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 3dpp_1_B DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVTI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL MEIA 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 389 V HA 0.000 nan 4.120 nan 0.000 0.244 389 V C 0.000 176.096 176.094 0.004 0.000 1.182 389 V CA 0.000 62.302 62.300 0.004 0.000 1.235 389 V CB 0.000 31.826 31.823 0.005 0.000 1.184 390 L N 1.765 122.990 121.223 0.004 0.000 2.640 390 L HA 0.533 4.867 4.340 -0.011 0.000 0.230 390 L C 0.217 177.090 176.870 0.004 0.000 1.123 390 L CA 0.559 55.401 54.840 0.003 0.000 0.900 390 L CB 0.818 42.879 42.059 0.003 0.000 1.146 390 L HN 0.654 nan 8.230 nan 0.000 0.484 391 L N 1.020 122.246 121.223 0.004 0.000 2.436 391 L HA 0.597 4.930 4.340 -0.011 0.000 0.268 391 L C -1.895 174.979 176.870 0.006 0.000 0.974 391 L CA -0.645 54.198 54.840 0.005 0.000 0.826 391 L CB 2.619 44.681 42.059 0.005 0.000 1.291 391 L HN -0.143 nan 8.230 nan 0.000 0.406 392 L N 4.029 125.256 121.223 0.006 0.000 2.438 392 L HA 0.504 4.837 4.340 -0.011 0.000 0.270 392 L C -1.099 175.776 176.870 0.009 0.000 0.972 392 L CA -0.119 54.725 54.840 0.008 0.000 0.831 392 L CB 1.837 43.901 42.059 0.007 0.000 1.273 392 L HN 0.569 nan 8.230 nan 0.000 0.405 393 D N 3.188 123.595 120.400 0.011 0.000 2.336 393 D HA 0.493 5.127 4.640 -0.011 0.000 0.249 393 D C -0.574 175.735 176.300 0.015 0.000 1.213 393 D CA 0.297 54.305 54.000 0.013 0.000 0.870 393 D CB 0.740 41.549 40.800 0.014 0.000 1.076 393 D HN 0.394 nan 8.370 nan 0.000 0.483 394 V N 0.617 120.540 119.914 0.015 0.000 3.181 394 V HA 0.698 4.811 4.120 -0.011 0.000 0.308 394 V C -0.038 176.068 176.094 0.020 0.000 1.214 394 V CA -0.938 61.373 62.300 0.017 0.000 1.053 394 V CB 1.337 33.168 31.823 0.013 0.000 1.069 394 V HN 0.508 nan 8.190 nan 0.000 0.441 395 T N 0.142 114.710 114.554 0.024 0.000 2.752 395 T HA 0.442 4.785 4.350 -0.011 0.000 0.295 395 T C -1.284 173.428 174.700 0.020 0.000 0.923 395 T CA -0.916 61.201 62.100 0.028 0.000 1.112 395 T CB 1.003 69.895 68.868 0.041 0.000 0.884 395 T HN 0.785 nan 8.240 nan 0.000 0.525 396 P HA 0.176 nan 4.420 nan 0.000 0.231 396 P C -0.046 177.261 177.300 0.011 0.000 1.168 396 P CA 0.247 63.355 63.100 0.012 0.000 0.779 396 P CB 0.342 32.048 31.700 0.011 0.000 0.844 397 L N -1.137 120.097 121.223 0.017 0.000 2.445 397 L HA 0.296 4.630 4.340 -0.011 0.000 0.262 397 L C 0.088 176.973 176.870 0.025 0.000 0.974 397 L CA -0.990 53.860 54.840 0.017 0.000 0.822 397 L CB 2.208 44.277 42.059 0.017 0.000 1.339 397 L HN -0.347 nan 8.230 nan 0.000 0.409 398 S N 2.673 118.382 115.700 0.015 0.000 2.571 398 S HA 0.234 4.698 4.470 -0.011 0.000 0.298 398 S C -0.324 174.298 174.600 0.037 0.000 1.280 398 S CA 0.092 58.299 58.200 0.012 0.000 1.052 398 S CB -0.012 63.186 63.200 -0.004 0.000 0.799 398 S HN 0.294 nan 8.310 nan 0.000 0.501 399 L N 2.039 123.286 121.223 0.039 0.000 2.410 399 L HA 0.804 5.138 4.340 -0.011 0.000 0.270 399 L C 0.534 177.376 176.870 -0.046 0.000 0.983 399 L CA -0.455 54.452 54.840 0.112 0.000 0.822 399 L CB 2.044 44.256 42.059 0.255 0.000 1.285 399 L HN 0.847 nan 8.230 nan 0.000 0.409 400 G N 2.564 111.373 108.800 0.014 0.000 2.650 400 G HA2 0.727 4.681 3.960 -0.011 0.000 0.310 400 G HA3 0.727 4.681 3.960 -0.011 0.000 0.310 400 G C -1.607 173.344 174.900 0.085 0.000 1.270 400 G CA -0.515 44.500 45.100 -0.140 0.000 0.810 400 G HN 0.662 nan 8.290 nan 0.000 0.493 401 I N -2.747 117.839 120.570 0.027 0.000 3.174 401 I HA 0.774 4.937 4.170 -0.011 0.000 0.313 401 I C -0.865 175.261 176.117 0.014 0.000 1.155 401 I CA -1.015 60.313 61.300 0.048 0.000 0.977 401 I CB 2.618 40.594 38.000 -0.040 0.000 1.248 401 I HN 0.555 nan 8.210 nan 0.000 0.453 402 E N 2.408 122.625 120.200 0.028 0.000 2.200 402 E HA 0.414 4.758 4.350 -0.011 0.000 0.283 402 E C -0.919 175.690 176.600 0.015 0.000 1.015 402 E CA -0.380 56.040 56.400 0.033 0.000 0.819 402 E CB 1.273 30.986 29.700 0.020 0.000 1.081 402 E HN 0.785 nan 8.360 nan 0.000 0.397 403 T N 1.184 115.767 114.554 0.047 0.000 2.940 403 T HA 0.315 4.659 4.350 -0.011 0.000 0.288 403 T C 0.583 175.319 174.700 0.059 0.000 1.045 403 T CA -0.989 61.153 62.100 0.069 0.000 1.018 403 T CB 1.036 70.000 68.868 0.160 0.000 1.151 403 T HN 0.629 nan 8.240 nan 0.000 0.529 404 M N 1.774 121.406 119.600 0.053 0.000 2.394 404 M HA 0.230 4.704 4.480 -0.011 0.000 0.394 404 M C 1.153 177.450 176.300 -0.006 0.000 1.611 404 M CA 2.262 57.569 55.300 0.013 0.000 0.941 404 M CB -1.076 31.524 32.600 0.000 0.000 2.094 404 M HN 1.377 nan 8.290 nan 0.000 0.485 405 G N 2.755 111.547 108.800 -0.014 0.000 2.134 405 G HA2 -0.089 3.865 3.960 -0.011 0.000 0.209 405 G HA3 -0.089 3.865 3.960 -0.011 0.000 0.209 405 G C 0.617 175.546 174.900 0.048 0.000 0.993 405 G CA 0.065 45.150 45.100 -0.024 0.000 0.669 405 G HN 1.898 nan 8.290 nan 0.000 0.519 406 G N -2.093 106.750 108.800 0.073 0.000 2.149 406 G HA2 0.079 4.032 3.960 -0.011 0.000 0.235 406 G HA3 0.079 4.032 3.960 -0.011 0.000 0.235 406 G C 0.252 175.280 174.900 0.214 0.000 1.018 406 G CA 0.456 45.627 45.100 0.118 0.000 0.728 406 G HN 1.579 nan 8.290 nan 0.000 0.508 407 V N 0.846 120.872 119.914 0.185 0.000 2.617 407 V HA 0.737 4.851 4.120 -0.011 0.000 0.298 407 V C 0.711 176.873 176.094 0.113 0.000 1.048 407 V CA -0.301 62.128 62.300 0.214 0.000 0.964 407 V CB 1.867 33.800 31.823 0.184 0.000 1.004 407 V HN 0.534 nan 8.190 nan 0.000 0.466 408 M N 3.503 123.159 119.600 0.093 0.000 2.209 408 M HA 0.494 4.968 4.480 -0.011 0.000 0.355 408 M C -0.497 175.848 176.300 0.076 0.000 1.171 408 M CA 0.455 55.792 55.300 0.062 0.000 1.069 408 M CB 1.268 33.887 32.600 0.031 0.000 1.622 408 M HN 0.695 nan 8.290 nan 0.000 0.459 409 T N 3.441 118.044 114.554 0.081 0.000 2.812 409 T HA 0.408 4.751 4.350 -0.011 0.000 0.282 409 T C -0.699 174.032 174.700 0.053 0.000 0.990 409 T CA -0.541 61.622 62.100 0.104 0.000 0.960 409 T CB 1.504 70.506 68.868 0.224 0.000 0.948 409 T HN 0.697 nan 8.240 nan 0.000 0.438 410 T N 3.896 118.458 114.554 0.014 0.000 2.806 410 T HA 0.339 4.682 4.350 -0.011 0.000 0.290 410 T C 0.865 175.506 174.700 -0.099 0.000 0.966 410 T CA -0.464 61.601 62.100 -0.059 0.000 1.060 410 T CB 1.043 69.880 68.868 -0.052 0.000 0.927 410 T HN 0.252 nan 8.240 nan 0.000 0.485 411 L N 3.189 124.261 121.223 -0.253 0.000 2.269 411 L HA 0.461 4.794 4.340 -0.011 0.000 0.200 411 L C 0.306 177.042 176.870 -0.222 0.000 1.069 411 L CA 1.004 55.691 54.840 -0.255 0.000 0.804 411 L CB 0.167 41.798 42.059 -0.713 0.000 0.987 411 L HN 0.588 nan 8.230 nan 0.000 0.468 412 I N -0.329 120.124 120.570 -0.195 0.000 2.436 412 I HA 0.488 4.652 4.170 -0.011 0.000 0.289 412 I C -0.215 175.861 176.117 -0.069 0.000 1.010 412 I CA -0.681 60.562 61.300 -0.096 0.000 1.098 412 I CB 1.661 39.680 38.000 0.031 0.000 1.266 412 I HN -0.068 nan 8.210 nan 0.000 0.434 413 A N 6.458 129.229 122.820 -0.081 0.000 2.316 413 A HA 0.442 4.756 4.320 -0.011 0.000 0.284 413 A C 0.135 177.705 177.584 -0.025 0.000 1.115 413 A CA -0.671 51.334 52.037 -0.053 0.000 0.812 413 A CB 0.444 19.405 19.000 -0.065 0.000 1.064 413 A HN 0.797 nan 8.150 nan 0.000 0.489 414 K N 1.237 121.629 120.400 -0.014 0.000 2.518 414 K HA -0.037 4.277 4.320 -0.011 0.000 0.276 414 K C -0.198 176.400 176.600 -0.004 0.000 0.974 414 K CA 0.964 57.249 56.287 -0.003 0.000 0.986 414 K CB -0.213 32.285 32.500 -0.003 0.000 0.901 414 K HN 0.792 nan 8.250 nan 0.000 0.497 415 N N -0.747 117.954 118.700 0.002 0.000 2.800 415 N HA -0.163 4.570 4.740 -0.011 0.000 0.250 415 N C -1.156 174.355 175.510 0.002 0.000 1.078 415 N CA 1.076 54.128 53.050 0.003 0.000 0.804 415 N CB -1.278 37.208 38.487 -0.000 0.000 1.135 415 N HN 0.738 nan 8.380 nan 0.000 0.565 416 T N 1.457 116.012 114.554 0.002 0.000 2.834 416 T HA 0.232 4.576 4.350 -0.011 0.000 0.298 416 T C 0.962 175.671 174.700 0.015 0.000 0.966 416 T CA 0.098 62.201 62.100 0.004 0.000 1.141 416 T CB 0.594 69.462 68.868 0.000 0.000 0.905 416 T HN 0.247 nan 8.240 nan 0.000 0.535 417 T N 1.648 116.211 114.554 0.015 0.000 2.940 417 T HA 0.358 4.702 4.350 -0.011 0.000 0.309 417 T C 0.303 175.020 174.700 0.028 0.000 1.056 417 T CA -0.903 61.209 62.100 0.019 0.000 1.137 417 T CB -0.108 68.770 68.868 0.017 0.000 0.976 417 T HN 0.520 nan 8.240 nan 0.000 0.547 418 I N 0.221 120.809 120.570 0.030 0.000 2.577 418 I HA 0.705 4.868 4.170 -0.011 0.000 0.305 418 I C -2.463 173.674 176.117 0.033 0.000 0.986 418 I CA -2.841 58.481 61.300 0.038 0.000 1.189 418 I CB 0.403 38.428 38.000 0.041 0.000 1.355 418 I HN 0.451 nan 8.210 nan 0.000 0.476 419 P HA 0.316 nan 4.420 nan 0.000 0.274 419 P C -0.678 176.654 177.300 0.055 0.000 1.231 419 P CA -0.172 62.957 63.100 0.049 0.000 0.790 419 P CB 1.132 32.859 31.700 0.045 0.000 0.951 420 T N -0.149 114.449 114.554 0.072 0.000 2.889 420 T HA 0.513 4.856 4.350 -0.011 0.000 0.315 420 T C -1.610 173.160 174.700 0.117 0.000 1.291 420 T CA -0.718 61.433 62.100 0.085 0.000 1.028 420 T CB 1.518 70.433 68.868 0.079 0.000 1.235 420 T HN 0.584 nan 8.240 nan 0.000 0.491 421 K N 1.851 122.330 120.400 0.132 0.000 2.498 421 K HA 0.648 4.962 4.320 -0.011 0.000 0.254 421 K C -2.012 174.727 176.600 0.231 0.000 0.933 421 K CA -0.688 55.698 56.287 0.165 0.000 0.806 421 K CB 1.620 34.186 32.500 0.111 0.000 1.301 421 K HN 0.781 nan 8.250 nan 0.000 0.432 422 H N 0.050 119.193 119.070 0.122 0.000 3.085 422 H HA 0.469 5.019 4.556 -0.009 0.000 0.356 422 H C -1.816 173.586 175.328 0.122 0.000 1.178 422 H CA -0.311 55.792 56.048 0.092 0.000 1.214 422 H CB 2.110 31.903 29.762 0.051 0.000 1.881 422 H HN 0.541 nan 8.280 nan 0.000 0.538 423 S N 2.806 118.278 115.700 -0.379 0.000 2.548 423 S HA 0.489 4.952 4.470 -0.011 0.000 0.286 423 S C -1.384 173.072 174.600 -0.240 0.000 1.098 423 S CA -0.824 57.281 58.200 -0.157 0.000 0.930 423 S CB 2.176 65.327 63.200 -0.081 0.000 1.070 423 S HN 0.608 nan 8.310 nan 0.000 0.480 424 Q N 1.478 121.274 119.800 -0.006 0.000 2.353 424 Q HA 0.554 4.888 4.340 -0.011 0.000 0.275 424 Q C -1.905 174.097 176.000 0.002 0.000 1.029 424 Q CA -0.613 55.159 55.803 -0.053 0.000 0.848 424 Q CB 1.631 30.331 28.738 -0.062 0.000 1.390 424 Q HN 0.516 nan 8.270 nan 0.000 0.401 425 V N 4.136 123.980 119.914 -0.117 0.000 2.546 425 V HA 0.472 4.585 4.120 -0.011 0.000 0.284 425 V C -0.494 175.467 176.094 -0.221 0.000 1.050 425 V CA 0.120 62.397 62.300 -0.039 0.000 0.981 425 V CB 0.400 32.199 31.823 -0.040 0.000 0.990 425 V HN 0.591 nan 8.190 nan 0.000 0.474 426 F N 1.623 121.586 119.950 0.022 0.000 2.661 426 F HA 0.787 5.312 4.527 -0.004 0.000 0.347 426 F C 0.632 176.442 175.800 0.016 0.000 1.086 426 F CA -0.452 57.560 58.000 0.020 0.000 1.016 426 F CB 1.951 40.966 39.000 0.025 0.000 1.368 426 F HN 0.508 nan 8.300 nan 0.000 0.505 427 S N -1.479 114.361 115.700 0.234 0.000 3.144 427 S HA 0.597 5.061 4.470 -0.011 0.000 0.325 427 S C -1.188 173.477 174.600 0.108 0.000 1.161 427 S CA -0.346 57.929 58.200 0.126 0.000 0.920 427 S CB 1.027 64.268 63.200 0.068 0.000 1.340 427 S HN 0.738 nan 8.310 nan 0.000 0.681 428 T N 0.061 114.655 114.554 0.067 0.000 2.875 428 T HA 0.726 5.070 4.350 -0.011 0.000 0.284 428 T C 0.912 175.646 174.700 0.057 0.000 0.995 428 T CA -0.100 62.031 62.100 0.051 0.000 1.060 428 T CB 1.337 70.225 68.868 0.034 0.000 0.967 428 T HN 0.714 nan 8.240 nan 0.000 0.476 429 A N 1.759 124.615 122.820 0.059 0.000 1.970 429 A HA 0.192 4.505 4.320 -0.011 0.000 0.216 429 A C 0.833 178.491 177.584 0.124 0.000 1.170 429 A CA 0.624 52.718 52.037 0.095 0.000 0.645 429 A CB -0.150 18.867 19.000 0.029 0.000 0.816 429 A HN 0.801 nan 8.150 nan 0.000 0.447 430 E N 1.073 121.295 120.200 0.036 0.000 2.290 430 E HA 0.249 4.592 4.350 -0.011 0.000 0.274 430 E C -1.714 174.899 176.600 0.022 0.000 0.889 430 E CA -0.869 55.538 56.400 0.012 0.000 0.760 430 E CB 0.977 30.653 29.700 -0.039 0.000 1.206 430 E HN 0.185 nan 8.360 nan 0.000 0.419 431 D N 2.291 122.700 120.400 0.014 0.000 2.973 431 D HA -0.147 4.487 4.640 -0.011 0.000 0.214 431 D C 0.505 176.826 176.300 0.035 0.000 1.079 431 D CA 1.068 55.079 54.000 0.019 0.000 0.797 431 D CB 0.104 40.919 40.800 0.025 0.000 1.168 431 D HN 0.412 nan 8.370 nan 0.000 0.515 432 N N 0.402 119.118 118.700 0.026 0.000 2.753 432 N HA -0.246 4.488 4.740 -0.011 0.000 0.251 432 N C -0.065 175.463 175.510 0.031 0.000 1.097 432 N CA 0.674 53.740 53.050 0.027 0.000 0.786 432 N CB -1.334 37.171 38.487 0.030 0.000 1.137 432 N HN 0.654 nan 8.380 nan 0.000 0.566 433 Q N 0.459 120.278 119.800 0.032 0.000 2.247 433 Q HA 0.125 4.459 4.340 -0.011 0.000 0.288 433 Q C 1.198 177.212 176.000 0.024 0.000 1.079 433 Q CA 0.828 56.649 55.803 0.030 0.000 0.932 433 Q CB 0.404 29.159 28.738 0.027 0.000 1.133 433 Q HN 0.426 nan 8.270 nan 0.000 0.377 434 S N 2.145 117.858 115.700 0.023 0.000 2.535 434 S HA 0.432 4.896 4.470 -0.011 0.000 0.214 434 S C 0.115 174.724 174.600 0.016 0.000 0.980 434 S CA 0.065 58.277 58.200 0.019 0.000 0.907 434 S CB 0.727 63.938 63.200 0.019 0.000 0.790 434 S HN 0.590 nan 8.310 nan 0.000 0.510 435 A N 0.832 123.659 122.820 0.012 0.000 2.594 435 A HA 0.741 5.055 4.320 -0.011 0.000 0.295 435 A C -0.671 176.906 177.584 -0.012 0.000 1.071 435 A CA -0.430 51.607 52.037 0.002 0.000 0.685 435 A CB 1.521 20.520 19.000 -0.001 0.000 1.285 435 A HN 1.081 nan 8.150 nan 0.000 0.405 436 V N -1.372 118.521 119.914 -0.036 0.000 3.074 436 V HA 0.957 5.070 4.120 -0.011 0.000 0.314 436 V C -0.412 175.588 176.094 -0.157 0.000 1.117 436 V CA -0.538 61.717 62.300 -0.076 0.000 1.014 436 V CB 1.666 33.444 31.823 -0.075 0.000 1.057 436 V HN 0.910 nan 8.190 nan 0.000 0.438 437 T N 4.486 118.915 114.554 -0.209 0.000 2.823 437 T HA 0.661 5.005 4.350 -0.011 0.000 0.279 437 T C -0.445 173.958 174.700 -0.495 0.000 0.998 437 T CA -0.218 61.651 62.100 -0.384 0.000 0.994 437 T CB 1.163 69.799 68.868 -0.387 0.000 0.960 437 T HN 0.633 nan 8.240 nan 0.000 0.448 438 I N 4.182 124.313 120.570 -0.732 0.000 2.388 438 I HA 0.205 4.369 4.170 -0.011 0.000 0.281 438 I C 0.029 175.835 176.117 -0.518 0.000 1.046 438 I CA -0.598 60.292 61.300 -0.683 0.000 1.187 438 I CB 0.297 37.592 38.000 -1.175 0.000 1.351 438 I HN 0.600 nan 8.210 nan 0.000 0.472 439 H N 5.312 124.272 119.070 -0.183 0.000 2.761 439 H HA 0.303 4.852 4.556 -0.012 0.000 0.284 439 H C -0.151 175.170 175.328 -0.011 0.000 1.105 439 H CA -0.359 55.640 56.048 -0.081 0.000 1.352 439 H CB 1.671 31.398 29.762 -0.057 0.000 1.423 439 H HN 0.206 nan 8.280 nan 0.000 0.464 440 V N 6.247 126.234 119.914 0.122 0.000 2.530 440 V HA 0.191 4.305 4.120 -0.011 0.000 0.282 440 V C 0.523 176.708 176.094 0.151 0.000 1.048 440 V CA -0.322 62.081 62.300 0.173 0.000 0.997 440 V CB 0.842 32.728 31.823 0.106 0.000 0.987 440 V HN 0.496 nan 8.190 nan 0.000 0.477 441 L N 4.333 125.659 121.223 0.172 0.000 2.409 441 L HA 0.603 4.937 4.340 -0.011 0.000 0.262 441 L C -0.477 176.460 176.870 0.113 0.000 0.992 441 L CA -0.415 54.491 54.840 0.110 0.000 0.817 441 L CB 2.164 44.267 42.059 0.074 0.000 1.350 441 L HN 0.641 nan 8.230 nan 0.000 0.411 442 Q N 1.570 121.415 119.800 0.074 0.000 2.333 442 Q HA 0.762 5.096 4.340 -0.011 0.000 0.267 442 Q C -0.664 175.354 176.000 0.030 0.000 1.012 442 Q CA -0.318 55.521 55.803 0.059 0.000 0.824 442 Q CB 2.347 31.118 28.738 0.054 0.000 1.290 442 Q HN 0.861 nan 8.270 nan 0.000 0.449 443 G N 2.213 111.026 108.800 0.022 0.000 2.368 443 G HA2 0.006 3.959 3.960 -0.011 0.000 0.302 443 G HA3 0.006 3.959 3.960 -0.011 0.000 0.302 443 G C -0.779 174.121 174.900 -0.002 0.000 1.329 443 G CA -0.526 44.577 45.100 0.004 0.000 0.935 443 G HN 0.516 nan 8.290 nan 0.000 0.590 444 E N -0.335 119.858 120.200 -0.011 0.000 2.562 444 E HA 0.150 4.494 4.350 -0.011 0.000 0.214 444 E C 0.749 177.336 176.600 -0.021 0.000 0.979 444 E CA -0.057 56.335 56.400 -0.013 0.000 1.002 444 E CB 0.603 30.296 29.700 -0.012 0.000 1.048 444 E HN 0.330 nan 8.360 nan 0.000 0.488 445 R N 1.281 121.760 120.500 -0.036 0.000 2.410 445 R HA 0.238 4.572 4.340 -0.011 0.000 0.288 445 R C 1.214 177.476 176.300 -0.064 0.000 1.051 445 R CA -0.369 55.693 56.100 -0.064 0.000 1.021 445 R CB 0.953 31.196 30.300 -0.094 0.000 1.032 445 R HN -0.165 nan 8.270 nan 0.000 0.481 446 K N 1.866 122.221 120.400 -0.074 0.000 2.217 446 K HA -0.005 4.308 4.320 -0.011 0.000 0.202 446 K C 0.496 177.057 176.600 -0.066 0.000 1.051 446 K CA 0.856 57.139 56.287 -0.007 0.000 0.952 446 K CB 0.143 32.697 32.500 0.091 0.000 0.736 446 K HN 0.327 nan 8.250 nan 0.000 0.453 447 R N 0.642 120.924 120.500 -0.365 0.000 2.248 447 R HA 0.198 4.531 4.340 -0.011 0.000 0.328 447 R C 1.026 177.198 176.300 -0.213 0.000 1.067 447 R CA -0.110 55.659 56.100 -0.552 0.000 0.924 447 R CB 0.979 30.789 30.300 -0.818 0.000 1.013 447 R HN 0.043 nan 8.270 nan 0.000 0.454 448 A N 3.246 126.013 122.820 -0.088 0.000 2.067 448 A HA -0.131 4.182 4.320 -0.011 0.000 0.219 448 A C 1.916 179.456 177.584 -0.073 0.000 1.158 448 A CA 1.698 53.705 52.037 -0.050 0.000 0.661 448 A CB -0.159 18.828 19.000 -0.022 0.000 0.801 448 A HN 0.787 nan 8.150 nan 0.000 0.452 449 A N -1.059 121.704 122.820 -0.095 0.000 2.167 449 A HA 0.024 4.337 4.320 -0.011 0.000 0.214 449 A C 1.257 178.793 177.584 -0.080 0.000 1.151 449 A CA 1.249 53.237 52.037 -0.082 0.000 0.735 449 A CB -0.128 18.828 19.000 -0.074 0.000 0.802 449 A HN 0.332 nan 8.150 nan 0.000 0.467 450 D N -0.173 120.167 120.400 -0.100 0.000 2.402 450 D HA 0.123 4.757 4.640 -0.011 0.000 0.216 450 D C -0.404 175.857 176.300 -0.064 0.000 1.128 450 D CA 0.063 54.008 54.000 -0.090 0.000 0.833 450 D CB 0.145 40.869 40.800 -0.127 0.000 0.971 450 D HN 0.242 nan 8.370 nan 0.000 0.503 451 N N 0.477 119.147 118.700 -0.052 0.000 2.402 451 N HA 0.190 4.924 4.740 -0.011 0.000 0.294 451 N C -0.286 175.215 175.510 -0.014 0.000 1.203 451 N CA -0.568 52.465 53.050 -0.028 0.000 0.838 451 N CB 1.711 40.186 38.487 -0.020 0.000 1.306 451 N HN -0.231 nan 8.380 nan 0.000 0.510 452 K N 0.232 120.632 120.400 -0.000 0.000 2.312 452 K HA 0.162 4.475 4.320 -0.011 0.000 0.287 452 K C -0.234 176.379 176.600 0.022 0.000 1.062 452 K CA -0.073 56.218 56.287 0.008 0.000 0.934 452 K CB 0.216 32.722 32.500 0.010 0.000 1.027 452 K HN 0.391 nan 8.250 nan 0.000 0.478 453 S N 4.928 120.640 115.700 0.020 0.000 2.488 453 S HA 0.172 4.636 4.470 -0.011 0.000 0.278 453 S C 0.684 175.307 174.600 0.038 0.000 1.259 453 S CA -0.464 57.758 58.200 0.036 0.000 1.061 453 S CB 0.023 63.242 63.200 0.032 0.000 0.910 453 S HN 0.707 nan 8.310 nan 0.000 0.491 454 L N 4.791 126.044 121.223 0.050 0.000 2.638 454 L HA 0.446 4.780 4.340 -0.011 0.000 0.232 454 L C 1.145 178.034 176.870 0.031 0.000 1.099 454 L CA 0.228 55.089 54.840 0.036 0.000 0.883 454 L CB 0.062 42.144 42.059 0.038 0.000 1.136 454 L HN 0.887 nan 8.230 nan 0.000 0.492 455 G N 0.375 109.205 108.800 0.050 0.000 2.353 455 G HA2 0.278 4.231 3.960 -0.011 0.000 0.308 455 G HA3 0.278 4.231 3.960 -0.011 0.000 0.308 455 G C -1.945 172.995 174.900 0.068 0.000 1.418 455 G CA -0.684 44.448 45.100 0.053 0.000 0.966 455 G HN 0.070 nan 8.290 nan 0.000 0.638 456 Q N -1.366 118.472 119.800 0.064 0.000 2.426 456 Q HA 0.793 5.126 4.340 -0.011 0.000 0.278 456 Q C -1.320 174.728 176.000 0.079 0.000 1.007 456 Q CA -1.235 54.564 55.803 -0.007 0.000 0.850 456 Q CB 2.417 31.086 28.738 -0.115 0.000 1.427 456 Q HN 1.718 nan 8.270 nan 0.000 0.391 457 F N -1.086 118.789 119.950 -0.126 0.000 2.613 457 F HA 0.637 5.157 4.527 -0.012 0.000 0.310 457 F C -1.488 174.241 175.800 -0.118 0.000 1.085 457 F CA -1.002 56.937 58.000 -0.101 0.000 0.945 457 F CB 1.690 40.645 39.000 -0.075 0.000 1.298 457 F HN 0.605 nan 8.300 nan 0.000 0.455 458 N N 1.462 120.169 118.700 0.011 0.000 2.443 458 N HA 0.611 5.345 4.740 -0.011 0.000 0.295 458 N C -1.830 173.735 175.510 0.092 0.000 1.076 458 N CA -0.901 52.116 53.050 -0.055 0.000 0.919 458 N CB 2.199 40.669 38.487 -0.028 0.000 1.176 458 N HN 0.684 nan 8.380 nan 0.000 0.487 459 L N 1.815 123.048 121.223 0.017 0.000 2.343 459 L HA 0.535 4.869 4.340 -0.011 0.000 0.278 459 L C -1.282 175.607 176.870 0.031 0.000 0.996 459 L CA -0.372 54.512 54.840 0.073 0.000 0.831 459 L CB 0.855 42.968 42.059 0.090 0.000 1.232 459 L HN 0.506 nan 8.230 nan 0.000 0.413 460 D N 3.005 123.428 120.400 0.038 0.000 2.616 460 D HA 0.670 5.304 4.640 -0.011 0.000 0.260 460 D C 0.741 177.058 176.300 0.027 0.000 1.158 460 D CA 0.341 54.356 54.000 0.025 0.000 1.085 460 D CB 1.113 41.926 40.800 0.021 0.000 1.222 460 D HN 0.797 nan 8.370 nan 0.000 0.626 461 G N -0.183 108.630 108.800 0.022 0.000 2.147 461 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.244 461 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.244 461 G C 0.098 175.011 174.900 0.021 0.000 1.005 461 G CA -0.093 45.019 45.100 0.020 0.000 0.713 461 G HN 0.391 nan 8.290 nan 0.000 0.515 462 I N 1.069 121.652 120.570 0.021 0.000 2.452 462 I HA 0.124 4.287 4.170 -0.011 0.000 0.287 462 I C 0.772 176.900 176.117 0.019 0.000 1.079 462 I CA -0.440 60.873 61.300 0.022 0.000 1.387 462 I CB 0.304 38.318 38.000 0.023 0.000 1.404 462 I HN 0.159 nan 8.210 nan 0.000 0.522 463 N N 7.757 126.468 118.700 0.018 0.000 2.508 463 N HA 0.192 4.925 4.740 -0.011 0.000 0.264 463 N C -2.432 173.087 175.510 0.015 0.000 1.216 463 N CA -0.943 52.116 53.050 0.015 0.000 0.943 463 N CB 0.133 38.628 38.487 0.014 0.000 1.113 463 N HN 0.370 nan 8.380 nan 0.000 0.447 464 P HA 0.145 nan 4.420 nan 0.000 0.264 464 P C -1.181 176.126 177.300 0.012 0.000 1.183 464 P CA 0.292 63.400 63.100 0.014 0.000 0.763 464 P CB 0.602 32.310 31.700 0.013 0.000 0.807 465 A N 3.594 126.421 122.820 0.011 0.000 2.581 465 A HA 0.562 4.875 4.320 -0.011 0.000 0.294 465 A C -3.080 174.506 177.584 0.003 0.000 1.035 465 A CA -1.236 50.805 52.037 0.007 0.000 0.684 465 A CB 0.186 19.191 19.000 0.007 0.000 1.282 465 A HN 0.246 nan 8.150 nan 0.000 0.417 466 P HA 0.280 nan 4.420 nan 0.000 0.268 466 P C -0.325 176.963 177.300 -0.021 0.000 1.208 466 P CA -0.100 62.990 63.100 -0.016 0.000 0.777 466 P CB 0.309 31.996 31.700 -0.022 0.000 0.875 467 R N 1.626 122.102 120.500 -0.039 0.000 2.585 467 R HA 0.313 4.646 4.340 -0.011 0.000 0.275 467 R C 0.968 177.240 176.300 -0.045 0.000 1.018 467 R CA 0.331 56.405 56.100 -0.044 0.000 1.072 467 R CB -1.026 29.219 30.300 -0.092 0.000 0.953 467 R HN 0.759 nan 8.270 nan 0.000 0.419 468 G N 2.336 111.128 108.800 -0.013 0.000 2.199 468 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.254 468 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.254 468 G C 0.697 175.596 174.900 -0.001 0.000 0.982 468 G CA 0.330 45.428 45.100 -0.004 0.000 0.632 468 G HN 0.525 nan 8.290 nan 0.000 0.529 469 M N 0.369 119.967 119.600 -0.003 0.000 2.248 469 M HA 0.174 4.648 4.480 -0.011 0.000 0.265 469 M C -1.269 175.037 176.300 0.010 0.000 1.079 469 M CA 0.466 55.766 55.300 -0.001 0.000 1.150 469 M CB -2.093 30.504 32.600 -0.005 0.000 1.366 469 M HN 0.102 nan 8.290 nan 0.000 0.433 470 P HA 0.039 nan 4.420 nan 0.000 0.269 470 P C -0.676 176.646 177.300 0.035 0.000 1.217 470 P CA 0.348 63.464 63.100 0.026 0.000 0.783 470 P CB 0.306 32.025 31.700 0.032 0.000 0.898 471 Q N 1.251 121.074 119.800 0.038 0.000 2.401 471 Q HA 0.410 4.743 4.340 -0.011 0.000 0.260 471 Q C -0.892 175.148 176.000 0.066 0.000 1.034 471 Q CA -0.325 55.506 55.803 0.046 0.000 0.737 471 Q CB 0.957 29.712 28.738 0.029 0.000 1.227 471 Q HN 0.305 nan 8.270 nan 0.000 0.488 472 I N 2.168 122.798 120.570 0.100 0.000 2.354 472 I HA 0.255 4.419 4.170 -0.011 0.000 0.286 472 I C 0.029 176.252 176.117 0.177 0.000 1.007 472 I CA -0.290 61.084 61.300 0.125 0.000 1.167 472 I CB 1.412 39.488 38.000 0.126 0.000 1.320 472 I HN 0.581 nan 8.210 nan 0.000 0.458 473 E N 6.237 126.524 120.200 0.145 0.000 2.081 473 E HA 0.341 4.685 4.350 -0.011 0.000 0.281 473 E C -1.180 175.535 176.600 0.192 0.000 0.986 473 E CA -0.449 56.045 56.400 0.157 0.000 0.796 473 E CB 1.669 31.424 29.700 0.093 0.000 1.085 473 E HN 0.313 nan 8.360 nan 0.000 0.398 474 V N 4.455 124.533 119.914 0.274 0.000 2.406 474 V HA 0.222 4.335 4.120 -0.011 0.000 0.272 474 V C 0.160 176.447 176.094 0.323 0.000 1.043 474 V CA -0.222 62.263 62.300 0.308 0.000 0.915 474 V CB 1.506 33.523 31.823 0.324 0.000 0.988 474 V HN 0.631 nan 8.190 nan 0.000 0.466 475 T N 5.919 120.657 114.554 0.306 0.000 2.807 475 T HA 0.623 4.967 4.350 -0.011 0.000 0.279 475 T C -0.832 174.102 174.700 0.390 0.000 0.993 475 T CA -0.181 62.093 62.100 0.290 0.000 0.970 475 T CB 0.886 69.846 68.868 0.153 0.000 0.950 475 T HN 0.279 nan 8.240 nan 0.000 0.441 476 F N 2.678 122.706 119.950 0.130 0.000 2.467 476 F HA 0.487 5.007 4.527 -0.011 0.000 0.336 476 F C 0.231 176.108 175.800 0.127 0.000 1.123 476 F CA -1.219 56.862 58.000 0.135 0.000 0.964 476 F CB 1.498 40.586 39.000 0.145 0.000 1.136 476 F HN 0.442 nan 8.300 nan 0.000 0.447 477 D N 5.361 125.895 120.400 0.223 0.000 2.855 477 D HA 0.445 5.078 4.640 -0.011 0.000 0.241 477 D C -1.223 175.195 176.300 0.197 0.000 1.277 477 D CA -0.139 53.977 54.000 0.193 0.000 0.918 477 D CB 1.597 42.478 40.800 0.136 0.000 1.462 477 D HN 0.422 nan 8.370 nan 0.000 0.559 478 I N 2.606 123.275 120.570 0.166 0.000 2.509 478 I HA 0.316 4.479 4.170 -0.011 0.000 0.293 478 I C -0.101 176.086 176.117 0.116 0.000 1.020 478 I CA -0.837 60.544 61.300 0.134 0.000 1.088 478 I CB 1.967 40.026 38.000 0.100 0.000 1.267 478 I HN 0.294 nan 8.210 nan 0.000 0.430 479 D N 4.206 124.674 120.400 0.113 0.000 2.616 479 D HA 0.490 5.123 4.640 -0.011 0.000 0.260 479 D C 0.842 177.177 176.300 0.058 0.000 1.158 479 D CA -0.748 53.304 54.000 0.086 0.000 1.085 479 D CB 0.795 41.658 40.800 0.105 0.000 1.222 479 D HN 0.454 nan 8.370 nan 0.000 0.626 480 A N -0.649 122.199 122.820 0.047 0.000 2.067 480 A HA -0.115 4.199 4.320 -0.011 0.000 0.219 480 A C 1.247 178.847 177.584 0.028 0.000 1.158 480 A CA 1.305 53.362 52.037 0.033 0.000 0.661 480 A CB -0.696 18.320 19.000 0.027 0.000 0.801 480 A HN 0.481 nan 8.150 nan 0.000 0.452 481 D N -0.837 119.583 120.400 0.033 0.000 2.277 481 D HA 0.186 4.819 4.640 -0.011 0.000 0.208 481 D C 1.494 177.802 176.300 0.013 0.000 0.962 481 D CA 1.187 55.201 54.000 0.022 0.000 0.865 481 D CB -0.250 40.566 40.800 0.026 0.000 0.939 481 D HN 0.536 nan 8.370 nan 0.000 0.510 482 G N 0.818 109.630 108.800 0.020 0.000 2.249 482 G HA2 -0.318 3.636 3.960 -0.011 0.000 0.273 482 G HA3 -0.318 3.636 3.960 -0.011 0.000 0.273 482 G C 0.181 175.071 174.900 -0.017 0.000 1.036 482 G CA 0.016 45.122 45.100 0.011 0.000 0.824 482 G HN 0.331 nan 8.290 nan 0.000 0.504 483 I N -0.257 120.291 120.570 -0.036 0.000 2.474 483 I HA 0.448 4.611 4.170 -0.011 0.000 0.287 483 I C 0.480 176.487 176.117 -0.183 0.000 1.048 483 I CA -0.814 60.406 61.300 -0.133 0.000 1.383 483 I CB 1.358 39.245 38.000 -0.189 0.000 1.412 483 I HN 0.160 nan 8.210 nan 0.000 0.531 484 L N 7.439 128.523 121.223 -0.232 0.000 2.287 484 L HA 0.403 4.737 4.340 -0.011 0.000 0.287 484 L C -0.747 175.914 176.870 -0.349 0.000 1.022 484 L CA 0.016 54.737 54.840 -0.198 0.000 0.814 484 L CB 0.382 42.373 42.059 -0.113 0.000 1.217 484 L HN 0.448 nan 8.230 nan 0.000 0.420 485 H N 4.951 123.955 119.070 -0.109 0.000 2.488 485 H HA 0.576 5.125 4.556 -0.011 0.000 0.322 485 H C -0.939 174.261 175.328 -0.213 0.000 1.078 485 H CA -0.580 55.386 56.048 -0.137 0.000 1.260 485 H CB 1.805 31.517 29.762 -0.083 0.000 1.425 485 H HN 0.420 nan 8.280 nan 0.000 0.471 486 V N 2.807 122.618 119.914 -0.172 0.000 2.656 486 V HA 0.381 4.494 4.120 -0.011 0.000 0.307 486 V C -0.207 175.779 176.094 -0.179 0.000 1.051 486 V CA -0.765 61.398 62.300 -0.230 0.000 0.893 486 V CB 1.980 33.574 31.823 -0.381 0.000 0.999 486 V HN 0.930 nan 8.190 nan 0.000 0.426 487 S N 2.383 118.074 115.700 -0.015 0.000 2.546 487 S HA 0.937 5.401 4.470 -0.011 0.000 0.274 487 S C -0.812 173.922 174.600 0.224 0.000 1.121 487 S CA -0.398 57.796 58.200 -0.009 0.000 0.887 487 S CB 2.191 65.378 63.200 -0.023 0.000 1.094 487 S HN 1.574 nan 8.310 nan 0.000 0.474 488 A N 2.047 125.035 122.820 0.279 0.000 2.353 488 A HA 0.804 5.118 4.320 -0.011 0.000 0.299 488 A C -0.631 177.059 177.584 0.175 0.000 1.089 488 A CA -0.719 51.489 52.037 0.286 0.000 0.736 488 A CB 1.297 20.515 19.000 0.362 0.000 1.195 488 A HN 0.881 nan 8.150 nan 0.000 0.447 489 K N 2.331 122.808 120.400 0.129 0.000 2.378 489 K HA 0.413 4.727 4.320 -0.011 0.000 0.252 489 K C -1.822 174.826 176.600 0.079 0.000 0.931 489 K CA -0.505 55.834 56.287 0.087 0.000 0.794 489 K CB 1.743 34.282 32.500 0.064 0.000 1.181 489 K HN 0.700 nan 8.250 nan 0.000 0.425 490 D N 3.801 124.238 120.400 0.063 0.000 2.280 490 D HA 0.169 4.802 4.640 -0.011 0.000 0.236 490 D C 0.333 176.657 176.300 0.040 0.000 1.082 490 D CA -0.266 53.766 54.000 0.053 0.000 0.834 490 D CB 1.528 42.357 40.800 0.048 0.000 1.100 490 D HN 0.507 nan 8.370 nan 0.000 0.486 491 K N 2.911 123.333 120.400 0.037 0.000 2.362 491 K HA -0.130 4.184 4.320 -0.011 0.000 0.200 491 K C 1.104 177.717 176.600 0.021 0.000 1.046 491 K CA 0.702 57.006 56.287 0.028 0.000 0.952 491 K CB 0.157 32.672 32.500 0.025 0.000 0.753 491 K HN 0.394 nan 8.250 nan 0.000 0.466 492 N N 0.583 119.297 118.700 0.022 0.000 2.349 492 N HA -0.099 4.634 4.740 -0.011 0.000 0.180 492 N C 1.516 177.036 175.510 0.017 0.000 1.024 492 N CA 1.332 54.393 53.050 0.018 0.000 0.869 492 N CB 0.170 38.668 38.487 0.017 0.000 1.022 492 N HN 0.017 nan 8.380 nan 0.000 0.433 493 S N -1.773 113.939 115.700 0.020 0.000 2.540 493 S HA 0.320 4.784 4.470 -0.011 0.000 0.218 493 S C 1.515 176.125 174.600 0.018 0.000 0.977 493 S CA 0.332 58.543 58.200 0.018 0.000 0.918 493 S CB -0.087 63.125 63.200 0.020 0.000 0.806 493 S HN 0.546 nan 8.310 nan 0.000 0.496 494 G N 1.812 110.624 108.800 0.019 0.000 2.196 494 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.268 494 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.268 494 G C 0.103 175.015 174.900 0.020 0.000 0.975 494 G CA 0.625 45.735 45.100 0.018 0.000 0.648 494 G HN 0.584 nan 8.290 nan 0.000 0.538 495 K N 0.825 121.240 120.400 0.025 0.000 2.436 495 K HA 0.382 4.696 4.320 -0.011 0.000 0.275 495 K C 0.278 176.901 176.600 0.038 0.000 0.999 495 K CA 0.471 56.776 56.287 0.028 0.000 0.980 495 K CB 0.881 33.401 32.500 0.032 0.000 0.919 495 K HN 0.568 nan 8.250 nan 0.000 0.484 496 E N 1.706 121.927 120.200 0.034 0.000 2.383 496 E HA 0.175 4.518 4.350 -0.011 0.000 0.275 496 E C -1.416 175.198 176.600 0.024 0.000 0.918 496 E CA -0.690 55.732 56.400 0.037 0.000 0.764 496 E CB 1.673 31.382 29.700 0.015 0.000 1.252 496 E HN 0.257 nan 8.360 nan 0.000 0.449 497 Q N 1.964 121.781 119.800 0.028 0.000 2.345 497 Q HA 0.449 4.783 4.340 -0.011 0.000 0.275 497 Q C -1.529 174.217 176.000 -0.423 0.000 1.063 497 Q CA -0.636 55.113 55.803 -0.090 0.000 0.819 497 Q CB 2.413 31.235 28.738 0.141 0.000 1.356 497 Q HN 0.491 nan 8.270 nan 0.000 0.418 498 K N 2.429 122.489 120.400 -0.567 0.000 2.443 498 K HA 0.657 4.970 4.320 -0.011 0.000 0.252 498 K C -0.236 175.977 176.600 -0.645 0.000 0.933 498 K CA -0.468 55.477 56.287 -0.571 0.000 0.792 498 K CB 2.026 34.373 32.500 -0.256 0.000 1.185 498 K HN 0.602 nan 8.250 nan 0.000 0.425 499 I N -1.966 118.230 120.570 -0.624 0.000 3.206 499 I HA 0.628 4.791 4.170 -0.011 0.000 0.313 499 I C -0.801 175.197 176.117 -0.199 0.000 1.103 499 I CA -0.766 60.342 61.300 -0.320 0.000 0.985 499 I CB 2.546 40.418 38.000 -0.214 0.000 1.240 499 I HN 0.285 nan 8.210 nan 0.000 0.464 500 T N 3.510 117.967 114.554 -0.162 0.000 2.879 500 T HA 0.621 4.964 4.350 -0.011 0.000 0.290 500 T C -0.505 174.093 174.700 -0.171 0.000 0.993 500 T CA -0.207 61.773 62.100 -0.201 0.000 0.975 500 T CB 1.430 70.209 68.868 -0.150 0.000 0.981 500 T HN 0.406 nan 8.240 nan 0.000 0.439 501 I N 3.094 123.538 120.570 -0.210 0.000 2.410 501 I HA 0.328 4.492 4.170 -0.011 0.000 0.286 501 I C 0.304 176.343 176.117 -0.130 0.000 1.009 501 I CA -0.945 60.272 61.300 -0.139 0.000 1.111 501 I CB 1.611 39.540 38.000 -0.118 0.000 1.262 501 I HN 0.384 nan 8.210 nan 0.000 0.443 502 K N 3.310 123.657 120.400 -0.088 0.000 2.542 502 K HA 0.019 4.332 4.320 -0.011 0.000 0.276 502 K C 1.157 177.725 176.600 -0.052 0.000 0.963 502 K CA 0.316 56.563 56.287 -0.065 0.000 0.975 502 K CB 0.604 33.079 32.500 -0.042 0.000 0.901 502 K HN 0.767 nan 8.250 nan 0.000 0.506 503 A N 1.339 124.135 122.820 -0.040 0.000 2.014 503 A HA -0.111 4.202 4.320 -0.011 0.000 0.218 503 A C 1.899 179.474 177.584 -0.016 0.000 1.163 503 A CA 1.649 53.671 52.037 -0.026 0.000 0.652 503 A CB -0.408 18.582 19.000 -0.017 0.000 0.808 503 A HN 0.738 nan 8.150 nan 0.000 0.449 504 S N -0.148 115.542 115.700 -0.017 0.000 2.603 504 S HA 0.108 4.572 4.470 -0.011 0.000 0.220 504 S C 0.823 175.418 174.600 -0.008 0.000 0.967 504 S CA 0.425 58.618 58.200 -0.010 0.000 0.920 504 S CB -0.477 62.716 63.200 -0.011 0.000 0.773 504 S HN 0.345 nan 8.310 nan 0.000 0.529 505 S N 1.050 116.743 115.700 -0.011 0.000 2.617 505 S HA 0.615 5.078 4.470 -0.011 0.000 0.259 505 S C 1.126 175.727 174.600 0.001 0.000 1.301 505 S CA -0.149 58.047 58.200 -0.007 0.000 0.984 505 S CB -0.016 63.178 63.200 -0.011 0.000 0.954 505 S HN 1.203 nan 8.310 nan 0.000 0.572 506 G N -0.023 108.780 108.800 0.006 0.000 2.601 506 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.252 506 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.252 506 G C -0.685 174.219 174.900 0.007 0.000 1.294 506 G CA -0.405 44.701 45.100 0.010 0.000 0.912 506 G HN 0.703 nan 8.290 nan 0.000 0.574 507 L N 1.948 123.176 121.223 0.008 0.000 2.331 507 L HA 0.312 4.645 4.340 -0.011 0.000 0.278 507 L C 1.203 178.075 176.870 0.004 0.000 1.106 507 L CA -0.545 54.297 54.840 0.005 0.000 0.824 507 L CB 0.837 42.899 42.059 0.004 0.000 1.142 507 L HN 0.898 nan 8.230 nan 0.000 0.443 508 N N 1.760 120.462 118.700 0.002 0.000 2.290 508 N HA -0.040 4.694 4.740 -0.011 0.000 0.269 508 N C 0.569 176.080 175.510 0.001 0.000 1.295 508 N CA -0.172 52.879 53.050 0.001 0.000 0.932 508 N CB 0.416 38.903 38.487 0.000 0.000 1.128 508 N HN 0.514 nan 8.380 nan 0.000 0.532 509 E N -1.480 118.720 120.200 0.001 0.000 2.072 509 E HA -0.171 4.172 4.350 -0.011 0.000 0.191 509 E C 0.768 177.368 176.600 0.000 0.000 0.985 509 E CA 1.112 57.513 56.400 0.001 0.000 0.801 509 E CB -0.135 29.565 29.700 0.001 0.000 0.750 509 E HN 0.672 nan 8.360 nan 0.000 0.452 510 D N 0.495 120.894 120.400 -0.001 0.000 2.117 510 D HA -0.152 4.482 4.640 -0.011 0.000 0.197 510 D C 1.425 177.724 176.300 -0.002 0.000 0.987 510 D CA 1.076 55.075 54.000 -0.002 0.000 0.829 510 D CB 0.133 40.932 40.800 -0.002 0.000 0.961 510 D HN 0.154 nan 8.370 nan 0.000 0.460 511 E N -0.607 119.592 120.200 -0.002 0.000 2.274 511 E HA -0.060 4.283 4.350 -0.011 0.000 0.194 511 E C 2.174 178.773 176.600 -0.003 0.000 0.996 511 E CA 0.286 56.684 56.400 -0.003 0.000 0.840 511 E CB 0.165 29.863 29.700 -0.003 0.000 0.772 511 E HN 0.411 nan 8.360 nan 0.000 0.491 512 I N 0.944 121.513 120.570 -0.001 0.000 2.193 512 I HA -0.286 3.877 4.170 -0.011 0.000 0.240 512 I C 2.769 178.884 176.117 -0.002 0.000 1.084 512 I CA 1.122 62.422 61.300 -0.000 0.000 1.365 512 I CB -0.207 37.794 38.000 0.002 0.000 1.064 512 I HN 0.094 nan 8.210 nan 0.000 0.410 513 Q N 1.486 121.285 119.800 -0.002 0.000 2.112 513 Q HA -0.271 4.062 4.340 -0.011 0.000 0.206 513 Q C 2.139 178.136 176.000 -0.005 0.000 0.987 513 Q CA 1.878 57.679 55.803 -0.003 0.000 0.858 513 Q CB 0.033 28.770 28.738 -0.002 0.000 0.905 513 Q HN 0.389 nan 8.270 nan 0.000 0.420 514 K N -0.235 120.162 120.400 -0.006 0.000 2.097 514 K HA -0.157 4.156 4.320 -0.011 0.000 0.205 514 K C 2.082 178.676 176.600 -0.010 0.000 1.050 514 K CA 1.448 57.730 56.287 -0.008 0.000 0.938 514 K CB -0.144 32.351 32.500 -0.008 0.000 0.718 514 K HN 0.294 nan 8.250 nan 0.000 0.442 515 M N 0.675 120.270 119.600 -0.010 0.000 2.229 515 M HA -0.087 4.387 4.480 -0.011 0.000 0.264 515 M C 1.656 177.949 176.300 -0.012 0.000 1.063 515 M CA 1.433 56.726 55.300 -0.012 0.000 1.114 515 M CB 0.021 32.615 32.600 -0.010 0.000 1.387 515 M HN -0.153 nan 8.290 nan 0.000 0.420 516 V N 0.493 120.402 119.914 -0.009 0.000 2.379 516 V HA -0.151 3.963 4.120 -0.011 0.000 0.245 516 V C 2.539 178.628 176.094 -0.009 0.000 1.044 516 V CA 1.716 64.011 62.300 -0.008 0.000 1.036 516 V CB -0.679 31.141 31.823 -0.005 0.000 0.664 516 V HN 0.472 nan 8.190 nan 0.000 0.453 517 R N -0.129 120.366 120.500 -0.009 0.000 2.115 517 R HA -0.149 4.185 4.340 -0.011 0.000 0.226 517 R C 2.024 178.317 176.300 -0.012 0.000 1.100 517 R CA 1.655 57.750 56.100 -0.009 0.000 0.980 517 R CB -0.432 29.864 30.300 -0.008 0.000 0.875 517 R HN 0.555 nan 8.270 nan 0.000 0.445 518 D N 0.591 120.983 120.400 -0.015 0.000 2.144 518 D HA -0.083 4.550 4.640 -0.011 0.000 0.200 518 D C 1.742 178.028 176.300 -0.023 0.000 0.978 518 D CA 1.293 55.281 54.000 -0.020 0.000 0.833 518 D CB 0.098 40.884 40.800 -0.024 0.000 0.961 518 D HN 0.187 nan 8.370 nan 0.000 0.470 519 A N 0.074 122.882 122.820 -0.021 0.000 1.969 519 A HA -0.025 4.289 4.320 -0.011 0.000 0.218 519 A C 2.222 179.798 177.584 -0.015 0.000 1.169 519 A CA 2.123 54.148 52.037 -0.021 0.000 0.635 519 A CB -1.150 17.839 19.000 -0.018 0.000 0.810 519 A HN 0.357 nan 8.150 nan 0.000 0.445 520 E N -0.404 119.789 120.200 -0.011 0.000 2.150 520 E HA 0.125 4.468 4.350 -0.011 0.000 0.193 520 E C 2.050 178.645 176.600 -0.007 0.000 0.985 520 E CA 1.679 58.075 56.400 -0.008 0.000 0.814 520 E CB -0.823 28.873 29.700 -0.006 0.000 0.752 520 E HN 0.926 nan 8.360 nan 0.000 0.466 521 A N 0.430 123.244 122.820 -0.010 0.000 2.030 521 A HA 0.047 4.360 4.320 -0.011 0.000 0.215 521 A C 1.689 179.268 177.584 -0.010 0.000 1.164 521 A CA 0.825 52.857 52.037 -0.009 0.000 0.697 521 A CB 0.211 19.205 19.000 -0.011 0.000 0.827 521 A HN 0.360 nan 8.150 nan 0.000 0.457 522 N N 0.160 118.851 118.700 -0.015 0.000 2.273 522 N HA 0.285 5.019 4.740 -0.011 0.000 0.231 522 N C 1.329 176.834 175.510 -0.008 0.000 1.134 522 N CA 0.686 53.727 53.050 -0.016 0.000 0.856 522 N CB 0.531 38.997 38.487 -0.034 0.000 1.068 522 N HN 0.410 nan 8.380 nan 0.000 0.510 523 A N 1.350 124.168 122.820 -0.003 0.000 1.859 523 A HA -0.245 4.069 4.320 -0.011 0.000 0.217 523 A C 2.196 179.788 177.584 0.014 0.000 1.198 523 A CA 1.806 53.845 52.037 0.004 0.000 0.629 523 A CB -0.387 18.615 19.000 0.003 0.000 0.830 523 A HN 0.273 nan 8.150 nan 0.000 0.446 524 E N 0.158 120.367 120.200 0.014 0.000 2.072 524 E HA -0.014 4.329 4.350 -0.011 0.000 0.191 524 E C 1.910 178.530 176.600 0.032 0.000 0.985 524 E CA 1.652 58.064 56.400 0.020 0.000 0.801 524 E CB -0.563 29.146 29.700 0.015 0.000 0.750 524 E HN 0.460 nan 8.360 nan 0.000 0.452 525 A N 0.350 123.187 122.820 0.028 0.000 2.067 525 A HA -0.124 4.190 4.320 -0.011 0.000 0.219 525 A C 1.703 179.335 177.584 0.079 0.000 1.158 525 A CA 1.633 53.695 52.037 0.042 0.000 0.661 525 A CB -0.410 18.602 19.000 0.020 0.000 0.801 525 A HN 0.219 nan 8.150 nan 0.000 0.452 526 D N -0.620 119.818 120.400 0.064 0.000 2.183 526 D HA -0.015 4.618 4.640 -0.011 0.000 0.205 526 D C 2.201 178.598 176.300 0.161 0.000 0.962 526 D CA 0.630 54.694 54.000 0.107 0.000 0.849 526 D CB -0.220 40.604 40.800 0.041 0.000 0.978 526 D HN 0.380 nan 8.370 nan 0.000 0.488 527 R N 0.574 121.130 120.500 0.095 0.000 2.081 527 R HA -0.041 4.292 4.340 -0.011 0.000 0.235 527 R C 1.966 178.309 176.300 0.072 0.000 1.131 527 R CA 0.959 57.103 56.100 0.073 0.000 0.960 527 R CB -0.004 30.321 30.300 0.042 0.000 0.856 527 R HN 0.094 nan 8.270 nan 0.000 0.436 528 K N -0.191 120.258 120.400 0.081 0.000 2.442 528 K HA -0.108 4.206 4.320 -0.011 0.000 0.198 528 K C 1.464 178.107 176.600 0.071 0.000 1.042 528 K CA 0.524 56.847 56.287 0.061 0.000 0.958 528 K CB -0.078 32.457 32.500 0.057 0.000 0.766 528 K HN 0.075 nan 8.250 nan 0.000 0.474 529 F N 1.149 121.097 119.950 -0.004 0.000 2.451 529 F HA -0.152 4.369 4.527 -0.011 0.000 0.299 529 F C 1.306 177.103 175.800 -0.005 0.000 1.101 529 F CA 1.543 59.540 58.000 -0.005 0.000 1.436 529 F CB 0.209 39.206 39.000 -0.005 0.000 1.074 529 F HN 0.146 nan 8.300 nan 0.000 0.553 530 E N -1.873 118.066 120.200 -0.435 0.000 2.095 530 E HA -0.176 4.167 4.350 -0.011 0.000 0.280 530 E C 1.550 178.084 176.600 -0.109 0.000 1.061 530 E CA 0.496 56.799 56.400 -0.161 0.000 2.079 530 E CB -1.145 28.600 29.700 0.074 0.000 2.897 530 E HN 0.086 nan 8.360 nan 0.000 1.111 531 E N 0.739 120.908 120.200 -0.052 0.000 2.108 531 E HA -0.259 4.085 4.350 -0.011 0.000 0.203 531 E C 2.161 178.702 176.600 -0.097 0.000 1.022 531 E CA 2.101 58.469 56.400 -0.052 0.000 0.823 531 E CB -0.151 29.533 29.700 -0.027 0.000 0.744 531 E HN 0.301 nan 8.360 nan 0.000 0.456 532 L N 0.017 121.153 121.223 -0.146 0.000 2.156 532 L HA -0.088 4.246 4.340 -0.011 0.000 0.208 532 L C 2.100 178.828 176.870 -0.236 0.000 1.095 532 L CA 1.102 55.838 54.840 -0.174 0.000 0.770 532 L CB -0.010 41.943 42.059 -0.177 0.000 0.914 532 L HN -0.072 nan 8.230 nan 0.000 0.439 533 V N -0.023 119.677 119.914 -0.357 0.000 2.626 533 V HA -0.263 3.850 4.120 -0.011 0.000 0.252 533 V C 2.583 178.563 176.094 -0.189 0.000 1.067 533 V CA 1.786 63.875 62.300 -0.351 0.000 1.081 533 V CB -0.473 31.073 31.823 -0.461 0.000 0.686 533 V HN 0.696 nan 8.190 nan 0.000 0.468 534 Q N 0.045 119.761 119.800 -0.140 0.000 2.020 534 Q HA -0.223 4.110 4.340 -0.011 0.000 0.202 534 Q C 2.194 178.154 176.000 -0.067 0.000 0.982 534 Q CA 2.585 58.341 55.803 -0.078 0.000 0.838 534 Q CB -0.284 28.423 28.738 -0.052 0.000 0.899 534 Q HN 0.595 nan 8.270 nan 0.000 0.423 535 T N 0.468 114.979 114.554 -0.072 0.000 2.788 535 T HA -0.109 4.234 4.350 -0.011 0.000 0.268 535 T C 1.726 176.389 174.700 -0.062 0.000 1.044 535 T CA 1.271 63.339 62.100 -0.053 0.000 1.139 535 T CB -0.177 68.662 68.868 -0.049 0.000 0.867 535 T HN 0.287 nan 8.240 nan 0.000 0.454 536 R N 0.944 121.389 120.500 -0.093 0.000 2.073 536 R HA -0.060 4.273 4.340 -0.011 0.000 0.234 536 R C 2.429 178.659 176.300 -0.117 0.000 1.134 536 R CA 1.397 57.438 56.100 -0.098 0.000 0.952 536 R CB -0.206 30.021 30.300 -0.123 0.000 0.850 536 R HN 0.280 nan 8.270 nan 0.000 0.433 537 N N 0.755 119.369 118.700 -0.143 0.000 2.120 537 N HA -0.178 4.556 4.740 -0.011 0.000 0.188 537 N C 1.686 177.050 175.510 -0.244 0.000 1.024 537 N CA 1.275 54.180 53.050 -0.241 0.000 0.852 537 N CB -0.217 38.169 38.487 -0.169 0.000 1.003 537 N HN 0.328 nan 8.380 nan 0.000 0.424 538 Q N -0.546 119.225 119.800 -0.048 0.000 2.135 538 Q HA -0.058 4.276 4.340 -0.011 0.000 0.204 538 Q C 1.985 178.013 176.000 0.047 0.000 0.981 538 Q CA 1.473 57.312 55.803 0.060 0.000 0.856 538 Q CB -0.254 28.507 28.738 0.039 0.000 0.902 538 Q HN 0.446 nan 8.270 nan 0.000 0.425 539 G N 0.249 109.042 108.800 -0.011 0.000 2.453 539 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.215 539 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.215 539 G C 1.050 175.962 174.900 0.019 0.000 1.147 539 G CA 0.355 45.461 45.100 0.010 0.000 0.802 539 G HN 0.201 nan 8.290 nan 0.000 0.535 540 D N 0.254 120.617 120.400 -0.061 0.000 2.218 540 D HA -0.067 4.566 4.640 -0.011 0.000 0.204 540 D C 1.864 178.153 176.300 -0.019 0.000 0.976 540 D CA 0.798 54.753 54.000 -0.074 0.000 0.853 540 D CB -0.012 40.621 40.800 -0.279 0.000 0.939 540 D HN 0.543 nan 8.370 nan 0.000 0.481 541 H N -1.263 117.817 119.070 0.016 0.000 2.418 541 H HA 0.043 4.595 4.556 -0.007 0.000 0.300 541 H C 1.830 177.195 175.328 0.063 0.000 1.041 541 H CA 0.176 56.225 56.048 0.001 0.000 1.364 541 H CB 0.363 30.110 29.762 -0.025 0.000 1.439 541 H HN 0.009 nan 8.280 nan 0.000 0.540 542 L N 0.704 122.033 121.223 0.177 0.000 2.083 542 L HA -0.120 4.213 4.340 -0.011 0.000 0.209 542 L C 1.990 178.927 176.870 0.112 0.000 1.083 542 L CA 1.176 56.083 54.840 0.113 0.000 0.752 542 L CB -0.576 41.526 42.059 0.071 0.000 0.899 542 L HN 0.212 nan 8.230 nan 0.000 0.433 543 L N -0.684 120.616 121.223 0.129 0.000 1.994 543 L HA -0.232 4.101 4.340 -0.011 0.000 0.208 543 L C 2.587 179.513 176.870 0.093 0.000 1.071 543 L CA 1.911 56.807 54.840 0.094 0.000 0.745 543 L CB -0.989 41.132 42.059 0.103 0.000 0.892 543 L HN 0.421 nan 8.230 nan 0.000 0.431 544 H N -0.858 118.238 119.070 0.042 0.000 2.253 544 H HA -0.163 4.388 4.556 -0.009 0.000 0.296 544 H C 2.366 177.718 175.328 0.040 0.000 1.067 544 H CA 2.083 58.159 56.048 0.047 0.000 1.245 544 H CB -0.484 29.324 29.762 0.076 0.000 1.364 544 H HN 0.531 nan 8.280 nan 0.000 0.494 545 S N 0.256 116.067 115.700 0.186 0.000 2.387 545 S HA -0.185 4.279 4.470 -0.011 0.000 0.230 545 S C 2.181 176.816 174.600 0.060 0.000 1.035 545 S CA 1.966 60.225 58.200 0.098 0.000 1.014 545 S CB -0.814 62.429 63.200 0.071 0.000 0.836 545 S HN 0.309 nan 8.310 nan 0.000 0.466 546 T N 1.441 116.029 114.554 0.056 0.000 2.777 546 T HA 0.033 4.376 4.350 -0.011 0.000 0.266 546 T C 1.975 176.684 174.700 0.014 0.000 1.040 546 T CA 1.452 63.570 62.100 0.030 0.000 1.141 546 T CB -0.238 68.646 68.868 0.027 0.000 0.868 546 T HN 0.457 nan 8.240 nan 0.000 0.444 547 R N 1.043 121.545 120.500 0.004 0.000 2.061 547 R HA -0.031 4.302 4.340 -0.011 0.000 0.230 547 R C 2.923 179.219 176.300 -0.006 0.000 1.140 547 R CA 1.941 58.031 56.100 -0.017 0.000 0.940 547 R CB -0.442 29.823 30.300 -0.058 0.000 0.839 547 R HN 0.316 nan 8.270 nan 0.000 0.429 548 K N 0.569 120.971 120.400 0.005 0.000 2.228 548 K HA -0.291 4.023 4.320 -0.011 0.000 0.205 548 K C 1.840 178.449 176.600 0.014 0.000 1.045 548 K CA 2.163 58.460 56.287 0.015 0.000 0.931 548 K CB -0.749 31.773 32.500 0.037 0.000 0.727 548 K HN 0.427 nan 8.250 nan 0.000 0.458 549 Q N -0.612 119.197 119.800 0.015 0.000 2.212 549 Q HA 0.060 4.394 4.340 -0.011 0.000 0.199 549 Q C 2.072 178.076 176.000 0.007 0.000 0.950 549 Q CA 1.045 56.855 55.803 0.012 0.000 0.863 549 Q CB 0.109 28.856 28.738 0.015 0.000 0.944 549 Q HN 0.347 nan 8.270 nan 0.000 0.465 550 V N 0.978 120.894 119.914 0.004 0.000 2.427 550 V HA -0.207 3.906 4.120 -0.011 0.000 0.248 550 V C 2.219 178.313 176.094 0.001 0.000 1.051 550 V CA 2.091 64.392 62.300 0.001 0.000 1.048 550 V CB -0.480 31.341 31.823 -0.003 0.000 0.666 550 V HN 0.493 nan 8.190 nan 0.000 0.456 551 E N 0.741 120.941 120.200 0.000 0.000 2.072 551 E HA -0.208 4.136 4.350 -0.011 0.000 0.191 551 E C 2.141 178.742 176.600 0.002 0.000 0.985 551 E CA 1.524 57.924 56.400 0.000 0.000 0.801 551 E CB 0.044 29.744 29.700 0.000 0.000 0.750 551 E HN 0.701 nan 8.360 nan 0.000 0.452 552 E N 0.052 120.254 120.200 0.004 0.000 2.516 552 E HA 0.077 4.420 4.350 -0.011 0.000 0.199 552 E C 1.438 178.040 176.600 0.004 0.000 1.069 552 E CA 0.942 57.345 56.400 0.005 0.000 0.876 552 E CB -0.328 29.376 29.700 0.006 0.000 0.843 552 E HN 0.442 nan 8.360 nan 0.000 0.530 553 A N -0.767 122.054 122.820 0.003 0.000 1.973 553 A HA 0.502 4.815 4.320 -0.011 0.000 0.210 553 A C 2.418 180.003 177.584 0.002 0.000 1.200 553 A CA 1.463 53.502 52.037 0.002 0.000 0.707 553 A CB -0.413 18.588 19.000 0.002 0.000 0.862 553 A HN 1.438 nan 8.150 nan 0.000 0.461 554 G N 0.461 109.261 108.800 0.001 0.000 2.672 554 G HA2 -0.491 3.462 3.960 -0.011 0.000 0.332 554 G HA3 -0.491 3.462 3.960 -0.011 0.000 0.332 554 G C 0.573 175.473 174.900 0.000 0.000 1.213 554 G CA 1.312 46.412 45.100 0.000 0.000 0.980 554 G HN 0.449 nan 8.290 nan 0.000 0.548 555 D N 0.881 121.281 120.400 0.000 0.000 2.277 555 D HA 0.155 4.788 4.640 -0.011 0.000 0.208 555 D C 2.317 178.617 176.300 0.000 0.000 0.962 555 D CA 1.205 55.205 54.000 0.000 0.000 0.865 555 D CB -0.001 40.799 40.800 0.000 0.000 0.939 555 D HN 0.543 nan 8.370 nan 0.000 0.510 556 K N -0.097 120.304 120.400 0.001 0.000 2.365 556 K HA 0.019 4.333 4.320 -0.011 0.000 0.199 556 K C 0.181 176.781 176.600 0.001 0.000 1.045 556 K CA 0.105 56.392 56.287 0.001 0.000 0.962 556 K CB 0.231 32.732 32.500 0.001 0.000 0.759 556 K HN 0.108 nan 8.250 nan 0.000 0.469 557 L N 2.418 123.642 121.223 0.001 0.000 2.260 557 L HA 0.249 4.582 4.340 -0.011 0.000 0.289 557 L C -2.523 174.347 176.870 0.000 0.000 1.057 557 L CA -2.384 52.456 54.840 0.001 0.000 0.811 557 L CB 0.529 42.589 42.059 0.001 0.000 1.184 557 L HN -0.175 nan 8.230 nan 0.000 0.429 558 P HA -0.009 nan 4.420 nan 0.000 0.261 558 P C 0.166 177.466 177.300 -0.000 0.000 1.173 558 P CA 0.323 63.423 63.100 0.000 0.000 0.760 558 P CB 0.742 32.442 31.700 0.000 0.000 0.783 559 A N 3.298 126.118 122.820 -0.000 0.000 2.019 559 A HA -0.169 4.145 4.320 -0.011 0.000 0.219 559 A C 1.410 178.993 177.584 -0.001 0.000 1.164 559 A CA 1.587 53.624 52.037 -0.001 0.000 0.644 559 A CB -0.777 18.223 19.000 -0.001 0.000 0.805 559 A HN 0.474 nan 8.150 nan 0.000 0.449 560 D N -0.337 120.063 120.400 -0.000 0.000 2.347 560 D HA -0.017 4.616 4.640 -0.011 0.000 0.215 560 D C 0.978 177.278 176.300 -0.000 0.000 0.976 560 D CA 0.777 54.776 54.000 -0.000 0.000 0.884 560 D CB 0.064 40.864 40.800 -0.000 0.000 0.915 560 D HN 0.385 nan 8.370 nan 0.000 0.526 561 D N -0.577 119.823 120.400 -0.000 0.000 2.431 561 D HA -0.010 4.623 4.640 -0.011 0.000 0.227 561 D C 1.678 177.978 176.300 -0.000 0.000 1.030 561 D CA 0.243 54.243 54.000 0.000 0.000 0.897 561 D CB 0.334 41.134 40.800 0.001 0.000 1.058 561 D HN 0.082 nan 8.370 nan 0.000 0.500 562 K N 0.765 121.164 120.400 -0.001 0.000 2.288 562 K HA -0.028 4.285 4.320 -0.011 0.000 0.201 562 K C 1.433 178.032 176.600 -0.002 0.000 1.048 562 K CA 0.807 57.093 56.287 -0.002 0.000 0.956 562 K CB 0.271 32.770 32.500 -0.002 0.000 0.746 562 K HN -0.097 nan 8.250 nan 0.000 0.461 563 T N 0.103 114.656 114.554 -0.002 0.000 2.985 563 T HA 0.039 4.382 4.350 -0.011 0.000 0.266 563 T C 1.548 176.247 174.700 -0.002 0.000 1.076 563 T CA 0.964 63.062 62.100 -0.002 0.000 1.135 563 T CB 0.100 68.967 68.868 -0.002 0.000 0.890 563 T HN 0.320 nan 8.240 nan 0.000 0.480 564 A N 0.157 122.977 122.820 -0.001 0.000 2.072 564 A HA 0.279 4.592 4.320 -0.011 0.000 0.216 564 A C 2.040 179.623 177.584 -0.001 0.000 1.156 564 A CA 0.575 52.612 52.037 -0.001 0.000 0.701 564 A CB -0.288 18.712 19.000 -0.000 0.000 0.816 564 A HN 0.478 nan 8.150 nan 0.000 0.458 565 I N -1.166 119.403 120.570 -0.001 0.000 2.512 565 I HA -0.038 4.125 4.170 -0.011 0.000 0.247 565 I C 2.121 178.236 176.117 -0.003 0.000 1.094 565 I CA 0.397 61.696 61.300 -0.001 0.000 1.427 565 I CB -0.086 37.914 38.000 -0.001 0.000 1.149 565 I HN 0.114 nan 8.210 nan 0.000 0.438 566 E N 0.513 120.710 120.200 -0.005 0.000 2.147 566 E HA -0.247 4.097 4.350 -0.011 0.000 0.199 566 E C 2.261 178.858 176.600 -0.007 0.000 1.005 566 E CA 1.488 57.883 56.400 -0.007 0.000 0.810 566 E CB -0.332 29.363 29.700 -0.007 0.000 0.736 566 E HN 0.280 nan 8.360 nan 0.000 0.460 567 S N -0.539 115.159 115.700 -0.004 0.000 2.406 567 S HA 0.068 4.531 4.470 -0.011 0.000 0.224 567 S C 1.825 176.423 174.600 -0.003 0.000 1.030 567 S CA 0.672 58.870 58.200 -0.004 0.000 0.958 567 S CB 0.107 63.305 63.200 -0.003 0.000 0.811 567 S HN 0.373 nan 8.310 nan 0.000 0.489 568 A N 0.648 123.467 122.820 -0.002 0.000 2.119 568 A HA 0.214 4.527 4.320 -0.011 0.000 0.216 568 A C 1.915 179.498 177.584 -0.000 0.000 1.152 568 A CA 0.575 52.612 52.037 -0.000 0.000 0.708 568 A CB -0.341 18.660 19.000 0.001 0.000 0.805 568 A HN 0.469 nan 8.150 nan 0.000 0.460 569 L N -1.363 119.858 121.223 -0.003 0.000 2.127 569 L HA -0.075 4.258 4.340 -0.011 0.000 0.203 569 L C 2.644 179.509 176.870 -0.007 0.000 1.080 569 L CA 1.596 56.432 54.840 -0.006 0.000 0.768 569 L CB -0.496 41.555 42.059 -0.012 0.000 0.924 569 L HN 0.303 nan 8.230 nan 0.000 0.444 570 T N -0.203 114.347 114.554 -0.007 0.000 2.867 570 T HA -0.085 4.259 4.350 -0.011 0.000 0.268 570 T C 1.873 176.570 174.700 -0.005 0.000 1.057 570 T CA 1.124 63.220 62.100 -0.007 0.000 1.136 570 T CB -0.019 68.845 68.868 -0.007 0.000 0.874 570 T HN 0.405 nan 8.240 nan 0.000 0.466 571 A N 1.553 124.371 122.820 -0.003 0.000 1.855 571 A HA 0.033 4.346 4.320 -0.011 0.000 0.215 571 A C 2.169 179.752 177.584 -0.001 0.000 1.191 571 A CA 1.120 53.156 52.037 -0.002 0.000 0.613 571 A CB -0.877 18.122 19.000 -0.001 0.000 0.829 571 A HN 0.411 nan 8.150 nan 0.000 0.442 572 L N 0.251 121.474 121.223 -0.000 0.000 2.187 572 L HA -0.147 4.187 4.340 -0.011 0.000 0.213 572 L C 2.029 178.900 176.870 0.000 0.000 1.100 572 L CA 2.661 57.502 54.840 0.001 0.000 0.765 572 L CB -0.655 41.407 42.059 0.006 0.000 0.904 572 L HN 0.617 nan 8.230 nan 0.000 0.437 573 E N -1.813 118.387 120.200 -0.001 0.000 2.170 573 E HA -0.129 4.214 4.350 -0.011 0.000 0.191 573 E C 1.794 178.393 176.600 -0.001 0.000 0.981 573 E CA 1.120 57.520 56.400 -0.001 0.000 0.830 573 E CB 0.068 29.765 29.700 -0.006 0.000 0.775 573 E HN 0.491 nan 8.360 nan 0.000 0.470 574 T N -0.016 114.537 114.554 -0.002 0.000 2.896 574 T HA 0.008 4.351 4.350 -0.011 0.000 0.263 574 T C 1.750 176.449 174.700 -0.001 0.000 1.050 574 T CA 0.961 63.060 62.100 -0.001 0.000 1.140 574 T CB -0.102 68.765 68.868 -0.001 0.000 0.877 574 T HN 0.283 nan 8.240 nan 0.000 0.457 575 A N 1.171 123.990 122.820 -0.002 0.000 1.969 575 A HA 0.092 4.405 4.320 -0.011 0.000 0.218 575 A C 2.260 179.839 177.584 -0.007 0.000 1.169 575 A CA 0.855 52.890 52.037 -0.004 0.000 0.635 575 A CB -0.752 18.246 19.000 -0.004 0.000 0.810 575 A HN 0.429 nan 8.150 nan 0.000 0.445 576 L N -0.307 120.912 121.223 -0.007 0.000 1.971 576 L HA -0.281 4.053 4.340 -0.011 0.000 0.215 576 L C 2.582 179.444 176.870 -0.013 0.000 1.072 576 L CA 2.154 56.986 54.840 -0.013 0.000 0.758 576 L CB -0.561 41.492 42.059 -0.008 0.000 0.889 576 L HN 0.418 nan 8.230 nan 0.000 0.433 577 K N -0.116 120.281 120.400 -0.004 0.000 2.173 577 K HA -0.145 4.168 4.320 -0.011 0.000 0.207 577 K C 1.157 177.760 176.600 0.005 0.000 1.046 577 K CA 0.807 57.095 56.287 0.002 0.000 0.929 577 K CB -0.678 31.824 32.500 0.004 0.000 0.720 577 K HN 0.419 nan 8.250 nan 0.000 0.453 578 G N 1.133 109.934 108.800 0.001 0.000 2.699 578 G HA2 -0.090 3.864 3.960 -0.011 0.000 0.246 578 G HA3 -0.090 3.864 3.960 -0.011 0.000 0.246 578 G C 0.196 175.097 174.900 0.001 0.000 1.219 578 G CA -0.331 44.771 45.100 0.003 0.000 0.866 578 G HN 0.142 nan 8.290 nan 0.000 0.572 579 E N -0.333 119.872 120.200 0.008 0.000 2.499 579 E HA 0.047 4.390 4.350 -0.011 0.000 0.199 579 E C -0.424 176.175 176.600 -0.001 0.000 1.016 579 E CA -0.135 56.271 56.400 0.010 0.000 0.933 579 E CB 0.736 30.457 29.700 0.035 0.000 1.050 579 E HN 0.368 nan 8.360 nan 0.000 0.462 580 D N 1.393 121.790 120.400 -0.006 0.000 2.443 580 D HA 0.073 4.707 4.640 -0.011 0.000 0.221 580 D C 0.910 177.202 176.300 -0.014 0.000 1.097 580 D CA -0.182 53.814 54.000 -0.007 0.000 0.865 580 D CB 1.053 41.851 40.800 -0.003 0.000 1.034 580 D HN -0.138 nan 8.370 nan 0.000 0.511 581 K N 2.508 122.897 120.400 -0.018 0.000 2.283 581 K HA -0.086 4.227 4.320 -0.011 0.000 0.202 581 K C 1.389 177.978 176.600 -0.017 0.000 1.048 581 K CA 1.145 57.417 56.287 -0.024 0.000 0.948 581 K CB 0.282 32.767 32.500 -0.026 0.000 0.742 581 K HN 0.370 nan 8.250 nan 0.000 0.458 582 A N 0.416 123.229 122.820 -0.011 0.000 1.924 582 A HA 0.177 4.491 4.320 -0.011 0.000 0.211 582 A C 2.225 179.805 177.584 -0.007 0.000 1.198 582 A CA 0.905 52.938 52.037 -0.008 0.000 0.657 582 A CB -0.476 18.521 19.000 -0.005 0.000 0.852 582 A HN 0.349 nan 8.150 nan 0.000 0.454 583 A N 0.196 123.012 122.820 -0.006 0.000 1.978 583 A HA -0.084 4.229 4.320 -0.011 0.000 0.220 583 A C 2.043 179.623 177.584 -0.006 0.000 1.170 583 A CA 1.547 53.581 52.037 -0.005 0.000 0.636 583 A CB -0.568 18.430 19.000 -0.004 0.000 0.810 583 A HN 0.494 nan 8.150 nan 0.000 0.448 584 I N -0.754 119.810 120.570 -0.010 0.000 2.086 584 I HA -0.232 3.932 4.170 -0.011 0.000 0.233 584 I C 2.375 178.487 176.117 -0.007 0.000 1.060 584 I CA 1.514 62.807 61.300 -0.011 0.000 1.326 584 I CB -0.588 37.400 38.000 -0.019 0.000 1.067 584 I HN 0.355 nan 8.210 nan 0.000 0.398 585 E N 0.620 120.814 120.200 -0.009 0.000 2.312 585 E HA -0.343 4.001 4.350 -0.011 0.000 0.209 585 E C 2.047 178.646 176.600 -0.002 0.000 1.047 585 E CA 1.461 57.858 56.400 -0.005 0.000 0.840 585 E CB -0.254 29.442 29.700 -0.006 0.000 0.738 585 E HN 0.592 nan 8.360 nan 0.000 0.478 586 A N 0.767 123.586 122.820 -0.003 0.000 1.903 586 A HA -0.101 4.212 4.320 -0.011 0.000 0.213 586 A C 1.915 179.499 177.584 0.000 0.000 1.185 586 A CA 0.825 52.861 52.037 -0.001 0.000 0.628 586 A CB 0.059 19.058 19.000 -0.002 0.000 0.830 586 A HN -0.068 nan 8.150 nan 0.000 0.446 587 K N -0.154 120.246 120.400 -0.000 0.000 2.155 587 K HA 0.072 4.385 4.320 -0.011 0.000 0.203 587 K C 1.805 178.407 176.600 0.004 0.000 1.052 587 K CA 1.311 57.599 56.287 0.001 0.000 0.948 587 K CB -0.587 31.913 32.500 0.000 0.000 0.728 587 K HN 0.589 nan 8.250 nan 0.000 0.448 588 M N 0.486 120.089 119.600 0.005 0.000 2.229 588 M HA -0.166 4.307 4.480 -0.011 0.000 0.264 588 M C 2.183 178.488 176.300 0.008 0.000 1.063 588 M CA 1.382 56.688 55.300 0.010 0.000 1.114 588 M CB -0.197 32.410 32.600 0.012 0.000 1.387 588 M HN -0.024 nan 8.290 nan 0.000 0.420 589 Q N 1.360 121.163 119.800 0.005 0.000 2.084 589 Q HA -0.165 4.168 4.340 -0.011 0.000 0.202 589 Q C 1.485 177.488 176.000 0.004 0.000 0.978 589 Q CA 1.852 57.658 55.803 0.005 0.000 0.844 589 Q CB -0.162 28.577 28.738 0.003 0.000 0.898 589 Q HN 0.556 nan 8.270 nan 0.000 0.426 590 E N -0.463 119.740 120.200 0.004 0.000 2.274 590 E HA -0.100 4.244 4.350 -0.011 0.000 0.194 590 E C 1.650 178.252 176.600 0.004 0.000 0.996 590 E CA 0.637 57.039 56.400 0.003 0.000 0.840 590 E CB -0.066 29.636 29.700 0.002 0.000 0.772 590 E HN 0.284 nan 8.360 nan 0.000 0.491 591 L N 0.340 121.566 121.223 0.005 0.000 2.313 591 L HA 0.097 4.430 4.340 -0.011 0.000 0.214 591 L C 1.960 178.834 176.870 0.007 0.000 1.119 591 L CA 1.262 56.106 54.840 0.007 0.000 0.809 591 L CB -0.146 41.919 42.059 0.009 0.000 0.933 591 L HN -0.028 nan 8.230 nan 0.000 0.449 592 A N -1.192 121.633 122.820 0.007 0.000 1.911 592 A HA -0.087 4.227 4.320 -0.011 0.000 0.212 592 A C 2.153 179.740 177.584 0.005 0.000 1.189 592 A CA 0.884 52.925 52.037 0.008 0.000 0.639 592 A CB -0.367 18.638 19.000 0.008 0.000 0.839 592 A HN 0.513 nan 8.150 nan 0.000 0.449 593 Q N -0.155 119.648 119.800 0.004 0.000 2.234 593 Q HA -0.122 4.211 4.340 -0.011 0.000 0.206 593 Q C 1.604 177.605 176.000 0.003 0.000 0.980 593 Q CA 1.842 57.647 55.803 0.003 0.000 0.869 593 Q CB -0.250 28.489 28.738 0.002 0.000 0.912 593 Q HN 0.709 nan 8.270 nan 0.000 0.436 594 V N -4.313 115.603 119.914 0.003 0.000 3.444 594 V HA 0.264 4.378 4.120 -0.011 0.000 0.308 594 V C 0.812 176.908 176.094 0.003 0.000 1.371 594 V CA 0.245 62.547 62.300 0.003 0.000 1.141 594 V CB 1.001 32.826 31.823 0.002 0.000 1.037 594 V HN 0.004 nan 8.190 nan 0.000 0.433 595 S N 0.103 115.805 115.700 0.004 0.000 2.666 595 S HA 0.118 4.582 4.470 -0.011 0.000 0.239 595 S C 1.432 176.034 174.600 0.005 0.000 1.031 595 S CA 0.422 58.625 58.200 0.005 0.000 1.015 595 S CB 0.636 63.840 63.200 0.007 0.000 0.981 595 S HN 0.650 nan 8.310 nan 0.000 0.547 596 Q N 2.476 122.278 119.800 0.004 0.000 2.364 596 Q HA -0.004 4.329 4.340 -0.011 0.000 0.209 596 Q C 1.657 177.659 176.000 0.003 0.000 0.977 596 Q CA 1.576 57.381 55.803 0.003 0.000 0.885 596 Q CB -0.078 28.662 28.738 0.003 0.000 0.941 596 Q HN 0.231 nan 8.270 nan 0.000 0.464 597 K N -0.306 120.096 120.400 0.003 0.000 2.098 597 K HA 0.082 4.395 4.320 -0.011 0.000 0.203 597 K C 1.708 178.310 176.600 0.003 0.000 1.051 597 K CA 0.849 57.138 56.287 0.002 0.000 0.957 597 K CB -0.333 32.168 32.500 0.002 0.000 0.738 597 K HN 0.358 nan 8.250 nan 0.000 0.447 598 L N 0.101 121.327 121.223 0.004 0.000 2.217 598 L HA -0.064 4.269 4.340 -0.011 0.000 0.211 598 L C 2.029 178.901 176.870 0.005 0.000 1.107 598 L CA 0.832 55.675 54.840 0.004 0.000 0.783 598 L CB -0.108 41.954 42.059 0.005 0.000 0.919 598 L HN 0.316 nan 8.230 nan 0.000 0.442 599 M N -0.090 119.513 119.600 0.005 0.000 2.159 599 M HA -0.201 4.272 4.480 -0.011 0.000 0.263 599 M C 1.816 178.119 176.300 0.004 0.000 1.063 599 M CA 1.799 57.102 55.300 0.005 0.000 1.110 599 M CB -0.085 32.518 32.600 0.004 0.000 1.374 599 M HN 0.177 nan 8.290 nan 0.000 0.411 600 E N -0.645 119.556 120.200 0.003 0.000 2.022 600 E HA -0.095 4.249 4.350 -0.011 0.000 0.193 600 E C 1.844 178.446 176.600 0.002 0.000 0.969 600 E CA 0.735 57.137 56.400 0.002 0.000 0.834 600 E CB -0.212 29.489 29.700 0.002 0.000 0.798 600 E HN 0.200 nan 8.360 nan 0.000 0.467 601 I N 1.919 122.490 120.570 0.002 0.000 2.661 601 I HA -0.384 3.780 4.170 -0.011 0.000 0.221 601 I C 1.605 177.724 176.117 0.003 0.000 0.909 601 I CA 1.669 62.971 61.300 0.002 0.000 1.212 601 I CB -1.767 36.235 38.000 0.003 0.000 0.929 601 I HN 0.175 nan 8.210 nan 0.000 0.375 602 A N 0.000 122.822 122.820 0.003 0.000 2.254 602 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 602 A CA 0.000 52.039 52.037 0.004 0.000 0.836 602 A CB 0.000 19.003 19.000 0.005 0.000 0.831 602 A HN 0.000 nan 8.150 nan 0.000 0.486