 0.908 552 E CB 0.803 30.582 29.700 0.133 0.000 1.091 552 E HN 0.396 nan 8.360 nan 0.000 0.425 553 S N -0.045 115.688 115.700 0.055 0.000 2.402 553 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 553 S C 1.757 176.374 174.600 0.028 0.000 1.021 553 S CA 1.082 59.303 58.200 0.033 0.000 0.974 553 S CB -0.305 62.908 63.200 0.022 0.000 0.800 553 S HN 0.490 nan 8.310 nan 0.000 0.484 554 S N 0.863 116.583 115.700 0.034 0.000 2.641 554 S HA 0.308 4.778 4.470 -0.000 0.000 0.239 554 S C 1.744 176.360 174.600 0.027 0.000 0.972 554 S CA 0.620 58.837 58.200 0.028 0.000 0.954 554 S CB -1.112 62.107 63.200 0.032 0.000 0.767 554 S HN 1.354 nan 8.310 nan 0.000 0.539 555 G N 1.537 110.354 108.800 0.028 0.000 2.304 555 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.252 555 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.252 555 G C 0.232 175.147 174.900 0.025 0.000 1.014 555 G CA 0.216 45.328 45.100 0.021 0.000 0.619 555 G HN 0.800 nan 8.290 nan 0.000 0.525 556 R N 0.681 121.204 120.500 0.038 0.000 2.543 556 R HA 0.528 4.868 4.340 -0.000 0.000 0.277 556 R C -0.182 176.153 176.300 0.058 0.000 1.074 556 R CA -0.239 55.889 56.100 0.047 0.000 1.076 556 R CB 0.071 30.407 30.300 0.060 0.000 0.993 556 R HN 0.286 nan 8.270 nan 0.000 0.459 557 I N 5.391 125.990 120.570 0.049 0.000 2.405 557 I HA 0.169 4.339 4.170 -0.000 0.000 0.280 557 I C -0.303 175.864 176.117 0.083 0.000 1.027 557 I CA -0.914 60.418 61.300 0.053 0.000 1.161 557 I CB 1.725 39.726 38.000 0.002 0.000 1.300 557 I HN 0.373 nan 8.210 nan 0.000 0.463 558 V N 4.700 124.684 119.914 0.117 0.000 2.811 558 V HA 0.204 4.324 4.120 -0.000 0.000 0.302 558 V C 0.515 176.680 176.094 0.118 0.000 1.063 558 V CA 0.050 62.433 62.300 0.139 0.000 1.088 558 V CB 1.420 33.373 31.823 0.218 0.000 0.982 558 V HN 0.728 nan 8.190 nan 0.000 0.485 559 S N 4.622 120.398 115.700 0.127 0.000 2.756 559 S HA 0.608 5.077 4.470 -0.000 0.000 0.303 559 S C -0.721 173.922 174.600 0.072 0.000 1.135 559 S CA -0.471 57.798 58.200 0.114 0.000 1.066 559 S CB 0.835 64.149 63.200 0.189 0.000 1.008 559 S HN 0.493 nan 8.310 nan 0.000 0.482 560 L N 3.352 124.579 121.223 0.006 0.000 2.307 560 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 560 L C -0.069 176.808 176.870 0.011 0.000 1.023 560 L CA -0.430 54.422 54.840 0.019 0.000 0.810 560 L CB 1.768 43.828 42.059 0.001 0.000 1.231 560 L HN 0.578 nan 8.230 nan 0.000 0.423 561 Q N 1.835 121.666 119.800 0.052 0.000 2.423 561 Q HA 0.623 4.963 4.340 -0.000 0.000 0.278 561 Q C -1.465 174.582 176.000 0.078 0.000 1.097 561 Q CA -0.455 55.394 55.803 0.076 0.000 0.809 561 Q CB 2.897 31.701 28.738 0.110 0.000 1.391 561 Q HN 0.544 nan 8.270 nan 0.000 0.428 562 T N 1.045 115.657 114.554 0.096 0.000 3.193 562 T HA 0.683 5.033 4.350 -0.000 0.000 0.332 562 T C -1.978 172.766 174.700 0.073 0.000 1.208 562 T CA -0.197 61.955 62.100 0.088 0.000 1.080 562 T CB 1.347 70.275 68.868 0.099 0.000 1.180 562 T HN 0.682 nan 8.240 nan 0.000 0.469 563 A N 2.982 125.807 122.820 0.010 0.000 2.318 563 A HA 0.801 5.121 4.320 -0.000 0.000 0.324 563 A C 0.711 178.284 177.584 -0.017 0.000 1.170 563 A CA -0.442 51.551 52.037 -0.073 0.000 0.810 563 A CB 0.874 19.803 19.000 -0.120 0.000 1.198 563 A HN 1.088 nan 8.150 nan 0.000 0.484 564 S N 3.037 118.721 115.700 -0.026 0.000 2.650 564 S HA 0.111 4.581 4.470 -0.000 0.000 0.251 564 S C 0.426 175.017 174.600 -0.015 0.000 1.325 564 S CA -0.277 57.935 58.200 0.020 0.000 0.967 564 S CB -0.103 63.110 63.200 0.021 0.000 1.000 564 S HN 0.730 nan 8.310 nan 0.000 0.584 565 N N 1.577 120.274 118.700 -0.005 0.000 2.405 565 N HA 0.463 5.203 4.740 -0.000 0.000 0.269 565 N C -2.777 172.716 175.510 -0.027 0.000 1.249 565 N CA -1.571 51.473 53.050 -0.010 0.000 0.974 565 N CB -0.753 37.734 38.487 0.001 0.000 1.204 565 N HN 0.404 nan 8.380 nan 0.000 0.565 566 P HA 0.266 nan 4.420 nan 0.000 0.271 566 P C -0.560 176.724 177.300 -0.028 0.000 1.216 566 P CA 0.304 63.387 63.100 -0.028 0.000 0.776 566 P CB 0.570 32.263 31.700 -0.012 0.000 0.881 567 I N 1.636 122.175 120.570 -0.051 0.000 2.447 567 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 567 I C 0.282 176.371 176.117 -0.047 0.000 1.023 567 I CA -1.004 60.268 61.300 -0.047 0.000 1.083 567 I CB 1.902 39.847 38.000 -0.092 0.000 1.245 567 I HN 0.223 nan 8.210 nan 0.000 0.434 568 E N 4.701 124.917 120.200 0.026 0.000 2.316 568 E HA 0.183 4.533 4.350 -0.000 0.000 0.275 568 E C -0.464 176.187 176.600 0.085 0.000 1.029 568 E CA -0.095 56.341 56.400 0.060 0.000 0.871 568 E CB 1.022 30.790 29.700 0.114 0.000 1.022 568 E HN 0.650 nan 8.360 nan 0.000 0.418 569 C N 3.831 123.131 119.300 -0.001 0.000 2.881 569 C HA 0.308 4.768 4.460 -0.000 0.000 0.290 569 C C -0.096 174.955 174.990 0.100 0.000 1.362 569 C CA 0.016 59.016 59.018 -0.031 0.000 1.757 569 C CB -1.494 26.054 27.740 -0.320 0.000 2.265 569 C HN 0.617 nan 8.230 nan 0.000 0.600 570 S N 0.489 116.279 115.700 0.150 0.000 2.640 570 S HA 0.360 4.830 4.470 -0.000 0.000 0.320 570 S C -0.633 174.029 174.600 0.102 0.000 1.097 570 S CA -0.303 57.973 58.200 0.127 0.000 1.092 570 S CB 0.737 63.986 63.200 0.080 0.000 0.988 570 S HN 0.582 nan 8.310 nan 0.000 0.470 571 Q N 2.555 122.437 119.800 0.136 0.000 2.492 571 Q HA -0.126 4.214 4.340 -0.000 0.000 0.366 571 Q C 0.223 176.163 176.000 -0.101 0.000 1.172 571 Q CA 0.580 56.413 55.803 0.050 0.000 1.089 571 Q CB 0.451 29.221 28.738 0.053 0.000 1.174 571 Q HN 0.698 nan 8.270 nan 0.000 0.421 572 R N 1.307 121.667 120.500 -0.233 0.000 3.313 572 R HA 0.108 4.448 4.340 -0.000 0.000 0.183 572 R C -0.098 176.120 176.300 -0.137 0.000 0.873 572 R CA 0.672 56.645 56.100 -0.212 0.000 1.253 572 R CB 0.129 30.281 30.300 -0.247 0.000 0.675 572 R HN 0.773 nan 8.270 nan 0.000 0.479 573 S N -0.005 115.609 115.700 -0.142 0.000 2.429 573 S HA 0.664 5.134 4.470 -0.000 0.000 0.302 573 S C -0.107 174.385 174.600 -0.180 0.000 1.115 573 S CA -0.870 57.258 58.200 -0.120 0.000 1.095 573 S CB 1.642 64.789 63.200 -0.089 0.000 0.987 573 S HN 0.699 nan 8.310 nan 0.000 0.474 574 A N 3.321 126.050 122.820 -0.151 0.000 2.567 574 A HA 0.108 4.428 4.320 -0.000 0.000 0.236 574 A C 0.574 178.030 177.584 -0.214 0.000 1.088 574 A CA 0.119 52.042 52.037 -0.189 0.000 0.776 574 A CB -0.383 18.578 19.000 -0.064 0.000 1.033 574 A HN 0.895 nan 8.150 nan 0.000 0.513 575 H N 0.883 119.954 119.070 0.001 0.000 2.815 575 H HA 0.119 4.675 4.556 -0.000 0.000 0.350 575 H C 0.066 175.399 175.328 0.009 0.000 1.080 575 H CA 0.273 56.326 56.048 0.008 0.000 1.433 575 H CB 0.513 30.283 29.762 0.014 0.000 1.432 575 H HN 0.589 nan 8.280 nan 0.000 0.592 576 E N 1.798 122.080 120.200 0.137 0.000 2.266 576 E HA 0.060 4.410 4.350 -0.000 0.000 0.277 576 E C -0.100 176.557 176.600 0.095 0.000 1.018 576 E CA -1.141 55.308 56.400 0.082 0.000 0.840 576 E CB 2.033 31.768 29.700 0.059 0.000 1.082 576 E HN 0.252 nan 8.360 nan 0.000 0.395 577 L N 6.113 127.373 121.223 0.062 0.000 2.530 577 L HA 0.095 4.435 4.340 -0.000 0.000 0.273 577 L C -2.110 174.808 176.870 0.080 0.000 1.141 577 L CA -1.062 53.810 54.840 0.054 0.000 0.905 577 L CB -0.056 42.018 42.059 0.025 0.000 1.202 577 L HN 0.213 nan 8.230 nan 0.000 0.473 578 P HA 0.051 nan 4.420 nan 0.000 0.268 578 P C -1.092 176.329 177.300 0.202 0.000 1.208 578 P CA 0.055 63.295 63.100 0.232 0.000 0.777 578 P CB 0.602 32.443 31.700 0.234 0.000 0.875 579 M N 1.610 121.364 119.600 0.257 0.000 2.165 579 M HA 0.271 4.751 4.480 -0.000 0.000 0.283 579 M C -0.968 175.446 176.300 0.190 0.000 0.978 579 M CA -0.899 54.480 55.300 0.132 0.000 0.948 579 M CB 2.494 35.098 32.600 0.006 0.000 1.599 579 M HN -0.040 nan 8.290 nan 0.000 0.450 580 V N 3.416 123.449 119.914 0.198 0.000 2.370 580 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 580 V C 0.522 176.662 176.094 0.077 0.000 1.029 580 V CA -0.133 62.302 62.300 0.226 0.000 0.870 580 V CB 1.329 33.256 31.823 0.174 0.000 0.984 580 V HN 0.895 nan 8.190 nan 0.000 0.451 581 E N 3.876 124.111 120.200 0.058 0.000 2.447 581 E HA 0.281 4.631 4.350 -0.000 0.000 0.204 581 E C 0.651 177.269 176.600 0.031 0.000 0.977 581 E CA -0.043 56.368 56.400 0.019 0.000 0.950 581 E CB 1.202 30.895 29.700 -0.010 0.000 0.975 581 E HN 0.547 nan 8.360 nan 0.000 0.496 582 R N 0.789 121.323 120.500 0.056 0.000 2.690 582 R HA 0.148 4.487 4.340 -0.000 0.000 0.269 582 R C -1.897 174.445 176.300 0.070 0.000 1.037 582 R CA -0.425 55.707 56.100 0.054 0.000 0.877 582 R CB 1.638 31.955 30.300 0.029 0.000 1.255 582 R HN -0.031 nan 8.270 nan 0.000 0.467 583 Q N 0.964 120.801 119.800 0.063 0.000 2.315 583 Q HA 0.246 4.586 4.340 -0.000 0.000 0.273 583 Q C -0.929 175.084 176.000 0.022 0.000 1.053 583 Q CA -0.863 54.965 55.803 0.042 0.000 0.817 583 Q CB 2.286 31.081 28.738 0.096 0.000 1.326 583 Q HN 0.662 nan 8.270 nan 0.000 0.423 584 D N 0.430 120.817 120.400 -0.021 0.000 2.349 584 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 584 D C -0.342 175.969 176.300 0.019 0.000 1.029 584 D CA 0.354 54.348 54.000 -0.011 0.000 0.879 584 D CB 0.371 41.144 40.800 -0.044 0.000 0.906 584 D HN 0.419 nan 8.370 nan 0.000 0.528 585 T N -0.288 114.289 114.554 0.039 0.000 2.916 585 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 585 T C -0.330 174.512 174.700 0.236 0.000 1.031 585 T CA -0.775 61.392 62.100 0.113 0.000 0.993 585 T CB 2.375 71.307 68.868 0.107 0.000 1.045 585 T HN -0.128 nan 8.240 nan 0.000 0.454 586 D N 0.972 121.511 120.400 0.230 0.000 2.479 586 D HA 0.181 4.821 4.640 -0.000 0.000 0.216 586 D C 0.651 176.884 176.300 -0.112 0.000 1.110 586 D CA 0.196 54.325 54.000 0.216 0.000 0.841 586 D CB 0.893 41.755 40.800 0.104 0.000 1.040 586 D HN 0.626 nan 8.370 nan 0.000 0.505 587 S N -0.084 115.468 115.700 -0.246 0.000 2.615 587 S HA 0.592 5.062 4.470 -0.000 0.000 0.268 587 S C -0.962 173.376 174.600 -0.436 0.000 1.146 587 S CA -0.842 56.825 58.200 -0.889 0.000 0.818 587 S CB 2.090 64.846 63.200 -0.739 0.000 1.111 587 S HN 0.308 nan 8.310 nan 0.000 0.465 588 C N -0.089 118.897 119.300 -0.523 0.000 3.224 588 C HA 0.647 5.107 4.460 -0.000 0.000 0.348 588 C C -1.174 173.781 174.990 -0.059 0.000 1.242 588 C CA -1.084 57.866 59.018 -0.112 0.000 1.180 588 C CB -0.869 26.908 27.740 0.062 0.000 1.458 588 C HN 1.092 nan 8.230 nan 0.000 0.485 589 L N 2.459 123.727 121.223 0.076 0.000 2.529 589 L HA 0.149 4.489 4.340 -0.000 0.000 0.287 589 L C 2.061 178.962 176.870 0.051 0.000 1.241 589 L CA 0.970 55.840 54.840 0.051 0.000 0.857 589 L CB 0.226 42.350 42.059 0.108 0.000 1.113 589 L HN 1.088 nan 8.230 nan 0.000 0.504 590 V N -0.022 119.822 119.914 -0.116 0.000 2.982 590 V HA -0.282 3.838 4.120 -0.000 0.000 0.265 590 V C 1.623 177.645 176.094 -0.121 0.000 1.122 590 V CA 1.335 63.564 62.300 -0.117 0.000 1.143 590 V CB -1.600 30.081 31.823 -0.236 0.000 0.726 590 V HN 0.755 nan 8.190 nan 0.000 0.507 591 Y N 2.407 122.759 120.300 0.087 0.000 2.439 591 Y HA 0.406 4.956 4.550 -0.000 0.000 0.292 591 Y C 2.173 178.127 175.900 0.090 0.000 1.130 591 Y CA 0.319 58.452 58.100 0.054 0.000 1.254 591 Y CB -1.190 37.296 38.460 0.043 0.000 1.000 591 Y HN 0.531 nan 8.280 nan 0.000 0.554 592 G N -0.031 108.930 108.800 0.268 0.000 2.566 592 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.280 592 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.280 592 G C 1.257 176.255 174.900 0.163 0.000 1.225 592 G CA 0.798 46.042 45.100 0.239 0.000 0.966 592 G HN 1.268 nan 8.290 nan 0.000 0.560 593 G N -1.890 106.973 108.800 0.105 0.000 2.234 593 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 593 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 593 G C 0.527 175.459 174.900 0.052 0.000 0.987 593 G CA 1.856 46.998 45.100 0.071 0.000 0.625 593 G HN 1.335 nan 8.290 nan 0.000 0.532 594 Q N 0.099 119.933 119.800 0.056 0.000 2.317 594 Q HA 0.529 4.869 4.340 -0.000 0.000 0.229 594 Q C 0.355 176.362 176.000 0.011 0.000 0.984 594 Q CA -0.216 55.611 55.803 0.041 0.000 0.911 594 Q CB 0.682 29.454 28.738 0.056 0.000 1.217 594 Q HN 0.433 nan 8.270 nan 0.000 0.501 595 Q N 1.881 121.692 119.800 0.017 0.000 2.274 595 Q HA 0.370 4.710 4.340 -0.000 0.000 0.256 595 Q C -1.387 174.591 176.000 -0.036 0.000 0.927 595 Q CA -0.183 55.627 55.803 0.011 0.000 0.939 595 Q CB 0.962 29.741 28.738 0.069 0.000 1.201 595 Q HN 0.612 nan 8.270 nan 0.000 0.426 596 M N 5.580 125.122 119.600 -0.097 0.000 2.311 596 M HA 0.469 4.949 4.480 -0.000 0.000 0.325 596 M C -1.537 174.627 176.300 -0.227 0.000 1.061 596 M CA -0.651 54.547 55.300 -0.170 0.000 0.957 596 M CB 1.180 33.612 32.600 -0.280 0.000 1.646 596 M HN 0.630 nan 8.290 nan 0.000 0.434 597 I N 6.036 126.450 120.570 -0.260 0.000 2.336 597 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 597 I C -0.888 175.101 176.117 -0.214 0.000 0.991 597 I CA -0.710 60.357 61.300 -0.388 0.000 1.227 597 I CB 1.406 39.111 38.000 -0.491 0.000 1.366 597 I HN 0.667 nan 8.210 nan 0.000 0.466 598 L N 5.661 126.795 121.223 -0.149 0.000 2.331 598 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 598 L C -0.312 176.645 176.870 0.145 0.000 1.022 598 L CA -0.531 54.328 54.840 0.031 0.000 0.812 598 L CB 2.011 44.113 42.059 0.070 0.000 1.257 598 L HN 0.495 nan 8.230 nan 0.000 0.435 599 T N 1.329 115.971 114.554 0.147 0.000 2.840 599 T HA 0.721 5.071 4.350 -0.000 0.000 0.287 599 T C 0.103 174.820 174.700 0.027 0.000 0.991 599 T CA -0.489 61.656 62.100 0.075 0.000 0.964 599 T CB 1.861 70.734 68.868 0.009 0.000 0.954 599 T HN 0.925 nan 8.240 nan 0.000 0.438 600 G N 2.302 110.967 108.800 -0.225 0.000 2.604 600 G HA2 0.612 4.572 3.960 -0.000 0.000 0.242 600 G HA3 0.612 4.572 3.960 -0.000 0.000 0.242 600 G C -1.991 172.492 174.900 -0.695 0.000 1.208 600 G CA -0.665 44.195 45.100 -0.400 0.000 0.912 600 G HN 0.553 nan 8.290 nan 0.000 0.502 601 Q N -0.698 118.676 119.800 -0.710 0.000 2.451 601 Q HA 0.537 4.877 4.340 -0.000 0.000 0.281 601 Q C -0.440 175.300 176.000 -0.433 0.000 1.099 601 Q CA -0.657 54.843 55.803 -0.504 0.000 0.806 601 Q CB 2.197 30.800 28.738 -0.225 0.000 1.419 601 Q HN 0.728 nan 8.270 nan 0.000 0.427 602 N N -0.174 118.402 118.700 -0.208 0.000 2.776 602 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 602 N C -1.246 174.399 175.510 0.224 0.000 1.112 602 N CA 0.067 53.123 53.050 0.009 0.000 0.733 602 N CB -1.189 37.327 38.487 0.049 0.000 1.097 602 N HN 0.374 nan 8.380 nan 0.000 0.558 603 F N 1.273 121.240 119.950 0.029 0.000 2.410 603 F HA 0.296 4.823 4.527 -0.000 0.000 0.348 603 F C 1.404 177.228 175.800 0.040 0.000 1.106 603 F CA -0.680 57.340 58.000 0.034 0.000 1.163 603 F CB 1.106 40.129 39.000 0.038 0.000 1.129 603 F HN -0.089 nan 8.300 nan 0.000 0.516 604 T N -1.709 112.982 114.554 0.228 0.000 2.887 604 T HA 0.178 4.528 4.350 -0.000 0.000 0.288 604 T C 0.892 175.653 174.700 0.102 0.000 1.021 604 T CA -0.513 61.674 62.100 0.144 0.000 1.000 604 T CB 1.732 70.678 68.868 0.131 0.000 1.034 604 T HN 0.601 nan 8.240 nan 0.000 0.467 605 S N 1.048 116.796 115.700 0.081 0.000 2.423 605 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 605 S C 1.115 175.736 174.600 0.036 0.000 1.028 605 S CA 0.922 59.154 58.200 0.053 0.000 1.000 605 S CB -0.647 62.577 63.200 0.039 0.000 0.797 605 S HN 0.786 nan 8.310 nan 0.000 0.487 606 E N 1.886 122.114 120.200 0.047 0.000 2.335 606 E HA 0.281 4.631 4.350 -0.000 0.000 0.191 606 E C -0.258 176.343 176.600 0.001 0.000 1.150 606 E CA 0.011 56.431 56.400 0.034 0.000 1.001 606 E CB -0.169 29.574 29.700 0.070 0.000 1.127 606 E HN 0.469 nan 8.360 nan 0.000 0.462 607 S N 0.615 116.311 115.700 -0.006 0.000 2.617 607 S HA 0.465 4.935 4.470 -0.000 0.000 0.283 607 S C 0.234 174.790 174.600 -0.074 0.000 1.189 607 S CA -0.569 57.602 58.200 -0.049 0.000 1.036 607 S CB 1.792 64.950 63.200 -0.070 0.000 1.014 607 S HN 0.015 nan 8.310 nan 0.000 0.522 608 K N 0.784 121.127 120.400 -0.094 0.000 2.443 608 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 608 K C -1.590 174.921 176.600 -0.148 0.000 0.972 608 K CA -0.856 55.371 56.287 -0.101 0.000 0.833 608 K CB 1.997 34.450 32.500 -0.078 0.000 1.317 608 K HN 0.312 nan 8.250 nan 0.000 0.441 609 V N 1.728 121.543 119.914 -0.166 0.000 2.487 609 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 609 V C -0.779 175.140 176.094 -0.292 0.000 1.028 609 V CA -0.916 61.243 62.300 -0.235 0.000 0.860 609 V CB 1.746 33.452 31.823 -0.195 0.000 0.991 609 V HN 0.447 nan 8.190 nan 0.000 0.427 610 V N 4.873 124.434 119.914 -0.587 0.000 2.540 610 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 610 V C -0.755 174.970 176.094 -0.615 0.000 1.035 610 V CA -0.529 61.393 62.300 -0.630 0.000 0.873 610 V CB 1.818 33.094 31.823 -0.911 0.000 0.992 610 V HN 0.663 nan 8.190 nan 0.000 0.428 611 F N 2.930 122.649 119.950 -0.384 0.000 2.422 611 F HA 0.733 5.260 4.527 -0.000 0.000 0.333 611 F C 0.806 176.429 175.800 -0.295 0.000 1.095 611 F CA -0.018 57.843 58.000 -0.232 0.000 1.038 611 F CB 2.184 41.052 39.000 -0.219 0.000 1.156 611 F HN 0.660 nan 8.300 nan 0.000 0.483 612 T N -0.790 113.859 114.554 0.159 0.000 2.669 612 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 612 T C -1.270 173.708 174.700 0.464 0.000 1.019 612 T CA -0.815 61.409 62.100 0.206 0.000 1.039 612 T CB 2.265 71.246 68.868 0.189 0.000 1.374 612 T HN 0.689 nan 8.240 nan 0.000 0.523 613 E N 0.478 120.927 120.200 0.415 0.000 2.830 613 E HA 0.328 4.678 4.350 -0.000 0.000 0.333 613 E C -1.692 175.077 176.600 0.281 0.000 0.974 613 E CA -0.823 55.816 56.400 0.398 0.000 0.819 613 E CB 1.007 31.024 29.700 0.530 0.000 1.293 613 E HN 0.787 nan 8.360 nan 0.000 0.419 614 K N 1.457 121.979 120.400 0.203 0.000 2.395 614 K HA 0.569 4.889 4.320 -0.000 0.000 0.245 614 K C -0.089 176.582 176.600 0.118 0.000 1.017 614 K CA -0.703 55.673 56.287 0.149 0.000 0.852 614 K CB 1.206 33.777 32.500 0.119 0.000 1.311 614 K HN 0.547 nan 8.250 nan 0.000 0.452 615 T N -2.821 111.788 114.554 0.092 0.000 2.881 615 T HA 0.145 4.495 4.350 -0.000 0.000 0.278 615 T C 1.062 175.796 174.700 0.057 0.000 0.982 615 T CA -0.321 61.821 62.100 0.070 0.000 0.989 615 T CB 0.657 69.560 68.868 0.058 0.000 1.058 615 T HN 0.449 nan 8.240 nan 0.000 0.529 616 T N 0.965 115.546 114.554 0.045 0.000 2.802 616 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 616 T C 1.135 175.855 174.700 0.034 0.000 1.062 616 T CA 1.830 63.952 62.100 0.036 0.000 1.133 616 T CB -0.576 68.309 68.868 0.028 0.000 0.852 616 T HN 0.661 nan 8.240 nan 0.000 0.485 617 D N 0.005 120.427 120.400 0.036 0.000 2.224 617 D HA 0.160 4.800 4.640 -0.000 0.000 0.205 617 D C 1.786 178.107 176.300 0.035 0.000 0.965 617 D CA 1.157 55.177 54.000 0.032 0.000 0.852 617 D CB -0.285 40.534 40.800 0.031 0.000 0.947 617 D HN 0.534 nan 8.370 nan 0.000 0.494 618 G N 0.107 108.934 108.800 0.046 0.000 2.184 618 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.206 618 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.206 618 G C 0.030 174.964 174.900 0.057 0.000 0.995 618 G CA -0.415 44.714 45.100 0.049 0.000 0.651 618 G HN 0.327 nan 8.290 nan 0.000 0.511 619 Q N 0.790 120.625 119.800 0.059 0.000 2.300 619 Q HA 0.236 4.576 4.340 -0.000 0.000 0.262 619 Q C 0.527 176.582 176.000 0.091 0.000 1.109 619 Q CA 0.012 55.855 55.803 0.065 0.000 0.905 619 Q CB 0.556 29.329 28.738 0.058 0.000 1.280 619 Q HN 0.560 nan 8.270 nan 0.000 0.426 620 Q N 3.736 123.594 119.800 0.097 0.000 2.283 620 Q HA 0.003 4.343 4.340 -0.000 0.000 0.269 620 Q C 0.443 176.535 176.000 0.153 0.000 1.187 620 Q CA -0.015 55.868 55.803 0.133 0.000 0.922 620 Q CB 0.173 28.981 28.738 0.117 0.000 1.323 620 Q HN 0.760 nan 8.270 nan 0.000 0.432 621 I N 1.906 122.591 120.570 0.192 0.000 3.858 621 I HA 0.422 4.592 4.170 -0.000 0.000 0.325 621 I C -0.771 175.542 176.117 0.327 0.000 1.403 621 I CA -0.400 61.019 61.300 0.197 0.000 1.169 621 I CB -0.010 38.078 38.000 0.147 0.000 1.077 621 I HN 0.517 nan 8.210 nan 0.000 0.403 622 W N 1.553 122.910 121.300 0.095 0.000 3.338 622 W HA 0.437 5.097 4.660 -0.000 0.000 0.299 622 W C -2.140 174.456 176.519 0.129 0.000 1.226 622 W CA -0.951 56.457 57.345 0.104 0.000 1.183 622 W CB 0.852 30.399 29.460 0.145 0.000 1.360 622 W HN 0.124 nan 8.180 nan 0.000 0.569 623 E N 5.163 125.067 120.200 -0.493 0.000 2.639 623 E HA 0.298 4.648 4.350 -0.000 0.000 0.378 623 E C -1.973 174.260 176.600 -0.612 0.000 1.002 623 E CA -0.504 55.608 56.400 -0.480 0.000 0.747 623 E CB 0.635 30.255 29.700 -0.133 0.000 1.571 623 E HN 0.442 nan 8.360 nan 0.000 0.382 624 M N 3.076 122.148 119.600 -0.881 0.000 2.364 624 M HA 0.369 4.849 4.480 -0.000 0.000 0.334 624 M C -0.908 175.240 176.300 -0.253 0.000 1.107 624 M CA -0.441 54.555 55.300 -0.507 0.000 0.988 624 M CB 1.687 33.967 32.600 -0.534 0.000 1.673 624 M HN 0.362 nan 8.290 nan 0.000 0.441 625 E N 2.964 123.080 120.200 -0.140 0.000 2.197 625 E HA 0.670 5.020 4.350 -0.000 0.000 0.281 625 E C -1.371 175.206 176.600 -0.037 0.000 0.995 625 E CA -0.612 55.733 56.400 -0.091 0.000 0.808 625 E CB 1.126 30.777 29.700 -0.082 0.000 1.093 625 E HN 0.844 nan 8.360 nan 0.000 0.394 626 A N 3.563 126.388 122.820 0.008 0.000 2.293 626 A HA 0.377 4.697 4.320 -0.000 0.000 0.302 626 A C -0.054 177.520 177.584 -0.017 0.000 1.119 626 A CA -0.504 51.543 52.037 0.016 0.000 0.823 626 A CB 1.206 20.270 19.000 0.106 0.000 1.097 626 A HN 0.666 nan 8.150 nan 0.000 0.491 627 T N 1.376 115.921 114.554 -0.016 0.000 2.832 627 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 627 T C -0.048 174.645 174.700 -0.012 0.000 0.968 627 T CA 0.002 62.093 62.100 -0.015 0.000 1.107 627 T CB 0.588 69.451 68.868 -0.007 0.000 0.916 627 T HN 0.397 nan 8.240 nan 0.000 0.517 628 V N 3.374 123.280 119.914 -0.013 0.000 2.532 628 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 628 V C 0.393 176.495 176.094 0.014 0.000 1.041 628 V CA -0.817 61.483 62.300 0.001 0.000 0.926 628 V CB 1.836 33.648 31.823 -0.018 0.000 0.992 628 V HN 0.802 nan 8.190 nan 0.000 0.457 629 D N 4.351 124.777 120.400 0.043 0.000 2.517 629 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 629 D C 1.274 177.556 176.300 -0.029 0.000 1.158 629 D CA -0.301 53.698 54.000 -0.003 0.000 0.992 629 D CB 0.614 41.398 40.800 -0.026 0.000 1.058 629 D HN 0.362 nan 8.370 nan 0.000 0.516 630 K N 2.388 122.776 120.400 -0.020 0.000 2.107 630 K HA -0.226 4.094 4.320 -0.000 0.000 0.211 630 K C 0.960 177.536 176.600 -0.039 0.000 1.049 630 K CA 1.590 57.867 56.287 -0.016 0.000 0.927 630 K CB -0.190 32.303 32.500 -0.013 0.000 0.714 630 K HN 0.509 nan 8.250 nan 0.000 0.452 631 D N 0.623 120.978 120.400 -0.074 0.000 2.077 631 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 631 D C 1.922 178.126 176.300 -0.160 0.000 0.983 631 D CA 1.246 55.188 54.000 -0.098 0.000 0.841 631 D CB -0.141 40.596 40.800 -0.104 0.000 0.992 631 D HN 0.155 nan 8.370 nan 0.000 0.450 632 K N 0.662 120.873 120.400 -0.314 0.000 2.160 632 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 632 K C 0.641 177.004 176.600 -0.395 0.000 1.047 632 K CA 0.548 56.473 56.287 -0.603 0.000 0.930 632 K CB -0.167 31.500 32.500 -1.389 0.000 0.720 632 K HN 0.025 nan 8.250 nan 0.000 0.450 633 S N 1.190 116.817 115.700 -0.121 0.000 2.566 633 S HA 0.027 4.497 4.470 -0.000 0.000 0.280 633 S C -0.006 174.680 174.600 0.143 0.000 1.343 633 S CA 0.142 58.450 58.200 0.180 0.000 1.036 633 S CB 0.680 63.980 63.200 0.167 0.000 0.866 633 S HN 0.154 nan 8.310 nan 0.000 0.526 634 Q N 0.706 120.638 119.800 0.219 0.000 2.590 634 Q HA 0.269 4.609 4.340 -0.000 0.000 0.295 634 Q C -2.259 173.845 176.000 0.173 0.000 0.973 634 Q CA -1.827 54.069 55.803 0.155 0.000 0.768 634 Q CB 1.031 29.845 28.738 0.128 0.000 1.479 634 Q HN 0.185 nan 8.270 nan 0.000 0.419 635 P HA -0.288 nan 4.420 nan 0.000 0.220 635 P C 0.235 177.471 177.300 -0.107 0.000 1.155 635 P CA 2.233 65.354 63.100 0.036 0.000 0.880 635 P CB 0.029 31.729 31.700 -0.001 0.000 0.790 636 N N -3.540 115.100 118.700 -0.099 0.000 2.184 636 N HA 0.157 4.897 4.740 -0.000 0.000 0.206 636 N C 0.192 175.652 175.510 -0.083 0.000 1.151 636 N CA -0.052 52.850 53.050 -0.246 0.000 0.878 636 N CB 0.190 38.585 38.487 -0.154 0.000 1.014 636 N HN 0.075 nan 8.380 nan 0.000 0.512 637 M N 1.821 121.516 119.600 0.159 0.000 2.106 637 M HA 0.308 4.788 4.480 -0.000 0.000 0.288 637 M C -1.782 174.764 176.300 0.409 0.000 0.941 637 M CA -0.740 54.712 55.300 0.252 0.000 0.934 637 M CB 2.735 35.462 32.600 0.212 0.000 1.551 637 M HN 0.021 nan 8.290 nan 0.000 0.437 638 L N 4.301 125.737 121.223 0.355 0.000 2.280 638 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 638 L C -1.448 175.447 176.870 0.042 0.000 1.023 638 L CA -0.060 54.891 54.840 0.185 0.000 0.819 638 L CB 0.709 42.634 42.059 -0.223 0.000 1.212 638 L HN 0.383 nan 8.230 nan 0.000 0.420 639 F N 4.786 124.727 119.950 -0.014 0.000 2.404 639 F HA 0.603 5.130 4.527 -0.000 0.000 0.345 639 F C 0.227 175.986 175.800 -0.068 0.000 1.110 639 F CA -0.477 57.503 58.000 -0.032 0.000 1.130 639 F CB 1.371 40.363 39.000 -0.014 0.000 1.129 639 F HN 0.111 nan 8.300 nan 0.000 0.500 640 V N 2.208 122.134 119.914 0.021 0.000 2.876 640 V HA 0.331 4.451 4.120 -0.000 0.000 0.312 640 V C -0.557 175.515 176.094 -0.038 0.000 1.085 640 V CA -1.211 61.069 62.300 -0.034 0.000 0.945 640 V CB 2.106 33.850 31.823 -0.131 0.000 1.017 640 V HN 0.690 nan 8.190 nan 0.000 0.428 641 E N 3.603 123.788 120.200 -0.026 0.000 2.046 641 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 641 E C -0.584 175.978 176.600 -0.065 0.000 0.989 641 E CA -0.567 55.816 56.400 -0.027 0.000 0.798 641 E CB 0.738 30.435 29.700 -0.005 0.000 1.086 641 E HN 0.642 nan 8.360 nan 0.000 0.399 642 I N 7.943 128.447 120.570 -0.110 0.000 2.769 642 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 642 I C -1.629 174.415 176.117 -0.123 0.000 1.173 642 I CA -1.175 59.996 61.300 -0.215 0.000 1.389 642 I CB -0.192 37.688 38.000 -0.199 0.000 1.404 642 I HN 0.393 nan 8.210 nan 0.000 0.544 643 P HA -0.004 nan 4.420 nan 0.000 0.270 643 P C -0.275 177.093 177.300 0.113 0.000 1.223 643 P CA -0.231 62.850 63.100 -0.031 0.000 0.785 643 P CB 0.752 32.415 31.700 -0.063 0.000 0.923 644 E N 1.025 121.302 120.200 0.127 0.000 2.404 644 E HA -0.009 4.341 4.350 -0.000 0.000 0.261 644 E C -0.739 175.913 176.600 0.088 0.000 1.074 644 E CA -0.436 56.036 56.400 0.120 0.000 0.917 644 E CB 0.217 29.964 29.700 0.077 0.000 0.965 644 E HN 0.321 nan 8.360 nan 0.000 0.433 645 Y N 3.197 123.261 120.300 -0.393 0.000 2.314 645 Y HA 0.057 4.607 4.550 -0.000 0.000 0.334 645 Y C 1.435 176.995 175.900 -0.567 0.000 1.266 645 Y CA -0.493 57.115 58.100 -0.819 0.000 1.391 645 Y CB 0.780 38.456 38.460 -1.308 0.000 1.306 645 Y HN 0.594 nan 8.280 nan 0.000 0.558 646 R N 1.712 121.396 120.500 -1.359 0.000 2.062 646 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 646 R C 0.245 176.001 176.300 -0.907 0.000 1.136 646 R CA 1.404 56.886 56.100 -1.029 0.000 0.948 646 R CB -0.511 29.055 30.300 -1.223 0.000 0.845 646 R HN 0.521 nan 8.270 nan 0.000 0.430 647 N N 1.452 119.377 118.700 -1.292 0.000 2.558 647 N HA 0.050 4.790 4.740 -0.000 0.000 0.233 647 N C 0.100 175.282 175.510 -0.546 0.000 1.038 647 N CA -0.096 52.521 53.050 -0.722 0.000 0.934 647 N CB 1.107 39.270 38.487 -0.538 0.000 1.175 647 N HN 0.184 nan 8.380 nan 0.000 0.512 648 K N 1.860 121.927 120.400 -0.555 0.000 2.020 648 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 648 K C -0.092 176.238 176.600 -0.450 0.000 1.050 648 K CA 1.594 57.565 56.287 -0.526 0.000 0.929 648 K CB -0.408 31.719 32.500 -0.623 0.000 0.714 648 K HN 0.722 nan 8.250 nan 0.000 0.443 649 H N 0.301 119.316 119.070 -0.093 0.000 2.685 649 H HA 0.443 4.999 4.556 -0.000 0.000 0.286 649 H C 0.141 175.436 175.328 -0.056 0.000 1.102 649 H CA -0.828 55.183 56.048 -0.061 0.000 1.254 649 H CB -0.085 29.657 29.762 -0.034 0.000 1.397 649 H HN 0.128 nan 8.280 nan 0.000 0.473 650 I N -1.040 119.562 120.570 0.053 0.000 2.957 650 I HA 0.599 4.768 4.170 -0.000 0.000 0.310 650 I C 0.249 176.387 176.117 0.035 0.000 1.063 650 I CA -1.483 59.843 61.300 0.044 0.000 1.033 650 I CB 2.659 40.688 38.000 0.049 0.000 1.230 650 I HN 0.201 nan 8.210 nan 0.000 0.447 651 R N 0.719 121.235 120.500 0.027 0.000 2.191 651 R HA 0.208 4.548 4.340 -0.000 0.000 0.196 651 R C 0.397 176.705 176.300 0.014 0.000 0.991 651 R CA 0.757 56.868 56.100 0.017 0.000 1.075 651 R CB -0.016 30.291 30.300 0.011 0.000 1.040 651 R HN 0.867 nan 8.270 nan 0.000 0.526 652 T N 0.718 115.283 114.554 0.019 0.000 2.929 652 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 652 T C -2.708 172.012 174.700 0.034 0.000 1.014 652 T CA -2.195 59.917 62.100 0.020 0.000 1.051 652 T CB 2.084 70.962 68.868 0.016 0.000 1.028 652 T HN -0.184 nan 8.240 nan 0.000 0.485 653 P HA 0.331 nan 4.420 nan 0.000 0.271 653 P C -0.959 176.347 177.300 0.009 0.000 1.216 653 P CA -0.465 62.681 63.100 0.077 0.000 0.771 653 P CB 0.490 32.274 31.700 0.140 0.000 0.864 654 V N 3.966 123.852 119.914 -0.047 0.000 2.398 654 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 654 V C 0.313 176.363 176.094 -0.074 0.000 1.026 654 V CA -0.583 61.678 62.300 -0.065 0.000 0.868 654 V CB 1.380 33.109 31.823 -0.157 0.000 0.982 654 V HN 0.357 nan 8.190 nan 0.000 0.443 655 K N 5.291 125.685 120.400 -0.010 0.000 2.262 655 K HA 0.575 4.895 4.320 -0.000 0.000 0.282 655 K C -0.611 176.063 176.600 0.123 0.000 1.066 655 K CA -0.282 56.018 56.287 0.021 0.000 0.901 655 K CB 0.924 33.429 32.500 0.009 0.000 1.089 655 K HN 0.605 nan 8.250 nan 0.000 0.476 656 V N 0.407 120.451 119.914 0.217 0.000 3.204 656 V HA 0.661 4.781 4.120 -0.000 0.000 0.316 656 V C -0.411 175.947 176.094 0.440 0.000 1.160 656 V CA -0.907 61.631 62.300 0.396 0.000 1.044 656 V CB 1.798 33.998 31.823 0.628 0.000 1.136 656 V HN 0.833 nan 8.190 nan 0.000 0.455 657 N N -0.495 118.472 118.700 0.446 0.000 2.469 657 N HA 0.847 5.587 4.740 -0.000 0.000 0.286 657 N C -1.825 173.793 175.510 0.179 0.000 1.275 657 N CA -0.385 52.835 53.050 0.283 0.000 0.790 657 N CB 2.698 41.288 38.487 0.173 0.000 1.446 657 N HN 0.854 nan 8.380 nan 0.000 0.501 658 F N -0.522 119.271 119.950 -0.263 0.000 2.688 658 F HA 0.551 5.078 4.527 -0.000 0.000 0.308 658 F C -1.878 173.689 175.800 -0.389 0.000 1.117 658 F CA -1.101 56.495 58.000 -0.674 0.000 0.976 658 F CB 0.559 38.564 39.000 -1.659 0.000 1.291 658 F HN 0.459 nan 8.300 nan 0.000 0.439 659 Y N 0.656 120.754 120.300 -0.335 0.000 2.609 659 Y HA 0.882 5.432 4.550 -0.000 0.000 0.342 659 Y C -1.837 173.958 175.900 -0.175 0.000 1.058 659 Y CA -2.009 55.899 58.100 -0.320 0.000 1.055 659 Y CB 1.085 39.399 38.460 -0.244 0.000 1.292 659 Y HN 0.594 nan 8.280 nan 0.000 0.476 660 V N 3.313 123.265 119.914 0.063 0.000 2.732 660 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 660 V C -0.528 175.631 176.094 0.109 0.000 1.053 660 V CA -0.877 61.402 62.300 -0.035 0.000 0.957 660 V CB 1.745 33.457 31.823 -0.184 0.000 1.018 660 V HN 0.850 nan 8.190 nan 0.000 0.452 661 I N 2.447 123.036 120.570 0.031 0.000 2.692 661 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 661 I C -1.442 174.644 176.117 -0.051 0.000 1.200 661 I CA -0.463 60.863 61.300 0.044 0.000 1.036 661 I CB 2.260 40.346 38.000 0.143 0.000 1.258 661 I HN 0.586 nan 8.210 nan 0.000 0.421 662 N N 5.510 124.153 118.700 -0.095 0.000 2.443 662 N HA 0.618 5.358 4.740 -0.000 0.000 0.269 662 N C 0.006 175.178 175.510 -0.563 0.000 0.985 662 N CA 0.378 53.279 53.050 -0.248 0.000 0.921 662 N CB 1.957 40.397 38.487 -0.078 0.000 1.195 662 N HN 1.027 nan 8.380 nan 0.000 0.492 663 G N 1.870 110.219 108.800 -0.751 0.000 2.698 663 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.233 663 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.233 663 G C 0.598 175.375 174.900 -0.205 0.000 1.352 663 G CA -0.161 44.568 45.100 -0.619 0.000 0.879 663 G HN 0.572 nan 8.290 nan 0.000 0.567 664 K N 0.033 120.386 120.400 -0.077 0.000 2.167 664 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 664 K C 2.688 179.269 176.600 -0.031 0.000 1.052 664 K CA 1.463 57.731 56.287 -0.032 0.000 0.956 664 K CB 0.107 32.607 32.500 -0.000 0.000 0.735 664 K HN 0.470 nan 8.250 nan 0.000 0.451 665 R N 0.879 121.364 120.500 -0.025 0.000 1.906 665 R HA 0.111 4.451 4.340 -0.000 0.000 0.186 665 R C -0.005 176.268 176.300 -0.044 0.000 1.615 665 R CA -0.323 55.761 56.100 -0.027 0.000 1.265 665 R CB -0.161 30.139 30.300 -0.001 0.000 0.976 665 R HN -0.160 nan 8.270 nan 0.000 0.487 666 K N 3.726 124.116 120.400 -0.017 0.000 2.327 666 K HA -0.159 4.161 4.320 -0.000 0.000 0.254 666 K C -0.033 176.546 176.600 -0.034 0.000 1.251 666 K CA 0.960 57.240 56.287 -0.013 0.000 1.261 666 K CB -0.571 31.954 32.500 0.041 0.000 0.766 666 K HN 0.418 nan 8.250 nan 0.000 0.510 667 R N -0.240 120.221 120.500 -0.066 0.000 2.744 667 R HA 0.427 4.767 4.340 -0.000 0.000 0.279 667 R C -0.168 176.084 176.300 -0.079 0.000 0.977 667 R CA -0.796 55.258 56.100 -0.077 0.000 0.906 667 R CB 1.244 31.399 30.300 -0.241 0.000 1.197 667 R HN 0.396 nan 8.270 nan 0.000 0.463 668 S N 1.321 117.005 115.700 -0.027 0.000 2.617 668 S HA 0.059 4.529 4.470 -0.000 0.000 0.259 668 S C 0.047 174.585 174.600 -0.103 0.000 1.301 668 S CA -0.705 57.473 58.200 -0.037 0.000 0.984 668 S CB 0.611 63.809 63.200 -0.003 0.000 0.954 668 S HN 0.758 nan 8.310 nan 0.000 0.572 669 Q N -0.343 119.390 119.800 -0.112 0.000 2.312 669 Q HA 0.444 4.784 4.340 -0.000 0.000 0.236 669 Q C -2.750 173.130 176.000 -0.200 0.000 0.965 669 Q CA -1.981 53.735 55.803 -0.145 0.000 0.894 669 Q CB -0.755 27.910 28.738 -0.121 0.000 1.225 669 Q HN 0.341 nan 8.270 nan 0.000 0.478 670 P HA -0.077 nan 4.420 nan 0.000 0.262 670 P C -0.792 176.207 177.300 -0.502 0.000 1.182 670 P CA 0.486 63.434 63.100 -0.254 0.000 0.761 670 P CB 0.529 32.153 31.700 -0.127 0.000 0.795 671 Q N 1.906 121.243 119.800 -0.771 0.000 2.252 671 Q HA 0.399 4.739 4.340 -0.000 0.000 0.256 671 Q C -0.116 175.441 176.000 -0.738 0.000 1.020 671 Q CA -0.433 54.786 55.803 -0.974 0.000 0.913 671 Q CB 1.083 28.924 28.738 -1.495 0.000 1.286 671 Q HN 0.544 nan 8.270 nan 0.000 0.480 672 H N 0.018 119.038 119.070 -0.083 0.000 2.495 672 H HA 0.586 5.141 4.556 -0.000 0.000 0.348 672 H C -1.045 174.526 175.328 0.405 0.000 1.113 672 H CA -0.369 55.763 56.048 0.140 0.000 1.195 672 H CB 1.255 31.068 29.762 0.084 0.000 1.521 672 H HN 0.409 nan 8.280 nan 0.000 0.509 673 F N 0.337 120.476 119.950 0.315 0.000 2.645 673 F HA 0.433 4.960 4.527 -0.000 0.000 0.310 673 F C -0.950 174.867 175.800 0.027 0.000 1.102 673 F CA -0.358 57.751 58.000 0.182 0.000 0.952 673 F CB 2.375 41.538 39.000 0.272 0.000 1.326 673 F HN 0.340 nan 8.300 nan 0.000 0.456 674 T N 3.331 117.323 114.554 -0.936 0.000 2.921 674 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 674 T C -1.668 172.336 174.700 -1.160 0.000 1.013 674 T CA -0.322 61.312 62.100 -0.777 0.000 0.990 674 T CB 0.754 69.316 68.868 -0.510 0.000 1.023 674 T HN 0.329 nan 8.240 nan 0.000 0.447 675 Y N 2.637 122.509 120.300 -0.712 0.000 2.323 675 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 675 Y C 0.851 176.456 175.900 -0.492 0.000 1.092 675 Y CA -0.469 57.255 58.100 -0.627 0.000 1.150 675 Y CB 0.804 38.877 38.460 -0.644 0.000 1.200 675 Y HN 0.548 nan 8.280 nan 0.000 0.472 676 H N 3.964 122.986 119.070 -0.081 0.000 2.457 676 H HA 0.277 4.833 4.556 -0.000 0.000 0.335 676 H C -2.343 172.933 175.328 -0.088 0.000 1.115 676 H CA -2.587 53.408 56.048 -0.087 0.000 1.219 676 H CB 1.404 31.114 29.762 -0.087 0.000 1.471 676 H HN 0.395 nan 8.280 nan 0.000 0.491 677 P HA -0.094 nan 4.420 nan 0.000 0.266 677 P C 0.531 177.806 177.300 -0.042 0.000 1.193 677 P CA -0.024 63.072 63.100 -0.006 0.000 0.770 677 P CB 0.779 32.485 31.700 0.009 0.000 0.836 678 V N 0.000 119.856 119.914 -0.097 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 678 V CA 0.000 62.252 62.300 -0.079 0.000 1.235 678 V CB 0.000 31.836 31.823 0.021 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556