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 3fzt_1_A DATA FIRST_RESID 420 DATA SEQUENCE IAREDVVLNR ILGEGFFGEV YEGVYTNHKG EKINVAVKTC KKDCTLDNKE DATA SEQUENCE KFMSEAVIMK NLDHPHIVKL IGIIEEEPTW IIMELYPYGE LGHYLERNKN DATA SEQUENCE SLKVLTLVLY SLQICKAMAY LESINCVHRD IAVRNILVAS PECVKLGDFG DATA SEQUENCE LSRXXXDEXX XXXXXXXLPI KWMSPESINF RRFTTASDVW MFAVCMWEIL DATA SEQUENCE SFGKQPFFWL ENKDVIGVLE KGDRLPKPDL CPPVLYTLMT RCWDYDPSDR DATA SEQUENCE PRFTELVCSL SDVYQMEKDI A 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 420 I HA 0.000 nan 4.170 nan 0.000 0.288 420 I C 0.000 176.147 176.117 0.050 0.000 1.063 420 I CA 0.000 61.333 61.300 0.055 0.000 1.566 420 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 421 A N 5.351 128.230 122.820 0.099 0.000 2.310 421 A HA 0.545 4.827 4.320 -0.063 0.000 0.299 421 A C 1.112 178.736 177.584 0.066 0.000 1.147 421 A CA -0.351 51.720 52.037 0.057 0.000 0.818 421 A CB 1.061 20.096 19.000 0.058 0.000 1.096 421 A HN 0.920 nan 8.150 nan 0.000 0.495 422 R N 0.652 121.154 120.500 0.002 0.000 2.105 422 R HA -0.198 4.104 4.340 -0.063 0.000 0.239 422 R C 1.831 178.176 176.300 0.074 0.000 1.135 422 R CA 2.142 58.242 56.100 -0.000 0.000 0.967 422 R CB -0.132 30.079 30.300 -0.148 0.000 0.861 422 R HN 0.979 nan 8.270 nan 0.000 0.442 423 E N -0.456 119.775 120.200 0.052 0.000 2.333 423 E HA -0.183 4.128 4.350 -0.063 0.000 0.198 423 E C 0.538 177.190 176.600 0.086 0.000 1.007 423 E CA 1.383 57.818 56.400 0.059 0.000 0.845 423 E CB 0.010 29.731 29.700 0.034 0.000 0.766 423 E HN 0.281 nan 8.360 nan 0.000 0.507 424 D N 0.663 121.139 120.400 0.127 0.000 2.339 424 D HA 0.071 4.673 4.640 -0.063 0.000 0.217 424 D C -0.338 176.107 176.300 0.241 0.000 1.050 424 D CA 0.219 54.313 54.000 0.157 0.000 0.856 424 D CB 0.770 41.685 40.800 0.191 0.000 0.922 424 D HN 0.023 nan 8.370 nan 0.000 0.518 425 V N 1.510 121.571 119.914 0.246 0.000 2.370 425 V HA 0.295 4.377 4.120 -0.063 0.000 0.283 425 V C 0.109 176.313 176.094 0.184 0.000 1.023 425 V CA -0.732 61.721 62.300 0.254 0.000 0.857 425 V CB 2.207 34.225 31.823 0.325 0.000 0.985 425 V HN -0.269 nan 8.190 nan 0.000 0.443 426 V N 6.608 126.587 119.914 0.108 0.000 2.384 426 V HA 0.449 4.531 4.120 -0.063 0.000 0.287 426 V C -0.043 176.049 176.094 -0.002 0.000 1.020 426 V CA -0.489 61.844 62.300 0.055 0.000 0.850 426 V CB 1.609 33.455 31.823 0.038 0.000 0.987 426 V HN 0.642 nan 8.190 nan 0.000 0.436 427 L N 4.458 125.646 121.223 -0.058 0.000 2.350 427 L HA 0.530 4.832 4.340 -0.063 0.000 0.275 427 L C 0.753 177.593 176.870 -0.049 0.000 1.099 427 L CA -0.301 54.463 54.840 -0.128 0.000 0.808 427 L CB 0.949 42.797 42.059 -0.352 0.000 1.149 427 L HN 0.584 nan 8.230 nan 0.000 0.442 428 N N 1.414 120.117 118.700 0.005 0.000 2.529 428 N HA 0.139 4.841 4.740 -0.063 0.000 0.231 428 N C -0.311 175.237 175.510 0.063 0.000 1.072 428 N CA 0.171 53.237 53.050 0.027 0.000 0.854 428 N CB 0.818 39.313 38.487 0.014 0.000 1.465 428 N HN 0.624 nan 8.380 nan 0.000 0.452 429 R N -0.334 120.232 120.500 0.110 0.000 2.664 429 R HA 0.352 4.654 4.340 -0.063 0.000 0.260 429 R C -1.452 174.885 176.300 0.062 0.000 1.062 429 R CA -0.601 55.556 56.100 0.095 0.000 0.902 429 R CB 0.360 30.679 30.300 0.032 0.000 1.258 429 R HN -0.181 nan 8.270 nan 0.000 0.465 430 I N 3.232 123.762 120.570 -0.067 0.000 2.598 430 I HA -0.073 4.059 4.170 -0.063 0.000 0.284 430 I C 1.487 177.490 176.117 -0.191 0.000 1.140 430 I CA -0.078 61.016 61.300 -0.343 0.000 1.420 430 I CB 0.800 38.589 38.000 -0.352 0.000 1.387 430 I HN 0.560 nan 8.210 nan 0.000 0.553 431 L N 5.813 126.915 121.223 -0.202 0.000 2.102 431 L HA 0.252 4.554 4.340 -0.063 0.000 0.202 431 L C 0.928 177.751 176.870 -0.079 0.000 1.076 431 L CA 1.042 55.821 54.840 -0.101 0.000 0.761 431 L CB 0.210 42.220 42.059 -0.082 0.000 0.921 431 L HN 0.837 nan 8.230 nan 0.000 0.444 432 G N -0.952 107.778 108.800 -0.116 0.000 2.430 432 G HA2 0.277 4.199 3.960 -0.063 0.000 0.300 432 G HA3 0.277 4.199 3.960 -0.063 0.000 0.300 432 G C -1.787 173.060 174.900 -0.088 0.000 1.330 432 G CA -0.659 44.403 45.100 -0.064 0.000 0.813 432 G HN -0.012 nan 8.290 nan 0.000 0.487 433 E N -0.423 119.753 120.200 -0.039 0.000 2.156 433 E HA 0.562 4.874 4.350 -0.063 0.000 0.279 433 E C 0.594 177.210 176.600 0.027 0.000 0.965 433 E CA -0.019 56.363 56.400 -0.031 0.000 0.789 433 E CB 1.734 31.412 29.700 -0.038 0.000 1.098 433 E HN 0.738 nan 8.360 nan 0.000 0.397 434 G N 1.179 110.013 108.800 0.058 0.000 2.531 434 G HA2 0.124 4.046 3.960 -0.063 0.000 0.313 434 G HA3 0.124 4.046 3.960 -0.063 0.000 0.313 434 G C 0.177 175.136 174.900 0.097 0.000 1.238 434 G CA -0.606 44.574 45.100 0.134 0.000 0.994 434 G HN 0.597 nan 8.290 nan 0.000 0.493 435 F N -0.349 119.564 119.950 -0.060 0.000 2.126 435 F HA -0.062 4.427 4.527 -0.063 0.000 0.299 435 F C 1.896 177.484 175.800 -0.353 0.000 1.096 435 F CA 1.657 59.485 58.000 -0.287 0.000 1.255 435 F CB -0.005 38.681 39.000 -0.524 0.000 0.997 435 F HN 0.272 nan 8.300 nan 0.000 0.479 436 F N -0.274 119.736 119.950 0.101 0.000 2.714 436 F HA 0.411 4.899 4.527 -0.066 0.000 0.294 436 F C 1.086 176.800 175.800 -0.144 0.000 1.120 436 F CA 0.649 58.619 58.000 -0.051 0.000 1.398 436 F CB 0.004 39.025 39.000 0.036 0.000 1.120 436 F HN 0.030 nan 8.300 nan 0.000 0.589 437 G N -0.521 108.315 108.800 0.060 0.000 2.320 437 G HA2 0.267 4.189 3.960 -0.063 0.000 0.297 437 G HA3 0.267 4.189 3.960 -0.063 0.000 0.297 437 G C -1.531 173.386 174.900 0.028 0.000 1.344 437 G CA -1.152 43.958 45.100 0.015 0.000 0.851 437 G HN -0.102 nan 8.290 nan 0.000 0.567 438 E N -1.269 118.931 120.200 0.000 0.000 2.422 438 E HA 0.442 4.754 4.350 -0.063 0.000 0.260 438 E C 0.045 176.588 176.600 -0.096 0.000 1.108 438 E CA 0.023 56.355 56.400 -0.113 0.000 0.943 438 E CB 1.361 30.901 29.700 -0.267 0.000 0.961 438 E HN 0.424 nan 8.360 nan 0.000 0.443 439 V N 2.655 122.440 119.914 -0.215 0.000 2.487 439 V HA 0.315 4.397 4.120 -0.063 0.000 0.298 439 V C -1.094 174.819 176.094 -0.300 0.000 1.028 439 V CA -0.767 61.459 62.300 -0.122 0.000 0.860 439 V CB 0.583 32.383 31.823 -0.039 0.000 0.991 439 V HN 0.541 nan 8.190 nan 0.000 0.427 440 Y N 1.648 121.867 120.300 -0.136 0.000 2.377 440 Y HA 0.442 4.953 4.550 -0.064 0.000 0.339 440 Y C 0.767 176.585 175.900 -0.136 0.000 1.011 440 Y CA -0.737 57.273 58.100 -0.149 0.000 1.093 440 Y CB 1.503 39.823 38.460 -0.233 0.000 1.201 440 Y HN 0.598 nan 8.280 nan 0.000 0.455 441 E N 1.505 121.723 120.200 0.031 0.000 2.373 441 E HA 0.469 4.781 4.350 -0.063 0.000 0.267 441 E C -0.031 176.572 176.600 0.005 0.000 1.032 441 E CA -0.153 56.247 56.400 -0.001 0.000 0.889 441 E CB 0.996 30.692 29.700 -0.007 0.000 0.984 441 E HN 0.851 nan 8.360 nan 0.000 0.425 442 G N 0.548 109.335 108.800 -0.020 0.000 2.645 442 G HA2 0.489 4.411 3.960 -0.063 0.000 0.292 442 G HA3 0.489 4.411 3.960 -0.063 0.000 0.292 442 G C -1.480 173.420 174.900 0.000 0.000 1.415 442 G CA -0.521 44.567 45.100 -0.020 0.000 0.785 442 G HN 0.338 nan 8.290 nan 0.000 0.483 443 V N 0.559 120.488 119.914 0.025 0.000 2.531 443 V HA 0.483 4.565 4.120 -0.063 0.000 0.301 443 V C -1.455 174.707 176.094 0.113 0.000 1.034 443 V CA -0.745 61.581 62.300 0.043 0.000 0.865 443 V CB 1.511 33.341 31.823 0.011 0.000 0.995 443 V HN 0.758 nan 8.190 nan 0.000 0.424 444 Y N 3.438 123.725 120.300 -0.021 0.000 2.331 444 Y HA 0.624 5.135 4.550 -0.065 0.000 0.338 444 Y C 0.248 176.137 175.900 -0.018 0.000 0.992 444 Y CA -0.668 57.428 58.100 -0.007 0.000 1.121 444 Y CB 1.740 40.196 38.460 -0.007 0.000 1.184 444 Y HN 0.625 nan 8.280 nan 0.000 0.469 445 T N 7.890 122.186 114.554 -0.431 0.000 2.738 445 T HA 0.224 4.536 4.350 -0.063 0.000 0.298 445 T C -0.046 174.137 174.700 -0.863 0.000 0.962 445 T CA -0.796 61.008 62.100 -0.493 0.000 0.972 445 T CB -0.273 68.470 68.868 -0.209 0.000 0.928 445 T HN 0.756 nan 8.240 nan 0.000 0.474 446 N N 2.162 120.330 118.700 -0.888 0.000 2.374 446 N HA 0.039 4.740 4.740 -0.063 0.000 0.284 446 N C 1.374 176.696 175.510 -0.313 0.000 1.280 446 N CA -0.635 51.970 53.050 -0.742 0.000 0.963 446 N CB 0.070 38.239 38.487 -0.532 0.000 1.141 446 N HN 0.723 nan 8.380 nan 0.000 0.565 447 H N -2.056 116.961 119.070 -0.088 0.000 2.489 447 H HA 0.007 4.525 4.556 -0.063 0.000 0.293 447 H C 0.969 176.268 175.328 -0.048 0.000 1.066 447 H CA 0.822 56.847 56.048 -0.038 0.000 1.305 447 H CB 0.191 29.956 29.762 0.005 0.000 1.386 447 H HN 0.451 nan 8.280 nan 0.000 0.551 448 K N 0.848 121.067 120.400 -0.302 0.000 2.305 448 K HA -0.012 4.270 4.320 -0.063 0.000 0.199 448 K C 1.103 177.639 176.600 -0.107 0.000 1.047 448 K CA 0.874 57.073 56.287 -0.145 0.000 0.976 448 K CB 0.064 32.426 32.500 -0.231 0.000 0.765 448 K HN 0.652 nan 8.250 nan 0.000 0.474 449 G N 1.960 110.670 108.800 -0.151 0.000 2.179 449 G HA2 -0.220 3.702 3.960 -0.063 0.000 0.220 449 G HA3 -0.220 3.702 3.960 -0.063 0.000 0.220 449 G C -0.220 174.598 174.900 -0.136 0.000 0.990 449 G CA 0.348 45.376 45.100 -0.121 0.000 0.646 449 G HN 0.522 nan 8.290 nan 0.000 0.517 450 E N 0.958 121.058 120.200 -0.167 0.000 2.343 450 E HA 0.524 4.836 4.350 -0.063 0.000 0.269 450 E C -0.320 176.175 176.600 -0.176 0.000 1.047 450 E CA -0.423 55.891 56.400 -0.143 0.000 0.874 450 E CB 1.109 30.736 29.700 -0.122 0.000 1.033 450 E HN 0.324 nan 8.360 nan 0.000 0.409 451 K N 2.471 122.798 120.400 -0.122 0.000 2.201 451 K HA 0.394 4.676 4.320 -0.063 0.000 0.278 451 K C -0.655 175.895 176.600 -0.083 0.000 1.027 451 K CA -0.461 55.760 56.287 -0.110 0.000 0.909 451 K CB 0.804 33.263 32.500 -0.069 0.000 1.062 451 K HN 0.386 nan 8.250 nan 0.000 0.465 452 I N 2.742 123.274 120.570 -0.063 0.000 2.418 452 I HA 0.122 4.254 4.170 -0.063 0.000 0.287 452 I C -0.392 175.730 176.117 0.008 0.000 1.008 452 I CA -0.735 60.556 61.300 -0.014 0.000 1.104 452 I CB 1.514 39.542 38.000 0.045 0.000 1.264 452 I HN 0.468 nan 8.210 nan 0.000 0.438 453 N N 5.898 124.578 118.700 -0.034 0.000 2.468 453 N HA 0.280 4.982 4.740 -0.063 0.000 0.265 453 N C -0.505 174.957 175.510 -0.081 0.000 1.199 453 N CA 0.099 53.117 53.050 -0.054 0.000 0.928 453 N CB 1.263 39.703 38.487 -0.077 0.000 1.059 453 N HN 0.432 nan 8.380 nan 0.000 0.467 454 V N -1.257 118.622 119.914 -0.059 0.000 3.040 454 V HA 0.910 4.992 4.120 -0.063 0.000 0.312 454 V C -0.401 175.640 176.094 -0.088 0.000 1.115 454 V CA -1.314 60.938 62.300 -0.080 0.000 0.998 454 V CB 1.716 33.520 31.823 -0.031 0.000 1.042 454 V HN 0.592 nan 8.190 nan 0.000 0.433 455 A N 2.486 125.243 122.820 -0.105 0.000 2.258 455 A HA 0.801 5.083 4.320 -0.063 0.000 0.316 455 A C -0.550 176.994 177.584 -0.067 0.000 1.279 455 A CA -0.598 51.386 52.037 -0.088 0.000 0.876 455 A CB 1.044 19.976 19.000 -0.114 0.000 1.170 455 A HN 1.303 nan 8.150 nan 0.000 0.520 456 V N 4.101 123.975 119.914 -0.067 0.000 2.347 456 V HA 0.256 4.338 4.120 -0.063 0.000 0.280 456 V C 0.022 176.093 176.094 -0.038 0.000 1.021 456 V CA -0.472 61.766 62.300 -0.103 0.000 0.847 456 V CB 0.955 32.589 31.823 -0.315 0.000 0.990 456 V HN 0.861 nan 8.190 nan 0.000 0.444 457 K N 3.345 123.790 120.400 0.075 0.000 2.183 457 K HA 0.654 4.936 4.320 -0.063 0.000 0.274 457 K C 0.215 177.037 176.600 0.370 0.000 1.009 457 K CA -0.458 55.965 56.287 0.226 0.000 0.888 457 K CB 1.759 34.445 32.500 0.310 0.000 1.078 457 K HN 0.812 nan 8.250 nan 0.000 0.459 458 T N -1.926 112.779 114.554 0.251 0.000 2.926 458 T HA 0.508 4.820 4.350 -0.063 0.000 0.289 458 T C -0.723 173.830 174.700 -0.246 0.000 1.054 458 T CA -0.843 61.341 62.100 0.140 0.000 1.015 458 T CB 1.585 70.547 68.868 0.157 0.000 1.167 458 T HN 0.686 nan 8.240 nan 0.000 0.526 459 C N 2.595 121.642 119.300 -0.421 0.000 2.535 459 C HA 0.649 5.071 4.460 -0.063 0.000 0.319 459 C C -0.183 174.689 174.990 -0.196 0.000 1.171 459 C CA -0.947 57.737 59.018 -0.558 0.000 1.394 459 C CB 0.217 27.257 27.740 -1.168 0.000 1.990 459 C HN 1.217 nan 8.230 nan 0.000 0.466 460 K N 4.523 124.867 120.400 -0.094 0.000 2.524 460 K HA -0.000 4.282 4.320 -0.063 0.000 0.279 460 K C 0.913 177.489 176.600 -0.039 0.000 0.993 460 K CA 0.182 56.444 56.287 -0.042 0.000 1.030 460 K CB 0.777 33.259 32.500 -0.031 0.000 0.891 460 K HN 0.772 nan 8.250 nan 0.000 0.488 461 K N 1.701 122.089 120.400 -0.020 0.000 2.147 461 K HA -0.173 4.108 4.320 -0.063 0.000 0.205 461 K C 0.975 177.569 176.600 -0.011 0.000 1.049 461 K CA 1.786 58.064 56.287 -0.016 0.000 0.936 461 K CB 0.002 32.499 32.500 -0.006 0.000 0.722 461 K HN 0.910 nan 8.250 nan 0.000 0.446 462 D N 0.670 121.066 120.400 -0.007 0.000 2.324 462 D HA -0.071 4.531 4.640 -0.063 0.000 0.235 462 D C 0.661 176.964 176.300 0.006 0.000 1.095 462 D CA -0.149 53.850 54.000 -0.001 0.000 0.871 462 D CB -1.123 39.675 40.800 -0.003 0.000 0.906 462 D HN 0.249 nan 8.370 nan 0.000 0.522 463 C N 0.897 120.203 119.300 0.011 0.000 2.649 463 C HA 0.605 5.027 4.460 -0.063 0.000 0.377 463 C C 1.271 176.286 174.990 0.042 0.000 1.321 463 C CA -0.569 58.471 59.018 0.037 0.000 2.368 463 C CB 0.276 28.054 27.740 0.064 0.000 2.597 463 C HN 0.375 nan 8.230 nan 0.000 0.678 464 T N 0.596 115.187 114.554 0.062 0.000 2.813 464 T HA 0.215 4.527 4.350 -0.063 0.000 0.297 464 T C 1.051 175.786 174.700 0.058 0.000 1.036 464 T CA -0.438 61.696 62.100 0.057 0.000 1.044 464 T CB 0.291 69.201 68.868 0.068 0.000 0.993 464 T HN 0.696 nan 8.240 nan 0.000 0.535 465 L N 0.313 121.562 121.223 0.044 0.000 2.079 465 L HA -0.081 4.221 4.340 -0.063 0.000 0.210 465 L C 2.663 179.563 176.870 0.050 0.000 1.081 465 L CA 1.823 56.686 54.840 0.039 0.000 0.752 465 L CB -0.674 41.402 42.059 0.028 0.000 0.896 465 L HN 0.838 nan 8.230 nan 0.000 0.433 466 D N -0.027 120.412 120.400 0.064 0.000 2.097 466 D HA -0.199 4.403 4.640 -0.063 0.000 0.195 466 D C 1.947 178.316 176.300 0.115 0.000 0.989 466 D CA 1.278 55.325 54.000 0.079 0.000 0.827 466 D CB 0.077 40.927 40.800 0.083 0.000 0.966 466 D HN 0.135 nan 8.370 nan 0.000 0.456 467 N N 0.066 118.862 118.700 0.160 0.000 2.188 467 N HA -0.125 4.577 4.740 -0.063 0.000 0.184 467 N C 1.548 177.112 175.510 0.089 0.000 1.018 467 N CA 0.644 53.855 53.050 0.269 0.000 0.858 467 N CB -0.244 38.461 38.487 0.363 0.000 0.989 467 N HN 0.288 nan 8.380 nan 0.000 0.426 468 K N 1.225 121.657 120.400 0.053 0.000 2.063 468 K HA -0.136 4.146 4.320 -0.063 0.000 0.208 468 K C 1.847 178.462 176.600 0.025 0.000 1.048 468 K CA 1.243 57.545 56.287 0.025 0.000 0.928 468 K CB 0.019 32.539 32.500 0.033 0.000 0.713 468 K HN 0.183 nan 8.250 nan 0.000 0.442 469 E N 0.648 120.861 120.200 0.021 0.000 2.031 469 E HA -0.215 4.097 4.350 -0.063 0.000 0.193 469 E C 1.806 178.392 176.600 -0.025 0.000 0.994 469 E CA 1.446 57.849 56.400 0.005 0.000 0.800 469 E CB 0.133 29.843 29.700 0.018 0.000 0.752 469 E HN 0.249 nan 8.360 nan 0.000 0.447 470 K N -0.086 120.313 120.400 -0.002 0.000 2.044 470 K HA -0.200 4.082 4.320 -0.063 0.000 0.210 470 K C 2.110 178.605 176.600 -0.176 0.000 1.049 470 K CA 1.585 57.874 56.287 0.004 0.000 0.927 470 K CB -0.429 32.196 32.500 0.208 0.000 0.713 470 K HN 0.162 nan 8.250 nan 0.000 0.443 471 F N 1.747 121.274 119.950 -0.703 0.000 2.069 471 F HA -0.197 4.293 4.527 -0.062 0.000 0.298 471 F C 2.106 177.710 175.800 -0.327 0.000 1.113 471 F CA 1.635 59.099 58.000 -0.894 0.000 1.214 471 F CB -0.229 38.181 39.000 -0.984 0.000 0.978 471 F HN -0.085 nan 8.300 nan 0.000 0.474 472 M N 0.084 119.492 119.600 -0.320 0.000 2.296 472 M HA -0.136 4.305 4.480 -0.063 0.000 0.265 472 M C 2.360 178.514 176.300 -0.243 0.000 1.064 472 M CA 1.456 56.562 55.300 -0.322 0.000 1.109 472 M CB -0.610 31.928 32.600 -0.102 0.000 1.396 472 M HN 0.400 nan 8.290 nan 0.000 0.430 473 S N 0.295 115.894 115.700 -0.169 0.000 2.419 473 S HA -0.222 4.210 4.470 -0.063 0.000 0.235 473 S C 1.678 176.210 174.600 -0.113 0.000 1.019 473 S CA 1.596 59.733 58.200 -0.106 0.000 0.982 473 S CB -0.504 62.660 63.200 -0.060 0.000 0.789 473 S HN 0.601 nan 8.310 nan 0.000 0.490 474 E N 1.515 121.619 120.200 -0.160 0.000 2.085 474 E HA -0.141 4.170 4.350 -0.063 0.000 0.194 474 E C 2.110 178.634 176.600 -0.127 0.000 0.994 474 E CA 1.182 57.504 56.400 -0.130 0.000 0.801 474 E CB -0.510 29.104 29.700 -0.143 0.000 0.743 474 E HN 0.728 nan 8.360 nan 0.000 0.453 475 A N 0.220 122.932 122.820 -0.180 0.000 1.930 475 A HA -0.057 4.224 4.320 -0.063 0.000 0.215 475 A C 2.351 179.883 177.584 -0.087 0.000 1.176 475 A CA 1.039 52.995 52.037 -0.135 0.000 0.632 475 A CB -0.380 18.521 19.000 -0.166 0.000 0.819 475 A HN 0.209 nan 8.150 nan 0.000 0.445 476 V N 0.243 120.105 119.914 -0.087 0.000 2.343 476 V HA -0.277 3.805 4.120 -0.063 0.000 0.247 476 V C 2.375 178.447 176.094 -0.038 0.000 1.051 476 V CA 2.113 64.379 62.300 -0.056 0.000 1.036 476 V CB -0.750 31.042 31.823 -0.052 0.000 0.654 476 V HN 0.556 nan 8.190 nan 0.000 0.451 477 I N -0.928 119.618 120.570 -0.040 0.000 2.193 477 I HA -0.189 3.943 4.170 -0.063 0.000 0.240 477 I C 2.468 178.581 176.117 -0.007 0.000 1.084 477 I CA 1.308 62.596 61.300 -0.020 0.000 1.365 477 I CB -0.347 37.639 38.000 -0.022 0.000 1.064 477 I HN 0.206 nan 8.210 nan 0.000 0.410 478 M N 0.350 119.940 119.600 -0.016 0.000 2.374 478 M HA -0.173 4.269 4.480 -0.063 0.000 0.264 478 M C 2.149 178.450 176.300 0.000 0.000 1.067 478 M CA 1.336 56.635 55.300 -0.001 0.000 1.103 478 M CB -1.153 31.443 32.600 -0.008 0.000 1.402 478 M HN 0.185 nan 8.290 nan 0.000 0.444 479 K N 0.543 120.936 120.400 -0.012 0.000 2.218 479 K HA -0.165 4.117 4.320 -0.063 0.000 0.205 479 K C 1.381 177.983 176.600 0.003 0.000 1.046 479 K CA 1.082 57.363 56.287 -0.009 0.000 0.933 479 K CB 0.063 32.553 32.500 -0.017 0.000 0.728 479 K HN 0.394 nan 8.250 nan 0.000 0.454 480 N N 0.279 118.987 118.700 0.013 0.000 2.446 480 N HA -0.022 4.680 4.740 -0.063 0.000 0.179 480 N C -0.052 175.484 175.510 0.043 0.000 1.054 480 N CA 0.431 53.499 53.050 0.029 0.000 0.905 480 N CB 0.278 38.788 38.487 0.039 0.000 0.973 480 N HN 0.116 nan 8.380 nan 0.000 0.448 481 L N 1.194 122.442 121.223 0.041 0.000 2.265 481 L HA 0.165 4.467 4.340 -0.063 0.000 0.288 481 L C 0.385 177.258 176.870 0.005 0.000 1.058 481 L CA -0.048 54.819 54.840 0.044 0.000 0.809 481 L CB 1.065 43.166 42.059 0.071 0.000 1.179 481 L HN -0.178 nan 8.230 nan 0.000 0.429 482 D N 0.714 121.090 120.400 -0.039 0.000 2.760 482 D HA 0.005 4.607 4.640 -0.063 0.000 0.314 482 D C -0.076 176.157 176.300 -0.112 0.000 1.464 482 D CA -0.254 53.709 54.000 -0.060 0.000 0.797 482 D CB 0.281 41.043 40.800 -0.063 0.000 1.149 482 D HN 0.340 nan 8.370 nan 0.000 0.455 483 H N 1.419 120.364 119.070 -0.207 0.000 2.683 483 H HA 0.175 4.676 4.556 -0.091 0.000 0.339 483 H C -1.512 173.674 175.328 -0.238 0.000 1.081 483 H CA -1.078 54.816 56.048 -0.257 0.000 1.432 483 H CB 1.924 31.517 29.762 -0.281 0.000 1.462 483 H HN 0.001 nan 8.280 nan 0.000 0.557 484 P HA -0.104 nan 4.420 nan 0.000 0.225 484 P C 0.197 177.132 177.300 -0.608 0.000 1.148 484 P CA 1.250 64.006 63.100 -0.572 0.000 0.779 484 P CB 0.400 31.628 31.700 -0.787 0.000 0.780 485 H N -1.170 118.062 119.070 0.270 0.000 2.510 485 H HA 0.413 4.937 4.556 -0.054 0.000 0.266 485 H C 0.570 175.943 175.328 0.074 0.000 1.146 485 H CA -0.408 55.728 56.048 0.146 0.000 0.993 485 H CB 0.515 30.354 29.762 0.127 0.000 1.727 485 H HN 0.197 nan 8.280 nan 0.000 0.590 486 I N 1.552 122.200 120.570 0.129 0.000 2.569 486 I HA 0.168 4.300 4.170 -0.063 0.000 0.296 486 I C 0.742 176.894 176.117 0.058 0.000 1.028 486 I CA -1.428 59.913 61.300 0.068 0.000 1.082 486 I CB 2.768 40.802 38.000 0.057 0.000 1.264 486 I HN -0.144 nan 8.210 nan 0.000 0.429 487 V N 2.431 122.389 119.914 0.074 0.000 3.178 487 V HA 0.124 4.206 4.120 -0.063 0.000 0.306 487 V C -0.044 176.139 176.094 0.149 0.000 1.107 487 V CA -0.234 62.153 62.300 0.145 0.000 1.195 487 V CB 0.374 32.308 31.823 0.184 0.000 0.993 487 V HN 0.884 nan 8.190 nan 0.000 0.493 488 K N 2.885 123.406 120.400 0.202 0.000 2.323 488 K HA 0.606 4.888 4.320 -0.063 0.000 0.259 488 K C -0.901 175.725 176.600 0.043 0.000 0.947 488 K CA -0.984 55.364 56.287 0.102 0.000 0.819 488 K CB 1.643 34.202 32.500 0.098 0.000 1.109 488 K HN 0.850 nan 8.250 nan 0.000 0.429 489 L N 6.430 127.663 121.223 0.016 0.000 2.361 489 L HA 0.137 4.439 4.340 -0.063 0.000 0.278 489 L C 0.509 177.360 176.870 -0.031 0.000 1.113 489 L CA 0.033 54.862 54.840 -0.018 0.000 0.849 489 L CB 0.489 42.534 42.059 -0.024 0.000 1.155 489 L HN 0.801 nan 8.230 nan 0.000 0.452 490 I N 3.888 124.421 120.570 -0.061 0.000 2.339 490 I HA 0.292 4.424 4.170 -0.063 0.000 0.245 490 I C 1.213 177.261 176.117 -0.114 0.000 1.096 490 I CA 1.105 62.358 61.300 -0.080 0.000 1.408 490 I CB -1.514 36.415 38.000 -0.119 0.000 1.092 490 I HN 0.765 nan 8.210 nan 0.000 0.423 491 G N 0.279 108.999 108.800 -0.133 0.000 2.428 491 G HA2 0.590 4.512 3.960 -0.063 0.000 0.304 491 G HA3 0.590 4.512 3.960 -0.063 0.000 0.304 491 G C -1.803 173.042 174.900 -0.092 0.000 1.303 491 G CA -0.491 44.534 45.100 -0.125 0.000 0.825 491 G HN -0.022 nan 8.290 nan 0.000 0.484 492 I N -0.090 120.437 120.570 -0.071 0.000 2.656 492 I HA 0.472 4.604 4.170 -0.063 0.000 0.292 492 I C -0.828 175.276 176.117 -0.022 0.000 1.144 492 I CA -0.546 60.732 61.300 -0.036 0.000 1.038 492 I CB 2.537 40.506 38.000 -0.052 0.000 1.244 492 I HN 0.338 nan 8.210 nan 0.000 0.420 493 I N 4.935 125.514 120.570 0.015 0.000 2.359 493 I HA 0.308 4.440 4.170 -0.063 0.000 0.284 493 I C 0.953 177.045 176.117 -0.042 0.000 1.018 493 I CA -0.239 61.039 61.300 -0.037 0.000 1.173 493 I CB 1.306 39.249 38.000 -0.094 0.000 1.326 493 I HN 0.713 nan 8.210 nan 0.000 0.462 494 E N 3.427 123.602 120.200 -0.042 0.000 2.107 494 E HA -0.089 4.223 4.350 -0.063 0.000 0.191 494 E C 0.563 177.134 176.600 -0.049 0.000 0.982 494 E CA 0.647 57.031 56.400 -0.028 0.000 0.809 494 E CB 0.288 29.971 29.700 -0.027 0.000 0.756 494 E HN 0.586 nan 8.360 nan 0.000 0.459 495 E N 1.652 121.799 120.200 -0.087 0.000 2.392 495 E HA -0.043 4.269 4.350 -0.063 0.000 0.264 495 E C -0.369 176.141 176.600 -0.151 0.000 1.024 495 E CA -0.231 56.106 56.400 -0.105 0.000 0.903 495 E CB 0.587 30.219 29.700 -0.112 0.000 0.963 495 E HN 0.019 nan 8.360 nan 0.000 0.432 496 E N 4.232 124.361 120.200 -0.118 0.000 2.415 496 E HA 0.055 4.367 4.350 -0.063 0.000 0.263 496 E C -1.983 174.494 176.600 -0.205 0.000 0.995 496 E CA -1.282 55.041 56.400 -0.128 0.000 0.915 496 E CB 0.122 29.777 29.700 -0.075 0.000 0.951 496 E HN 0.320 nan 8.360 nan 0.000 0.449 497 P HA 0.097 nan 4.420 nan 0.000 0.282 497 P C -0.592 176.495 177.300 -0.356 0.000 1.262 497 P CA -0.358 62.610 63.100 -0.219 0.000 0.773 497 P CB 0.546 32.199 31.700 -0.079 0.000 0.879 498 T N 4.246 118.763 114.554 -0.063 0.000 2.799 498 T HA 0.170 4.482 4.350 -0.063 0.000 0.296 498 T C -0.453 174.488 174.700 0.401 0.000 0.947 498 T CA 0.282 62.432 62.100 0.084 0.000 1.141 498 T CB -0.043 68.946 68.868 0.201 0.000 0.891 498 T HN 0.313 nan 8.240 nan 0.000 0.533 499 W N 3.113 124.503 121.300 0.149 0.000 2.656 499 W HA 0.567 5.190 4.660 -0.062 0.000 0.327 499 W C -0.475 176.092 176.519 0.081 0.000 1.041 499 W CA -1.728 55.712 57.345 0.158 0.000 1.229 499 W CB 0.476 29.976 29.460 0.067 0.000 1.397 499 W HN 0.435 nan 8.180 nan 0.000 0.479 500 I N 4.731 125.477 120.570 0.294 0.000 2.321 500 I HA 0.328 4.460 4.170 -0.063 0.000 0.291 500 I C -0.203 175.941 176.117 0.045 0.000 0.998 500 I CA -0.782 60.544 61.300 0.043 0.000 1.227 500 I CB 0.957 38.855 38.000 -0.169 0.000 1.368 500 I HN 0.115 nan 8.210 nan 0.000 0.466 501 I N 7.134 127.698 120.570 -0.010 0.000 2.359 501 I HA 0.312 4.444 4.170 -0.063 0.000 0.284 501 I C -0.186 175.885 176.117 -0.077 0.000 1.018 501 I CA -0.299 60.972 61.300 -0.047 0.000 1.173 501 I CB 0.862 38.805 38.000 -0.096 0.000 1.326 501 I HN 0.396 nan 8.210 nan 0.000 0.462 502 M N 4.195 123.751 119.600 -0.074 0.000 2.528 502 M HA 0.353 4.795 4.480 -0.063 0.000 0.318 502 M C 0.107 176.326 176.300 -0.134 0.000 1.195 502 M CA -0.642 54.608 55.300 -0.084 0.000 1.000 502 M CB 1.320 33.876 32.600 -0.074 0.000 1.615 502 M HN 0.463 nan 8.290 nan 0.000 0.469 503 E N 1.262 121.359 120.200 -0.172 0.000 2.384 503 E HA 0.198 4.510 4.350 -0.063 0.000 0.266 503 E C -1.428 174.826 176.600 -0.576 0.000 1.012 503 E CA -0.220 55.968 56.400 -0.353 0.000 0.901 503 E CB 0.781 30.233 29.700 -0.413 0.000 0.967 503 E HN 0.464 nan 8.360 nan 0.000 0.435 504 L N 5.368 126.279 121.223 -0.520 0.000 2.295 504 L HA 0.307 4.609 4.340 -0.063 0.000 0.285 504 L C -1.530 175.011 176.870 -0.549 0.000 1.035 504 L CA -0.424 54.159 54.840 -0.429 0.000 0.806 504 L CB 0.666 42.606 42.059 -0.198 0.000 1.214 504 L HN 0.505 nan 8.230 nan 0.000 0.426 505 Y N 5.995 126.281 120.300 -0.024 0.000 2.587 505 Y HA 0.390 4.941 4.550 0.002 0.000 0.328 505 Y C -1.667 174.245 175.900 0.020 0.000 0.980 505 Y CA -2.120 55.987 58.100 0.011 0.000 1.272 505 Y CB 0.590 39.059 38.460 0.015 0.000 1.094 505 Y HN 0.590 nan 8.280 nan 0.000 0.503 506 P HA -0.219 nan 4.420 nan 0.000 0.218 506 P C 0.980 178.287 177.300 0.011 0.000 1.146 506 P CA 1.648 64.742 63.100 -0.009 0.000 0.813 506 P CB 0.052 31.688 31.700 -0.107 0.000 0.778 507 Y N -0.718 119.643 120.300 0.102 0.000 2.403 507 Y HA -0.021 4.497 4.550 -0.054 0.000 0.291 507 Y C 1.965 177.946 175.900 0.134 0.000 1.143 507 Y CA 0.982 59.151 58.100 0.114 0.000 1.257 507 Y CB -0.746 37.714 38.460 -0.000 0.000 0.984 507 Y HN 0.034 nan 8.280 nan 0.000 0.550 508 G N 0.489 109.441 108.800 0.253 0.000 2.598 508 G HA2 -0.295 3.627 3.960 -0.063 0.000 0.244 508 G HA3 -0.295 3.627 3.960 -0.063 0.000 0.244 508 G C -0.544 174.465 174.900 0.182 0.000 1.302 508 G CA -0.321 44.907 45.100 0.213 0.000 0.903 508 G HN 0.296 nan 8.290 nan 0.000 0.575 509 E N -0.172 120.146 120.200 0.195 0.000 2.398 509 E HA 0.276 4.588 4.350 -0.063 0.000 0.263 509 E C 1.487 178.139 176.600 0.088 0.000 1.046 509 E CA -0.129 56.344 56.400 0.122 0.000 0.908 509 E CB 1.069 30.804 29.700 0.059 0.000 0.963 509 E HN 0.558 nan 8.360 nan 0.000 0.431 510 L N 3.772 125.006 121.223 0.019 0.000 2.083 510 L HA -0.063 4.239 4.340 -0.063 0.000 0.209 510 L C 1.859 178.799 176.870 0.116 0.000 1.083 510 L CA 2.330 57.187 54.840 0.029 0.000 0.752 510 L CB -0.770 41.246 42.059 -0.072 0.000 0.899 510 L HN 0.725 nan 8.230 nan 0.000 0.433 511 G N -1.342 107.466 108.800 0.013 0.000 2.459 511 G HA2 -0.309 3.613 3.960 -0.063 0.000 0.217 511 G HA3 -0.309 3.613 3.960 -0.063 0.000 0.217 511 G C 1.385 176.350 174.900 0.109 0.000 1.183 511 G CA 1.187 46.297 45.100 0.017 0.000 0.776 511 G HN 0.643 nan 8.290 nan 0.000 0.552 512 H N -1.819 117.359 119.070 0.181 0.000 2.389 512 H HA -0.069 4.453 4.556 -0.056 0.000 0.299 512 H C 2.242 177.685 175.328 0.191 0.000 1.081 512 H CA 1.131 57.278 56.048 0.165 0.000 1.345 512 H CB -0.150 29.703 29.762 0.152 0.000 1.393 512 H HN 0.408 nan 8.280 nan 0.000 0.520 513 Y N 1.686 122.110 120.300 0.206 0.000 2.114 513 Y HA -0.273 4.253 4.550 -0.040 0.000 0.282 513 Y C 2.147 178.151 175.900 0.173 0.000 1.165 513 Y CA 1.428 59.631 58.100 0.171 0.000 1.148 513 Y CB -0.436 38.090 38.460 0.110 0.000 0.972 513 Y HN 0.079 nan 8.280 nan 0.000 0.504 514 L N -0.116 121.254 121.223 0.245 0.000 2.046 514 L HA -0.231 4.071 4.340 -0.063 0.000 0.208 514 L C 2.379 179.360 176.870 0.185 0.000 1.077 514 L CA 1.846 56.827 54.840 0.234 0.000 0.747 514 L CB -0.619 41.605 42.059 0.276 0.000 0.896 514 L HN 0.283 nan 8.230 nan 0.000 0.432 515 E N -0.028 120.271 120.200 0.166 0.000 2.058 515 E HA -0.233 4.079 4.350 -0.063 0.000 0.194 515 E C 2.313 178.930 176.600 0.028 0.000 0.997 515 E CA 1.180 57.648 56.400 0.112 0.000 0.801 515 E CB -0.084 29.706 29.700 0.150 0.000 0.746 515 E HN 0.395 nan 8.360 nan 0.000 0.450 516 R N 0.220 120.730 120.500 0.016 0.000 2.189 516 R HA -0.034 4.267 4.340 -0.063 0.000 0.223 516 R C 0.767 177.009 176.300 -0.097 0.000 1.092 516 R CA 1.044 57.124 56.100 -0.032 0.000 0.989 516 R CB -0.080 30.216 30.300 -0.007 0.000 0.876 516 R HN 0.146 nan 8.270 nan 0.000 0.457 517 N N -0.172 118.440 118.700 -0.147 0.000 2.197 517 N HA 0.007 4.709 4.740 -0.063 0.000 0.228 517 N C 0.590 176.025 175.510 -0.125 0.000 1.212 517 N CA -0.175 52.769 53.050 -0.176 0.000 0.883 517 N CB 0.726 38.992 38.487 -0.369 0.000 1.107 517 N HN 0.137 nan 8.380 nan 0.000 0.519 518 K N 0.242 120.527 120.400 -0.192 0.000 2.160 518 K HA -0.108 4.173 4.320 -0.063 0.000 0.206 518 K C 0.935 177.216 176.600 -0.532 0.000 1.047 518 K CA 1.306 57.245 56.287 -0.580 0.000 0.930 518 K CB -0.086 32.001 32.500 -0.688 0.000 0.720 518 K HN 0.095 nan 8.250 nan 0.000 0.450 519 N N 0.505 119.037 118.700 -0.281 0.000 2.463 519 N HA -0.048 4.654 4.740 -0.063 0.000 0.181 519 N C 1.199 176.640 175.510 -0.115 0.000 1.078 519 N CA 1.348 54.279 53.050 -0.197 0.000 0.902 519 N CB 0.542 38.945 38.487 -0.140 0.000 0.970 519 N HN 0.542 nan 8.380 nan 0.000 0.451 520 S N -0.868 114.784 115.700 -0.080 0.000 2.578 520 S HA 0.252 4.683 4.470 -0.063 0.000 0.228 520 S C 0.495 175.111 174.600 0.027 0.000 1.022 520 S CA -0.463 57.723 58.200 -0.023 0.000 0.967 520 S CB 0.201 63.391 63.200 -0.016 0.000 0.914 520 S HN -0.015 nan 8.310 nan 0.000 0.515 521 L N 2.603 123.875 121.223 0.082 0.000 2.326 521 L HA 0.504 4.806 4.340 -0.063 0.000 0.278 521 L C 0.175 177.138 176.870 0.156 0.000 1.092 521 L CA -0.578 54.358 54.840 0.161 0.000 0.810 521 L CB 0.828 43.069 42.059 0.302 0.000 1.153 521 L HN 0.009 nan 8.230 nan 0.000 0.439 522 K N 1.751 122.189 120.400 0.064 0.000 2.098 522 K HA 0.243 4.525 4.320 -0.063 0.000 0.258 522 K C 0.929 177.514 176.600 -0.024 0.000 0.973 522 K CA -0.529 55.773 56.287 0.025 0.000 0.898 522 K CB 2.077 34.570 32.500 -0.012 0.000 1.057 522 K HN 0.280 nan 8.250 nan 0.000 0.447 523 V N 1.903 121.798 119.914 -0.032 0.000 2.332 523 V HA -0.254 3.827 4.120 -0.063 0.000 0.248 523 V C 2.282 178.306 176.094 -0.117 0.000 1.055 523 V CA 1.435 63.684 62.300 -0.084 0.000 1.038 523 V CB -0.530 31.254 31.823 -0.066 0.000 0.651 523 V HN 0.582 nan 8.190 nan 0.000 0.450 524 L N 0.352 121.501 121.223 -0.124 0.000 2.051 524 L HA -0.239 4.063 4.340 -0.063 0.000 0.214 524 L C 2.470 179.272 176.870 -0.114 0.000 1.076 524 L CA 2.730 57.471 54.840 -0.165 0.000 0.758 524 L CB -1.012 40.926 42.059 -0.201 0.000 0.890 524 L HN 0.400 nan 8.230 nan 0.000 0.433 525 T N -0.516 113.937 114.554 -0.167 0.000 2.821 525 T HA -0.119 4.193 4.350 -0.063 0.000 0.267 525 T C 1.951 176.297 174.700 -0.591 0.000 1.046 525 T CA 1.485 63.376 62.100 -0.348 0.000 1.139 525 T CB -0.277 68.398 68.868 -0.321 0.000 0.871 525 T HN 0.305 nan 8.240 nan 0.000 0.454 526 L N 0.770 121.777 121.223 -0.360 0.000 2.083 526 L HA -0.061 4.241 4.340 -0.063 0.000 0.209 526 L C 2.599 179.387 176.870 -0.138 0.000 1.083 526 L CA 0.876 55.553 54.840 -0.271 0.000 0.752 526 L CB -0.748 41.154 42.059 -0.262 0.000 0.899 526 L HN 0.158 nan 8.230 nan 0.000 0.433 527 V N -0.237 119.629 119.914 -0.080 0.000 2.453 527 V HA -0.230 3.852 4.120 -0.063 0.000 0.247 527 V C 2.350 178.508 176.094 0.106 0.000 1.048 527 V CA 1.127 63.450 62.300 0.039 0.000 1.049 527 V CB -0.265 31.602 31.823 0.074 0.000 0.672 527 V HN 0.290 nan 8.190 nan 0.000 0.457 528 L N -0.229 121.048 121.223 0.090 0.000 1.989 528 L HA -0.201 4.101 4.340 -0.063 0.000 0.211 528 L C 2.419 179.308 176.870 0.030 0.000 1.071 528 L CA 2.313 57.161 54.840 0.013 0.000 0.749 528 L CB -0.868 41.180 42.059 -0.017 0.000 0.890 528 L HN 0.325 nan 8.230 nan 0.000 0.431 529 Y N -0.178 120.113 120.300 -0.015 0.000 2.181 529 Y HA -0.165 4.362 4.550 -0.037 0.000 0.288 529 Y C 2.859 178.758 175.900 -0.002 0.000 1.146 529 Y CA 1.022 59.097 58.100 -0.042 0.000 1.164 529 Y CB -1.480 36.966 38.460 -0.023 0.000 0.982 529 Y HN 0.243 nan 8.280 nan 0.000 0.515 530 S N 0.103 115.922 115.700 0.197 0.000 2.359 530 S HA -0.177 4.254 4.470 -0.063 0.000 0.224 530 S C 2.111 176.888 174.600 0.296 0.000 1.035 530 S CA 1.374 59.710 58.200 0.226 0.000 1.018 530 S CB -0.770 62.499 63.200 0.114 0.000 0.876 530 S HN 0.355 nan 8.310 nan 0.000 0.448 531 L N 1.852 123.161 121.223 0.143 0.000 2.046 531 L HA -0.097 4.205 4.340 -0.063 0.000 0.208 531 L C 2.235 179.078 176.870 -0.044 0.000 1.077 531 L CA 1.698 56.572 54.840 0.057 0.000 0.747 531 L CB -0.821 41.219 42.059 -0.032 0.000 0.896 531 L HN 0.273 nan 8.230 nan 0.000 0.432 532 Q N -0.701 119.012 119.800 -0.146 0.000 2.061 532 Q HA -0.217 4.085 4.340 -0.063 0.000 0.204 532 Q C 2.123 178.016 176.000 -0.178 0.000 0.984 532 Q CA 1.786 57.338 55.803 -0.419 0.000 0.846 532 Q CB -0.206 28.093 28.738 -0.731 0.000 0.902 532 Q HN 0.463 nan 8.270 nan 0.000 0.421 533 I N 0.251 120.797 120.570 -0.040 0.000 2.286 533 I HA -0.276 3.856 4.170 -0.063 0.000 0.248 533 I C 2.518 178.495 176.117 -0.234 0.000 1.115 533 I CA 0.779 62.068 61.300 -0.019 0.000 1.392 533 I CB -1.406 36.709 38.000 0.191 0.000 1.065 533 I HN 0.402 nan 8.210 nan 0.000 0.418 534 C N 1.501 120.648 119.300 -0.254 0.000 2.413 534 C HA -0.184 4.238 4.460 -0.063 0.000 0.276 534 C C 2.911 177.722 174.990 -0.298 0.000 1.248 534 C CA 0.997 59.712 59.018 -0.504 0.000 1.742 534 C CB -0.816 26.812 27.740 -0.187 0.000 2.017 534 C HN 0.417 nan 8.230 nan 0.000 0.481 535 K N 0.505 120.833 120.400 -0.121 0.000 2.057 535 K HA -0.110 4.172 4.320 -0.063 0.000 0.207 535 K C 2.288 178.821 176.600 -0.111 0.000 1.049 535 K CA 1.567 57.852 56.287 -0.004 0.000 0.931 535 K CB -0.369 32.224 32.500 0.155 0.000 0.714 535 K HN 0.557 nan 8.250 nan 0.000 0.440 536 A N 1.354 124.024 122.820 -0.249 0.000 1.883 536 A HA -0.188 4.094 4.320 -0.063 0.000 0.217 536 A C 2.126 179.475 177.584 -0.392 0.000 1.186 536 A CA 1.548 53.274 52.037 -0.518 0.000 0.624 536 A CB -0.358 18.454 19.000 -0.314 0.000 0.822 536 A HN 0.135 nan 8.150 nan 0.000 0.444 537 M N -0.474 118.803 119.600 -0.539 0.000 2.175 537 M HA -0.047 4.395 4.480 -0.063 0.000 0.264 537 M C 2.479 178.352 176.300 -0.711 0.000 1.063 537 M CA 1.357 56.130 55.300 -0.877 0.000 1.119 537 M CB -1.595 29.915 32.600 -1.817 0.000 1.377 537 M HN 0.491 nan 8.290 nan 0.000 0.415 538 A N -0.851 121.724 122.820 -0.408 0.000 1.933 538 A HA -0.228 4.054 4.320 -0.063 0.000 0.218 538 A C 2.147 179.707 177.584 -0.039 0.000 1.175 538 A CA 1.482 53.468 52.037 -0.084 0.000 0.628 538 A CB -1.113 17.900 19.000 0.021 0.000 0.814 538 A HN 0.510 nan 8.150 nan 0.000 0.444 539 Y N 0.572 120.775 120.300 -0.162 0.000 2.145 539 Y HA -0.158 4.351 4.550 -0.069 0.000 0.286 539 Y C 1.937 177.776 175.900 -0.102 0.000 1.145 539 Y CA 1.805 59.842 58.100 -0.105 0.000 1.148 539 Y CB -0.380 38.002 38.460 -0.131 0.000 0.981 539 Y HN 0.213 nan 8.280 nan 0.000 0.507 540 L N 0.234 121.289 121.223 -0.281 0.000 2.046 540 L HA -0.230 4.072 4.340 -0.063 0.000 0.208 540 L C 2.573 179.316 176.870 -0.211 0.000 1.077 540 L CA 1.984 56.649 54.840 -0.291 0.000 0.747 540 L CB -0.696 41.259 42.059 -0.173 0.000 0.896 540 L HN 0.323 nan 8.230 nan 0.000 0.432 541 E N 0.345 120.468 120.200 -0.128 0.000 2.118 541 E HA -0.256 4.056 4.350 -0.063 0.000 0.195 541 E C 2.232 178.804 176.600 -0.046 0.000 0.992 541 E CA 1.541 57.941 56.400 0.000 0.000 0.804 541 E CB 0.056 29.849 29.700 0.155 0.000 0.741 541 E HN 0.520 nan 8.360 nan 0.000 0.458 542 S N 0.697 116.332 115.700 -0.109 0.000 2.442 542 S HA -0.142 4.289 4.470 -0.063 0.000 0.236 542 S C 1.834 176.352 174.600 -0.138 0.000 1.007 542 S CA 1.101 59.239 58.200 -0.103 0.000 0.965 542 S CB -0.615 62.526 63.200 -0.098 0.000 0.773 542 S HN 0.522 nan 8.310 nan 0.000 0.504 543 I N -2.311 118.131 120.570 -0.213 0.000 3.927 543 I HA 0.391 4.523 4.170 -0.063 0.000 0.332 543 I C -0.543 175.511 176.117 -0.106 0.000 1.485 543 I CA -0.618 60.579 61.300 -0.171 0.000 1.131 543 I CB -0.517 37.334 38.000 -0.249 0.000 1.092 543 I HN -0.058 nan 8.210 nan 0.000 0.410 544 N N 0.515 119.172 118.700 -0.072 0.000 2.708 544 N HA -0.168 4.534 4.740 -0.063 0.000 0.249 544 N C -0.297 175.199 175.510 -0.024 0.000 1.097 544 N CA 0.762 53.795 53.050 -0.028 0.000 0.710 544 N CB -2.184 36.293 38.487 -0.016 0.000 1.032 544 N HN 0.501 nan 8.380 nan 0.000 0.551 545 C N 0.396 119.667 119.300 -0.048 0.000 2.370 545 C HA 0.701 5.123 4.460 -0.063 0.000 0.354 545 C C 1.185 176.180 174.990 0.007 0.000 1.218 545 C CA -0.936 58.060 59.018 -0.036 0.000 2.154 545 C CB 1.455 29.151 27.740 -0.072 0.000 2.391 545 C HN 0.284 nan 8.230 nan 0.000 0.540 546 V N 2.180 122.109 119.914 0.025 0.000 2.715 546 V HA 0.454 4.536 4.120 -0.063 0.000 0.310 546 V C 0.697 176.827 176.094 0.059 0.000 1.054 546 V CA -0.176 62.174 62.300 0.083 0.000 0.928 546 V CB 1.367 33.262 31.823 0.119 0.000 1.007 546 V HN 0.984 nan 8.190 nan 0.000 0.437 547 H N 3.649 122.731 119.070 0.020 0.000 2.370 547 H HA 0.202 4.725 4.556 -0.056 0.000 0.304 547 H C 1.492 176.793 175.328 -0.045 0.000 1.055 547 H CA 1.891 57.930 56.048 -0.015 0.000 1.373 547 H CB 0.410 30.170 29.762 -0.002 0.000 1.423 547 H HN 0.899 nan 8.280 nan 0.000 0.533 548 R N -0.801 119.823 120.500 0.206 0.000 3.749 548 R HA -0.166 4.136 4.340 -0.063 0.000 0.476 548 R C -0.432 175.932 176.300 0.107 0.000 0.814 548 R CA 1.311 57.431 56.100 0.033 0.000 1.494 548 R CB -1.463 28.591 30.300 -0.410 0.000 2.164 548 R HN 0.312 nan 8.270 nan 0.000 0.473 549 D N 0.444 121.042 120.400 0.329 0.000 2.940 549 D HA 0.275 4.877 4.640 -0.063 0.000 0.366 549 D C -0.526 175.816 176.300 0.069 0.000 1.446 549 D CA -0.238 53.849 54.000 0.145 0.000 0.780 549 D CB 0.250 41.056 40.800 0.011 0.000 1.206 549 D HN 0.169 nan 8.370 nan 0.000 0.454 550 I N 1.454 122.037 120.570 0.021 0.000 2.436 550 I HA 0.498 4.630 4.170 -0.063 0.000 0.289 550 I C 0.445 176.562 176.117 -0.000 0.000 1.083 550 I CA -0.033 61.189 61.300 -0.130 0.000 1.372 550 I CB 0.850 38.857 38.000 0.013 0.000 1.408 550 I HN 0.120 nan 8.210 nan 0.000 0.516 551 A N 4.850 127.624 122.820 -0.077 0.000 2.599 551 A HA 0.401 4.683 4.320 -0.063 0.000 0.294 551 A C 0.145 177.727 177.584 -0.002 0.000 1.055 551 A CA -0.516 51.493 52.037 -0.046 0.000 0.683 551 A CB 1.118 19.775 19.000 -0.572 0.000 1.278 551 A HN 0.330 nan 8.150 nan 0.000 0.412 552 V N 1.533 121.513 119.914 0.111 0.000 2.759 552 V HA -0.194 3.888 4.120 -0.063 0.000 0.256 552 V C 2.620 178.705 176.094 -0.014 0.000 1.080 552 V CA 2.560 64.900 62.300 0.067 0.000 1.101 552 V CB -0.963 30.938 31.823 0.130 0.000 0.698 552 V HN 0.930 nan 8.190 nan 0.000 0.477 553 R N 0.036 120.493 120.500 -0.071 0.000 2.189 553 R HA -0.095 4.207 4.340 -0.063 0.000 0.223 553 R C 1.434 177.644 176.300 -0.150 0.000 1.092 553 R CA 2.027 58.053 56.100 -0.123 0.000 0.989 553 R CB -0.619 29.585 30.300 -0.159 0.000 0.876 553 R HN 0.512 nan 8.270 nan 0.000 0.457 554 N N 0.075 118.654 118.700 -0.202 0.000 2.268 554 N HA 0.247 4.949 4.740 -0.063 0.000 0.204 554 N C -0.744 174.806 175.510 0.067 0.000 1.124 554 N CA -0.196 52.703 53.050 -0.252 0.000 0.838 554 N CB 0.420 38.767 38.487 -0.233 0.000 0.994 554 N HN 0.135 nan 8.380 nan 0.000 0.489 555 I N 1.390 122.000 120.570 0.066 0.000 2.433 555 I HA 0.333 4.465 4.170 -0.063 0.000 0.292 555 I C -0.816 175.315 176.117 0.025 0.000 1.001 555 I CA -0.712 60.611 61.300 0.039 0.000 1.119 555 I CB 1.824 39.809 38.000 -0.025 0.000 1.289 555 I HN -0.206 nan 8.210 nan 0.000 0.438 556 L N 6.036 127.228 121.223 -0.052 0.000 2.342 556 L HA 0.575 4.877 4.340 -0.063 0.000 0.271 556 L C -0.552 176.141 176.870 -0.296 0.000 1.008 556 L CA -1.150 53.620 54.840 -0.116 0.000 0.818 556 L CB 2.075 44.077 42.059 -0.094 0.000 1.296 556 L HN 0.212 nan 8.230 nan 0.000 0.427 557 V N 2.161 121.918 119.914 -0.261 0.000 2.353 557 V HA 0.204 4.286 4.120 -0.063 0.000 0.264 557 V C 1.012 176.989 176.094 -0.196 0.000 1.049 557 V CA 0.130 62.184 62.300 -0.411 0.000 0.896 557 V CB 0.785 32.164 31.823 -0.740 0.000 1.025 557 V HN 1.021 nan 8.190 nan 0.000 0.475 558 A N 4.553 127.233 122.820 -0.234 0.000 1.897 558 A HA 0.199 4.481 4.320 -0.063 0.000 0.215 558 A C 1.134 178.783 177.584 0.109 0.000 1.181 558 A CA 1.266 53.313 52.037 0.018 0.000 0.620 558 A CB 0.017 18.988 19.000 -0.049 0.000 0.821 558 A HN 1.009 nan 8.150 nan 0.000 0.443 559 S N -4.038 111.612 115.700 -0.084 0.000 2.636 559 S HA 0.494 4.926 4.470 -0.063 0.000 0.268 559 S C -2.836 171.586 174.600 -0.297 0.000 1.159 559 S CA -0.662 57.469 58.200 -0.114 0.000 0.815 559 S CB 0.862 64.086 63.200 0.040 0.000 1.130 559 S HN -0.112 nan 8.310 nan 0.000 0.471 560 P HA -0.010 nan 4.420 nan 0.000 0.220 560 P C 0.405 177.782 177.300 0.128 0.000 1.144 560 P CA 1.302 64.373 63.100 -0.049 0.000 0.800 560 P CB -0.022 31.711 31.700 0.056 0.000 0.772 561 E N -2.619 117.631 120.200 0.084 0.000 2.474 561 E HA 0.127 4.439 4.350 -0.063 0.000 0.195 561 E C -0.123 176.563 176.600 0.144 0.000 1.039 561 E CA 0.039 56.517 56.400 0.131 0.000 0.881 561 E CB -0.020 29.733 29.700 0.088 0.000 0.970 561 E HN 0.081 nan 8.360 nan 0.000 0.486 562 C N 0.750 120.095 119.300 0.074 0.000 2.705 562 C HA 0.543 4.965 4.460 -0.063 0.000 0.369 562 C C -0.841 174.078 174.990 -0.118 0.000 1.069 562 C CA -0.868 58.180 59.018 0.051 0.000 1.260 562 C CB -0.112 27.666 27.740 0.064 0.000 1.764 562 C HN 0.175 nan 8.230 nan 0.000 0.469 563 V N 3.981 123.819 119.914 -0.126 0.000 2.881 563 V HA 0.779 4.861 4.120 -0.063 0.000 0.316 563 V C -0.929 175.112 176.094 -0.087 0.000 1.070 563 V CA -0.541 61.608 62.300 -0.252 0.000 0.976 563 V CB 1.924 33.501 31.823 -0.410 0.000 1.038 563 V HN 0.771 nan 8.190 nan 0.000 0.446 564 K N 2.830 123.121 120.400 -0.183 0.000 2.443 564 K HA 0.555 4.837 4.320 -0.063 0.000 0.252 564 K C -1.405 175.157 176.600 -0.063 0.000 0.933 564 K CA -0.673 55.539 56.287 -0.125 0.000 0.792 564 K CB 2.661 34.962 32.500 -0.331 0.000 1.185 564 K HN 0.750 nan 8.250 nan 0.000 0.425 565 L N 1.751 122.982 121.223 0.014 0.000 2.331 565 L HA 0.487 4.789 4.340 -0.063 0.000 0.278 565 L C 0.188 177.142 176.870 0.140 0.000 1.106 565 L CA 0.542 55.415 54.840 0.055 0.000 0.824 565 L CB 1.045 43.113 42.059 0.016 0.000 1.142 565 L HN 0.796 nan 8.230 nan 0.000 0.443 566 G N 2.257 111.210 108.800 0.255 0.000 3.013 566 G HA2 0.494 4.416 3.960 -0.063 0.000 0.278 566 G HA3 0.494 4.416 3.960 -0.063 0.000 0.278 566 G C -1.647 173.474 174.900 0.369 0.000 1.353 566 G CA -0.356 44.972 45.100 0.379 0.000 1.043 566 G HN 0.544 nan 8.290 nan 0.000 0.523 567 D N -0.994 119.583 120.400 0.296 0.000 2.381 567 D HA 0.320 4.922 4.640 -0.063 0.000 0.245 567 D C -0.463 175.894 176.300 0.096 0.000 1.297 567 D CA -0.693 53.307 54.000 -0.000 0.000 0.931 567 D CB 0.224 40.850 40.800 -0.290 0.000 1.334 567 D HN 0.285 nan 8.370 nan 0.000 0.535 568 F N 0.408 120.359 119.950 0.003 0.000 2.901 568 F HA 0.568 5.044 4.527 -0.085 0.000 0.329 568 F C 0.546 176.355 175.800 0.015 0.000 1.185 568 F CA -0.904 57.108 58.000 0.021 0.000 1.114 568 F CB 0.006 39.036 39.000 0.049 0.000 1.199 568 F HN 0.195 nan 8.300 nan 0.000 0.513 569 G N 1.286 109.939 108.800 -0.246 0.000 2.606 569 G HA2 0.347 4.269 3.960 -0.063 0.000 0.252 569 G HA3 0.347 4.269 3.960 -0.063 0.000 0.252 569 G C 0.538 175.400 174.900 -0.065 0.000 1.206 569 G CA -0.680 44.312 45.100 -0.179 0.000 0.861 569 G HN 0.353 nan 8.290 nan 0.000 0.561 570 L N 0.494 121.699 121.223 -0.031 0.000 2.552 570 L HA 0.074 4.376 4.340 -0.063 0.000 0.227 570 L C 1.634 178.489 176.870 -0.025 0.000 1.146 570 L CA 0.384 55.239 54.840 0.024 0.000 0.858 570 L CB -0.532 41.563 42.059 0.061 0.000 0.969 570 L HN 0.530 nan 8.230 nan 0.000 0.451 571 S N 0.314 115.960 115.700 -0.090 0.000 2.554 571 S HA 0.684 5.116 4.470 -0.063 0.000 0.278 571 S C -0.094 174.385 174.600 -0.203 0.000 1.242 571 S CA -0.653 57.459 58.200 -0.147 0.000 1.051 571 S CB 2.632 65.754 63.200 -0.131 0.000 0.986 571 S HN 0.242 nan 8.310 nan 0.000 0.502 588 P HA 0.179 nan 4.420 nan 0.000 0.225 588 P C 0.971 178.480 177.300 0.349 0.000 1.813 588 P CA -0.338 62.867 63.100 0.174 0.000 1.013 588 P CB 0.116 31.788 31.700 -0.048 0.000 1.961 589 I N 1.364 122.074 120.570 0.233 0.000 2.185 589 I HA -0.258 3.874 4.170 -0.063 0.000 0.246 589 I C 1.833 178.036 176.117 0.144 0.000 1.088 589 I CA 1.663 63.041 61.300 0.129 0.000 1.347 589 I CB -1.019 37.001 38.000 0.033 0.000 1.041 589 I HN 0.251 nan 8.210 nan 0.000 0.415 590 K N -1.014 119.513 120.400 0.211 0.000 2.504 590 K HA -0.136 4.146 4.320 -0.063 0.000 0.195 590 K C 1.840 178.445 176.600 0.008 0.000 1.036 590 K CA 0.706 57.010 56.287 0.028 0.000 0.984 590 K CB -0.000 32.391 32.500 -0.181 0.000 0.788 590 K HN 0.462 nan 8.250 nan 0.000 0.488 591 W N 0.149 121.536 121.300 0.145 0.000 3.013 591 W HA 0.235 4.853 4.660 -0.071 0.000 0.280 591 W C 0.370 177.063 176.519 0.290 0.000 1.249 591 W CA -0.468 57.011 57.345 0.224 0.000 1.577 591 W CB 0.247 29.822 29.460 0.192 0.000 1.057 591 W HN 0.002 nan 8.180 nan 0.000 0.613 592 M N 1.341 121.144 119.600 0.338 0.000 2.233 592 M HA 0.046 4.488 4.480 -0.063 0.000 0.350 592 M C 1.156 177.188 176.300 -0.447 0.000 1.176 592 M CA 0.225 55.557 55.300 0.055 0.000 1.150 592 M CB 1.106 33.709 32.600 0.005 0.000 1.530 592 M HN -0.257 nan 8.290 nan 0.000 0.459 593 S N 2.495 117.705 115.700 -0.816 0.000 2.576 593 S HA 0.162 4.594 4.470 -0.063 0.000 0.272 593 S C -2.102 171.873 174.600 -1.042 0.000 1.352 593 S CA -1.051 56.238 58.200 -1.520 0.000 1.021 593 S CB 0.242 62.910 63.200 -0.887 0.000 0.887 593 S HN 0.470 nan 8.310 nan 0.000 0.542 594 P HA -0.172 nan 4.420 nan 0.000 0.215 594 P C 1.677 178.619 177.300 -0.597 0.000 1.153 594 P CA 1.468 64.118 63.100 -0.750 0.000 0.853 594 P CB -0.080 31.072 31.700 -0.913 0.000 0.788 595 E N -0.451 119.427 120.200 -0.538 0.000 2.204 595 E HA -0.094 4.218 4.350 -0.063 0.000 0.194 595 E C 1.571 177.963 176.600 -0.347 0.000 0.989 595 E CA 1.358 57.598 56.400 -0.266 0.000 0.824 595 E CB -1.035 28.599 29.700 -0.110 0.000 0.756 595 E HN 0.162 nan 8.360 nan 0.000 0.477 596 S N 1.231 116.602 115.700 -0.548 0.000 2.371 596 S HA 0.026 4.458 4.470 -0.063 0.000 0.224 596 S C 2.157 176.462 174.600 -0.492 0.000 1.029 596 S CA 0.888 58.626 58.200 -0.769 0.000 0.978 596 S CB -0.229 62.334 63.200 -1.061 0.000 0.833 596 S HN 0.222 nan 8.310 nan 0.000 0.466 597 I N 2.263 122.577 120.570 -0.427 0.000 2.179 597 I HA -0.204 3.928 4.170 -0.063 0.000 0.242 597 I C 2.149 178.048 176.117 -0.363 0.000 1.088 597 I CA 0.995 62.102 61.300 -0.320 0.000 1.357 597 I CB -0.417 37.400 38.000 -0.305 0.000 1.051 597 I HN 0.236 nan 8.210 nan 0.000 0.409 598 N N 0.454 118.819 118.700 -0.559 0.000 2.171 598 N HA -0.090 4.612 4.740 -0.063 0.000 0.184 598 N C 1.261 176.261 175.510 -0.850 0.000 1.021 598 N CA 1.519 54.046 53.050 -0.872 0.000 0.854 598 N CB -0.062 37.555 38.487 -1.450 0.000 0.994 598 N HN 0.286 nan 8.380 nan 0.000 0.426 599 F N 0.021 119.888 119.950 -0.138 0.000 2.746 599 F HA 0.405 4.894 4.527 -0.064 0.000 0.320 599 F C 0.330 176.073 175.800 -0.094 0.000 1.097 599 F CA -0.471 57.467 58.000 -0.102 0.000 1.195 599 F CB 0.326 39.267 39.000 -0.099 0.000 1.056 599 F HN -0.292 nan 8.300 nan 0.000 0.562 600 R N 0.931 121.408 120.500 -0.039 0.000 3.627 600 R HA -0.255 4.047 4.340 -0.063 0.000 0.281 600 R C 0.252 176.545 176.300 -0.012 0.000 1.140 600 R CA 0.376 56.469 56.100 -0.011 0.000 0.761 600 R CB -2.090 28.307 30.300 0.161 0.000 1.181 600 R HN 0.461 nan 8.270 nan 0.000 0.472 601 R N 0.509 120.922 120.500 -0.145 0.000 2.298 601 R HA 0.365 4.667 4.340 -0.063 0.000 0.310 601 R C -0.762 175.347 176.300 -0.317 0.000 1.068 601 R CA 0.045 56.090 56.100 -0.090 0.000 0.957 601 R CB 0.455 30.741 30.300 -0.022 0.000 1.003 601 R HN -0.007 nan 8.270 nan 0.000 0.454 602 F N 3.571 123.533 119.950 0.020 0.000 2.553 602 F HA 0.286 4.773 4.527 -0.065 0.000 0.335 602 F C 0.238 176.059 175.800 0.035 0.000 1.148 602 F CA -0.446 57.570 58.000 0.027 0.000 0.963 602 F CB 2.205 41.222 39.000 0.029 0.000 1.217 602 F HN 0.605 nan 8.300 nan 0.000 0.441 603 T N -2.282 112.378 114.554 0.177 0.000 2.807 603 T HA 0.314 4.626 4.350 -0.063 0.000 0.277 603 T C 0.938 175.735 174.700 0.163 0.000 1.006 603 T CA -0.515 61.664 62.100 0.133 0.000 1.006 603 T CB 1.473 70.385 68.868 0.072 0.000 1.274 603 T HN 0.305 nan 8.240 nan 0.000 0.569 604 T N 0.878 115.517 114.554 0.142 0.000 2.833 604 T HA 0.005 4.317 4.350 -0.063 0.000 0.269 604 T C 2.286 177.066 174.700 0.134 0.000 1.054 604 T CA 1.469 63.686 62.100 0.195 0.000 1.135 604 T CB -0.847 68.128 68.868 0.178 0.000 0.869 604 T HN 0.772 nan 8.240 nan 0.000 0.466 605 A N 1.793 124.653 122.820 0.067 0.000 1.933 605 A HA -0.093 4.189 4.320 -0.063 0.000 0.218 605 A C 2.582 180.217 177.584 0.085 0.000 1.175 605 A CA 2.045 54.097 52.037 0.025 0.000 0.628 605 A CB -0.847 18.165 19.000 0.020 0.000 0.814 605 A HN 0.599 nan 8.150 nan 0.000 0.444 606 S N -0.152 115.609 115.700 0.102 0.000 2.402 606 S HA -0.166 4.266 4.470 -0.063 0.000 0.229 606 S C 1.422 176.188 174.600 0.276 0.000 1.021 606 S CA 1.430 59.704 58.200 0.123 0.000 0.974 606 S CB -0.447 62.751 63.200 -0.003 0.000 0.800 606 S HN 0.463 nan 8.310 nan 0.000 0.484 607 D N 1.507 122.096 120.400 0.316 0.000 2.144 607 D HA -0.022 4.580 4.640 -0.063 0.000 0.199 607 D C 2.087 178.677 176.300 0.482 0.000 0.984 607 D CA 0.954 55.224 54.000 0.450 0.000 0.834 607 D CB -0.510 40.621 40.800 0.552 0.000 0.955 607 D HN 0.325 nan 8.370 nan 0.000 0.465 608 V N 0.910 120.896 119.914 0.119 0.000 2.287 608 V HA -0.229 3.853 4.120 -0.063 0.000 0.248 608 V C 2.212 178.438 176.094 0.221 0.000 1.053 608 V CA 1.525 63.735 62.300 -0.149 0.000 1.027 608 V CB -0.544 31.013 31.823 -0.443 0.000 0.646 608 V HN 0.403 nan 8.190 nan 0.000 0.447 609 W N 0.617 121.987 121.300 0.117 0.000 2.317 609 W HA -0.239 4.381 4.660 -0.066 0.000 0.318 609 W C 2.395 179.134 176.519 0.366 0.000 1.227 609 W CA 2.368 59.864 57.345 0.253 0.000 1.269 609 W CB -0.583 29.006 29.460 0.215 0.000 1.155 609 W HN 0.256 nan 8.180 nan 0.000 0.484 610 M N -0.595 119.446 119.600 0.735 0.000 2.117 610 M HA -0.226 4.216 4.480 -0.063 0.000 0.262 610 M C 2.234 178.856 176.300 0.536 0.000 1.065 610 M CA 2.021 57.714 55.300 0.655 0.000 1.114 610 M CB -1.223 31.698 32.600 0.535 0.000 1.361 610 M HN -0.070 nan 8.290 nan 0.000 0.408 611 F N 1.455 121.622 119.950 0.363 0.000 2.161 611 F HA -0.156 4.308 4.527 -0.105 0.000 0.300 611 F C 2.336 178.263 175.800 0.211 0.000 1.089 611 F CA 1.501 59.677 58.000 0.293 0.000 1.282 611 F CB -0.418 38.836 39.000 0.424 0.000 1.010 611 F HN 0.049 nan 8.300 nan 0.000 0.485 612 A N -0.119 122.662 122.820 -0.065 0.000 1.930 612 A HA -0.087 4.195 4.320 -0.063 0.000 0.217 612 A C 2.286 179.927 177.584 0.095 0.000 1.175 612 A CA 1.762 53.604 52.037 -0.325 0.000 0.627 612 A CB -1.361 17.133 19.000 -0.842 0.000 0.815 612 A HN 0.274 nan 8.150 nan 0.000 0.443 613 V N -0.895 119.266 119.914 0.411 0.000 2.332 613 V HA -0.330 3.752 4.120 -0.063 0.000 0.248 613 V C 2.669 178.953 176.094 0.318 0.000 1.055 613 V CA 1.916 64.437 62.300 0.369 0.000 1.038 613 V CB -1.389 30.565 31.823 0.220 0.000 0.651 613 V HN 0.795 nan 8.190 nan 0.000 0.450 614 C N 0.039 119.504 119.300 0.275 0.000 2.413 614 C HA -0.218 4.204 4.460 -0.063 0.000 0.276 614 C C 2.871 177.898 174.990 0.062 0.000 1.236 614 C CA 1.667 60.816 59.018 0.218 0.000 1.735 614 C CB -0.887 26.959 27.740 0.177 0.000 2.031 614 C HN 0.564 nan 8.230 nan 0.000 0.474 615 M N -1.093 118.405 119.600 -0.170 0.000 2.108 615 M HA -0.187 4.255 4.480 -0.063 0.000 0.261 615 M C 2.099 178.415 176.300 0.027 0.000 1.066 615 M CA 2.377 57.573 55.300 -0.172 0.000 1.107 615 M CB -0.768 31.616 32.600 -0.360 0.000 1.356 615 M HN 0.725 nan 8.290 nan 0.000 0.406 616 W N 1.825 123.119 121.300 -0.010 0.000 2.338 616 W HA -0.211 4.408 4.660 -0.069 0.000 0.304 616 W C 2.035 178.574 176.519 0.033 0.000 1.212 616 W CA 1.859 59.245 57.345 0.069 0.000 1.264 616 W CB -0.098 29.466 29.460 0.173 0.000 1.142 616 W HN 0.226 nan 8.180 nan 0.000 0.512 617 E N 0.026 120.406 120.200 0.299 0.000 2.051 617 E HA -0.254 4.058 4.350 -0.063 0.000 0.192 617 E C 2.096 178.683 176.600 -0.022 0.000 0.991 617 E CA 1.896 58.401 56.400 0.174 0.000 0.799 617 E CB -0.522 29.362 29.700 0.307 0.000 0.748 617 E HN 0.371 nan 8.360 nan 0.000 0.449 618 I N 1.056 121.616 120.570 -0.018 0.000 2.127 618 I HA -0.274 3.858 4.170 -0.063 0.000 0.241 618 I C 2.186 178.130 176.117 -0.287 0.000 1.075 618 I CA 0.845 62.095 61.300 -0.082 0.000 1.334 618 I CB -0.197 37.795 38.000 -0.012 0.000 1.040 618 I HN 0.161 nan 8.210 nan 0.000 0.405 619 L N -0.041 121.004 121.223 -0.297 0.000 2.376 619 L HA -0.059 4.243 4.340 -0.063 0.000 0.219 619 L C 1.901 178.480 176.870 -0.484 0.000 1.133 619 L CA 1.419 56.019 54.840 -0.400 0.000 0.816 619 L CB -0.941 40.962 42.059 -0.259 0.000 0.933 619 L HN 0.205 nan 8.230 nan 0.000 0.449 620 S N -0.943 114.461 115.700 -0.493 0.000 2.597 620 S HA 0.148 4.580 4.470 -0.063 0.000 0.224 620 S C 0.373 174.935 174.600 -0.064 0.000 0.955 620 S CA -0.524 57.433 58.200 -0.405 0.000 0.933 620 S CB -0.171 62.521 63.200 -0.846 0.000 0.788 620 S HN 0.334 nan 8.310 nan 0.000 0.488 621 F N 1.139 121.019 119.950 -0.116 0.000 3.090 621 F HA -0.261 4.233 4.527 -0.055 0.000 0.282 621 F C 1.360 177.159 175.800 -0.002 0.000 0.923 621 F CA 0.707 58.685 58.000 -0.037 0.000 0.977 621 F CB -1.978 36.995 39.000 -0.045 0.000 0.954 621 F HN 0.404 nan 8.300 nan 0.000 0.695 622 G N -1.130 107.736 108.800 0.110 0.000 2.179 622 G HA2 -0.280 3.642 3.960 -0.063 0.000 0.220 622 G HA3 -0.280 3.642 3.960 -0.063 0.000 0.220 622 G C 0.446 175.440 174.900 0.155 0.000 0.990 622 G CA -0.166 45.020 45.100 0.144 0.000 0.646 622 G HN 0.449 nan 8.290 nan 0.000 0.517 623 K N 0.653 121.116 120.400 0.105 0.000 2.440 623 K HA 0.201 4.483 4.320 -0.063 0.000 0.270 623 K C 0.428 177.248 176.600 0.367 0.000 0.980 623 K CA 0.259 56.646 56.287 0.167 0.000 0.953 623 K CB 0.253 32.836 32.500 0.139 0.000 0.925 623 K HN 0.218 nan 8.250 nan 0.000 0.497 624 Q N 3.035 123.067 119.800 0.387 0.000 2.267 624 Q HA 0.216 4.518 4.340 -0.063 0.000 0.255 624 Q C -2.188 173.982 176.000 0.284 0.000 0.923 624 Q CA -2.022 53.982 55.803 0.334 0.000 0.925 624 Q CB 0.960 29.864 28.738 0.276 0.000 1.195 624 Q HN 0.384 nan 8.270 nan 0.000 0.417 625 P HA 0.031 nan 4.420 nan 0.000 0.271 625 P C -0.491 176.257 177.300 -0.920 0.000 1.216 625 P CA -0.203 62.351 63.100 -0.910 0.000 0.776 625 P CB 0.312 31.318 31.700 -1.156 0.000 0.881 626 F N 0.159 119.239 119.950 -1.451 0.000 3.090 626 F HA -0.228 4.262 4.527 -0.062 0.000 0.282 626 F C 1.250 176.254 175.800 -1.327 0.000 0.923 626 F CA 0.583 57.396 58.000 -1.979 0.000 0.977 626 F CB -2.888 35.405 39.000 -1.179 0.000 0.954 626 F HN 0.300 nan 8.300 nan 0.000 0.695 627 F N -1.333 118.229 119.950 -0.647 0.000 2.408 627 F HA -0.021 4.466 4.527 -0.066 0.000 0.300 627 F C 1.771 177.580 175.800 0.015 0.000 1.090 627 F CA 0.680 58.607 58.000 -0.121 0.000 1.427 627 F CB -1.237 37.837 39.000 0.124 0.000 1.070 627 F HN 0.222 nan 8.300 nan 0.000 0.549 628 W N 1.035 122.141 121.300 -0.323 0.000 3.256 628 W HA 0.490 5.111 4.660 -0.065 0.000 0.269 628 W C -0.417 176.064 176.519 -0.063 0.000 1.310 628 W CA -0.664 56.574 57.345 -0.178 0.000 1.673 628 W CB -0.674 28.575 29.460 -0.352 0.000 1.115 628 W HN -0.135 nan 8.180 nan 0.000 0.686 629 L N 1.215 122.247 121.223 -0.320 0.000 2.303 629 L HA 0.462 4.764 4.340 -0.063 0.000 0.266 629 L C 0.285 177.075 176.870 -0.135 0.000 1.011 629 L CA -1.220 53.492 54.840 -0.213 0.000 0.818 629 L CB 1.752 43.585 42.059 -0.377 0.000 1.326 629 L HN -0.138 nan 8.230 nan 0.000 0.435 630 E N 0.369 120.512 120.200 -0.094 0.000 2.319 630 E HA 0.141 4.453 4.350 -0.063 0.000 0.268 630 E C 0.018 176.552 176.600 -0.109 0.000 1.050 630 E CA -0.650 55.709 56.400 -0.068 0.000 0.878 630 E CB 0.802 30.479 29.700 -0.039 0.000 1.066 630 E HN 0.417 nan 8.360 nan 0.000 0.406 631 N N 1.854 120.509 118.700 -0.074 0.000 2.132 631 N HA -0.236 4.466 4.740 -0.063 0.000 0.191 631 N C 1.502 176.944 175.510 -0.113 0.000 1.015 631 N CA 1.553 54.553 53.050 -0.084 0.000 0.864 631 N CB -0.209 38.262 38.487 -0.027 0.000 1.006 631 N HN 0.507 nan 8.380 nan 0.000 0.430 632 K N 0.071 120.418 120.400 -0.089 0.000 2.283 632 K HA -0.043 4.239 4.320 -0.063 0.000 0.202 632 K C 0.467 176.996 176.600 -0.118 0.000 1.048 632 K CA 1.317 57.550 56.287 -0.090 0.000 0.948 632 K CB 0.093 32.556 32.500 -0.062 0.000 0.742 632 K HN 0.035 nan 8.250 nan 0.000 0.458 633 D N 1.020 121.334 120.400 -0.143 0.000 2.333 633 D HA -0.025 4.577 4.640 -0.063 0.000 0.208 633 D C 1.955 178.106 176.300 -0.249 0.000 0.984 633 D CA 0.414 54.316 54.000 -0.163 0.000 0.873 633 D CB 0.213 40.924 40.800 -0.150 0.000 0.935 633 D HN 0.051 nan 8.370 nan 0.000 0.521 634 V N 1.393 121.115 119.914 -0.320 0.000 2.261 634 V HA -0.236 3.846 4.120 -0.063 0.000 0.246 634 V C 2.468 178.336 176.094 -0.376 0.000 1.047 634 V CA 1.084 63.088 62.300 -0.494 0.000 1.015 634 V CB -0.331 31.185 31.823 -0.512 0.000 0.642 634 V HN 0.111 nan 8.190 nan 0.000 0.446 635 I N 1.284 121.698 120.570 -0.259 0.000 2.194 635 I HA -0.191 3.941 4.170 -0.063 0.000 0.246 635 I C 2.336 178.367 176.117 -0.144 0.000 1.093 635 I CA 1.886 63.069 61.300 -0.196 0.000 1.355 635 I CB -1.103 36.788 38.000 -0.181 0.000 1.046 635 I HN 0.260 nan 8.210 nan 0.000 0.413 636 G N -0.490 108.225 108.800 -0.142 0.000 2.476 636 G HA2 -0.234 3.688 3.960 -0.063 0.000 0.218 636 G HA3 -0.234 3.688 3.960 -0.063 0.000 0.218 636 G C 1.737 176.580 174.900 -0.094 0.000 1.164 636 G CA 1.238 46.276 45.100 -0.103 0.000 0.768 636 G HN 0.366 nan 8.290 nan 0.000 0.560 637 V N 0.888 120.718 119.914 -0.140 0.000 2.295 637 V HA -0.129 3.953 4.120 -0.063 0.000 0.246 637 V C 2.951 179.005 176.094 -0.066 0.000 1.049 637 V CA 1.634 63.861 62.300 -0.121 0.000 1.024 637 V CB -0.433 31.249 31.823 -0.235 0.000 0.648 637 V HN 0.357 nan 8.190 nan 0.000 0.447 638 L N -0.516 120.658 121.223 -0.082 0.000 2.046 638 L HA -0.141 4.161 4.340 -0.063 0.000 0.208 638 L C 2.716 179.657 176.870 0.118 0.000 1.077 638 L CA 1.394 56.270 54.840 0.059 0.000 0.747 638 L CB -0.751 41.348 42.059 0.067 0.000 0.896 638 L HN 0.318 nan 8.230 nan 0.000 0.432 639 E N 0.386 120.620 120.200 0.057 0.000 2.160 639 E HA -0.251 4.061 4.350 -0.063 0.000 0.195 639 E C 1.958 178.534 176.600 -0.039 0.000 0.991 639 E CA 1.093 57.498 56.400 0.008 0.000 0.810 639 E CB -0.129 29.553 29.700 -0.029 0.000 0.742 639 E HN 0.391 nan 8.360 nan 0.000 0.466 640 K N -0.517 119.872 120.400 -0.018 0.000 2.444 640 K HA -0.006 4.276 4.320 -0.063 0.000 0.193 640 K C 0.739 177.343 176.600 0.006 0.000 1.024 640 K CA 0.683 56.959 56.287 -0.018 0.000 1.077 640 K CB 0.283 32.773 32.500 -0.017 0.000 0.833 640 K HN 0.220 nan 8.250 nan 0.000 0.517 641 G N 1.398 110.219 108.800 0.036 0.000 2.176 641 G HA2 -0.170 3.752 3.960 -0.063 0.000 0.232 641 G HA3 -0.170 3.752 3.960 -0.063 0.000 0.232 641 G C -0.491 174.456 174.900 0.078 0.000 0.986 641 G CA 0.014 45.152 45.100 0.064 0.000 0.643 641 G HN 0.370 nan 8.290 nan 0.000 0.522 642 D N 0.537 120.979 120.400 0.070 0.000 2.339 642 D HA 0.649 5.250 4.640 -0.063 0.000 0.245 642 D C 0.916 177.280 176.300 0.107 0.000 1.115 642 D CA 0.203 54.255 54.000 0.088 0.000 0.917 642 D CB 0.810 41.663 40.800 0.089 0.000 1.192 642 D HN 0.211 nan 8.370 nan 0.000 0.428 643 R N 0.517 121.080 120.500 0.104 0.000 2.855 643 R HA 0.434 4.736 4.340 -0.063 0.000 0.266 643 R C -0.453 175.810 176.300 -0.062 0.000 1.034 643 R CA -0.974 55.120 56.100 -0.010 0.000 0.944 643 R CB 0.693 30.985 30.300 -0.014 0.000 1.219 643 R HN 0.322 nan 8.270 nan 0.000 0.474 644 L N 4.003 124.920 121.223 -0.510 0.000 2.540 644 L HA 0.098 4.399 4.340 -0.063 0.000 0.276 644 L C -1.586 175.296 176.870 0.020 0.000 1.212 644 L CA -0.929 53.541 54.840 -0.616 0.000 0.893 644 L CB 0.037 41.221 42.059 -1.459 0.000 1.138 644 L HN 0.221 nan 8.230 nan 0.000 0.491 645 P HA 0.056 nan 4.420 nan 0.000 0.276 645 P C -0.962 176.405 177.300 0.113 0.000 1.244 645 P CA -0.695 62.472 63.100 0.113 0.000 0.801 645 P CB 0.781 32.479 31.700 -0.004 0.000 1.006 646 K N 2.860 122.947 120.400 -0.522 0.000 2.447 646 K HA 0.139 4.421 4.320 -0.063 0.000 0.281 646 K C -2.001 174.481 176.600 -0.195 0.000 1.031 646 K CA -1.217 54.660 56.287 -0.683 0.000 1.019 646 K CB -0.532 31.336 32.500 -1.053 0.000 0.918 646 K HN 0.303 nan 8.250 nan 0.000 0.476 647 P HA -0.024 nan 4.420 nan 0.000 0.269 647 P C -0.178 177.037 177.300 -0.141 0.000 1.209 647 P CA -0.112 62.862 63.100 -0.210 0.000 0.776 647 P CB 0.697 32.165 31.700 -0.387 0.000 0.876 648 D N 1.378 121.721 120.400 -0.095 0.000 2.133 648 D HA -0.188 4.414 4.640 -0.063 0.000 0.192 648 D C 1.300 177.571 176.300 -0.048 0.000 1.001 648 D CA 1.725 55.690 54.000 -0.059 0.000 0.844 648 D CB -0.232 40.551 40.800 -0.027 0.000 0.944 648 D HN 0.176 nan 8.370 nan 0.000 0.447 649 L N -0.173 121.028 121.223 -0.037 0.000 2.558 649 L HA 0.172 4.474 4.340 -0.063 0.000 0.225 649 L C 0.549 177.382 176.870 -0.061 0.000 1.128 649 L CA 0.049 54.874 54.840 -0.024 0.000 0.868 649 L CB -0.077 42.005 42.059 0.038 0.000 1.006 649 L HN 0.187 nan 8.230 nan 0.000 0.454 650 C N 2.148 121.398 119.300 -0.083 0.000 2.627 650 C HA 0.233 4.655 4.460 -0.063 0.000 0.404 650 C C -1.799 173.172 174.990 -0.032 0.000 1.340 650 C CA -1.649 57.330 59.018 -0.065 0.000 1.758 650 C CB -0.219 27.491 27.740 -0.050 0.000 2.501 650 C HN 0.122 nan 8.230 nan 0.000 0.588 651 P HA 0.127 nan 4.420 nan 0.000 0.265 651 P C -1.971 175.346 177.300 0.029 0.000 1.193 651 P CA -0.654 62.442 63.100 -0.007 0.000 0.765 651 P CB 0.223 31.914 31.700 -0.014 0.000 0.823 652 P HA -0.179 nan 4.420 nan 0.000 0.216 652 P C 1.377 178.727 177.300 0.084 0.000 1.153 652 P CA 1.185 64.329 63.100 0.073 0.000 0.858 652 P CB -0.095 31.631 31.700 0.043 0.000 0.789 653 V N -0.862 119.075 119.914 0.039 0.000 2.427 653 V HA -0.190 3.891 4.120 -0.063 0.000 0.248 653 V C 2.331 178.430 176.094 0.008 0.000 1.051 653 V CA 1.356 63.667 62.300 0.019 0.000 1.048 653 V CB -1.096 30.731 31.823 0.007 0.000 0.666 653 V HN 0.066 nan 8.190 nan 0.000 0.456 654 L N -0.722 120.512 121.223 0.017 0.000 2.093 654 L HA -0.151 4.151 4.340 -0.063 0.000 0.208 654 L C 2.244 179.114 176.870 0.000 0.000 1.085 654 L CA 1.983 56.822 54.840 -0.002 0.000 0.755 654 L CB -0.938 41.121 42.059 0.000 0.000 0.904 654 L HN 0.439 nan 8.230 nan 0.000 0.435 655 Y N 0.160 120.420 120.300 -0.067 0.000 2.181 655 Y HA -0.248 4.262 4.550 -0.066 0.000 0.288 655 Y C 2.464 178.306 175.900 -0.097 0.000 1.146 655 Y CA 2.141 60.204 58.100 -0.061 0.000 1.164 655 Y CB -0.795 37.670 38.460 0.009 0.000 0.982 655 Y HN 0.207 nan 8.280 nan 0.000 0.515 656 T N 1.305 115.799 114.554 -0.100 0.000 2.635 656 T HA -0.246 4.066 4.350 -0.063 0.000 0.267 656 T C 2.097 176.649 174.700 -0.246 0.000 1.040 656 T CA 2.015 64.009 62.100 -0.175 0.000 1.156 656 T CB -0.655 68.177 68.868 -0.059 0.000 0.863 656 T HN 0.313 nan 8.240 nan 0.000 0.430 657 L N 0.182 121.286 121.223 -0.198 0.000 2.012 657 L HA -0.152 4.149 4.340 -0.063 0.000 0.210 657 L C 2.764 179.394 176.870 -0.399 0.000 1.073 657 L CA 1.456 56.163 54.840 -0.221 0.000 0.748 657 L CB -0.622 41.357 42.059 -0.134 0.000 0.891 657 L HN 0.334 nan 8.230 nan 0.000 0.431 658 M N -0.347 118.925 119.600 -0.546 0.000 2.073 658 M HA -0.236 4.206 4.480 -0.063 0.000 0.258 658 M C 2.483 177.986 176.300 -1.329 0.000 1.070 658 M CA 2.637 57.306 55.300 -1.052 0.000 1.103 658 M CB -0.996 30.974 32.600 -1.050 0.000 1.321 658 M HN 0.479 nan 8.290 nan 0.000 0.405 659 T N -1.409 112.604 114.554 -0.901 0.000 2.833 659 T HA -0.141 4.171 4.350 -0.063 0.000 0.269 659 T C 1.760 176.275 174.700 -0.308 0.000 1.054 659 T CA 1.258 63.069 62.100 -0.482 0.000 1.135 659 T CB -0.433 68.215 68.868 -0.366 0.000 0.869 659 T HN 0.385 nan 8.240 nan 0.000 0.466 660 R N 0.020 120.333 120.500 -0.312 0.000 2.092 660 R HA 0.076 4.378 4.340 -0.063 0.000 0.231 660 R C 2.720 178.905 176.300 -0.191 0.000 1.119 660 R CA 1.464 57.452 56.100 -0.188 0.000 0.970 660 R CB -0.807 29.403 30.300 -0.149 0.000 0.864 660 R HN 0.439 nan 8.270 nan 0.000 0.440 661 C N -0.795 118.293 119.300 -0.354 0.000 2.432 661 C HA -0.047 4.375 4.460 -0.063 0.000 0.282 661 C C 1.122 175.963 174.990 -0.250 0.000 1.388 661 C CA -0.071 58.754 59.018 -0.321 0.000 1.777 661 C CB -0.685 26.767 27.740 -0.480 0.000 1.882 661 C HN 0.595 nan 8.230 nan 0.000 0.520 662 W N 1.109 122.177 121.300 -0.386 0.000 3.305 662 W HA 0.290 4.911 4.660 -0.065 0.000 0.392 662 W C 0.512 176.940 176.519 -0.153 0.000 1.121 662 W CA -0.921 55.978 57.345 -0.743 0.000 1.909 662 W CB -1.104 27.746 29.460 -1.017 0.000 1.065 662 W HN 0.331 nan 8.180 nan 0.000 0.714 663 D N 0.157 120.675 120.400 0.197 0.000 2.455 663 D HA -0.158 4.444 4.640 -0.063 0.000 0.241 663 D C 0.952 177.505 176.300 0.423 0.000 1.138 663 D CA 0.346 54.500 54.000 0.257 0.000 0.877 663 D CB 1.105 41.996 40.800 0.152 0.000 1.187 663 D HN 0.128 nan 8.370 nan 0.000 0.451 664 Y N 2.844 123.323 120.300 0.298 0.000 2.207 664 Y HA -0.232 4.281 4.550 -0.062 0.000 0.287 664 Y C 0.897 176.888 175.900 0.151 0.000 1.156 664 Y CA 1.331 59.576 58.100 0.241 0.000 1.182 664 Y CB 0.150 38.696 38.460 0.143 0.000 0.979 664 Y HN 0.354 nan 8.280 nan 0.000 0.521 665 D N 0.019 120.590 120.400 0.285 0.000 2.339 665 D HA 0.099 4.701 4.640 -0.063 0.000 0.241 665 D C -1.992 174.370 176.300 0.104 0.000 1.183 665 D CA -2.480 51.627 54.000 0.179 0.000 0.859 665 D CB 1.416 42.315 40.800 0.165 0.000 1.067 665 D HN 0.051 nan 8.370 nan 0.000 0.484 666 P HA -0.109 nan 4.420 nan 0.000 0.217 666 P C 1.161 178.484 177.300 0.038 0.000 1.148 666 P CA 0.888 64.011 63.100 0.039 0.000 0.828 666 P CB 0.299 32.001 31.700 0.004 0.000 0.783 667 S N -0.788 114.935 115.700 0.037 0.000 2.442 667 S HA -0.113 4.319 4.470 -0.063 0.000 0.236 667 S C 1.212 175.828 174.600 0.027 0.000 1.007 667 S CA 1.182 59.398 58.200 0.027 0.000 0.965 667 S CB -0.727 62.489 63.200 0.028 0.000 0.773 667 S HN 0.256 nan 8.310 nan 0.000 0.504 668 D N 0.747 121.172 120.400 0.042 0.000 2.350 668 D HA 0.094 4.696 4.640 -0.063 0.000 0.213 668 D C 0.557 176.867 176.300 0.017 0.000 1.031 668 D CA 0.180 54.200 54.000 0.034 0.000 0.861 668 D CB 0.190 41.022 40.800 0.054 0.000 0.926 668 D HN 0.343 nan 8.370 nan 0.000 0.520 669 R N 1.745 122.255 120.500 0.017 0.000 2.539 669 R HA 0.293 4.595 4.340 -0.063 0.000 0.275 669 R C -2.141 174.125 176.300 -0.056 0.000 1.077 669 R CA -1.263 54.826 56.100 -0.018 0.000 1.097 669 R CB 0.124 30.426 30.300 0.003 0.000 1.018 669 R HN -0.026 nan 8.270 nan 0.000 0.483 670 P HA 0.084 nan 4.420 nan 0.000 0.272 670 P C -0.703 176.513 177.300 -0.140 0.000 1.230 670 P CA -0.275 62.772 63.100 -0.090 0.000 0.788 670 P CB 0.602 32.252 31.700 -0.083 0.000 0.949 671 R N 0.559 121.002 120.500 -0.095 0.000 2.594 671 R HA 0.163 4.465 4.340 -0.063 0.000 0.272 671 R C 1.147 177.388 176.300 -0.099 0.000 1.074 671 R CA -0.241 55.801 56.100 -0.096 0.000 1.105 671 R CB -0.168 30.126 30.300 -0.010 0.000 1.008 671 R HN 0.370 nan 8.270 nan 0.000 0.472 672 F N 0.884 120.815 119.950 -0.031 0.000 2.154 672 F HA -0.264 4.235 4.527 -0.047 0.000 0.301 672 F C 2.380 178.145 175.800 -0.058 0.000 1.087 672 F CA 1.684 59.636 58.000 -0.080 0.000 1.274 672 F CB -0.561 38.363 39.000 -0.127 0.000 1.009 672 F HN 0.591 nan 8.300 nan 0.000 0.485 673 T N -0.836 113.814 114.554 0.160 0.000 2.720 673 T HA -0.211 4.101 4.350 -0.063 0.000 0.268 673 T C 1.731 176.469 174.700 0.064 0.000 1.037 673 T CA 1.800 63.956 62.100 0.094 0.000 1.144 673 T CB -0.241 68.669 68.868 0.071 0.000 0.864 673 T HN 0.182 nan 8.240 nan 0.000 0.444 674 E N 0.411 120.638 120.200 0.044 0.000 2.122 674 E HA 0.115 4.427 4.350 -0.063 0.000 0.190 674 E C 1.905 178.523 176.600 0.029 0.000 0.977 674 E CA 0.063 56.479 56.400 0.027 0.000 0.820 674 E CB -0.370 29.336 29.700 0.010 0.000 0.770 674 E HN 0.150 nan 8.360 nan 0.000 0.462 675 L N 0.268 121.511 121.223 0.032 0.000 2.127 675 L HA -0.165 4.137 4.340 -0.063 0.000 0.211 675 L C 1.928 178.843 176.870 0.074 0.000 1.089 675 L CA 1.272 56.142 54.840 0.051 0.000 0.757 675 L CB -0.398 41.700 42.059 0.065 0.000 0.899 675 L HN 0.035 nan 8.230 nan 0.000 0.434 676 V N -1.346 118.610 119.914 0.070 0.000 2.287 676 V HA -0.394 3.688 4.120 -0.063 0.000 0.248 676 V C 2.592 178.716 176.094 0.049 0.000 1.053 676 V CA 1.980 64.314 62.300 0.057 0.000 1.027 676 V CB -0.793 31.059 31.823 0.049 0.000 0.646 676 V HN 0.619 nan 8.190 nan 0.000 0.447 677 C N -0.446 118.880 119.300 0.043 0.000 2.432 677 C HA -0.134 4.288 4.460 -0.063 0.000 0.277 677 C C 3.098 178.111 174.990 0.039 0.000 1.249 677 C CA 1.320 60.360 59.018 0.037 0.000 1.725 677 C CB -1.166 26.592 27.740 0.030 0.000 2.028 677 C HN 0.606 nan 8.230 nan 0.000 0.477 678 S N 1.184 116.906 115.700 0.037 0.000 2.356 678 S HA -0.096 4.335 4.470 -0.063 0.000 0.223 678 S C 1.767 176.396 174.600 0.048 0.000 1.032 678 S CA 1.302 59.522 58.200 0.032 0.000 1.005 678 S CB -0.430 62.781 63.200 0.019 0.000 0.867 678 S HN 0.551 nan 8.310 nan 0.000 0.449 679 L N 1.247 122.510 121.223 0.068 0.000 2.093 679 L HA -0.091 4.211 4.340 -0.063 0.000 0.208 679 L C 2.532 179.462 176.870 0.100 0.000 1.085 679 L CA 0.940 55.834 54.840 0.090 0.000 0.755 679 L CB -0.625 41.507 42.059 0.121 0.000 0.904 679 L HN 0.280 nan 8.230 nan 0.000 0.435 680 S N -0.430 115.316 115.700 0.078 0.000 2.382 680 S HA -0.230 4.202 4.470 -0.063 0.000 0.228 680 S C 1.556 176.227 174.600 0.119 0.000 1.027 680 S CA 1.577 59.828 58.200 0.086 0.000 0.991 680 S CB -0.308 62.919 63.200 0.046 0.000 0.823 680 S HN 0.471 nan 8.310 nan 0.000 0.469 681 D N 1.439 121.887 120.400 0.080 0.000 2.097 681 D HA -0.100 4.502 4.640 -0.063 0.000 0.195 681 D C 1.843 178.180 176.300 0.063 0.000 0.989 681 D CA 1.099 55.137 54.000 0.063 0.000 0.827 681 D CB -0.349 40.475 40.800 0.040 0.000 0.966 681 D HN 0.184 nan 8.370 nan 0.000 0.456 682 V N 0.080 120.032 119.914 0.064 0.000 2.332 682 V HA -0.271 3.811 4.120 -0.063 0.000 0.248 682 V C 2.227 178.355 176.094 0.057 0.000 1.055 682 V CA 1.986 64.315 62.300 0.048 0.000 1.038 682 V CB -0.918 30.931 31.823 0.044 0.000 0.651 682 V HN 0.315 nan 8.190 nan 0.000 0.450 683 Y N 0.905 121.200 120.300 -0.008 0.000 2.128 683 Y HA -0.259 4.258 4.550 -0.054 0.000 0.284 683 Y C 2.762 178.654 175.900 -0.014 0.000 1.154 683 Y CA 1.985 60.075 58.100 -0.015 0.000 1.149 683 Y CB -0.139 38.315 38.460 -0.011 0.000 0.976 683 Y HN 0.227 nan 8.280 nan 0.000 0.505 684 Q N -0.295 119.573 119.800 0.113 0.000 2.119 684 Q HA -0.172 4.130 4.340 -0.063 0.000 0.201 684 Q C 2.377 178.348 176.000 -0.048 0.000 0.972 684 Q CA 1.730 57.553 55.803 0.033 0.000 0.847 684 Q CB -0.377 28.415 28.738 0.090 0.000 0.903 684 Q HN 0.623 nan 8.270 nan 0.000 0.433 685 M N 0.533 120.113 119.600 -0.032 0.000 2.080 685 M HA -0.172 4.270 4.480 -0.063 0.000 0.260 685 M C 1.876 178.125 176.300 -0.085 0.000 1.068 685 M CA 1.308 56.582 55.300 -0.044 0.000 1.109 685 M CB -0.262 32.324 32.600 -0.023 0.000 1.342 685 M HN 0.059 nan 8.290 nan 0.000 0.405 686 E N 0.428 120.551 120.200 -0.129 0.000 2.106 686 E HA -0.168 4.144 4.350 -0.063 0.000 0.192 686 E C 1.857 178.319 176.600 -0.230 0.000 0.984 686 E CA 1.117 57.412 56.400 -0.174 0.000 0.806 686 E CB -0.346 29.234 29.700 -0.200 0.000 0.750 686 E HN 0.469 nan 8.360 nan 0.000 0.458 687 K N 0.723 120.925 120.400 -0.330 0.000 2.097 687 K HA -0.152 4.130 4.320 -0.063 0.000 0.205 687 K C 1.536 178.050 176.600 -0.143 0.000 1.050 687 K CA 1.352 57.464 56.287 -0.292 0.000 0.938 687 K CB 0.111 32.400 32.500 -0.352 0.000 0.718 687 K HN -0.086 nan 8.250 nan 0.000 0.442 688 D N 0.889 121.227 120.400 -0.104 0.000 2.104 688 D HA -0.167 4.435 4.640 -0.063 0.000 0.194 688 D C 1.859 178.125 176.300 -0.056 0.000 0.994 688 D CA 1.319 55.283 54.000 -0.060 0.000 0.830 688 D CB -0.134 40.641 40.800 -0.041 0.000 0.959 688 D HN 0.311 nan 8.370 nan 0.000 0.452 689 I N 0.826 121.357 120.570 -0.065 0.000 2.394 689 I HA -0.092 4.040 4.170 -0.063 0.000 0.251 689 I C 1.531 177.616 176.117 -0.054 0.000 1.136 689 I CA 0.125 61.393 61.300 -0.053 0.000 1.425 689 I CB -0.390 37.580 38.000 -0.051 0.000 1.079 689 I HN -0.110 nan 8.210 nan 0.000 0.425 690 A N 0.000 122.776 122.820 -0.073 0.000 2.254 690 A HA 0.000 4.282 4.320 -0.063 0.000 0.244 690 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 690 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 690 A HN 0.000 nan 8.150 nan 0.000 0.486