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 2xxu_1_B DATA FIRST_RESID 431 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDDVNGQWNG MVRELIDHKA DLAVAPLAIT YVREKVIDFS DATA SEQUENCE KPFMTLGISI LYRKXXXXXX XXXXGXXXXX XXXXXTXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPIDS ADDLAKQTKI DATA SEQUENCE EYGAVEDGAT MTFFKKSKIS TYDKMWAFMS SRRQSVLVKS NEEGIQRVLT DATA SEQUENCE SDYAFLMEST TIEFVTQRNC NLTQIGGLID SKGYGVGTPK GSPYRDKITI DATA SEQUENCE AILQLQEEGK LHMMKEKWWR 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 431 R HA 0.000 nan 4.340 nan 0.000 0.208 431 R C 0.000 176.337 176.300 0.061 0.000 0.893 431 R CA 0.000 56.130 56.100 0.049 0.000 0.921 431 R CB 0.000 30.322 30.300 0.036 0.000 0.687 432 S N 1.601 117.331 115.700 0.051 0.000 2.562 432 S HA 0.236 4.706 4.470 -0.001 0.000 0.281 432 S C 0.419 175.041 174.600 0.036 0.000 1.333 432 S CA -0.556 57.685 58.200 0.068 0.000 1.052 432 S CB 0.260 63.488 63.200 0.046 0.000 0.884 432 S HN 0.303 nan 8.310 nan 0.000 0.506 433 L N 3.409 124.647 121.223 0.024 0.000 2.397 433 L HA 0.270 4.609 4.340 -0.001 0.000 0.271 433 L C -0.004 176.839 176.870 -0.045 0.000 1.148 433 L CA -0.519 54.254 54.840 -0.113 0.000 0.825 433 L CB 0.164 41.993 42.059 -0.384 0.000 1.117 433 L HN 0.438 nan 8.230 nan 0.000 0.456 434 I N 3.783 124.302 120.570 -0.084 0.000 2.352 434 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 434 I C 0.101 176.154 176.117 -0.108 0.000 1.036 434 I CA -0.199 61.066 61.300 -0.058 0.000 1.336 434 I CB 1.314 39.283 38.000 -0.052 0.000 1.407 434 I HN 0.182 nan 8.210 nan 0.000 0.497 435 V N 5.837 125.701 119.914 -0.082 0.000 2.357 435 V HA 0.258 4.377 4.120 -0.001 0.000 0.284 435 V C 0.477 176.482 176.094 -0.149 0.000 1.018 435 V CA -0.572 61.644 62.300 -0.140 0.000 0.841 435 V CB 1.651 33.386 31.823 -0.148 0.000 0.991 435 V HN 0.819 nan 8.190 nan 0.000 0.437 436 T N 3.796 118.255 114.554 -0.158 0.000 2.909 436 T HA 0.589 4.939 4.350 -0.001 0.000 0.289 436 T C -0.110 174.473 174.700 -0.195 0.000 1.005 436 T CA 0.266 62.270 62.100 -0.160 0.000 1.084 436 T CB 1.252 70.040 68.868 -0.133 0.000 0.975 436 T HN 0.921 nan 8.240 nan 0.000 0.509 437 T N 3.085 117.503 114.554 -0.227 0.000 2.665 437 T HA 0.668 5.018 4.350 -0.001 0.000 0.303 437 T C -1.858 172.677 174.700 -0.274 0.000 1.334 437 T CA -0.650 61.295 62.100 -0.259 0.000 1.011 437 T CB 1.048 69.729 68.868 -0.312 0.000 1.573 437 T HN 0.671 nan 8.240 nan 0.000 0.492 438 I N 1.380 121.775 120.570 -0.293 0.000 2.802 438 I HA 0.526 4.696 4.170 -0.001 0.000 0.298 438 I C -1.195 174.782 176.117 -0.234 0.000 1.176 438 I CA -1.236 59.886 61.300 -0.296 0.000 1.025 438 I CB 1.734 39.441 38.000 -0.488 0.000 1.243 438 I HN 0.610 nan 8.210 nan 0.000 0.424 439 L N 5.774 126.886 121.223 -0.186 0.000 2.477 439 L HA 0.286 4.625 4.340 -0.001 0.000 0.272 439 L C -0.565 176.269 176.870 -0.061 0.000 1.157 439 L CA 0.520 55.269 54.840 -0.151 0.000 0.889 439 L CB 0.182 42.160 42.059 -0.135 0.000 1.158 439 L HN 0.498 nan 8.230 nan 0.000 0.473 440 E N 2.743 122.925 120.200 -0.031 0.000 2.454 440 E HA 0.125 4.474 4.350 -0.001 0.000 0.315 440 E C -1.008 175.611 176.600 0.032 0.000 0.907 440 E CA -0.383 56.063 56.400 0.077 0.000 0.797 440 E CB 1.072 30.875 29.700 0.172 0.000 1.396 440 E HN 0.486 nan 8.360 nan 0.000 0.389 441 E N 4.788 124.935 120.200 -0.089 0.000 2.360 441 E HA 0.166 4.516 4.350 -0.001 0.000 0.269 441 E C -1.693 174.424 176.600 -0.806 0.000 1.022 441 E CA -1.606 54.554 56.400 -0.399 0.000 0.887 441 E CB 0.820 30.348 29.700 -0.286 0.000 0.990 441 E HN 0.279 nan 8.360 nan 0.000 0.426 442 P HA 0.074 nan 4.420 nan 0.000 0.266 442 P C -0.323 176.421 177.300 -0.927 0.000 1.561 442 P CA 0.120 62.500 63.100 -1.199 0.000 1.089 442 P CB 0.058 30.835 31.700 -1.538 0.000 1.534 443 Y N -0.251 119.766 120.300 -0.471 0.000 2.243 443 Y HA 0.081 4.631 4.550 -0.001 0.000 0.293 443 Y C 1.298 176.992 175.900 -0.344 0.000 1.124 443 Y CA 0.702 58.634 58.100 -0.279 0.000 1.159 443 Y CB -0.054 38.333 38.460 -0.122 0.000 1.008 443 Y HN -0.273 nan 8.280 nan 0.000 0.527 444 V N 2.017 121.840 119.914 -0.152 0.000 2.655 444 V HA 0.430 4.549 4.120 -0.001 0.000 0.301 444 V C -0.870 175.107 176.094 -0.194 0.000 1.082 444 V CA -0.972 61.210 62.300 -0.197 0.000 0.899 444 V CB 1.823 33.534 31.823 -0.186 0.000 1.014 444 V HN 0.144 nan 8.190 nan 0.000 0.429 445 L N 0.423 121.541 121.223 -0.175 0.000 2.479 445 L HA 0.798 5.138 4.340 -0.001 0.000 0.255 445 L C -1.151 175.669 176.870 -0.084 0.000 1.026 445 L CA -0.908 53.848 54.840 -0.140 0.000 0.842 445 L CB 1.764 43.781 42.059 -0.070 0.000 1.444 445 L HN 0.313 nan 8.230 nan 0.000 0.409 446 F N 1.444 121.422 119.950 0.046 0.000 2.506 446 F HA 0.331 4.857 4.527 -0.001 0.000 0.371 446 F C 0.938 176.721 175.800 -0.028 0.000 1.078 446 F CA -0.002 57.974 58.000 -0.039 0.000 1.195 446 F CB 0.645 39.602 39.000 -0.071 0.000 1.099 446 F HN 0.498 nan 8.300 nan 0.000 0.548 447 K N 3.985 124.473 120.400 0.146 0.000 2.355 447 K HA 0.118 4.438 4.320 -0.001 0.000 0.270 447 K C -0.433 176.205 176.600 0.062 0.000 1.003 447 K CA -0.340 56.007 56.287 0.100 0.000 0.957 447 K CB 0.513 33.055 32.500 0.070 0.000 0.939 447 K HN 0.573 nan 8.250 nan 0.000 0.482 448 K N 1.689 122.124 120.400 0.058 0.000 2.183 448 K HA 0.212 4.531 4.320 -0.001 0.000 0.274 448 K C -0.736 175.864 176.600 0.000 0.000 1.009 448 K CA -0.456 55.845 56.287 0.024 0.000 0.888 448 K CB 1.743 34.265 32.500 0.037 0.000 1.078 448 K HN 0.473 nan 8.250 nan 0.000 0.459 449 S N 1.154 116.837 115.700 -0.029 0.000 2.550 449 S HA 0.170 4.640 4.470 -0.001 0.000 0.270 449 S C -0.515 174.058 174.600 -0.045 0.000 1.145 449 S CA -0.746 57.432 58.200 -0.036 0.000 0.852 449 S CB 1.197 64.363 63.200 -0.057 0.000 1.119 449 S HN 0.585 nan 8.310 nan 0.000 0.465 450 D N 1.451 121.831 120.400 -0.034 0.000 2.312 450 D HA 0.156 4.796 4.640 -0.001 0.000 0.211 450 D C 0.171 176.445 176.300 -0.043 0.000 0.964 450 D CA 1.100 55.081 54.000 -0.033 0.000 0.877 450 D CB 0.236 41.024 40.800 -0.020 0.000 0.924 450 D HN 0.240 nan 8.370 nan 0.000 0.515 451 K N 0.430 120.797 120.400 -0.054 0.000 2.295 451 K HA 0.481 4.801 4.320 -0.001 0.000 0.239 451 K C -2.511 174.012 176.600 -0.128 0.000 0.991 451 K CA -2.197 54.052 56.287 -0.064 0.000 0.845 451 K CB 0.506 32.984 32.500 -0.036 0.000 1.197 451 K HN -0.220 nan 8.250 nan 0.000 0.441 452 P HA 0.189 nan 4.420 nan 0.000 0.269 452 P C -0.539 176.417 177.300 -0.573 0.000 1.209 452 P CA 0.003 62.894 63.100 -0.349 0.000 0.776 452 P CB 0.445 31.963 31.700 -0.302 0.000 0.876 453 L N 2.707 123.526 121.223 -0.674 0.000 2.333 453 L HA 0.550 4.890 4.340 -0.001 0.000 0.269 453 L C -0.546 175.825 176.870 -0.832 0.000 1.010 453 L CA -0.815 53.657 54.840 -0.614 0.000 0.818 453 L CB 1.154 43.029 42.059 -0.306 0.000 1.306 453 L HN 0.363 nan 8.230 nan 0.000 0.430 454 Y N -0.413 119.856 120.300 -0.051 0.000 2.605 454 Y HA 0.690 5.239 4.550 -0.001 0.000 0.343 454 Y C 0.845 176.738 175.900 -0.011 0.000 1.036 454 Y CA -0.181 57.898 58.100 -0.035 0.000 1.065 454 Y CB 1.465 39.913 38.460 -0.020 0.000 1.288 454 Y HN 0.773 nan 8.280 nan 0.000 0.481 455 G N 1.480 110.397 108.800 0.195 0.000 2.594 455 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.297 455 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.297 455 G C 0.771 175.793 174.900 0.203 0.000 1.273 455 G CA 0.737 45.938 45.100 0.169 0.000 0.974 455 G HN 0.710 nan 8.290 nan 0.000 0.552 456 N N 0.794 119.615 118.700 0.202 0.000 2.381 456 N HA -0.050 4.689 4.740 -0.001 0.000 0.182 456 N C 1.662 177.326 175.510 0.257 0.000 1.025 456 N CA 1.438 54.674 53.050 0.310 0.000 0.888 456 N CB -0.401 38.197 38.487 0.185 0.000 0.965 456 N HN 0.603 nan 8.380 nan 0.000 0.438 457 D N 0.838 121.310 120.400 0.121 0.000 2.310 457 D HA -0.031 4.609 4.640 -0.001 0.000 0.212 457 D C 1.555 177.844 176.300 -0.019 0.000 0.965 457 D CA 0.507 54.545 54.000 0.063 0.000 0.879 457 D CB 0.129 40.955 40.800 0.043 0.000 0.921 457 D HN 0.169 nan 8.370 nan 0.000 0.510 458 R N -1.158 119.251 120.500 -0.151 0.000 2.237 458 R HA 0.020 4.359 4.340 -0.001 0.000 0.219 458 R C -0.020 176.042 176.300 -0.397 0.000 1.080 458 R CA 0.419 56.294 56.100 -0.375 0.000 0.995 458 R CB 0.039 29.934 30.300 -0.676 0.000 0.875 458 R HN 0.158 nan 8.270 nan 0.000 0.462 459 F N 0.403 120.411 119.950 0.096 0.000 2.492 459 F HA 0.307 4.833 4.527 -0.001 0.000 0.327 459 F C 0.264 176.069 175.800 0.009 0.000 1.079 459 F CA -1.147 56.864 58.000 0.018 0.000 0.967 459 F CB 1.492 40.471 39.000 -0.036 0.000 1.169 459 F HN -0.060 nan 8.300 nan 0.000 0.472 460 E N 0.420 120.701 120.200 0.136 0.000 2.449 460 E HA 0.871 5.220 4.350 -0.001 0.000 0.278 460 E C -0.694 175.718 176.600 -0.313 0.000 0.992 460 E CA -1.382 55.038 56.400 0.033 0.000 0.807 460 E CB 2.511 32.332 29.700 0.200 0.000 1.350 460 E HN 0.930 nan 8.360 nan 0.000 0.462 461 G N -0.350 107.973 108.800 -0.794 0.000 2.361 461 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.331 461 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.331 461 G C -0.620 173.435 174.900 -1.408 0.000 1.324 461 G CA -0.309 43.792 45.100 -1.665 0.000 0.984 461 G HN 0.636 nan 8.290 nan 0.000 0.586 462 Y N -0.073 119.344 120.300 -1.471 0.000 2.128 462 Y HA -0.121 4.429 4.550 -0.001 0.000 0.284 462 Y C 2.946 178.699 175.900 -0.245 0.000 1.154 462 Y CA 3.105 60.863 58.100 -0.569 0.000 1.149 462 Y CB -0.427 38.028 38.460 -0.009 0.000 0.976 462 Y HN 0.554 nan 8.280 nan 0.000 0.505 463 C N -0.027 119.273 119.300 -0.000 0.000 2.446 463 C HA -0.089 4.370 4.460 -0.001 0.000 0.279 463 C C 2.656 177.511 174.990 -0.225 0.000 1.366 463 C CA 0.387 59.349 59.018 -0.093 0.000 1.763 463 C CB -1.296 26.436 27.740 -0.013 0.000 1.929 463 C HN 0.587 nan 8.230 nan 0.000 0.509 464 I N 1.298 121.735 120.570 -0.221 0.000 2.252 464 I HA -0.104 4.066 4.170 -0.001 0.000 0.245 464 I C 2.093 178.137 176.117 -0.122 0.000 1.102 464 I CA 1.653 62.861 61.300 -0.154 0.000 1.385 464 I CB -1.468 36.481 38.000 -0.084 0.000 1.064 464 I HN 0.296 nan 8.210 nan 0.000 0.414 465 D N 0.795 121.117 120.400 -0.130 0.000 2.117 465 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 465 D C 2.189 178.380 176.300 -0.181 0.000 0.987 465 D CA 0.854 54.810 54.000 -0.073 0.000 0.829 465 D CB -0.272 40.547 40.800 0.033 0.000 0.961 465 D HN 0.180 nan 8.370 nan 0.000 0.460 466 L N 0.630 121.657 121.223 -0.327 0.000 2.012 466 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 466 L C 2.104 178.820 176.870 -0.257 0.000 1.073 466 L CA 1.411 56.037 54.840 -0.357 0.000 0.748 466 L CB -0.804 40.935 42.059 -0.533 0.000 0.891 466 L HN 0.035 nan 8.230 nan 0.000 0.431 467 L N -0.124 120.936 121.223 -0.272 0.000 2.042 467 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 467 L C 2.732 179.416 176.870 -0.311 0.000 1.076 467 L CA 2.052 56.704 54.840 -0.313 0.000 0.749 467 L CB -0.827 40.976 42.059 -0.427 0.000 0.893 467 L HN 0.398 nan 8.230 nan 0.000 0.432 468 R N -0.741 119.653 120.500 -0.177 0.000 2.081 468 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 468 R C 2.110 178.356 176.300 -0.090 0.000 1.131 468 R CA 1.609 57.684 56.100 -0.042 0.000 0.960 468 R CB -0.142 30.182 30.300 0.039 0.000 0.856 468 R HN 0.447 nan 8.270 nan 0.000 0.436 469 E N 0.704 120.844 120.200 -0.101 0.000 2.106 469 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 469 E C 2.153 178.694 176.600 -0.100 0.000 0.984 469 E CA 0.945 57.294 56.400 -0.085 0.000 0.806 469 E CB -0.185 29.470 29.700 -0.075 0.000 0.750 469 E HN 0.420 nan 8.360 nan 0.000 0.458 470 L N 1.381 122.538 121.223 -0.110 0.000 2.042 470 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 470 L C 2.743 179.474 176.870 -0.231 0.000 1.076 470 L CA 1.598 56.408 54.840 -0.050 0.000 0.749 470 L CB -0.649 41.453 42.059 0.073 0.000 0.893 470 L HN 0.161 nan 8.230 nan 0.000 0.432 471 S N -1.579 113.797 115.700 -0.541 0.000 2.402 471 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 471 S C 1.920 176.254 174.600 -0.443 0.000 1.021 471 S CA 1.614 59.203 58.200 -1.018 0.000 0.974 471 S CB -0.599 62.187 63.200 -0.690 0.000 0.800 471 S HN 0.350 nan 8.310 nan 0.000 0.484 472 T N 2.306 116.726 114.554 -0.223 0.000 2.821 472 T HA 0.163 4.513 4.350 -0.001 0.000 0.267 472 T C 1.674 176.324 174.700 -0.084 0.000 1.046 472 T CA 1.480 63.511 62.100 -0.116 0.000 1.139 472 T CB -0.363 68.465 68.868 -0.067 0.000 0.871 472 T HN 0.428 nan 8.240 nan 0.000 0.454 473 I N 0.146 120.672 120.570 -0.072 0.000 2.333 473 I HA 0.017 4.186 4.170 -0.001 0.000 0.246 473 I C 1.909 178.031 176.117 0.010 0.000 1.106 473 I CA 1.086 62.376 61.300 -0.017 0.000 1.411 473 I CB -0.064 37.941 38.000 0.008 0.000 1.082 473 I HN 0.168 nan 8.210 nan 0.000 0.420 474 L N -0.206 121.026 121.223 0.015 0.000 2.513 474 L HA 0.271 4.611 4.340 -0.001 0.000 0.222 474 L C 1.431 178.381 176.870 0.133 0.000 1.096 474 L CA 0.591 55.514 54.840 0.139 0.000 0.857 474 L CB -0.077 42.200 42.059 0.364 0.000 1.026 474 L HN 0.452 nan 8.230 nan 0.000 0.469 475 G N 1.039 109.825 108.800 -0.024 0.000 2.132 475 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.228 475 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.228 475 G C 0.083 175.027 174.900 0.074 0.000 1.000 475 G CA 0.178 45.279 45.100 0.001 0.000 0.693 475 G HN 0.307 nan 8.290 nan 0.000 0.515 476 F N 0.840 120.854 119.950 0.105 0.000 2.403 476 F HA 0.883 5.409 4.527 -0.001 0.000 0.326 476 F C 0.562 176.437 175.800 0.126 0.000 1.081 476 F CA -0.788 57.277 58.000 0.108 0.000 1.041 476 F CB 0.785 39.838 39.000 0.089 0.000 1.234 476 F HN 0.300 nan 8.300 nan 0.000 0.503 477 T N -0.260 114.494 114.554 0.335 0.000 2.944 477 T HA 0.747 5.096 4.350 -0.001 0.000 0.284 477 T C -1.184 173.741 174.700 0.374 0.000 1.010 477 T CA -0.556 61.657 62.100 0.189 0.000 1.025 477 T CB 1.609 70.497 68.868 0.034 0.000 1.079 477 T HN 0.996 nan 8.240 nan 0.000 0.516 478 Y N -2.099 118.290 120.300 0.147 0.000 2.624 478 Y HA 0.742 5.291 4.550 -0.001 0.000 0.334 478 Y C -1.117 174.817 175.900 0.058 0.000 1.155 478 Y CA -1.284 56.885 58.100 0.115 0.000 1.046 478 Y CB 1.470 40.044 38.460 0.189 0.000 1.316 478 Y HN 0.883 nan 8.280 nan 0.000 0.457 479 E N 2.648 122.964 120.200 0.194 0.000 2.216 479 E HA 0.489 4.839 4.350 -0.001 0.000 0.260 479 E C -1.565 175.119 176.600 0.140 0.000 0.880 479 E CA -0.738 55.735 56.400 0.123 0.000 0.765 479 E CB 1.330 31.068 29.700 0.064 0.000 1.174 479 E HN 0.758 nan 8.360 nan 0.000 0.417 480 I N 4.393 125.053 120.570 0.150 0.000 2.496 480 I HA 0.240 4.409 4.170 -0.001 0.000 0.285 480 I C 0.298 176.381 176.117 -0.058 0.000 1.080 480 I CA 0.058 61.337 61.300 -0.034 0.000 1.404 480 I CB 0.625 38.491 38.000 -0.223 0.000 1.403 480 I HN 0.355 nan 8.210 nan 0.000 0.539 481 R N 6.532 126.960 120.500 -0.121 0.000 2.502 481 R HA 0.504 4.844 4.340 -0.001 0.000 0.300 481 R C -1.150 175.077 176.300 -0.122 0.000 0.984 481 R CA -0.910 55.155 56.100 -0.058 0.000 0.882 481 R CB 1.869 32.160 30.300 -0.016 0.000 1.180 481 R HN 0.527 nan 8.270 nan 0.000 0.444 482 L N 2.754 123.933 121.223 -0.073 0.000 2.453 482 L HA 0.098 4.437 4.340 -0.001 0.000 0.272 482 L C 0.753 177.588 176.870 -0.058 0.000 1.182 482 L CA -0.188 54.599 54.840 -0.088 0.000 0.858 482 L CB 0.775 42.841 42.059 0.013 0.000 1.120 482 L HN 0.350 nan 8.230 nan 0.000 0.474 483 V N 4.676 124.533 119.914 -0.096 0.000 2.599 483 V HA -0.069 4.050 4.120 -0.001 0.000 0.300 483 V C 1.339 177.413 176.094 -0.032 0.000 1.034 483 V CA 0.369 62.626 62.300 -0.072 0.000 1.115 483 V CB 0.793 32.552 31.823 -0.106 0.000 0.934 483 V HN 0.879 nan 8.190 nan 0.000 0.485 484 E N 3.246 123.440 120.200 -0.009 0.000 2.077 484 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 484 E C 1.348 177.957 176.600 0.015 0.000 0.989 484 E CA 1.603 58.010 56.400 0.013 0.000 0.800 484 E CB -0.001 29.711 29.700 0.019 0.000 0.746 484 E HN 1.042 nan 8.360 nan 0.000 0.452 485 D N -0.583 119.824 120.400 0.012 0.000 2.349 485 D HA -0.009 4.631 4.640 -0.001 0.000 0.224 485 D C 1.188 177.498 176.300 0.016 0.000 1.029 485 D CA 0.797 54.810 54.000 0.022 0.000 0.879 485 D CB -0.068 40.752 40.800 0.034 0.000 0.906 485 D HN 0.204 nan 8.370 nan 0.000 0.528 486 G N 0.188 108.981 108.800 -0.012 0.000 2.198 486 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 486 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 486 G C -0.005 174.870 174.900 -0.042 0.000 1.025 486 G CA 0.485 45.565 45.100 -0.032 0.000 0.769 486 G HN 0.512 nan 8.290 nan 0.000 0.507 487 K N -1.705 118.672 120.400 -0.039 0.000 2.267 487 K HA 0.602 4.922 4.320 -0.001 0.000 0.246 487 K C 0.601 177.175 176.600 -0.043 0.000 0.954 487 K CA -1.099 55.202 56.287 0.023 0.000 0.824 487 K CB 1.272 33.830 32.500 0.096 0.000 1.167 487 K HN -0.002 nan 8.250 nan 0.000 0.431 488 Y N 0.589 120.931 120.300 0.070 0.000 2.153 488 Y HA 0.072 4.622 4.550 -0.001 0.000 0.289 488 Y C 1.157 177.126 175.900 0.115 0.000 1.119 488 Y CA 1.221 59.362 58.100 0.069 0.000 1.116 488 Y CB 0.462 38.964 38.460 0.070 0.000 1.004 488 Y HN 0.778 nan 8.280 nan 0.000 0.501 489 G N -0.871 108.134 108.800 0.341 0.000 2.196 489 G HA2 0.487 4.447 3.960 -0.001 0.000 0.215 489 G HA3 0.487 4.447 3.960 -0.001 0.000 0.215 489 G C -1.771 173.401 174.900 0.453 0.000 1.640 489 G CA -0.473 44.853 45.100 0.378 0.000 0.946 489 G HN 0.447 nan 8.290 nan 0.000 0.710 490 A N 1.805 124.822 122.820 0.329 0.000 2.566 490 A HA 0.918 5.237 4.320 -0.001 0.000 0.292 490 A C -0.423 176.884 177.584 -0.462 0.000 1.112 490 A CA -0.578 51.463 52.037 0.007 0.000 0.707 490 A CB 2.017 21.020 19.000 0.005 0.000 1.302 490 A HN 1.058 nan 8.150 nan 0.000 0.409 491 Q N 0.844 120.042 119.800 -1.003 0.000 2.241 491 Q HA 0.265 4.605 4.340 -0.001 0.000 0.254 491 Q C -0.855 174.863 176.000 -0.469 0.000 0.917 491 Q CA -0.558 54.583 55.803 -1.103 0.000 0.919 491 Q CB 1.037 28.910 28.738 -1.442 0.000 1.237 491 Q HN 0.782 nan 8.270 nan 0.000 0.434 492 D N 2.811 123.024 120.400 -0.310 0.000 2.390 492 D HA -0.060 4.579 4.640 -0.001 0.000 0.249 492 D C -0.015 176.207 176.300 -0.129 0.000 1.144 492 D CA -0.066 53.843 54.000 -0.152 0.000 0.880 492 D CB 1.088 41.836 40.800 -0.087 0.000 1.182 492 D HN 0.643 nan 8.370 nan 0.000 0.451 493 D N 2.906 123.259 120.400 -0.077 0.000 2.104 493 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 493 D C 1.988 178.266 176.300 -0.037 0.000 0.994 493 D CA 1.120 55.090 54.000 -0.051 0.000 0.830 493 D CB 0.258 41.051 40.800 -0.011 0.000 0.959 493 D HN 0.277 nan 8.370 nan 0.000 0.452 494 V N 2.037 121.936 119.914 -0.026 0.000 2.256 494 V HA -0.181 3.939 4.120 -0.001 0.000 0.240 494 V C 1.777 177.861 176.094 -0.017 0.000 1.036 494 V CA 1.901 64.193 62.300 -0.014 0.000 1.008 494 V CB -0.599 31.221 31.823 -0.006 0.000 0.648 494 V HN 0.220 nan 8.190 nan 0.000 0.453 495 N N 0.561 119.248 118.700 -0.021 0.000 2.280 495 N HA 0.163 4.903 4.740 -0.001 0.000 0.192 495 N C 1.363 176.861 175.510 -0.021 0.000 1.109 495 N CA 0.786 53.828 53.050 -0.013 0.000 0.855 495 N CB 0.302 38.786 38.487 -0.004 0.000 0.974 495 N HN 0.537 nan 8.380 nan 0.000 0.482 496 G N -0.219 108.548 108.800 -0.055 0.000 2.179 496 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 496 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 496 G C -0.489 174.364 174.900 -0.079 0.000 1.010 496 G CA 0.219 45.270 45.100 -0.082 0.000 0.736 496 G HN 0.407 nan 8.290 nan 0.000 0.513 497 Q N -1.182 118.580 119.800 -0.063 0.000 2.259 497 Q HA 0.534 4.873 4.340 -0.001 0.000 0.246 497 Q C 0.176 176.145 176.000 -0.050 0.000 0.920 497 Q CA -0.349 55.460 55.803 0.010 0.000 0.895 497 Q CB 0.898 29.658 28.738 0.037 0.000 1.220 497 Q HN 0.445 nan 8.270 nan 0.000 0.439 498 W N 1.867 123.182 121.300 0.026 0.000 2.436 498 W HA 0.257 4.916 4.660 -0.001 0.000 0.347 498 W C 0.673 177.210 176.519 0.029 0.000 1.136 498 W CA -0.104 57.259 57.345 0.031 0.000 1.286 498 W CB 0.767 30.243 29.460 0.026 0.000 1.253 498 W HN 0.668 nan 8.180 nan 0.000 0.617 499 N N 0.209 119.098 118.700 0.316 0.000 3.091 499 N HA 0.776 5.515 4.740 -0.001 0.000 0.329 499 N C 0.331 175.959 175.510 0.197 0.000 1.430 499 N CA -0.062 53.106 53.050 0.197 0.000 0.755 499 N CB 0.147 38.709 38.487 0.126 0.000 1.626 499 N HN 0.749 nan 8.380 nan 0.000 0.614 500 G N -0.492 108.378 108.800 0.117 0.000 2.601 500 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.252 500 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.252 500 G C 0.611 175.530 174.900 0.031 0.000 1.294 500 G CA 0.504 45.649 45.100 0.074 0.000 0.912 500 G HN 0.668 nan 8.290 nan 0.000 0.574 501 M N -0.445 119.149 119.600 -0.011 0.000 2.229 501 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 501 M C 2.769 179.031 176.300 -0.063 0.000 1.063 501 M CA 1.813 57.078 55.300 -0.057 0.000 1.114 501 M CB -0.445 32.101 32.600 -0.089 0.000 1.387 501 M HN 0.380 nan 8.290 nan 0.000 0.420 502 V N 0.227 120.124 119.914 -0.029 0.000 2.287 502 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 502 V C 2.407 178.413 176.094 -0.147 0.000 1.053 502 V CA 2.043 64.253 62.300 -0.150 0.000 1.027 502 V CB -0.771 30.932 31.823 -0.200 0.000 0.646 502 V HN 0.429 nan 8.190 nan 0.000 0.447 503 R N 0.682 121.186 120.500 0.007 0.000 2.096 503 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 503 R C 2.097 178.394 176.300 -0.005 0.000 1.127 503 R CA 1.674 57.801 56.100 0.044 0.000 0.968 503 R CB -0.523 29.857 30.300 0.133 0.000 0.861 503 R HN 0.633 nan 8.270 nan 0.000 0.440 504 E N 0.037 120.223 120.200 -0.024 0.000 2.110 504 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 504 E C 1.970 178.531 176.600 -0.065 0.000 0.988 504 E CA 1.490 57.868 56.400 -0.037 0.000 0.804 504 E CB -0.152 29.517 29.700 -0.052 0.000 0.745 504 E HN 0.357 nan 8.360 nan 0.000 0.458 505 L N 0.630 121.783 121.223 -0.116 0.000 2.044 505 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 505 L C 2.515 179.321 176.870 -0.107 0.000 1.075 505 L CA 0.770 55.511 54.840 -0.165 0.000 0.747 505 L CB -0.353 41.561 42.059 -0.241 0.000 0.903 505 L HN 0.112 nan 8.230 nan 0.000 0.435 506 I N 0.214 120.724 120.570 -0.101 0.000 2.194 506 I HA -0.318 3.852 4.170 -0.001 0.000 0.246 506 I C 1.494 177.670 176.117 0.099 0.000 1.093 506 I CA 1.340 62.619 61.300 -0.035 0.000 1.355 506 I CB -0.329 37.614 38.000 -0.096 0.000 1.046 506 I HN 0.283 nan 8.210 nan 0.000 0.413 507 D N -0.684 119.759 120.400 0.071 0.000 2.349 507 D HA -0.020 4.619 4.640 -0.001 0.000 0.224 507 D C 0.392 176.789 176.300 0.162 0.000 1.029 507 D CA 0.393 54.439 54.000 0.078 0.000 0.879 507 D CB -0.219 40.606 40.800 0.042 0.000 0.906 507 D HN 0.371 nan 8.370 nan 0.000 0.528 508 H N -0.924 118.112 119.070 -0.057 0.000 2.862 508 H HA -0.173 4.383 4.556 -0.001 0.000 0.290 508 H C 0.934 176.234 175.328 -0.046 0.000 1.211 508 H CA 0.575 56.591 56.048 -0.054 0.000 1.140 508 H CB -0.900 28.838 29.762 -0.041 0.000 1.341 508 H HN 0.257 nan 8.280 nan 0.000 0.392 509 K N 0.016 120.438 120.400 0.037 0.000 2.365 509 K HA 0.324 4.643 4.320 -0.001 0.000 0.197 509 K C 0.945 177.524 176.600 -0.036 0.000 1.042 509 K CA 0.827 57.117 56.287 0.004 0.000 0.987 509 K CB 0.714 33.214 32.500 0.001 0.000 0.779 509 K HN 0.295 nan 8.250 nan 0.000 0.484 510 A N 0.436 123.210 122.820 -0.077 0.000 2.498 510 A HA 0.292 4.612 4.320 -0.001 0.000 0.298 510 A C -0.586 176.894 177.584 -0.173 0.000 1.075 510 A CA -0.778 51.190 52.037 -0.116 0.000 0.714 510 A CB 1.306 20.232 19.000 -0.124 0.000 1.299 510 A HN -0.055 nan 8.150 nan 0.000 0.407 511 D N -0.037 120.244 120.400 -0.199 0.000 2.277 511 D HA 0.178 4.818 4.640 -0.001 0.000 0.209 511 D C 0.098 176.220 176.300 -0.296 0.000 0.970 511 D CA 1.238 55.082 54.000 -0.259 0.000 0.874 511 D CB 0.314 40.932 40.800 -0.302 0.000 0.982 511 D HN 0.427 nan 8.370 nan 0.000 0.504 512 L N -0.062 120.990 121.223 -0.284 0.000 2.393 512 L HA 0.601 4.941 4.340 -0.001 0.000 0.260 512 L C -0.981 175.763 176.870 -0.211 0.000 1.002 512 L CA -1.098 53.581 54.840 -0.268 0.000 0.818 512 L CB 2.484 44.347 42.059 -0.328 0.000 1.369 512 L HN -0.256 nan 8.230 nan 0.000 0.412 513 A N 1.990 124.703 122.820 -0.177 0.000 2.291 513 A HA 0.735 5.054 4.320 -0.001 0.000 0.311 513 A C -0.843 176.687 177.584 -0.091 0.000 1.224 513 A CA -0.449 51.504 52.037 -0.140 0.000 0.821 513 A CB 1.114 20.040 19.000 -0.125 0.000 1.172 513 A HN 0.361 nan 8.150 nan 0.000 0.494 514 V N 2.276 122.118 119.914 -0.121 0.000 2.304 514 V HA 0.759 4.878 4.120 -0.001 0.000 0.278 514 V C 0.316 176.353 176.094 -0.095 0.000 1.018 514 V CA 0.511 62.751 62.300 -0.099 0.000 0.814 514 V CB 0.290 32.003 31.823 -0.183 0.000 1.021 514 V HN 1.424 nan 8.190 nan 0.000 0.440 515 A N 6.499 129.320 122.820 0.001 0.000 2.540 515 A HA 0.830 5.149 4.320 -0.001 0.000 0.291 515 A C -3.059 174.486 177.584 -0.065 0.000 1.083 515 A CA -0.984 51.021 52.037 -0.054 0.000 0.650 515 A CB 1.564 20.500 19.000 -0.107 0.000 1.292 515 A HN 0.416 nan 8.150 nan 0.000 0.435 516 P HA 0.300 nan 4.420 nan 0.000 0.230 516 P C -0.846 175.980 177.300 -0.789 0.000 1.791 516 P CA 0.204 62.559 63.100 -1.242 0.000 1.020 516 P CB -0.378 30.248 31.700 -1.791 0.000 1.977 517 L N 1.861 122.933 121.223 -0.253 0.000 2.255 517 L HA 0.570 4.910 4.340 -0.001 0.000 0.289 517 L C 0.067 177.031 176.870 0.157 0.000 1.046 517 L CA -0.804 54.098 54.840 0.103 0.000 0.816 517 L CB 0.867 43.080 42.059 0.256 0.000 1.197 517 L HN 0.140 nan 8.230 nan 0.000 0.427 518 A N 6.141 129.039 122.820 0.131 0.000 2.450 518 A HA 0.391 4.710 4.320 -0.001 0.000 0.255 518 A C 0.103 177.524 177.584 -0.270 0.000 1.096 518 A CA -0.263 51.785 52.037 0.018 0.000 0.778 518 A CB -0.304 18.690 19.000 -0.010 0.000 1.031 518 A HN 0.735 nan 8.150 nan 0.000 0.494 519 I N 3.261 123.489 120.570 -0.570 0.000 2.421 519 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 519 I C 0.883 176.730 176.117 -0.450 0.000 1.089 519 I CA 0.400 61.078 61.300 -1.037 0.000 1.354 519 I CB 0.382 37.870 38.000 -0.854 0.000 1.413 519 I HN 0.787 nan 8.210 nan 0.000 0.513 520 T N 1.851 116.246 114.554 -0.265 0.000 2.916 520 T HA 0.262 4.612 4.350 -0.001 0.000 0.292 520 T C 0.676 175.432 174.700 0.093 0.000 1.055 520 T CA -0.653 61.436 62.100 -0.019 0.000 1.009 520 T CB 1.415 70.329 68.868 0.075 0.000 1.118 520 T HN 0.484 nan 8.240 nan 0.000 0.497 521 Y N 2.393 122.704 120.300 0.019 0.000 2.081 521 Y HA -0.170 4.380 4.550 -0.001 0.000 0.280 521 Y C 2.411 178.372 175.900 0.102 0.000 1.163 521 Y CA 2.812 60.939 58.100 0.046 0.000 1.135 521 Y CB -0.693 37.784 38.460 0.028 0.000 0.970 521 Y HN 0.526 nan 8.280 nan 0.000 0.498 522 V N -0.971 119.148 119.914 0.343 0.000 2.515 522 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 522 V C 2.196 178.459 176.094 0.282 0.000 1.058 522 V CA 2.029 64.525 62.300 0.326 0.000 1.064 522 V CB -0.829 31.237 31.823 0.405 0.000 0.675 522 V HN 0.334 nan 8.190 nan 0.000 0.461 523 R N 0.305 120.957 120.500 0.252 0.000 2.090 523 R HA -0.084 4.256 4.340 -0.001 0.000 0.228 523 R C 2.385 178.730 176.300 0.074 0.000 1.110 523 R CA 1.542 57.705 56.100 0.104 0.000 0.973 523 R CB -0.350 30.131 30.300 0.303 0.000 0.869 523 R HN 0.557 nan 8.270 nan 0.000 0.440 524 E N 0.939 121.230 120.200 0.153 0.000 2.265 524 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 524 E C 1.319 177.883 176.600 -0.061 0.000 0.996 524 E CA 1.116 57.577 56.400 0.101 0.000 0.832 524 E CB 0.158 29.892 29.700 0.058 0.000 0.756 524 E HN 0.010 nan 8.360 nan 0.000 0.491 525 K N -0.480 119.851 120.400 -0.115 0.000 2.211 525 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 525 K C 1.875 178.421 176.600 -0.091 0.000 1.050 525 K CA 1.400 57.616 56.287 -0.118 0.000 0.945 525 K CB 0.029 32.476 32.500 -0.088 0.000 0.732 525 K HN 0.324 nan 8.250 nan 0.000 0.451 526 V N -2.067 117.758 119.914 -0.149 0.000 3.612 526 V HA 0.299 4.418 4.120 -0.001 0.000 0.268 526 V C 0.959 176.891 176.094 -0.271 0.000 1.365 526 V CA -0.361 61.809 62.300 -0.215 0.000 1.044 526 V CB -0.326 31.280 31.823 -0.361 0.000 0.820 526 V HN 0.136 nan 8.190 nan 0.000 0.444 527 I N -2.879 117.507 120.570 -0.305 0.000 3.239 527 I HA 0.773 4.942 4.170 -0.001 0.000 0.314 527 I C -1.354 174.578 176.117 -0.308 0.000 1.126 527 I CA -0.827 60.265 61.300 -0.347 0.000 0.973 527 I CB 2.064 39.756 38.000 -0.512 0.000 1.252 527 I HN -0.195 nan 8.210 nan 0.000 0.463 528 D N 0.944 121.145 120.400 -0.332 0.000 2.272 528 D HA 0.611 5.250 4.640 -0.001 0.000 0.247 528 D C -1.431 174.653 176.300 -0.361 0.000 0.990 528 D CA 0.157 54.027 54.000 -0.217 0.000 0.931 528 D CB 2.123 42.855 40.800 -0.114 0.000 1.195 528 D HN 0.336 nan 8.370 nan 0.000 0.477 529 F N 0.084 120.010 119.950 -0.039 0.000 2.565 529 F HA 0.216 4.743 4.527 -0.000 0.000 0.313 529 F C 0.881 176.684 175.800 0.006 0.000 1.091 529 F CA -0.882 57.109 58.000 -0.015 0.000 0.915 529 F CB 1.633 40.623 39.000 -0.017 0.000 1.208 529 F HN 0.142 nan 8.300 nan 0.000 0.453 530 S N 1.860 117.704 115.700 0.239 0.000 2.587 530 S HA 0.283 4.752 4.470 -0.001 0.000 0.260 530 S C -0.024 174.675 174.600 0.164 0.000 1.353 530 S CA -0.819 57.489 58.200 0.180 0.000 0.995 530 S CB 0.469 63.782 63.200 0.190 0.000 0.912 530 S HN 0.594 nan 8.310 nan 0.000 0.568 531 K N 1.231 121.700 120.400 0.115 0.000 2.336 531 K HA 0.225 4.544 4.320 -0.001 0.000 0.262 531 K C -2.429 174.217 176.600 0.077 0.000 0.992 531 K CA -1.252 55.078 56.287 0.071 0.000 0.927 531 K CB -0.333 32.201 32.500 0.057 0.000 0.956 531 K HN 0.480 nan 8.250 nan 0.000 0.495 532 P HA -0.006 nan 4.420 nan 0.000 0.275 532 P C -0.219 177.100 177.300 0.031 0.000 1.227 532 P CA -0.013 63.037 63.100 -0.083 0.000 0.781 532 P CB 0.205 31.809 31.700 -0.160 0.000 0.906 533 F N 0.562 120.581 119.950 0.116 0.000 2.746 533 F HA 0.495 5.021 4.527 -0.001 0.000 0.297 533 F C 0.502 176.393 175.800 0.151 0.000 1.113 533 F CA -0.160 57.932 58.000 0.154 0.000 1.367 533 F CB 0.104 39.236 39.000 0.221 0.000 1.111 533 F HN 0.107 nan 8.300 nan 0.000 0.590 534 M N 0.457 119.965 119.600 -0.153 0.000 2.465 534 M HA 0.458 4.938 4.480 -0.001 0.000 0.284 534 M C -1.678 174.429 176.300 -0.321 0.000 1.212 534 M CA -0.237 54.984 55.300 -0.131 0.000 0.910 534 M CB 2.299 34.883 32.600 -0.027 0.000 1.725 534 M HN -0.070 nan 8.290 nan 0.000 0.477 535 T N 4.796 119.189 114.554 -0.268 0.000 2.885 535 T HA 0.889 5.238 4.350 -0.001 0.000 0.285 535 T C -0.918 173.590 174.700 -0.319 0.000 1.019 535 T CA -0.657 61.265 62.100 -0.298 0.000 1.010 535 T CB 1.502 70.255 68.868 -0.191 0.000 1.022 535 T HN 0.674 nan 8.240 nan 0.000 0.466 536 L N -0.754 120.262 121.223 -0.346 0.000 2.963 536 L HA 1.038 5.378 4.340 -0.001 0.000 0.273 536 L C -0.612 176.097 176.870 -0.268 0.000 1.078 536 L CA -1.102 53.552 54.840 -0.311 0.000 0.970 536 L CB 1.303 43.099 42.059 -0.439 0.000 1.564 536 L HN 0.851 nan 8.230 nan 0.000 0.381 537 G N -0.316 108.347 108.800 -0.228 0.000 2.677 537 G HA2 0.628 4.588 3.960 -0.001 0.000 0.291 537 G HA3 0.628 4.588 3.960 -0.001 0.000 0.291 537 G C -1.478 173.282 174.900 -0.233 0.000 1.435 537 G CA -0.972 43.982 45.100 -0.244 0.000 0.826 537 G HN 0.704 nan 8.290 nan 0.000 0.491 538 I N 1.160 121.539 120.570 -0.318 0.000 2.648 538 I HA 0.383 4.553 4.170 -0.001 0.000 0.284 538 I C 0.863 176.848 176.117 -0.220 0.000 1.153 538 I CA 0.649 61.769 61.300 -0.300 0.000 1.426 538 I CB 1.347 39.052 38.000 -0.491 0.000 1.381 538 I HN 0.452 nan 8.210 nan 0.000 0.571 539 S N 5.603 121.223 115.700 -0.135 0.000 2.880 539 S HA 0.676 5.146 4.470 -0.001 0.000 0.308 539 S C -1.014 173.556 174.600 -0.051 0.000 1.195 539 S CA -0.664 57.487 58.200 -0.081 0.000 0.866 539 S CB 1.093 64.265 63.200 -0.047 0.000 1.254 539 S HN 0.380 nan 8.310 nan 0.000 0.571 540 I N 2.219 122.779 120.570 -0.016 0.000 2.433 540 I HA 0.485 4.654 4.170 -0.001 0.000 0.292 540 I C -1.105 175.056 176.117 0.074 0.000 1.001 540 I CA -0.696 60.604 61.300 -0.001 0.000 1.119 540 I CB 1.790 39.772 38.000 -0.030 0.000 1.289 540 I HN 0.413 nan 8.210 nan 0.000 0.438 541 L N 8.086 129.390 121.223 0.135 0.000 2.272 541 L HA 0.537 4.877 4.340 -0.001 0.000 0.289 541 L C -1.271 175.780 176.870 0.301 0.000 1.032 541 L CA 0.197 55.167 54.840 0.217 0.000 0.810 541 L CB 0.589 42.821 42.059 0.288 0.000 1.205 541 L HN 0.506 nan 8.230 nan 0.000 0.422 542 Y N 3.963 124.315 120.300 0.087 0.000 2.974 542 Y HA 0.589 5.139 4.550 -0.001 0.000 0.310 542 Y C -0.611 175.328 175.900 0.065 0.000 1.551 542 Y CA -1.400 56.745 58.100 0.075 0.000 1.084 542 Y CB 1.289 39.773 38.460 0.039 0.000 1.446 542 Y HN 0.564 nan 8.280 nan 0.000 0.472 543 R N 1.786 121.961 120.500 -0.541 0.000 2.528 543 R HA 0.429 4.769 4.340 -0.001 0.000 0.271 543 R C -0.557 175.602 176.300 -0.235 0.000 1.056 543 R CA -0.908 54.965 56.100 -0.379 0.000 1.117 543 R CB 0.974 30.982 30.300 -0.487 0.000 1.085 543 R HN 0.499 nan 8.270 nan 0.000 0.530 668 I N 1.534 122.165 120.570 0.101 0.000 2.396 668 I HA 0.190 4.360 4.170 -0.001 0.000 0.289 668 I C 0.476 176.625 176.117 0.054 0.000 1.056 668 I CA 0.393 61.725 61.300 0.054 0.000 1.365 668 I CB 1.218 39.235 38.000 0.030 0.000 1.407 668 I HN 0.000 nan 8.210 nan 0.000 0.509 669 D N 2.981 123.389 120.400 0.013 0.000 2.520 669 D HA 0.114 4.753 4.640 -0.001 0.000 0.223 669 D C -0.033 176.267 176.300 -0.000 0.000 1.186 669 D CA 0.316 54.326 54.000 0.017 0.000 0.821 669 D CB 0.803 41.612 40.800 0.015 0.000 1.072 669 D HN 0.628 nan 8.370 nan 0.000 0.518 670 S N -1.944 113.742 115.700 -0.024 0.000 2.615 670 S HA 0.599 5.068 4.470 -0.001 0.000 0.268 670 S C 0.949 175.515 174.600 -0.057 0.000 1.146 670 S CA -0.237 57.949 58.200 -0.023 0.000 0.818 670 S CB 0.977 64.170 63.200 -0.012 0.000 1.111 670 S HN -0.114 nan 8.310 nan 0.000 0.465 671 A N 0.883 123.696 122.820 -0.013 0.000 1.940 671 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 671 A C 1.726 179.269 177.584 -0.070 0.000 1.176 671 A CA 2.375 54.403 52.037 -0.016 0.000 0.631 671 A CB -1.357 17.776 19.000 0.222 0.000 0.814 671 A HN 0.905 nan 8.150 nan 0.000 0.446 672 D N 0.035 120.412 120.400 -0.039 0.000 2.123 672 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 672 D C 1.333 177.578 176.300 -0.092 0.000 0.992 672 D CA 1.481 55.442 54.000 -0.065 0.000 0.833 672 D CB -0.247 40.520 40.800 -0.054 0.000 0.954 672 D HN 0.387 nan 8.370 nan 0.000 0.455 673 D N -0.296 120.048 120.400 -0.093 0.000 2.123 673 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 673 D C 2.313 178.514 176.300 -0.166 0.000 0.992 673 D CA 0.479 54.418 54.000 -0.102 0.000 0.833 673 D CB -0.303 40.449 40.800 -0.080 0.000 0.954 673 D HN 0.307 nan 8.370 nan 0.000 0.455 674 L N 0.545 121.607 121.223 -0.268 0.000 2.046 674 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 674 L C 2.519 179.138 176.870 -0.418 0.000 1.077 674 L CA 1.124 55.692 54.840 -0.454 0.000 0.747 674 L CB -0.419 41.159 42.059 -0.802 0.000 0.896 674 L HN -0.018 nan 8.230 nan 0.000 0.432 675 A N -0.200 122.429 122.820 -0.318 0.000 1.972 675 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 675 A C 2.107 179.646 177.584 -0.074 0.000 1.169 675 A CA 1.374 53.317 52.037 -0.156 0.000 0.635 675 A CB -0.299 18.663 19.000 -0.063 0.000 0.810 675 A HN 0.312 nan 8.150 nan 0.000 0.446 676 K N -0.590 119.760 120.400 -0.082 0.000 2.505 676 K HA 0.037 4.357 4.320 -0.001 0.000 0.192 676 K C 0.019 176.599 176.600 -0.033 0.000 1.025 676 K CA 0.403 56.664 56.287 -0.043 0.000 1.086 676 K CB 0.027 32.502 32.500 -0.041 0.000 0.840 676 K HN 0.844 nan 8.250 nan 0.000 0.514 677 Q N -2.172 117.597 119.800 -0.051 0.000 2.626 677 Q HA 0.245 4.585 4.340 -0.001 0.000 0.300 677 Q C 0.161 176.139 176.000 -0.037 0.000 0.988 677 Q CA -0.879 54.907 55.803 -0.028 0.000 0.761 677 Q CB 1.095 29.814 28.738 -0.032 0.000 1.494 677 Q HN -0.038 nan 8.270 nan 0.000 0.439 678 T N -4.236 110.329 114.554 0.018 0.000 3.080 678 T HA 0.231 4.581 4.350 -0.001 0.000 0.280 678 T C 1.035 175.804 174.700 0.115 0.000 0.926 678 T CA 0.175 62.327 62.100 0.086 0.000 0.883 678 T CB 0.052 69.043 68.868 0.206 0.000 1.194 678 T HN 0.604 nan 8.240 nan 0.000 0.541 679 K N 1.363 121.806 120.400 0.072 0.000 2.057 679 K HA 0.156 4.476 4.320 -0.001 0.000 0.206 679 K C 0.271 176.931 176.600 0.099 0.000 1.050 679 K CA 0.782 57.118 56.287 0.082 0.000 0.935 679 K CB -0.182 32.357 32.500 0.063 0.000 0.715 679 K HN 0.457 nan 8.250 nan 0.000 0.439 680 I N 2.740 123.353 120.570 0.072 0.000 2.312 680 I HA 0.071 4.241 4.170 -0.001 0.000 0.291 680 I C -0.119 176.053 176.117 0.092 0.000 1.031 680 I CA -0.391 60.957 61.300 0.080 0.000 1.293 680 I CB 1.324 39.315 38.000 -0.015 0.000 1.403 680 I HN 0.152 nan 8.210 nan 0.000 0.484 681 E N 6.063 126.369 120.200 0.177 0.000 2.374 681 E HA 0.328 4.678 4.350 -0.001 0.000 0.260 681 E C -1.353 175.273 176.600 0.044 0.000 1.101 681 E CA -0.192 56.339 56.400 0.219 0.000 0.907 681 E CB 1.152 31.070 29.700 0.364 0.000 1.014 681 E HN 0.503 nan 8.360 nan 0.000 0.427 682 Y N -1.924 118.344 120.300 -0.054 0.000 2.609 682 Y HA 0.737 5.287 4.550 -0.000 0.000 0.336 682 Y C -0.210 175.649 175.900 -0.069 0.000 1.129 682 Y CA -0.913 56.946 58.100 -0.401 0.000 1.040 682 Y CB 1.416 39.640 38.460 -0.392 0.000 1.310 682 Y HN 0.590 nan 8.280 nan 0.000 0.460 683 G N 0.016 108.849 108.800 0.053 0.000 2.570 683 G HA2 0.838 4.798 3.960 -0.001 0.000 0.310 683 G HA3 0.838 4.798 3.960 -0.001 0.000 0.310 683 G C -1.936 173.140 174.900 0.293 0.000 1.266 683 G CA -0.411 44.856 45.100 0.277 0.000 0.825 683 G HN 1.500 nan 8.290 nan 0.000 0.483 684 A N -1.637 121.407 122.820 0.373 0.000 2.581 684 A HA 0.753 5.072 4.320 -0.001 0.000 0.290 684 A C -1.035 176.800 177.584 0.418 0.000 1.119 684 A CA -0.391 51.757 52.037 0.185 0.000 0.670 684 A CB 0.925 19.972 19.000 0.078 0.000 1.280 684 A HN 1.564 nan 8.150 nan 0.000 0.425 685 V N 1.642 121.748 119.914 0.321 0.000 2.572 685 V HA 0.159 4.279 4.120 -0.001 0.000 0.291 685 V C 0.798 177.039 176.094 0.245 0.000 1.039 685 V CA 0.095 62.592 62.300 0.329 0.000 1.055 685 V CB 0.833 32.820 31.823 0.273 0.000 0.969 685 V HN 0.874 nan 8.190 nan 0.000 0.482 686 E N 3.701 124.041 120.200 0.234 0.000 2.384 686 E HA 0.042 4.392 4.350 -0.001 0.000 0.266 686 E C -0.052 176.660 176.600 0.186 0.000 1.012 686 E CA -0.129 56.393 56.400 0.203 0.000 0.901 686 E CB 0.253 30.056 29.700 0.171 0.000 0.967 686 E HN 0.782 nan 8.360 nan 0.000 0.435 687 D N 1.669 122.168 120.400 0.164 0.000 2.981 687 D HA -0.144 4.496 4.640 -0.001 0.000 0.223 687 D C -0.246 176.163 176.300 0.181 0.000 1.151 687 D CA 1.309 55.399 54.000 0.150 0.000 0.827 687 D CB -1.404 39.483 40.800 0.146 0.000 1.101 687 D HN 0.519 nan 8.370 nan 0.000 0.426 688 G N -1.511 107.377 108.800 0.148 0.000 2.932 688 G HA2 0.653 4.612 3.960 -0.001 0.000 0.283 688 G HA3 0.653 4.612 3.960 -0.001 0.000 0.283 688 G C 1.040 175.979 174.900 0.065 0.000 1.336 688 G CA -0.025 45.131 45.100 0.094 0.000 1.056 688 G HN 0.166 nan 8.290 nan 0.000 0.522 689 A N -0.934 121.896 122.820 0.017 0.000 1.969 689 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 689 A C 2.364 179.966 177.584 0.030 0.000 1.169 689 A CA 2.504 54.558 52.037 0.028 0.000 0.635 689 A CB -0.867 18.129 19.000 -0.007 0.000 0.810 689 A HN 0.558 nan 8.150 nan 0.000 0.445 690 T N -0.339 114.223 114.554 0.013 0.000 2.708 690 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 690 T C 1.964 176.813 174.700 0.249 0.000 1.037 690 T CA 1.544 63.688 62.100 0.074 0.000 1.146 690 T CB -0.293 68.586 68.868 0.019 0.000 0.865 690 T HN 0.468 nan 8.240 nan 0.000 0.435 691 M N 0.970 120.681 119.600 0.186 0.000 2.080 691 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 691 M C 2.180 178.467 176.300 -0.021 0.000 1.068 691 M CA 1.710 57.116 55.300 0.176 0.000 1.109 691 M CB -0.577 32.122 32.600 0.166 0.000 1.342 691 M HN 0.232 nan 8.290 nan 0.000 0.405 692 T N 0.319 114.862 114.554 -0.018 0.000 2.821 692 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 692 T C 1.303 175.922 174.700 -0.134 0.000 1.046 692 T CA 1.467 63.501 62.100 -0.110 0.000 1.139 692 T CB -0.555 68.300 68.868 -0.022 0.000 0.871 692 T HN 0.502 nan 8.240 nan 0.000 0.454 693 F N 1.278 121.113 119.950 -0.192 0.000 2.095 693 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 693 F C 1.677 177.253 175.800 -0.374 0.000 1.104 693 F CA 1.294 59.114 58.000 -0.299 0.000 1.232 693 F CB -0.493 38.267 39.000 -0.401 0.000 0.987 693 F HN 0.094 nan 8.300 nan 0.000 0.475 694 F N 0.848 120.695 119.950 -0.172 0.000 2.146 694 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 694 F C 2.529 177.987 175.800 -0.569 0.000 1.096 694 F CA 1.765 59.630 58.000 -0.225 0.000 1.275 694 F CB -0.843 38.251 39.000 0.157 0.000 1.008 694 F HN -0.103 nan 8.300 nan 0.000 0.480 695 K N 0.267 120.121 120.400 -0.910 0.000 2.152 695 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 695 K C 1.504 177.732 176.600 -0.619 0.000 1.048 695 K CA 1.281 56.725 56.287 -1.405 0.000 0.933 695 K CB 0.112 31.906 32.500 -1.178 0.000 0.721 695 K HN 0.008 nan 8.250 nan 0.000 0.447 696 K N 0.143 120.270 120.400 -0.455 0.000 2.354 696 K HA 0.084 4.403 4.320 -0.001 0.000 0.194 696 K C 0.556 176.971 176.600 -0.309 0.000 1.038 696 K CA 0.054 56.153 56.287 -0.313 0.000 1.052 696 K CB 0.678 33.022 32.500 -0.259 0.000 0.861 696 K HN -0.007 nan 8.250 nan 0.000 0.535 697 S N 1.559 117.012 115.700 -0.412 0.000 2.562 697 S HA 0.063 4.533 4.470 -0.001 0.000 0.281 697 S C 0.856 175.358 174.600 -0.163 0.000 1.333 697 S CA -0.044 57.925 58.200 -0.385 0.000 1.052 697 S CB 0.531 63.420 63.200 -0.518 0.000 0.884 697 S HN -0.032 nan 8.310 nan 0.000 0.506 698 K N 3.055 123.378 120.400 -0.129 0.000 2.358 698 K HA 0.271 4.591 4.320 -0.001 0.000 0.197 698 K C 0.044 176.612 176.600 -0.055 0.000 1.025 698 K CA -0.068 56.177 56.287 -0.070 0.000 1.104 698 K CB 0.039 32.497 32.500 -0.069 0.000 0.855 698 K HN 0.553 nan 8.250 nan 0.000 0.531 699 I N 1.502 122.036 120.570 -0.061 0.000 2.556 699 I HA -0.045 4.124 4.170 -0.001 0.000 0.284 699 I C 2.024 178.076 176.117 -0.109 0.000 1.114 699 I CA 0.328 61.566 61.300 -0.103 0.000 1.418 699 I CB 1.013 38.914 38.000 -0.164 0.000 1.394 699 I HN 0.049 nan 8.210 nan 0.000 0.552 700 S N 4.512 120.144 115.700 -0.113 0.000 2.365 700 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 700 S C 1.825 176.386 174.600 -0.065 0.000 1.039 700 S CA 2.434 60.594 58.200 -0.066 0.000 1.033 700 S CB 0.022 63.184 63.200 -0.063 0.000 0.887 700 S HN 0.812 nan 8.310 nan 0.000 0.447 701 T N 0.822 115.261 114.554 -0.192 0.000 2.684 701 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 701 T C 1.490 176.223 174.700 0.054 0.000 1.036 701 T CA 1.806 63.810 62.100 -0.161 0.000 1.148 701 T CB -0.511 68.152 68.868 -0.343 0.000 0.863 701 T HN 0.553 nan 8.240 nan 0.000 0.436 702 Y N 1.248 121.649 120.300 0.168 0.000 2.314 702 Y HA 0.066 4.616 4.550 -0.001 0.000 0.293 702 Y C 2.320 178.423 175.900 0.339 0.000 1.129 702 Y CA -0.138 58.157 58.100 0.324 0.000 1.201 702 Y CB -1.084 37.435 38.460 0.099 0.000 0.999 702 Y HN 0.280 nan 8.280 nan 0.000 0.541 703 D N 0.312 120.891 120.400 0.297 0.000 2.117 703 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 703 D C 1.811 178.283 176.300 0.287 0.000 0.987 703 D CA 1.551 55.709 54.000 0.263 0.000 0.829 703 D CB 0.061 40.941 40.800 0.133 0.000 0.961 703 D HN 0.202 nan 8.370 nan 0.000 0.460 704 K N -0.596 119.936 120.400 0.219 0.000 2.097 704 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 704 K C 2.305 179.073 176.600 0.281 0.000 1.049 704 K CA 1.151 57.556 56.287 0.197 0.000 0.933 704 K CB -0.140 32.437 32.500 0.128 0.000 0.717 704 K HN 0.287 nan 8.250 nan 0.000 0.442 705 M N -0.313 119.501 119.600 0.358 0.000 2.117 705 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 705 M C 2.109 178.673 176.300 0.439 0.000 1.065 705 M CA 1.456 57.020 55.300 0.440 0.000 1.114 705 M CB -0.324 32.496 32.600 0.367 0.000 1.361 705 M HN 0.402 nan 8.290 nan 0.000 0.408 706 W N 1.137 122.603 121.300 0.277 0.000 2.363 706 W HA -0.195 4.465 4.660 -0.001 0.000 0.296 706 W C 2.202 178.809 176.519 0.146 0.000 1.212 706 W CA 1.489 58.956 57.345 0.203 0.000 1.260 706 W CB -0.076 29.516 29.460 0.220 0.000 1.131 706 W HN 0.235 nan 8.180 nan 0.000 0.530 707 A N 0.433 123.291 122.820 0.063 0.000 1.908 707 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 707 A C 1.819 179.325 177.584 -0.130 0.000 1.181 707 A CA 1.716 53.703 52.037 -0.084 0.000 0.627 707 A CB -1.562 17.469 19.000 0.052 0.000 0.818 707 A HN 0.458 nan 8.150 nan 0.000 0.445 708 F N 0.141 120.006 119.950 -0.141 0.000 2.113 708 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 708 F C 2.290 177.890 175.800 -0.334 0.000 1.103 708 F CA 2.077 59.956 58.000 -0.201 0.000 1.248 708 F CB -0.248 38.663 39.000 -0.150 0.000 0.999 708 F HN 0.147 nan 8.300 nan 0.000 0.475 709 M N -0.878 118.603 119.600 -0.197 0.000 2.132 709 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 709 M C 2.547 178.504 176.300 -0.571 0.000 1.065 709 M CA 1.697 56.791 55.300 -0.342 0.000 1.122 709 M CB -0.687 31.829 32.600 -0.139 0.000 1.365 709 M HN 0.232 nan 8.290 nan 0.000 0.411 710 S N 0.434 115.598 115.700 -0.892 0.000 2.368 710 S HA -0.136 4.334 4.470 -0.001 0.000 0.225 710 S C 1.995 176.307 174.600 -0.481 0.000 1.030 710 S CA 1.891 59.560 58.200 -0.884 0.000 0.999 710 S CB -0.273 62.238 63.200 -1.149 0.000 0.844 710 S HN 0.616 nan 8.310 nan 0.000 0.459 711 S N 0.542 115.980 115.700 -0.436 0.000 2.474 711 S HA 0.066 4.535 4.470 -0.001 0.000 0.235 711 S C 1.337 175.738 174.600 -0.333 0.000 0.997 711 S CA 0.396 58.401 58.200 -0.325 0.000 0.949 711 S CB -0.288 62.739 63.200 -0.289 0.000 0.766 711 S HN 0.559 nan 8.310 nan 0.000 0.517 712 R N 0.100 120.347 120.500 -0.421 0.000 2.662 712 R HA 0.393 4.733 4.340 -0.001 0.000 0.396 712 R C 1.522 177.672 176.300 -0.251 0.000 1.096 712 R CA -0.364 55.516 56.100 -0.367 0.000 1.081 712 R CB 0.193 30.162 30.300 -0.553 0.000 1.382 712 R HN 0.282 nan 8.270 nan 0.000 0.580 713 R N 1.119 121.487 120.500 -0.219 0.000 2.133 713 R HA -0.266 4.074 4.340 -0.001 0.000 0.245 713 R C 1.615 177.877 176.300 -0.064 0.000 1.137 713 R CA 1.981 58.004 56.100 -0.129 0.000 0.947 713 R CB -0.171 30.070 30.300 -0.098 0.000 0.865 713 R HN 0.351 nan 8.270 nan 0.000 0.437 714 Q N -0.178 119.581 119.800 -0.068 0.000 2.226 714 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 714 Q C 2.116 178.092 176.000 -0.040 0.000 0.975 714 Q CA 1.837 57.616 55.803 -0.041 0.000 0.866 714 Q CB 0.075 28.787 28.738 -0.044 0.000 0.915 714 Q HN 0.438 nan 8.270 nan 0.000 0.440 715 S N -0.916 114.748 115.700 -0.061 0.000 2.492 715 S HA 0.013 4.483 4.470 -0.001 0.000 0.218 715 S C 1.765 176.356 174.600 -0.015 0.000 1.016 715 S CA 0.437 58.606 58.200 -0.051 0.000 0.916 715 S CB 0.335 63.494 63.200 -0.068 0.000 0.791 715 S HN 0.286 nan 8.310 nan 0.000 0.513 716 V N -1.672 118.250 119.914 0.013 0.000 3.612 716 V HA 0.509 4.628 4.120 -0.001 0.000 0.268 716 V C 0.279 176.513 176.094 0.232 0.000 1.365 716 V CA -0.411 61.987 62.300 0.164 0.000 1.044 716 V CB -0.482 31.431 31.823 0.150 0.000 0.820 716 V HN 0.339 nan 8.190 nan 0.000 0.444 717 L N 2.884 124.190 121.223 0.139 0.000 2.350 717 L HA 0.683 5.022 4.340 -0.001 0.000 0.275 717 L C -0.066 176.899 176.870 0.159 0.000 1.099 717 L CA -0.586 54.372 54.840 0.197 0.000 0.808 717 L CB 1.591 43.750 42.059 0.166 0.000 1.149 717 L HN 0.297 nan 8.230 nan 0.000 0.442 718 V N -0.161 119.881 119.914 0.213 0.000 3.046 718 V HA 0.506 4.626 4.120 -0.001 0.000 0.316 718 V C 0.460 176.648 176.094 0.157 0.000 1.104 718 V CA -0.904 61.475 62.300 0.132 0.000 1.006 718 V CB 2.105 33.965 31.823 0.060 0.000 1.058 718 V HN 0.618 nan 8.190 nan 0.000 0.440 719 K N 1.068 121.533 120.400 0.110 0.000 2.365 719 K HA 0.235 4.555 4.320 -0.001 0.000 0.197 719 K C 0.686 177.380 176.600 0.157 0.000 1.042 719 K CA 1.164 57.524 56.287 0.122 0.000 0.987 719 K CB 0.077 32.627 32.500 0.083 0.000 0.779 719 K HN 1.033 nan 8.250 nan 0.000 0.484 720 S N -0.985 114.810 115.700 0.159 0.000 2.570 720 S HA 0.346 4.816 4.470 -0.001 0.000 0.270 720 S C 0.375 175.100 174.600 0.209 0.000 1.149 720 S CA -0.905 57.409 58.200 0.190 0.000 0.837 720 S CB 1.311 64.589 63.200 0.131 0.000 1.124 720 S HN -0.129 nan 8.310 nan 0.000 0.465 721 N N 1.028 119.896 118.700 0.281 0.000 2.149 721 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 721 N C 1.498 177.093 175.510 0.141 0.000 1.019 721 N CA 1.828 55.082 53.050 0.340 0.000 0.857 721 N CB -0.415 38.290 38.487 0.363 0.000 0.997 721 N HN 0.830 nan 8.380 nan 0.000 0.426 722 E N 1.634 121.903 120.200 0.115 0.000 2.085 722 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 722 E C 1.769 178.356 176.600 -0.022 0.000 0.994 722 E CA 1.307 57.745 56.400 0.063 0.000 0.801 722 E CB -0.253 29.491 29.700 0.073 0.000 0.743 722 E HN 0.419 nan 8.360 nan 0.000 0.453 723 E N -0.957 119.216 120.200 -0.044 0.000 2.077 723 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 723 E C 2.005 178.439 176.600 -0.277 0.000 0.989 723 E CA 1.160 57.492 56.400 -0.113 0.000 0.800 723 E CB -0.502 29.157 29.700 -0.068 0.000 0.746 723 E HN 0.394 nan 8.360 nan 0.000 0.452 724 G N 1.151 109.652 108.800 -0.499 0.000 2.421 724 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 724 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 724 G C 1.577 176.090 174.900 -0.645 0.000 1.171 724 G CA 0.897 45.290 45.100 -1.179 0.000 0.775 724 G HN 0.242 nan 8.290 nan 0.000 0.543 725 I N 0.234 120.618 120.570 -0.308 0.000 2.226 725 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 725 I C 2.988 179.085 176.117 -0.033 0.000 1.100 725 I CA 0.896 62.174 61.300 -0.036 0.000 1.374 725 I CB -0.145 37.897 38.000 0.069 0.000 1.057 725 I HN 0.089 nan 8.210 nan 0.000 0.413 726 Q N 0.553 120.308 119.800 -0.074 0.000 2.096 726 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 726 Q C 2.350 178.299 176.000 -0.084 0.000 0.982 726 Q CA 1.365 57.131 55.803 -0.061 0.000 0.850 726 Q CB -0.412 28.288 28.738 -0.064 0.000 0.901 726 Q HN 0.436 nan 8.270 nan 0.000 0.422 727 R N -0.040 120.352 120.500 -0.179 0.000 2.096 727 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 727 R C 2.334 178.628 176.300 -0.010 0.000 1.127 727 R CA 0.859 56.808 56.100 -0.251 0.000 0.968 727 R CB -0.846 29.007 30.300 -0.745 0.000 0.861 727 R HN 0.162 nan 8.270 nan 0.000 0.440 728 V N 1.507 121.505 119.914 0.140 0.000 2.407 728 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 728 V C 2.405 178.580 176.094 0.135 0.000 1.055 728 V CA 1.437 63.897 62.300 0.266 0.000 1.049 728 V CB -0.425 31.570 31.823 0.286 0.000 0.662 728 V HN 0.213 nan 8.190 nan 0.000 0.455 729 L N 0.466 121.729 121.223 0.067 0.000 2.291 729 L HA -0.070 4.270 4.340 -0.001 0.000 0.214 729 L C 2.237 179.121 176.870 0.023 0.000 1.120 729 L CA 1.785 56.645 54.840 0.034 0.000 0.799 729 L CB -0.532 41.538 42.059 0.018 0.000 0.925 729 L HN 0.599 nan 8.230 nan 0.000 0.446 730 T N -5.594 108.972 114.554 0.020 0.000 3.040 730 T HA 0.215 4.564 4.350 -0.001 0.000 0.266 730 T C 0.511 175.224 174.700 0.022 0.000 1.005 730 T CA 0.192 62.297 62.100 0.009 0.000 0.906 730 T CB 0.318 69.178 68.868 -0.013 0.000 1.082 730 T HN 0.240 nan 8.240 nan 0.000 0.531 731 S N -0.036 115.697 115.700 0.054 0.000 2.705 731 S HA 0.562 5.031 4.470 -0.001 0.000 0.280 731 S C -1.754 172.947 174.600 0.168 0.000 1.174 731 S CA -0.786 57.465 58.200 0.086 0.000 0.823 731 S CB 1.448 64.683 63.200 0.059 0.000 1.162 731 S HN -0.038 nan 8.310 nan 0.000 0.487 732 D N 1.033 121.549 120.400 0.192 0.000 2.483 732 D HA 0.390 5.029 4.640 -0.001 0.000 0.220 732 D C -1.457 175.068 176.300 0.375 0.000 1.173 732 D CA 0.244 54.406 54.000 0.269 0.000 0.964 732 D CB -0.630 40.295 40.800 0.208 0.000 1.046 732 D HN 0.500 nan 8.370 nan 0.000 0.517 733 Y N 1.374 121.846 120.300 0.285 0.000 2.470 733 Y HA 0.551 5.101 4.550 -0.001 0.000 0.341 733 Y C -1.491 174.598 175.900 0.316 0.000 1.021 733 Y CA -1.023 57.219 58.100 0.237 0.000 1.025 733 Y CB 1.488 40.047 38.460 0.164 0.000 1.266 733 Y HN 0.249 nan 8.280 nan 0.000 0.448 734 A N 5.461 128.123 122.820 -0.264 0.000 2.330 734 A HA 0.697 5.017 4.320 -0.001 0.000 0.327 734 A C -2.152 175.266 177.584 -0.277 0.000 1.155 734 A CA -0.467 51.455 52.037 -0.192 0.000 0.803 734 A CB 0.592 19.302 19.000 -0.484 0.000 1.208 734 A HN 0.612 nan 8.150 nan 0.000 0.477 735 F N 3.451 123.323 119.950 -0.128 0.000 2.449 735 F HA 0.494 5.021 4.527 -0.001 0.000 0.342 735 F C -0.722 175.093 175.800 0.025 0.000 1.127 735 F CA -1.574 56.415 58.000 -0.017 0.000 0.975 735 F CB 1.315 40.451 39.000 0.226 0.000 1.146 735 F HN 0.336 nan 8.300 nan 0.000 0.444 736 L N 8.140 129.124 121.223 -0.398 0.000 2.315 736 L HA 0.411 4.751 4.340 -0.001 0.000 0.283 736 L C -0.117 176.392 176.870 -0.601 0.000 1.089 736 L CA 0.130 54.764 54.840 -0.343 0.000 0.833 736 L CB 0.198 42.150 42.059 -0.177 0.000 1.170 736 L HN 0.859 nan 8.230 nan 0.000 0.442 737 M N 1.548 120.937 119.600 -0.351 0.000 3.008 737 M HA 0.531 5.010 4.480 -0.001 0.000 0.271 737 M C -1.125 175.115 176.300 -0.100 0.000 1.265 737 M CA -0.978 54.155 55.300 -0.278 0.000 0.817 737 M CB 2.294 34.749 32.600 -0.242 0.000 1.638 737 M HN 0.206 nan 8.290 nan 0.000 0.479 738 E N 1.206 121.391 120.200 -0.025 0.000 2.331 738 E HA 0.227 4.577 4.350 -0.001 0.000 0.272 738 E C 0.663 177.303 176.600 0.067 0.000 1.036 738 E CA 0.123 56.521 56.400 -0.003 0.000 0.864 738 E CB 1.444 31.168 29.700 0.040 0.000 1.035 738 E HN 0.769 nan 8.360 nan 0.000 0.408 739 S N 1.532 117.237 115.700 0.009 0.000 2.399 739 S HA -0.221 4.248 4.470 -0.001 0.000 0.231 739 S C 1.910 176.590 174.600 0.132 0.000 1.022 739 S CA 1.689 59.915 58.200 0.043 0.000 0.983 739 S CB -0.690 62.494 63.200 -0.026 0.000 0.803 739 S HN 0.692 nan 8.310 nan 0.000 0.480 740 T N 0.286 114.934 114.554 0.158 0.000 2.684 740 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 740 T C 1.914 176.976 174.700 0.604 0.000 1.036 740 T CA 1.954 64.246 62.100 0.320 0.000 1.148 740 T CB -1.546 67.546 68.868 0.373 0.000 0.863 740 T HN 0.478 nan 8.240 nan 0.000 0.436 741 T N 2.084 116.954 114.554 0.527 0.000 2.857 741 T HA 0.200 4.550 4.350 -0.001 0.000 0.266 741 T C 1.995 176.938 174.700 0.406 0.000 1.048 741 T CA 0.818 63.216 62.100 0.496 0.000 1.139 741 T CB -0.431 68.706 68.868 0.449 0.000 0.874 741 T HN 0.370 nan 8.240 nan 0.000 0.455 742 I N 1.230 121.986 120.570 0.311 0.000 2.208 742 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 742 I C 2.770 179.038 176.117 0.252 0.000 1.097 742 I CA 1.436 62.883 61.300 0.246 0.000 1.363 742 I CB -0.387 37.716 38.000 0.171 0.000 1.051 742 I HN 0.341 nan 8.210 nan 0.000 0.413 743 E N 0.898 121.287 120.200 0.315 0.000 2.110 743 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 743 E C 2.184 179.025 176.600 0.402 0.000 0.988 743 E CA 1.360 57.961 56.400 0.336 0.000 0.804 743 E CB -0.108 29.804 29.700 0.353 0.000 0.745 743 E HN 0.436 nan 8.360 nan 0.000 0.458 744 F N 0.719 120.842 119.950 0.289 0.000 2.102 744 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 744 F C 2.010 177.818 175.800 0.013 0.000 1.105 744 F CA 1.224 59.202 58.000 -0.037 0.000 1.239 744 F CB -0.422 38.315 39.000 -0.439 0.000 0.991 744 F HN -0.138 nan 8.300 nan 0.000 0.474 745 V N 0.482 120.400 119.914 0.007 0.000 2.343 745 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 745 V C 2.549 178.585 176.094 -0.097 0.000 1.051 745 V CA 2.439 64.692 62.300 -0.079 0.000 1.036 745 V CB -1.416 30.477 31.823 0.117 0.000 0.654 745 V HN 0.638 nan 8.190 nan 0.000 0.451 746 T N -3.004 111.548 114.554 -0.003 0.000 3.085 746 T HA -0.113 4.237 4.350 -0.001 0.000 0.263 746 T C 1.645 176.329 174.700 -0.028 0.000 1.127 746 T CA 0.602 62.704 62.100 0.004 0.000 1.103 746 T CB -0.126 68.772 68.868 0.051 0.000 0.921 746 T HN 0.385 nan 8.240 nan 0.000 0.510 747 Q N 1.095 120.858 119.800 -0.063 0.000 2.378 747 Q HA 0.060 4.400 4.340 -0.001 0.000 0.205 747 Q C 2.383 178.300 176.000 -0.139 0.000 0.954 747 Q CA 0.832 56.593 55.803 -0.070 0.000 0.901 747 Q CB 0.079 28.800 28.738 -0.028 0.000 0.981 747 Q HN 0.847 nan 8.270 nan 0.000 0.483 748 R N -0.959 119.407 120.500 -0.222 0.000 2.221 748 R HA 0.145 4.485 4.340 -0.001 0.000 0.195 748 R C -0.116 176.111 176.300 -0.122 0.000 0.956 748 R CA 0.187 56.159 56.100 -0.213 0.000 1.064 748 R CB 0.174 30.257 30.300 -0.362 0.000 1.049 748 R HN -0.058 nan 8.270 nan 0.000 0.534 749 N N 0.410 119.052 118.700 -0.098 0.000 2.621 749 N HA 0.207 4.946 4.740 -0.001 0.000 0.237 749 N C -0.586 174.905 175.510 -0.032 0.000 0.997 749 N CA -0.546 52.474 53.050 -0.051 0.000 0.918 749 N CB 1.672 40.140 38.487 -0.031 0.000 1.122 749 N HN 0.139 nan 8.380 nan 0.000 0.510 750 C N 0.501 119.784 119.300 -0.029 0.000 2.472 750 C HA -0.043 4.417 4.460 -0.001 0.000 0.278 750 C C 2.029 177.009 174.990 -0.017 0.000 1.447 750 C CA 0.150 59.156 59.018 -0.020 0.000 1.773 750 C CB -1.195 26.534 27.740 -0.018 0.000 1.793 750 C HN 0.781 nan 8.230 nan 0.000 0.544 751 N N 0.711 119.400 118.700 -0.020 0.000 2.398 751 N HA 0.058 4.797 4.740 -0.001 0.000 0.188 751 N C 0.216 175.708 175.510 -0.030 0.000 1.122 751 N CA 0.447 53.480 53.050 -0.027 0.000 0.866 751 N CB -0.041 38.427 38.487 -0.031 0.000 0.970 751 N HN 0.432 nan 8.380 nan 0.000 0.462 752 L N -0.503 120.714 121.223 -0.010 0.000 2.334 752 L HA 0.566 4.905 4.340 -0.001 0.000 0.270 752 L C 0.028 176.915 176.870 0.027 0.000 1.018 752 L CA -0.628 54.218 54.840 0.010 0.000 0.811 752 L CB 1.985 44.067 42.059 0.039 0.000 1.271 752 L HN -0.054 nan 8.230 nan 0.000 0.443 753 T N -0.069 114.516 114.554 0.053 0.000 2.853 753 T HA 0.169 4.519 4.350 -0.001 0.000 0.311 753 T C -1.305 173.450 174.700 0.090 0.000 1.307 753 T CA -0.520 61.617 62.100 0.061 0.000 1.019 753 T CB 1.963 70.858 68.868 0.044 0.000 1.264 753 T HN 0.633 nan 8.240 nan 0.000 0.497 754 Q N 2.706 122.553 119.800 0.079 0.000 2.332 754 Q HA 0.402 4.742 4.340 -0.001 0.000 0.263 754 Q C -0.660 175.382 176.000 0.069 0.000 0.979 754 Q CA -0.397 55.451 55.803 0.076 0.000 0.885 754 Q CB 0.423 29.195 28.738 0.058 0.000 1.218 754 Q HN 0.498 nan 8.270 nan 0.000 0.405 755 I N 4.123 124.735 120.570 0.070 0.000 2.354 755 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 755 I C 0.921 177.054 176.117 0.026 0.000 0.989 755 I CA 0.597 61.933 61.300 0.060 0.000 1.188 755 I CB 0.196 38.240 38.000 0.073 0.000 1.342 755 I HN 0.986 nan 8.210 nan 0.000 0.457 756 G N 4.998 113.811 108.800 0.021 0.000 2.698 756 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.233 756 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.233 756 G C 0.105 175.007 174.900 0.003 0.000 1.352 756 G CA -0.263 44.843 45.100 0.010 0.000 0.879 756 G HN 0.985 nan 8.290 nan 0.000 0.567 757 G N -1.569 107.229 108.800 -0.004 0.000 2.641 757 G HA2 0.665 4.625 3.960 -0.001 0.000 0.239 757 G HA3 0.665 4.625 3.960 -0.001 0.000 0.239 757 G C 0.238 175.115 174.900 -0.038 0.000 1.402 757 G CA -0.729 44.361 45.100 -0.017 0.000 1.046 757 G HN 0.976 nan 8.290 nan 0.000 0.565 758 L N 0.413 121.601 121.223 -0.058 0.000 2.380 758 L HA 0.269 4.609 4.340 -0.001 0.000 0.273 758 L C 1.108 177.907 176.870 -0.118 0.000 1.138 758 L CA -0.241 54.537 54.840 -0.103 0.000 0.832 758 L CB 1.436 43.425 42.059 -0.116 0.000 1.124 758 L HN 0.421 nan 8.230 nan 0.000 0.454 759 I N 0.825 121.274 120.570 -0.202 0.000 2.852 759 I HA -0.066 4.104 4.170 -0.001 0.000 0.264 759 I C 0.409 176.332 176.117 -0.324 0.000 1.179 759 I CA 0.644 61.792 61.300 -0.253 0.000 1.480 759 I CB 0.105 37.826 38.000 -0.464 0.000 1.111 759 I HN 0.794 nan 8.210 nan 0.000 0.441 760 D N -1.459 118.715 120.400 -0.378 0.000 2.825 760 D HA 0.304 4.944 4.640 -0.001 0.000 0.327 760 D C -0.781 175.373 176.300 -0.243 0.000 1.277 760 D CA -0.586 53.225 54.000 -0.315 0.000 0.950 760 D CB 1.465 41.978 40.800 -0.477 0.000 1.438 760 D HN -0.211 nan 8.370 nan 0.000 0.526 761 S N -1.271 114.307 115.700 -0.203 0.000 2.547 761 S HA 0.688 5.158 4.470 -0.001 0.000 0.281 761 S C -1.423 173.060 174.600 -0.194 0.000 1.118 761 S CA -0.718 57.370 58.200 -0.186 0.000 0.947 761 S CB 0.558 63.675 63.200 -0.138 0.000 1.053 761 S HN 0.745 nan 8.310 nan 0.000 0.482 762 K N 1.814 122.074 120.400 -0.233 0.000 2.578 762 K HA 0.701 5.021 4.320 -0.001 0.000 0.287 762 K C -0.477 175.933 176.600 -0.317 0.000 1.010 762 K CA -1.201 54.938 56.287 -0.246 0.000 0.889 762 K CB 0.854 33.209 32.500 -0.242 0.000 1.514 762 K HN 0.655 nan 8.250 nan 0.000 0.424 763 G N 0.204 108.809 108.800 -0.325 0.000 2.473 763 G HA2 0.565 4.525 3.960 -0.001 0.000 0.321 763 G HA3 0.565 4.525 3.960 -0.001 0.000 0.321 763 G C -1.608 173.046 174.900 -0.411 0.000 1.200 763 G CA -0.585 44.280 45.100 -0.392 0.000 0.963 763 G HN 0.320 nan 8.290 nan 0.000 0.483 764 Y N -0.185 119.817 120.300 -0.497 0.000 2.308 764 Y HA 0.620 5.170 4.550 -0.000 0.000 0.329 764 Y C 0.910 176.360 175.900 -0.751 0.000 1.111 764 Y CA -0.914 56.808 58.100 -0.631 0.000 1.179 764 Y CB 1.808 39.743 38.460 -0.874 0.000 1.201 764 Y HN 0.670 nan 8.280 nan 0.000 0.483 765 G N 0.997 109.726 108.800 -0.118 0.000 2.605 765 G HA2 0.532 4.492 3.960 -0.001 0.000 0.296 765 G HA3 0.532 4.492 3.960 -0.001 0.000 0.296 765 G C -1.649 173.553 174.900 0.504 0.000 1.304 765 G CA -0.893 44.315 45.100 0.181 0.000 0.941 765 G HN 0.405 nan 8.290 nan 0.000 0.475 766 V N 0.691 120.894 119.914 0.481 0.000 2.508 766 V HA 0.488 4.607 4.120 -0.001 0.000 0.281 766 V C 1.237 177.419 176.094 0.147 0.000 1.041 766 V CA 0.270 62.740 62.300 0.283 0.000 1.016 766 V CB 0.882 32.800 31.823 0.158 0.000 0.984 766 V HN 0.898 nan 8.190 nan 0.000 0.478 767 G N 3.507 112.294 108.800 -0.022 0.000 2.400 767 G HA2 0.640 4.599 3.960 -0.001 0.000 0.301 767 G HA3 0.640 4.599 3.960 -0.001 0.000 0.301 767 G C -0.104 174.630 174.900 -0.276 0.000 1.154 767 G CA 0.054 44.949 45.100 -0.343 0.000 0.852 767 G HN 0.874 nan 8.290 nan 0.000 0.511 768 T N -0.413 113.944 114.554 -0.327 0.000 2.896 768 T HA 0.704 5.054 4.350 -0.001 0.000 0.297 768 T C -3.141 171.387 174.700 -0.288 0.000 1.108 768 T CA -1.867 60.080 62.100 -0.255 0.000 1.004 768 T CB 2.416 71.189 68.868 -0.159 0.000 1.159 768 T HN 0.249 nan 8.240 nan 0.000 0.499 769 P HA 0.258 nan 4.420 nan 0.000 0.269 769 P C -0.531 176.656 177.300 -0.188 0.000 1.215 769 P CA -0.437 62.491 63.100 -0.287 0.000 0.780 769 P CB 0.310 31.685 31.700 -0.541 0.000 0.898 770 K N 1.918 122.241 120.400 -0.128 0.000 2.491 770 K HA 0.227 4.547 4.320 -0.001 0.000 0.279 770 K C 1.289 177.864 176.600 -0.042 0.000 1.026 770 K CA 1.616 57.853 56.287 -0.084 0.000 1.070 770 K CB -1.053 31.412 32.500 -0.058 0.000 0.887 770 K HN 0.722 nan 8.250 nan 0.000 0.481 771 G N 2.052 110.825 108.800 -0.045 0.000 2.176 771 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.253 771 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.253 771 G C 0.139 175.020 174.900 -0.033 0.000 0.979 771 G CA 0.330 45.413 45.100 -0.027 0.000 0.641 771 G HN 0.794 nan 8.290 nan 0.000 0.530 772 S N 1.475 117.145 115.700 -0.051 0.000 2.537 772 S HA 0.422 4.892 4.470 -0.001 0.000 0.286 772 S C 0.161 174.736 174.600 -0.041 0.000 1.299 772 S CA -0.098 58.078 58.200 -0.040 0.000 1.067 772 S CB 1.103 64.280 63.200 -0.038 0.000 0.864 772 S HN 0.238 nan 8.310 nan 0.000 0.494 773 P HA -0.026 nan 4.420 nan 0.000 0.233 773 P C 0.446 177.628 177.300 -0.197 0.000 1.167 773 P CA 0.822 63.831 63.100 -0.152 0.000 0.770 773 P CB -0.064 31.502 31.700 -0.223 0.000 0.837 774 Y N 0.230 120.483 120.300 -0.078 0.000 2.439 774 Y HA -0.002 4.548 4.550 -0.001 0.000 0.292 774 Y C 2.886 178.750 175.900 -0.061 0.000 1.130 774 Y CA 0.673 58.721 58.100 -0.087 0.000 1.254 774 Y CB -0.570 37.792 38.460 -0.162 0.000 1.000 774 Y HN -0.151 nan 8.280 nan 0.000 0.554 775 R N 0.777 121.320 120.500 0.071 0.000 2.080 775 R HA -0.195 4.145 4.340 -0.001 0.000 0.236 775 R C 1.156 177.489 176.300 0.056 0.000 1.137 775 R CA 2.250 58.380 56.100 0.049 0.000 0.943 775 R CB -0.421 29.889 30.300 0.015 0.000 0.846 775 R HN 0.279 nan 8.270 nan 0.000 0.431 776 D N 0.251 120.670 120.400 0.031 0.000 2.183 776 D HA -0.080 4.560 4.640 -0.001 0.000 0.203 776 D C 1.879 178.205 176.300 0.043 0.000 0.969 776 D CA 1.032 55.051 54.000 0.031 0.000 0.842 776 D CB 0.026 40.832 40.800 0.009 0.000 0.957 776 D HN 0.326 nan 8.370 nan 0.000 0.484 777 K N 0.276 120.703 120.400 0.045 0.000 2.057 777 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 777 K C 2.241 178.909 176.600 0.112 0.000 1.050 777 K CA 0.627 56.957 56.287 0.072 0.000 0.935 777 K CB 0.047 32.592 32.500 0.075 0.000 0.715 777 K HN 0.152 nan 8.250 nan 0.000 0.439 778 I N 1.059 121.707 120.570 0.129 0.000 2.315 778 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 778 I C 2.190 178.376 176.117 0.115 0.000 1.117 778 I CA 1.159 62.537 61.300 0.130 0.000 1.404 778 I CB -0.437 37.631 38.000 0.113 0.000 1.071 778 I HN 0.174 nan 8.210 nan 0.000 0.419 779 T N 1.213 115.828 114.554 0.102 0.000 2.665 779 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 779 T C 1.908 176.658 174.700 0.083 0.000 1.035 779 T CA 1.619 63.777 62.100 0.095 0.000 1.151 779 T CB -0.297 68.616 68.868 0.077 0.000 0.862 779 T HN 0.245 nan 8.240 nan 0.000 0.438 780 I N 1.078 121.691 120.570 0.071 0.000 2.226 780 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 780 I C 2.838 178.993 176.117 0.065 0.000 1.100 780 I CA 1.124 62.459 61.300 0.060 0.000 1.374 780 I CB -0.415 37.614 38.000 0.049 0.000 1.057 780 I HN 0.198 nan 8.210 nan 0.000 0.413 781 A N 0.843 123.709 122.820 0.077 0.000 1.902 781 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 781 A C 2.291 179.917 177.584 0.069 0.000 1.181 781 A CA 1.407 53.487 52.037 0.071 0.000 0.623 781 A CB -0.776 18.275 19.000 0.086 0.000 0.818 781 A HN 0.376 nan 8.150 nan 0.000 0.443 782 I N -0.346 120.277 120.570 0.089 0.000 2.226 782 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 782 I C 2.350 178.525 176.117 0.098 0.000 1.100 782 I CA 1.123 62.488 61.300 0.109 0.000 1.374 782 I CB -0.314 37.785 38.000 0.165 0.000 1.057 782 I HN 0.297 nan 8.210 nan 0.000 0.413 783 L N 0.087 121.359 121.223 0.083 0.000 2.083 783 L HA -0.264 4.075 4.340 -0.001 0.000 0.209 783 L C 2.698 179.601 176.870 0.056 0.000 1.083 783 L CA 1.431 56.310 54.840 0.066 0.000 0.752 783 L CB -0.622 41.469 42.059 0.053 0.000 0.899 783 L HN 0.379 nan 8.230 nan 0.000 0.433 784 Q N 0.535 120.366 119.800 0.051 0.000 2.050 784 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 784 Q C 2.381 178.408 176.000 0.044 0.000 0.980 784 Q CA 1.611 57.440 55.803 0.042 0.000 0.840 784 Q CB -0.095 28.665 28.738 0.037 0.000 0.898 784 Q HN 0.505 nan 8.270 nan 0.000 0.424 785 L N 0.788 122.040 121.223 0.048 0.000 2.083 785 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 785 L C 2.893 179.803 176.870 0.068 0.000 1.083 785 L CA 1.114 55.983 54.840 0.048 0.000 0.752 785 L CB -0.572 41.509 42.059 0.037 0.000 0.899 785 L HN 0.383 nan 8.230 nan 0.000 0.433 786 Q N 0.762 120.611 119.800 0.081 0.000 2.020 786 Q HA -0.276 4.064 4.340 -0.001 0.000 0.202 786 Q C 2.011 178.050 176.000 0.066 0.000 0.982 786 Q CA 2.054 57.910 55.803 0.089 0.000 0.838 786 Q CB -0.067 28.724 28.738 0.089 0.000 0.899 786 Q HN 0.571 nan 8.270 nan 0.000 0.423 787 E N 0.049 120.279 120.200 0.050 0.000 2.153 787 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 787 E C 1.384 178.005 176.600 0.035 0.000 0.988 787 E CA 1.017 57.439 56.400 0.036 0.000 0.811 787 E CB 0.098 29.815 29.700 0.029 0.000 0.746 787 E HN 0.439 nan 8.360 nan 0.000 0.466 788 E N -1.090 119.135 120.200 0.041 0.000 2.482 788 E HA 0.005 4.355 4.350 -0.001 0.000 0.196 788 E C 1.009 177.640 176.600 0.052 0.000 1.047 788 E CA 0.367 56.790 56.400 0.039 0.000 0.869 788 E CB 0.265 29.986 29.700 0.035 0.000 0.836 788 E HN 0.477 nan 8.360 nan 0.000 0.520 789 G N 1.490 110.331 108.800 0.068 0.000 2.157 789 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.248 789 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.248 789 G C 0.866 175.843 174.900 0.129 0.000 0.979 789 G CA 0.591 45.754 45.100 0.104 0.000 0.650 789 G HN 0.235 nan 8.290 nan 0.000 0.529 790 K N -0.290 120.166 120.400 0.093 0.000 2.103 790 K HA 0.263 4.583 4.320 -0.001 0.000 0.204 790 K C 2.496 179.149 176.600 0.088 0.000 1.052 790 K CA 1.139 57.470 56.287 0.073 0.000 0.945 790 K CB -0.156 32.367 32.500 0.039 0.000 0.722 790 K HN 0.444 nan 8.250 nan 0.000 0.443 791 L N 0.048 121.344 121.223 0.121 0.000 2.093 791 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 791 L C 2.568 179.589 176.870 0.251 0.000 1.085 791 L CA 1.263 56.212 54.840 0.180 0.000 0.755 791 L CB -0.587 41.610 42.059 0.230 0.000 0.904 791 L HN 0.296 nan 8.230 nan 0.000 0.435 792 H N 0.146 119.290 119.070 0.124 0.000 2.321 792 H HA -0.163 4.393 4.556 -0.001 0.000 0.300 792 H C 2.289 177.686 175.328 0.115 0.000 1.087 792 H CA 1.668 57.776 56.048 0.100 0.000 1.319 792 H CB 0.129 29.926 29.762 0.058 0.000 1.379 792 H HN 0.017 nan 8.280 nan 0.000 0.501 793 M N -0.293 119.291 119.600 -0.028 0.000 2.159 793 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 793 M C 2.388 178.694 176.300 0.010 0.000 1.063 793 M CA 1.450 56.706 55.300 -0.074 0.000 1.110 793 M CB -0.822 31.788 32.600 0.016 0.000 1.374 793 M HN 0.447 nan 8.290 nan 0.000 0.411 794 M N -0.404 119.266 119.600 0.116 0.000 2.117 794 M HA -0.216 4.264 4.480 -0.001 0.000 0.262 794 M C 2.172 178.803 176.300 0.551 0.000 1.065 794 M CA 1.554 57.017 55.300 0.272 0.000 1.114 794 M CB -0.415 32.237 32.600 0.087 0.000 1.361 794 M HN 0.052 nan 8.290 nan 0.000 0.408 795 K N 0.654 121.322 120.400 0.446 0.000 2.026 795 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 795 K C 1.791 178.556 176.600 0.275 0.000 1.048 795 K CA 1.482 57.948 56.287 0.298 0.000 0.929 795 K CB -0.121 32.344 32.500 -0.058 0.000 0.713 795 K HN 0.153 nan 8.250 nan 0.000 0.439 796 E N 0.760 120.978 120.200 0.031 0.000 2.118 796 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 796 E C 1.925 178.575 176.600 0.083 0.000 0.992 796 E CA 1.167 57.574 56.400 0.011 0.000 0.804 796 E CB -0.187 29.414 29.700 -0.164 0.000 0.741 796 E HN 0.435 nan 8.360 nan 0.000 0.458 797 K N -0.258 120.165 120.400 0.038 0.000 2.026 797 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 797 K C 1.781 178.254 176.600 -0.212 0.000 1.048 797 K CA 1.514 57.703 56.287 -0.165 0.000 0.929 797 K CB -0.166 32.140 32.500 -0.324 0.000 0.713 797 K HN 0.113 nan 8.250 nan 0.000 0.439 798 W N -1.122 120.350 121.300 0.287 0.000 2.942 798 W HA 0.090 4.749 4.660 -0.001 0.000 0.263 798 W C 1.555 178.167 176.519 0.155 0.000 1.296 798 W CA -0.621 56.839 57.345 0.190 0.000 1.504 798 W CB 0.171 29.727 29.460 0.161 0.000 1.096 798 W HN 0.168 nan 8.180 nan 0.000 0.639 799 W N 0.790 122.250 121.300 0.268 0.000 3.211 799 W HA 0.166 4.826 4.660 -0.000 0.000 0.292 799 W C 1.016 177.645 176.519 0.183 0.000 1.268 799 W CA -0.270 57.244 57.345 0.282 0.000 1.702 799 W CB -0.157 29.415 29.460 0.188 0.000 1.092 799 W HN -0.326 nan 8.180 nan 0.000 0.643 800 R N 0.000 120.662 120.500 0.270 0.000 2.786 800 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 800 R CA 0.000 56.179 56.100 0.132 0.000 0.921 800 R CB 0.000 30.331 30.300 0.052 0.000 0.687 800 R HN 0.000 nan 8.270 nan 0.000 0.535