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 2f57_1_A DATA FIRST_RESID -6 DATA SEQUENCE NLYFQSMXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XSRVSHEQFR AALQLVVSPG DATA SEQUENCE DPREYLANFI KIGEGSTGIV CIATEKHTGK QVAVKKMDLR KQQRRELLFN DATA SEQUENCE EVVIMRDYHH DNVVDMYSSY LVGDELWVVM EFLEGGALTD IVTHTRMNEE DATA SEQUENCE QIATVCLSVL RALSYLHNQG VIHRDIKSDS ILLTSDGRIK LSDFGFCAQV DATA SEQUENCE SKEVPKRKXL VGTPYWMAPE VISRLPYGTE VDIWSLGIMV IEMIDGEPPY DATA SEQUENCE FNEPPLQAMR RIRDSLPPRV KDLHKVSSVL RGFLDLMLVR EPSQRATAQE DATA SEQUENCE LLGHPFLKLA GPPSCIVPLM RQ 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.481 175.510 -0.048 0.000 1.280 -6 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 -6 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 -5 L N 1.042 122.200 121.223 -0.107 0.000 2.289 -5 L HA 0.417 4.760 4.340 0.004 0.000 0.285 -5 L C -0.242 176.367 176.870 -0.435 0.000 1.049 -5 L CA -0.851 53.801 54.840 -0.313 0.000 0.804 -5 L CB 1.016 42.785 42.059 -0.483 0.000 1.195 -5 L HN 0.180 nan 8.230 nan 0.000 0.428 -4 Y N 3.556 123.570 120.300 -0.476 0.000 2.383 -4 Y HA 0.380 4.932 4.550 0.004 0.000 0.344 -4 Y C -0.758 174.854 175.900 -0.480 0.000 0.986 -4 Y CA -0.495 57.392 58.100 -0.354 0.000 1.175 -4 Y CB 0.501 38.858 38.460 -0.172 0.000 1.152 -4 Y HN 0.292 nan 8.280 nan 0.000 0.511 -3 F N 4.449 124.082 119.950 -0.528 0.000 2.410 -3 F HA 0.352 4.882 4.527 0.004 0.000 0.349 -3 F C 0.255 175.597 175.800 -0.762 0.000 1.117 -3 F CA -0.681 57.046 58.000 -0.456 0.000 1.104 -3 F CB 1.049 39.894 39.000 -0.259 0.000 1.122 -3 F HN 0.441 nan 8.300 nan 0.000 0.483 -2 Q N 1.314 120.919 119.800 -0.325 0.000 2.354 -2 Q HA 0.314 4.657 4.340 0.004 0.000 0.244 -2 Q C 0.247 176.165 176.000 -0.137 0.000 0.969 -2 Q CA -0.642 55.010 55.803 -0.253 0.000 0.885 -2 Q CB 1.094 29.827 28.738 -0.008 0.000 1.241 -2 Q HN 0.797 nan 8.270 nan 0.000 0.461 -1 S N 1.314 116.973 115.700 -0.068 0.000 2.589 -1 S HA 0.152 4.624 4.470 0.004 0.000 0.265 -1 S C 0.280 174.849 174.600 -0.053 0.000 1.342 -1 S CA -0.684 57.487 58.200 -0.049 0.000 1.005 -1 S CB 0.605 63.801 63.200 -0.006 0.000 0.909 -1 S HN 0.660 nan 8.310 nan 0.000 0.555 426 R N 3.218 123.704 120.500 -0.024 0.000 2.189 426 R HA 0.387 4.729 4.340 0.004 0.000 0.203 426 R C 0.893 177.202 176.300 0.016 0.000 1.012 426 R CA 1.056 57.160 56.100 0.007 0.000 1.015 426 R CB -0.500 29.820 30.300 0.034 0.000 0.938 426 R HN 0.643 nan 8.270 nan 0.000 0.472 427 V N 0.721 120.640 119.914 0.008 0.000 3.287 427 V HA 0.205 4.327 4.120 0.004 0.000 0.306 427 V C 0.363 176.491 176.094 0.056 0.000 1.103 427 V CA -0.567 61.750 62.300 0.030 0.000 1.159 427 V CB 0.625 32.462 31.823 0.024 0.000 1.036 427 V HN 0.423 nan 8.190 nan 0.000 0.487 428 S N 1.472 117.214 115.700 0.071 0.000 2.569 428 S HA -0.027 4.445 4.470 0.004 0.000 0.274 428 S C 1.118 175.812 174.600 0.156 0.000 1.353 428 S CA 0.619 58.880 58.200 0.103 0.000 1.023 428 S CB -0.062 63.191 63.200 0.088 0.000 0.876 428 S HN 1.122 nan 8.310 nan 0.000 0.540 429 H N 1.485 120.622 119.070 0.111 0.000 2.387 429 H HA -0.138 4.421 4.556 0.004 0.000 0.299 429 H C 1.432 176.857 175.328 0.162 0.000 1.099 429 H CA 2.387 58.540 56.048 0.176 0.000 1.315 429 H CB -0.106 29.739 29.762 0.137 0.000 1.380 429 H HN 0.822 nan 8.280 nan 0.000 0.513 430 E N 0.256 120.498 120.200 0.069 0.000 2.110 430 E HA -0.133 4.219 4.350 0.004 0.000 0.193 430 E C 2.406 178.983 176.600 -0.039 0.000 0.988 430 E CA 0.920 57.314 56.400 -0.010 0.000 0.804 430 E CB 0.010 29.741 29.700 0.053 0.000 0.745 430 E HN 0.441 nan 8.360 nan 0.000 0.458 431 Q N -0.937 118.872 119.800 0.014 0.000 2.331 431 Q HA 0.004 4.346 4.340 0.004 0.000 0.203 431 Q C 1.844 177.869 176.000 0.041 0.000 0.944 431 Q CA 0.356 56.166 55.803 0.013 0.000 0.892 431 Q CB -0.131 28.621 28.738 0.024 0.000 0.983 431 Q HN 0.312 nan 8.270 nan 0.000 0.482 432 F N 1.862 121.750 119.950 -0.104 0.000 2.102 432 F HA -0.132 4.397 4.527 0.004 0.000 0.298 432 F C 2.317 178.054 175.800 -0.104 0.000 1.105 432 F CA 1.447 59.385 58.000 -0.104 0.000 1.239 432 F CB -0.214 38.734 39.000 -0.087 0.000 0.991 432 F HN -0.047 nan 8.300 nan 0.000 0.474 433 R N 0.288 120.554 120.500 -0.391 0.000 2.081 433 R HA -0.124 4.218 4.340 0.004 0.000 0.235 433 R C 2.334 178.496 176.300 -0.231 0.000 1.131 433 R CA 1.294 57.128 56.100 -0.443 0.000 0.960 433 R CB -0.642 29.430 30.300 -0.380 0.000 0.856 433 R HN 0.378 nan 8.270 nan 0.000 0.436 434 A N 0.647 123.386 122.820 -0.134 0.000 1.933 434 A HA -0.094 4.228 4.320 0.004 0.000 0.218 434 A C 2.311 179.871 177.584 -0.040 0.000 1.175 434 A CA 1.583 53.578 52.037 -0.070 0.000 0.628 434 A CB -0.617 18.356 19.000 -0.045 0.000 0.814 434 A HN 0.527 nan 8.150 nan 0.000 0.444 435 A N -0.204 122.593 122.820 -0.039 0.000 1.877 435 A HA -0.074 4.248 4.320 0.004 0.000 0.216 435 A C 2.168 179.879 177.584 0.212 0.000 1.186 435 A CA 1.553 53.604 52.037 0.023 0.000 0.620 435 A CB -0.610 18.325 19.000 -0.108 0.000 0.822 435 A HN 0.469 nan 8.150 nan 0.000 0.443 436 L N -1.124 120.144 121.223 0.076 0.000 2.093 436 L HA -0.212 4.130 4.340 0.004 0.000 0.208 436 L C 2.852 179.714 176.870 -0.013 0.000 1.085 436 L CA 1.593 56.461 54.840 0.047 0.000 0.755 436 L CB -0.398 41.559 42.059 -0.170 0.000 0.904 436 L HN 0.559 nan 8.230 nan 0.000 0.435 437 Q N 0.176 119.952 119.800 -0.041 0.000 2.170 437 Q HA -0.200 4.143 4.340 0.004 0.000 0.203 437 Q C 2.250 178.236 176.000 -0.023 0.000 0.976 437 Q CA 1.260 57.038 55.803 -0.042 0.000 0.858 437 Q CB 0.001 28.711 28.738 -0.047 0.000 0.907 437 Q HN 0.527 nan 8.270 nan 0.000 0.433 438 L N -0.296 120.933 121.223 0.011 0.000 2.275 438 L HA -0.096 4.246 4.340 0.004 0.000 0.215 438 L C 1.990 178.853 176.870 -0.011 0.000 1.119 438 L CA 0.651 55.499 54.840 0.014 0.000 0.790 438 L CB -0.040 42.050 42.059 0.051 0.000 0.919 438 L HN 0.262 nan 8.230 nan 0.000 0.443 439 V N -3.899 115.993 119.914 -0.036 0.000 3.605 439 V HA 0.212 4.335 4.120 0.004 0.000 0.284 439 V C 0.836 176.847 176.094 -0.139 0.000 1.386 439 V CA -0.266 61.963 62.300 -0.118 0.000 1.053 439 V CB -0.119 31.547 31.823 -0.262 0.000 0.857 439 V HN 0.057 nan 8.190 nan 0.000 0.436 440 V N -1.717 118.126 119.914 -0.119 0.000 3.109 440 V HA 0.671 4.794 4.120 0.004 0.000 0.317 440 V C 0.420 176.412 176.094 -0.170 0.000 1.074 440 V CA -0.380 61.828 62.300 -0.153 0.000 1.033 440 V CB 1.194 32.940 31.823 -0.129 0.000 1.111 440 V HN 0.223 nan 8.190 nan 0.000 0.458 441 S N 3.384 118.908 115.700 -0.292 0.000 2.564 441 S HA 0.365 4.837 4.470 0.004 0.000 0.278 441 S C -2.076 172.456 174.600 -0.114 0.000 1.333 441 S CA -0.361 57.677 58.200 -0.269 0.000 1.048 441 S CB 0.349 63.251 63.200 -0.497 0.000 0.900 441 S HN 0.916 nan 8.310 nan 0.000 0.505 442 P HA 0.425 nan 4.420 nan 0.000 0.272 442 P C 0.531 177.920 177.300 0.148 0.000 1.240 442 P CA 0.161 63.287 63.100 0.045 0.000 0.791 442 P CB 0.230 31.942 31.700 0.019 0.000 0.978 443 G N 0.567 109.428 108.800 0.100 0.000 2.627 443 G HA2 -0.094 3.868 3.960 0.004 0.000 0.214 443 G HA3 -0.094 3.868 3.960 0.004 0.000 0.214 443 G C -1.526 173.376 174.900 0.003 0.000 1.331 443 G CA -0.255 44.881 45.100 0.060 0.000 0.891 443 G HN 0.731 nan 8.290 nan 0.000 0.539 444 D N 0.508 120.825 120.400 -0.140 0.000 2.505 444 D HA 0.549 5.191 4.640 0.004 0.000 0.250 444 D C -0.903 175.145 176.300 -0.421 0.000 1.164 444 D CA -1.727 52.093 54.000 -0.300 0.000 0.870 444 D CB 1.908 42.572 40.800 -0.226 0.000 1.160 444 D HN 0.093 nan 8.370 nan 0.000 0.549 445 P HA -0.028 nan 4.420 nan 0.000 0.226 445 P C 0.979 178.177 177.300 -0.169 0.000 1.153 445 P CA 0.329 63.056 63.100 -0.621 0.000 0.777 445 P CB 0.433 31.682 31.700 -0.751 0.000 0.794 446 R N 0.257 120.663 120.500 -0.157 0.000 2.285 446 R HA -0.094 4.248 4.340 0.004 0.000 0.213 446 R C 2.274 178.574 176.300 -0.001 0.000 1.068 446 R CA 0.764 56.869 56.100 0.008 0.000 1.004 446 R CB -0.451 29.798 30.300 -0.084 0.000 0.873 446 R HN 0.353 nan 8.270 nan 0.000 0.467 447 E N -0.202 119.958 120.200 -0.066 0.000 2.106 447 E HA -0.239 4.114 4.350 0.004 0.000 0.192 447 E C 1.540 178.132 176.600 -0.013 0.000 0.984 447 E CA 1.586 57.961 56.400 -0.042 0.000 0.806 447 E CB 0.116 29.779 29.700 -0.062 0.000 0.750 447 E HN 0.584 nan 8.360 nan 0.000 0.458 448 Y N 0.028 120.320 120.300 -0.013 0.000 2.445 448 Y HA 0.449 5.001 4.550 0.004 0.000 0.247 448 Y C 0.717 176.634 175.900 0.028 0.000 1.129 448 Y CA -0.433 57.669 58.100 0.004 0.000 1.251 448 Y CB 0.481 38.940 38.460 -0.002 0.000 1.176 448 Y HN -0.094 nan 8.280 nan 0.000 0.522 449 L N 0.665 121.936 121.223 0.080 0.000 2.346 449 L HA 0.872 5.214 4.340 0.004 0.000 0.274 449 L C 0.004 176.988 176.870 0.190 0.000 1.007 449 L CA -1.038 53.860 54.840 0.097 0.000 0.818 449 L CB 2.204 44.367 42.059 0.173 0.000 1.284 449 L HN 0.384 nan 8.230 nan 0.000 0.424 450 A N 1.132 123.976 122.820 0.041 0.000 2.593 450 A HA 0.717 5.040 4.320 0.004 0.000 0.290 450 A C 0.001 177.560 177.584 -0.042 0.000 1.126 450 A CA 0.096 52.204 52.037 0.118 0.000 0.695 450 A CB 1.351 20.400 19.000 0.082 0.000 1.290 450 A HN 1.148 nan 8.150 nan 0.000 0.414 451 N N -1.233 117.518 118.700 0.085 0.000 2.771 451 N HA -0.116 4.627 4.740 0.004 0.000 0.249 451 N C -0.356 175.123 175.510 -0.051 0.000 1.069 451 N CA 1.079 54.139 53.050 0.016 0.000 0.688 451 N CB -2.502 35.958 38.487 -0.046 0.000 0.928 451 N HN 1.163 nan 8.380 nan 0.000 0.551 452 F N -0.817 119.115 119.950 -0.030 0.000 2.472 452 F HA 0.613 5.143 4.527 0.004 0.000 0.364 452 F C 1.265 177.024 175.800 -0.069 0.000 1.090 452 F CA 0.598 58.560 58.000 -0.062 0.000 1.188 452 F CB 0.888 39.852 39.000 -0.061 0.000 1.105 452 F HN 0.684 nan 8.300 nan 0.000 0.536 453 I N 1.683 122.262 120.570 0.015 0.000 2.418 453 I HA 0.731 4.903 4.170 0.004 0.000 0.287 453 I C -0.075 176.025 176.117 -0.028 0.000 1.008 453 I CA -1.337 59.958 61.300 -0.008 0.000 1.104 453 I CB 0.562 38.533 38.000 -0.047 0.000 1.264 453 I HN 0.636 nan 8.210 nan 0.000 0.438 454 K N 4.005 124.400 120.400 -0.009 0.000 2.412 454 K HA 0.640 4.962 4.320 0.004 0.000 0.281 454 K C 0.329 176.913 176.600 -0.026 0.000 1.027 454 K CA 0.722 56.996 56.287 -0.022 0.000 0.989 454 K CB 0.180 32.672 32.500 -0.014 0.000 0.935 454 K HN 1.877 nan 8.250 nan 0.000 0.475 455 I N -1.695 118.857 120.570 -0.031 0.000 4.442 455 I HA 0.500 4.673 4.170 0.004 0.000 0.331 455 I C 0.588 176.707 176.117 0.005 0.000 1.364 455 I CA -0.202 61.092 61.300 -0.011 0.000 1.207 455 I CB 0.979 38.971 38.000 -0.015 0.000 1.298 455 I HN 0.661 nan 8.210 nan 0.000 0.463 456 G N 0.628 109.426 108.800 -0.003 0.000 2.579 456 G HA2 0.655 4.618 3.960 0.004 0.000 0.292 456 G HA3 0.655 4.618 3.960 0.004 0.000 0.292 456 G C -1.853 173.046 174.900 -0.003 0.000 1.484 456 G CA 0.278 45.380 45.100 0.004 0.000 0.813 456 G HN 0.349 nan 8.290 nan 0.000 0.515 457 E N -1.256 118.946 120.200 0.003 0.000 2.390 457 E HA 0.940 5.292 4.350 0.004 0.000 0.277 457 E C 0.402 177.008 176.600 0.009 0.000 0.939 457 E CA 0.124 56.526 56.400 0.003 0.000 0.769 457 E CB 1.245 30.948 29.700 0.004 0.000 1.251 457 E HN 2.701 nan 8.360 nan 0.000 0.450 458 G N -1.066 107.741 108.800 0.011 0.000 2.819 458 G HA2 0.353 4.315 3.960 0.004 0.000 0.682 458 G HA3 0.353 4.315 3.960 0.004 0.000 0.682 458 G C 0.993 175.906 174.900 0.022 0.000 1.481 458 G CA 0.545 45.656 45.100 0.019 0.000 0.904 458 G HN 1.985 nan 8.290 nan 0.000 0.563 459 S N -0.966 114.751 115.700 0.028 0.000 2.503 459 S HA 0.523 4.995 4.470 0.004 0.000 0.217 459 S C 2.314 176.937 174.600 0.039 0.000 0.999 459 S CA 1.947 60.166 58.200 0.032 0.000 0.914 459 S CB -0.157 nan 63.200 nan 0.000 0.782 459 S HN 2.230 nan 8.310 nan 0.000 0.520 460 T N -0.454 114.127 114.554 0.045 0.000 3.054 460 T HA 0.542 4.894 4.350 0.004 0.000 0.259 460 T C 1.121 175.855 174.700 0.057 0.000 1.092 460 T CA 1.269 63.405 62.100 0.060 0.000 1.121 460 T CB -0.044 nan 68.868 nan 0.000 0.912 460 T HN 0.820 nan 8.240 nan 0.000 0.489 461 G N -0.691 108.132 108.800 0.037 0.000 2.450 461 G HA2 0.514 4.477 3.960 0.004 0.000 0.273 461 G HA3 0.514 4.477 3.960 0.004 0.000 0.273 461 G C -2.053 172.846 174.900 -0.003 0.000 1.221 461 G CA -0.235 44.878 45.100 0.021 0.000 0.900 461 G HN 0.338 nan 8.290 nan 0.000 0.483 462 I N -0.508 120.043 120.570 -0.032 0.000 2.865 462 I HA 0.714 4.886 4.170 0.004 0.000 0.302 462 I C -0.956 175.119 176.117 -0.071 0.000 1.140 462 I CA -0.902 60.369 61.300 -0.048 0.000 1.021 462 I CB 2.461 40.423 38.000 -0.063 0.000 1.233 462 I HN 0.398 nan 8.210 nan 0.000 0.427 463 V N 4.974 124.855 119.914 -0.055 0.000 2.495 463 V HA 0.553 4.675 4.120 0.004 0.000 0.298 463 V C -0.777 175.276 176.094 -0.069 0.000 1.031 463 V CA -0.492 61.773 62.300 -0.059 0.000 0.871 463 V CB 1.345 33.153 31.823 -0.025 0.000 0.988 463 V HN 0.835 nan 8.190 nan 0.000 0.432 464 C N 3.928 123.174 119.300 -0.089 0.000 2.707 464 C HA 0.740 5.202 4.460 0.004 0.000 0.313 464 C C 0.065 174.935 174.990 -0.199 0.000 1.209 464 C CA -0.704 58.259 59.018 -0.091 0.000 1.635 464 C CB 1.824 29.584 27.740 0.034 0.000 2.206 464 C HN 0.635 nan 8.230 nan 0.000 0.485 465 I N 1.757 122.153 120.570 -0.290 0.000 2.359 465 I HA 0.784 4.957 4.170 0.004 0.000 0.294 465 I C 0.537 176.382 176.117 -0.454 0.000 0.987 465 I CA -0.161 60.859 61.300 -0.466 0.000 1.225 465 I CB 0.526 38.136 38.000 -0.649 0.000 1.366 465 I HN 1.058 nan 8.210 nan 0.000 0.466 466 A N 3.296 125.791 122.820 -0.541 0.000 2.435 466 A HA 0.930 5.252 4.320 0.004 0.000 0.296 466 A C -0.171 177.178 177.584 -0.391 0.000 1.147 466 A CA -0.598 51.014 52.037 -0.707 0.000 0.775 466 A CB 1.524 19.690 19.000 -1.390 0.000 1.340 466 A HN 0.746 nan 8.150 nan 0.000 0.427 467 T N 1.177 115.545 114.554 -0.310 0.000 2.792 467 T HA 0.383 4.735 4.350 0.004 0.000 0.280 467 T C -0.338 174.293 174.700 -0.116 0.000 0.990 467 T CA -0.290 61.715 62.100 -0.158 0.000 0.960 467 T CB 1.162 69.968 68.868 -0.104 0.000 0.939 467 T HN 0.669 nan 8.240 nan 0.000 0.439 468 E N 1.971 122.126 120.200 -0.075 0.000 2.351 468 E HA 0.283 4.636 4.350 0.004 0.000 0.266 468 E C 1.298 177.878 176.600 -0.033 0.000 1.031 468 E CA -0.214 56.159 56.400 -0.044 0.000 0.911 468 E CB 0.456 30.131 29.700 -0.041 0.000 0.986 468 E HN 0.731 nan 8.360 nan 0.000 0.446 469 K N 2.749 123.138 120.400 -0.019 0.000 2.155 469 K HA -0.164 4.159 4.320 0.004 0.000 0.203 469 K C 2.092 178.684 176.600 -0.013 0.000 1.052 469 K CA 2.078 58.358 56.287 -0.011 0.000 0.948 469 K CB -1.460 nan 32.500 nan 0.000 0.728 469 K HN 0.800 nan 8.250 nan 0.000 0.448 470 H N 0.288 119.348 119.070 -0.016 0.000 2.389 470 H HA -0.029 4.529 4.556 0.004 0.000 0.299 470 H C 2.490 177.805 175.328 -0.022 0.000 1.081 470 H CA 2.591 58.629 56.048 -0.017 0.000 1.345 470 H CB -0.346 29.405 29.762 -0.019 0.000 1.393 470 H HN 0.700 nan 8.280 nan 0.000 0.520 471 T N -5.474 109.063 114.554 -0.027 0.000 2.964 471 T HA 0.404 4.757 4.350 0.004 0.000 0.249 471 T C 2.172 176.857 174.700 -0.025 0.000 1.000 471 T CA 0.989 63.071 62.100 -0.030 0.000 0.992 471 T CB 0.109 68.951 68.868 -0.043 0.000 1.087 471 T HN 1.615 nan 8.240 nan 0.000 0.489 472 G N 1.853 110.638 108.800 -0.025 0.000 2.176 472 G HA2 -0.272 3.690 3.960 0.004 0.000 0.253 472 G HA3 -0.272 3.690 3.960 0.004 0.000 0.253 472 G C -0.015 174.874 174.900 -0.019 0.000 0.979 472 G CA 0.329 45.416 45.100 -0.021 0.000 0.641 472 G HN 0.861 nan 8.290 nan 0.000 0.530 473 K N 0.917 121.304 120.400 -0.022 0.000 2.401 473 K HA 0.292 4.615 4.320 0.004 0.000 0.278 473 K C 0.543 177.143 176.600 -0.001 0.000 1.018 473 K CA -0.068 56.214 56.287 -0.009 0.000 0.981 473 K CB 0.194 32.675 32.500 -0.032 0.000 0.933 473 K HN 0.421 nan 8.250 nan 0.000 0.477 474 Q N 2.374 122.199 119.800 0.043 0.000 2.288 474 Q HA 0.265 4.608 4.340 0.004 0.000 0.254 474 Q C -0.474 175.589 176.000 0.106 0.000 0.932 474 Q CA -0.666 55.163 55.803 0.044 0.000 0.902 474 Q CB 1.556 30.380 28.738 0.143 0.000 1.203 474 Q HN 0.483 nan 8.270 nan 0.000 0.415 475 V N -1.567 118.356 119.914 0.016 0.000 3.040 475 V HA 0.943 5.065 4.120 0.004 0.000 0.312 475 V C -0.903 175.149 176.094 -0.070 0.000 1.115 475 V CA -1.174 61.194 62.300 0.112 0.000 0.998 475 V CB 1.737 33.673 31.823 0.188 0.000 1.042 475 V HN 0.782 nan 8.190 nan 0.000 0.433 476 A N 1.946 124.770 122.820 0.007 0.000 2.312 476 A HA 0.869 5.191 4.320 0.004 0.000 0.326 476 A C -0.544 177.027 177.584 -0.023 0.000 1.172 476 A CA -0.649 51.344 52.037 -0.075 0.000 0.821 476 A CB 1.361 20.384 19.000 0.038 0.000 1.166 476 A HN 1.509 nan 8.150 nan 0.000 0.493 477 V N 1.740 121.623 119.914 -0.052 0.000 2.443 477 V HA 0.386 4.509 4.120 0.004 0.000 0.293 477 V C 0.068 176.119 176.094 -0.072 0.000 1.021 477 V CA -0.868 61.429 62.300 -0.005 0.000 0.848 477 V CB 1.326 33.182 31.823 0.055 0.000 0.998 477 V HN 0.800 nan 8.190 nan 0.000 0.424 478 K N 4.912 125.290 120.400 -0.037 0.000 2.248 478 K HA 0.456 4.778 4.320 0.004 0.000 0.281 478 K C -0.374 176.158 176.600 -0.112 0.000 1.054 478 K CA -0.555 55.698 56.287 -0.056 0.000 0.903 478 K CB 0.772 33.274 32.500 0.003 0.000 1.077 478 K HN 0.787 nan 8.250 nan 0.000 0.474 479 K N 4.378 124.655 120.400 -0.205 0.000 2.367 479 K HA 0.425 4.747 4.320 0.004 0.000 0.263 479 K C -0.512 176.056 176.600 -0.053 0.000 1.000 479 K CA -0.274 55.849 56.287 -0.272 0.000 0.891 479 K CB 1.441 33.611 32.500 -0.550 0.000 1.117 479 K HN 0.516 nan 8.250 nan 0.000 0.443 480 M N 1.836 121.473 119.600 0.062 0.000 2.311 480 M HA 0.164 4.646 4.480 0.004 0.000 0.325 480 M C -0.647 175.742 176.300 0.147 0.000 1.061 480 M CA -0.910 54.449 55.300 0.098 0.000 0.957 480 M CB 1.664 34.333 32.600 0.115 0.000 1.646 480 M HN 0.396 nan 8.290 nan 0.000 0.434 481 D N 2.851 123.331 120.400 0.133 0.000 2.358 481 D HA 0.126 4.769 4.640 0.004 0.000 0.258 481 D C 0.631 177.056 176.300 0.208 0.000 1.223 481 D CA 0.194 54.287 54.000 0.154 0.000 0.886 481 D CB 0.829 41.695 40.800 0.110 0.000 1.120 481 D HN 0.643 nan 8.370 nan 0.000 0.482 482 L N 3.654 125.042 121.223 0.276 0.000 2.275 482 L HA -0.058 4.285 4.340 0.004 0.000 0.215 482 L C 2.277 179.440 176.870 0.488 0.000 1.119 482 L CA 0.634 55.729 54.840 0.425 0.000 0.790 482 L CB -0.098 42.183 42.059 0.370 0.000 0.919 482 L HN 0.355 nan 8.230 nan 0.000 0.443 483 R N 0.067 120.750 120.500 0.305 0.000 2.280 483 R HA -0.066 4.276 4.340 0.004 0.000 0.207 483 R C 1.577 177.945 176.300 0.112 0.000 1.043 483 R CA 0.609 56.793 56.100 0.140 0.000 1.006 483 R CB 0.054 30.308 30.300 -0.076 0.000 0.885 483 R HN 0.336 nan 8.270 nan 0.000 0.467 484 K N 0.134 120.611 120.400 0.127 0.000 2.374 484 K HA 0.074 4.397 4.320 0.004 0.000 0.196 484 K C -0.049 176.606 176.600 0.093 0.000 1.023 484 K CA 0.043 56.384 56.287 0.090 0.000 1.103 484 K CB 0.598 33.146 32.500 0.079 0.000 0.848 484 K HN -0.022 nan 8.250 nan 0.000 0.528 485 Q N 1.485 121.361 119.800 0.127 0.000 2.307 485 Q HA 0.061 4.403 4.340 0.004 0.000 0.261 485 Q C 0.428 176.430 176.000 0.003 0.000 1.051 485 Q CA 0.534 56.396 55.803 0.098 0.000 0.911 485 Q CB 1.186 30.036 28.738 0.187 0.000 1.227 485 Q HN 0.266 nan 8.270 nan 0.000 0.418 486 Q N 0.491 120.302 119.800 0.018 0.000 2.408 486 Q HA 0.039 4.381 4.340 0.004 0.000 0.205 486 Q C 0.038 176.029 176.000 -0.015 0.000 0.919 486 Q CA 0.290 56.089 55.803 -0.006 0.000 0.932 486 Q CB 0.811 29.561 28.738 0.020 0.000 1.058 486 Q HN 0.151 nan 8.270 nan 0.000 0.517 487 R N 0.531 121.039 120.500 0.014 0.000 3.194 487 R HA 0.314 4.657 4.340 0.004 0.000 0.306 487 R C 0.630 176.946 176.300 0.027 0.000 1.347 487 R CA -0.184 55.937 56.100 0.035 0.000 1.540 487 R CB -0.360 30.003 30.300 0.105 0.000 1.352 487 R HN 0.294 nan 8.270 nan 0.000 0.621 488 R N 0.500 120.936 120.500 -0.106 0.000 2.091 488 R HA -0.202 4.141 4.340 0.004 0.000 0.238 488 R C 2.083 178.440 176.300 0.094 0.000 1.136 488 R CA 2.163 58.135 56.100 -0.214 0.000 0.959 488 R CB 0.027 29.892 30.300 -0.725 0.000 0.856 488 R HN 0.487 nan 8.270 nan 0.000 0.437 489 E N 0.682 120.918 120.200 0.060 0.000 2.107 489 E HA -0.111 4.241 4.350 0.004 0.000 0.191 489 E C 1.923 178.653 176.600 0.216 0.000 0.982 489 E CA 0.607 57.091 56.400 0.140 0.000 0.809 489 E CB 0.058 29.792 29.700 0.056 0.000 0.756 489 E HN 0.233 nan 8.360 nan 0.000 0.459 490 L N 0.407 121.731 121.223 0.168 0.000 2.083 490 L HA -0.168 4.174 4.340 0.004 0.000 0.209 490 L C 2.459 179.456 176.870 0.211 0.000 1.083 490 L CA 0.480 55.432 54.840 0.186 0.000 0.752 490 L CB -0.323 41.851 42.059 0.192 0.000 0.899 490 L HN 0.296 nan 8.230 nan 0.000 0.433 491 L N -0.724 120.638 121.223 0.232 0.000 2.017 491 L HA -0.237 4.105 4.340 0.004 0.000 0.208 491 L C 2.327 179.345 176.870 0.247 0.000 1.073 491 L CA 1.700 56.684 54.840 0.239 0.000 0.745 491 L CB -0.684 41.552 42.059 0.295 0.000 0.894 491 L HN 0.118 nan 8.230 nan 0.000 0.432 492 F N 0.623 120.682 119.950 0.181 0.000 2.069 492 F HA -0.292 4.237 4.527 0.004 0.000 0.298 492 F C 2.300 178.153 175.800 0.088 0.000 1.113 492 F CA 2.110 60.191 58.000 0.135 0.000 1.214 492 F CB -0.445 38.650 39.000 0.158 0.000 0.978 492 F HN 0.256 nan 8.300 nan 0.000 0.474 493 N N 0.557 119.394 118.700 0.228 0.000 2.120 493 N HA -0.226 4.517 4.740 0.004 0.000 0.188 493 N C 1.917 177.446 175.510 0.032 0.000 1.024 493 N CA 1.553 54.673 53.050 0.116 0.000 0.852 493 N CB -0.720 37.876 38.487 0.181 0.000 1.003 493 N HN 0.573 nan 8.380 nan 0.000 0.424 494 E N 0.807 121.051 120.200 0.073 0.000 2.077 494 E HA -0.121 4.231 4.350 0.004 0.000 0.193 494 E C 1.731 178.319 176.600 -0.021 0.000 0.989 494 E CA 0.928 57.367 56.400 0.066 0.000 0.800 494 E CB 0.119 29.884 29.700 0.108 0.000 0.746 494 E HN 0.011 nan 8.360 nan 0.000 0.452 495 V N 0.631 120.502 119.914 -0.071 0.000 2.343 495 V HA -0.251 3.872 4.120 0.004 0.000 0.247 495 V C 2.455 178.436 176.094 -0.189 0.000 1.051 495 V CA 1.485 63.709 62.300 -0.127 0.000 1.036 495 V CB -0.259 31.474 31.823 -0.152 0.000 0.654 495 V HN 0.226 nan 8.190 nan 0.000 0.451 496 V N -0.208 119.548 119.914 -0.264 0.000 2.287 496 V HA -0.255 3.867 4.120 0.004 0.000 0.248 496 V C 2.318 178.309 176.094 -0.172 0.000 1.053 496 V CA 1.815 63.969 62.300 -0.243 0.000 1.027 496 V CB -0.564 31.106 31.823 -0.256 0.000 0.646 496 V HN 0.375 nan 8.190 nan 0.000 0.447 497 I N -0.447 120.073 120.570 -0.084 0.000 2.179 497 I HA -0.265 3.907 4.170 0.004 0.000 0.242 497 I C 2.476 178.513 176.117 -0.133 0.000 1.088 497 I CA 2.000 63.305 61.300 0.009 0.000 1.357 497 I CB -0.976 37.065 38.000 0.069 0.000 1.051 497 I HN 0.319 nan 8.210 nan 0.000 0.409 498 M N -0.535 118.952 119.600 -0.190 0.000 2.213 498 M HA -0.214 4.268 4.480 0.004 0.000 0.263 498 M C 2.391 178.562 176.300 -0.216 0.000 1.062 498 M CA 1.416 56.575 55.300 -0.235 0.000 1.105 498 M CB -0.439 32.071 32.600 -0.151 0.000 1.385 498 M HN 0.170 nan 8.290 nan 0.000 0.417 499 R N 0.404 120.798 120.500 -0.177 0.000 2.073 499 R HA -0.138 4.205 4.340 0.004 0.000 0.229 499 R C 1.052 177.279 176.300 -0.122 0.000 1.120 499 R CA 1.576 57.610 56.100 -0.110 0.000 0.967 499 R CB 0.073 30.293 30.300 -0.133 0.000 0.862 499 R HN 0.290 nan 8.270 nan 0.000 0.436 500 D N -1.309 118.879 120.400 -0.354 0.000 2.355 500 D HA 0.020 4.662 4.640 0.004 0.000 0.206 500 D C -0.493 175.407 176.300 -0.665 0.000 1.010 500 D CA 0.678 54.369 54.000 -0.516 0.000 0.875 500 D CB 0.371 40.697 40.800 -0.789 0.000 0.966 500 D HN 0.093 nan 8.370 nan 0.000 0.512 501 Y N 0.318 120.399 120.300 -0.365 0.000 2.393 501 Y HA 0.408 4.960 4.550 0.004 0.000 0.341 501 Y C 0.268 175.811 175.900 -0.594 0.000 0.988 501 Y CA -0.712 57.264 58.100 -0.206 0.000 1.078 501 Y CB 1.375 39.805 38.460 -0.050 0.000 1.203 501 Y HN -0.121 nan 8.280 nan 0.000 0.453 502 H N 2.725 121.985 119.070 0.317 0.000 2.856 502 H HA 0.402 4.960 4.556 0.004 0.000 0.355 502 H C -1.396 173.857 175.328 -0.125 0.000 1.079 502 H CA -0.626 55.469 56.048 0.078 0.000 1.240 502 H CB 2.579 32.365 29.762 0.040 0.000 1.701 502 H HN 0.748 nan 8.280 nan 0.000 0.527 503 H N 1.617 120.612 119.070 -0.124 0.000 3.094 503 H HA 0.050 4.608 4.556 0.004 0.000 0.346 503 H C -0.541 174.734 175.328 -0.088 0.000 1.238 503 H CA -0.360 55.530 56.048 -0.264 0.000 1.209 503 H CB 1.729 31.236 29.762 -0.424 0.000 1.911 503 H HN 0.621 nan 8.280 nan 0.000 0.540 504 D N 1.663 121.795 120.400 -0.447 0.000 2.309 504 D HA -0.090 4.553 4.640 0.004 0.000 0.212 504 D C 0.410 176.719 176.300 0.016 0.000 0.968 504 D CA 1.064 54.950 54.000 -0.190 0.000 0.882 504 D CB 0.195 40.836 40.800 -0.266 0.000 0.918 504 D HN 0.444 nan 8.370 nan 0.000 0.503 505 N N -0.472 118.389 118.700 0.268 0.000 2.273 505 N HA 0.169 4.911 4.740 0.004 0.000 0.231 505 N C -1.238 174.403 175.510 0.219 0.000 1.134 505 N CA -0.094 53.102 53.050 0.243 0.000 0.856 505 N CB 1.217 39.855 38.487 0.251 0.000 1.068 505 N HN -0.096 nan 8.380 nan 0.000 0.510 506 V N 1.047 121.095 119.914 0.223 0.000 2.588 506 V HA 0.285 4.408 4.120 0.004 0.000 0.304 506 V C 0.136 176.312 176.094 0.137 0.000 1.042 506 V CA -1.025 61.400 62.300 0.209 0.000 0.877 506 V CB 2.183 34.130 31.823 0.205 0.000 0.996 506 V HN -0.170 nan 8.190 nan 0.000 0.425 507 V N 3.382 123.380 119.914 0.140 0.000 2.540 507 V HA 0.037 4.160 4.120 0.004 0.000 0.297 507 V C 0.277 176.378 176.094 0.013 0.000 1.024 507 V CA 0.288 62.628 62.300 0.066 0.000 1.105 507 V CB 0.801 32.667 31.823 0.072 0.000 0.938 507 V HN 0.944 nan 8.190 nan 0.000 0.482 508 D N 4.494 124.872 120.400 -0.038 0.000 2.264 508 D HA 0.277 4.919 4.640 0.004 0.000 0.250 508 D C -0.112 176.059 176.300 -0.214 0.000 1.113 508 D CA -0.304 53.667 54.000 -0.050 0.000 0.871 508 D CB 1.029 41.852 40.800 0.038 0.000 1.167 508 D HN 0.482 nan 8.370 nan 0.000 0.447 509 M N 5.291 124.837 119.600 -0.090 0.000 2.084 509 M HA 0.104 4.587 4.480 0.004 0.000 0.351 509 M C -0.301 176.020 176.300 0.036 0.000 1.240 509 M CA -0.519 54.723 55.300 -0.097 0.000 1.083 509 M CB 0.591 33.169 32.600 -0.036 0.000 1.593 509 M HN 0.575 nan 8.290 nan 0.000 0.463 510 Y N 1.872 122.227 120.300 0.091 0.000 2.184 510 Y HA 0.005 4.558 4.550 0.004 0.000 0.290 510 Y C 1.249 177.176 175.900 0.046 0.000 1.129 510 Y CA 0.351 58.490 58.100 0.066 0.000 1.144 510 Y CB -0.294 38.212 38.460 0.078 0.000 0.995 510 Y HN 0.699 nan 8.280 nan 0.000 0.513 511 S N -2.379 113.446 115.700 0.208 0.000 2.578 511 S HA 0.654 5.126 4.470 0.004 0.000 0.272 511 S C -0.878 173.691 174.600 -0.050 0.000 1.145 511 S CA -1.098 57.109 58.200 0.012 0.000 0.835 511 S CB 2.190 65.385 63.200 -0.008 0.000 1.104 511 S HN -0.072 nan 8.310 nan 0.000 0.458 512 S N 0.324 115.837 115.700 -0.313 0.000 2.568 512 S HA 0.908 5.380 4.470 0.004 0.000 0.293 512 S C -1.780 172.491 174.600 -0.548 0.000 1.089 512 S CA -0.570 57.508 58.200 -0.203 0.000 0.945 512 S CB 0.898 64.047 63.200 -0.084 0.000 1.077 512 S HN 0.661 nan 8.310 nan 0.000 0.485 513 Y N -0.014 120.335 120.300 0.082 0.000 2.625 513 Y HA 0.542 5.094 4.550 0.004 0.000 0.338 513 Y C -0.942 174.946 175.900 -0.020 0.000 1.123 513 Y CA -1.076 57.028 58.100 0.008 0.000 1.046 513 Y CB 1.110 39.554 38.460 -0.027 0.000 1.299 513 Y HN 0.387 nan 8.280 nan 0.000 0.464 514 L N 2.500 123.767 121.223 0.074 0.000 2.296 514 L HA 0.708 5.050 4.340 0.004 0.000 0.286 514 L C -1.117 175.653 176.870 -0.167 0.000 1.023 514 L CA -0.960 53.864 54.840 -0.027 0.000 0.812 514 L CB 1.446 43.480 42.059 -0.042 0.000 1.223 514 L HN 0.325 nan 8.230 nan 0.000 0.421 515 V N 3.362 123.097 119.914 -0.299 0.000 2.349 515 V HA 0.619 4.741 4.120 0.004 0.000 0.284 515 V C 0.812 176.813 176.094 -0.155 0.000 1.014 515 V CA 0.115 62.167 62.300 -0.413 0.000 0.826 515 V CB 0.577 31.794 31.823 -1.009 0.000 1.009 515 V HN 1.064 nan 8.190 nan 0.000 0.431 516 G N 5.139 113.883 108.800 -0.093 0.000 2.611 516 G HA2 -0.284 3.679 3.960 0.004 0.000 0.301 516 G HA3 -0.284 3.679 3.960 0.004 0.000 0.301 516 G C 0.308 175.235 174.900 0.045 0.000 1.233 516 G CA 0.634 45.728 45.100 -0.010 0.000 0.993 516 G HN 0.623 nan 8.290 nan 0.000 0.553 517 D N 2.685 123.147 120.400 0.104 0.000 2.336 517 D HA 0.282 4.924 4.640 0.004 0.000 0.228 517 D C 0.751 177.162 176.300 0.184 0.000 1.120 517 D CA 0.530 54.639 54.000 0.181 0.000 0.839 517 D CB 0.188 41.112 40.800 0.208 0.000 0.932 517 D HN 0.553 nan 8.370 nan 0.000 0.509 518 E N 0.364 120.670 120.200 0.177 0.000 2.195 518 E HA 0.361 4.713 4.350 0.004 0.000 0.271 518 E C -0.775 175.995 176.600 0.283 0.000 0.923 518 E CA -1.056 55.508 56.400 0.273 0.000 0.790 518 E CB 2.409 32.387 29.700 0.463 0.000 1.155 518 E HN -0.078 nan 8.360 nan 0.000 0.402 519 L N 3.402 124.795 121.223 0.284 0.000 2.265 519 L HA 0.352 4.695 4.340 0.004 0.000 0.288 519 L C -1.624 175.515 176.870 0.448 0.000 1.058 519 L CA -0.260 54.741 54.840 0.270 0.000 0.809 519 L CB 0.169 42.321 42.059 0.154 0.000 1.179 519 L HN 0.460 nan 8.230 nan 0.000 0.429 520 W N 5.467 126.831 121.300 0.106 0.000 2.376 520 W HA 0.561 5.224 4.660 0.004 0.000 0.312 520 W C -0.776 175.843 176.519 0.166 0.000 1.060 520 W CA -0.834 56.597 57.345 0.144 0.000 1.221 520 W CB 1.515 31.079 29.460 0.175 0.000 1.281 520 W HN 0.159 nan 8.180 nan 0.000 0.456 521 V N 5.154 125.233 119.914 0.275 0.000 2.357 521 V HA 0.322 4.445 4.120 0.004 0.000 0.284 521 V C -0.248 175.953 176.094 0.178 0.000 1.018 521 V CA -1.093 61.320 62.300 0.188 0.000 0.841 521 V CB 1.227 33.110 31.823 0.100 0.000 0.991 521 V HN 0.191 nan 8.190 nan 0.000 0.437 522 V N 6.666 126.717 119.914 0.229 0.000 2.348 522 V HA 0.485 4.607 4.120 0.004 0.000 0.270 522 V C 0.196 176.333 176.094 0.072 0.000 1.037 522 V CA -0.138 62.301 62.300 0.232 0.000 0.872 522 V CB 1.017 33.075 31.823 0.393 0.000 1.002 522 V HN 0.721 nan 8.190 nan 0.000 0.464 523 M N 3.336 122.909 119.600 -0.044 0.000 2.716 523 M HA 0.483 4.965 4.480 0.004 0.000 0.307 523 M C 0.065 176.135 176.300 -0.384 0.000 1.223 523 M CA -0.720 54.408 55.300 -0.286 0.000 0.871 523 M CB 2.299 34.833 32.600 -0.110 0.000 1.739 523 M HN 0.839 nan 8.290 nan 0.000 0.475 524 E N 0.898 120.743 120.200 -0.590 0.000 2.392 524 E HA 0.151 4.504 4.350 0.004 0.000 0.264 524 E C -1.360 175.300 176.600 0.100 0.000 1.024 524 E CA -0.197 56.109 56.400 -0.157 0.000 0.903 524 E CB 0.618 30.275 29.700 -0.073 0.000 0.963 524 E HN 0.393 nan 8.360 nan 0.000 0.432 525 F N 4.498 124.464 119.950 0.026 0.000 2.390 525 F HA 0.331 4.861 4.527 0.004 0.000 0.361 525 F C -1.421 174.387 175.800 0.013 0.000 1.124 525 F CA -1.322 56.685 58.000 0.013 0.000 1.149 525 F CB 0.332 39.344 39.000 0.021 0.000 1.160 525 F HN 0.411 nan 8.300 nan 0.000 0.501 526 L N 6.310 127.419 121.223 -0.190 0.000 2.296 526 L HA 0.359 4.702 4.340 0.004 0.000 0.286 526 L C 0.708 177.299 176.870 -0.465 0.000 1.023 526 L CA 0.191 54.857 54.840 -0.289 0.000 0.812 526 L CB 1.736 43.732 42.059 -0.104 0.000 1.223 526 L HN 0.584 nan 8.230 nan 0.000 0.421 527 E N 2.008 121.915 120.200 -0.488 0.000 2.538 527 E HA 0.154 4.507 4.350 0.004 0.000 0.207 527 E C 1.179 177.665 176.600 -0.191 0.000 1.002 527 E CA 0.155 56.299 56.400 -0.427 0.000 0.952 527 E CB 0.750 30.163 29.700 -0.478 0.000 1.031 527 E HN 0.900 nan 8.360 nan 0.000 0.476 528 G N 0.835 109.550 108.800 -0.142 0.000 3.189 528 G HA2 0.330 4.292 3.960 0.004 0.000 0.225 528 G HA3 0.330 4.292 3.960 0.004 0.000 0.225 528 G C 0.799 175.668 174.900 -0.051 0.000 1.159 528 G CA 0.245 45.295 45.100 -0.083 0.000 0.763 528 G HN 0.359 nan 8.290 nan 0.000 0.549 529 G N -0.596 108.176 108.800 -0.046 0.000 2.693 529 G HA2 0.327 4.289 3.960 0.004 0.000 0.226 529 G HA3 0.327 4.289 3.960 0.004 0.000 0.226 529 G C 0.137 175.027 174.900 -0.017 0.000 1.354 529 G CA -0.274 44.815 45.100 -0.019 0.000 0.873 529 G HN 1.345 nan 8.290 nan 0.000 0.562 530 A N -1.443 121.373 122.820 -0.006 0.000 2.311 530 A HA 0.799 5.121 4.320 0.004 0.000 0.334 530 A C 1.285 178.864 177.584 -0.009 0.000 1.139 530 A CA 0.394 52.423 52.037 -0.013 0.000 0.830 530 A CB 1.490 20.481 19.000 -0.015 0.000 1.234 530 A HN 2.032 nan 8.150 nan 0.000 0.483 531 L N 1.182 122.393 121.223 -0.020 0.000 2.201 531 L HA -0.061 4.282 4.340 0.004 0.000 0.212 531 L C 2.222 179.088 176.870 -0.007 0.000 1.105 531 L CA 2.780 57.611 54.840 -0.014 0.000 0.775 531 L CB -0.816 41.229 42.059 -0.024 0.000 0.913 531 L HN 0.831 nan 8.230 nan 0.000 0.440 532 T N -0.798 113.749 114.554 -0.013 0.000 2.699 532 T HA -0.270 4.082 4.350 0.004 0.000 0.268 532 T C 1.523 176.233 174.700 0.017 0.000 1.036 532 T CA 1.771 63.867 62.100 -0.006 0.000 1.147 532 T CB -0.460 68.405 68.868 -0.005 0.000 0.862 532 T HN 0.509 nan 8.240 nan 0.000 0.446 533 D N 0.538 120.969 120.400 0.051 0.000 2.144 533 D HA -0.052 4.590 4.640 0.004 0.000 0.199 533 D C 1.931 178.322 176.300 0.152 0.000 0.984 533 D CA 0.820 54.900 54.000 0.134 0.000 0.834 533 D CB -0.281 40.584 40.800 0.108 0.000 0.955 533 D HN 0.410 nan 8.370 nan 0.000 0.465 534 I N -0.004 120.607 120.570 0.069 0.000 2.193 534 I HA -0.182 3.991 4.170 0.004 0.000 0.240 534 I C 2.458 178.592 176.117 0.028 0.000 1.084 534 I CA 1.017 62.350 61.300 0.054 0.000 1.365 534 I CB -0.327 37.687 38.000 0.023 0.000 1.064 534 I HN 0.071 nan 8.210 nan 0.000 0.410 535 V N -1.425 118.486 119.914 -0.005 0.000 2.809 535 V HA -0.133 3.989 4.120 0.004 0.000 0.256 535 V C 2.222 178.271 176.094 -0.075 0.000 1.080 535 V CA 1.911 64.191 62.300 -0.034 0.000 1.102 535 V CB -1.471 30.329 31.823 -0.038 0.000 0.705 535 V HN 0.588 nan 8.190 nan 0.000 0.475 536 T N -3.812 110.667 114.554 -0.124 0.000 3.081 536 T HA 0.080 4.432 4.350 0.004 0.000 0.255 536 T C 1.525 175.959 174.700 -0.443 0.000 1.113 536 T CA 1.063 62.995 62.100 -0.280 0.000 1.082 536 T CB -0.364 68.285 68.868 -0.365 0.000 0.939 536 T HN 0.658 nan 8.240 nan 0.000 0.506 537 H N 0.229 119.299 119.070 -0.001 0.000 3.457 537 H HA 0.322 4.880 4.556 0.004 0.000 0.255 537 H C 0.162 175.488 175.328 -0.005 0.000 1.082 537 H CA 0.331 56.379 56.048 -0.000 0.000 1.189 537 H CB 1.089 30.852 29.762 0.001 0.000 1.511 537 H HN 0.387 nan 8.280 nan 0.000 0.527 538 T N 0.278 114.882 114.554 0.084 0.000 2.887 538 T HA 0.489 4.842 4.350 0.004 0.000 0.292 538 T C -0.459 174.248 174.700 0.013 0.000 1.087 538 T CA -0.867 61.260 62.100 0.045 0.000 1.009 538 T CB 2.737 71.628 68.868 0.039 0.000 1.203 538 T HN -0.088 nan 8.240 nan 0.000 0.518 539 R N 1.339 121.842 120.500 0.006 0.000 2.272 539 R HA 0.494 4.836 4.340 0.004 0.000 0.323 539 R C -0.585 175.712 176.300 -0.004 0.000 1.002 539 R CA -0.715 55.382 56.100 -0.006 0.000 0.900 539 R CB -0.311 29.984 30.300 -0.009 0.000 1.151 539 R HN 0.653 nan 8.270 nan 0.000 0.507 540 M N 3.243 122.840 119.600 -0.005 0.000 2.238 540 M HA 0.164 4.647 4.480 0.004 0.000 0.347 540 M C 0.591 176.892 176.300 0.002 0.000 1.173 540 M CA -0.236 55.064 55.300 0.000 0.000 1.147 540 M CB 0.612 33.214 32.600 0.004 0.000 1.547 540 M HN 0.611 nan 8.290 nan 0.000 0.455 541 N N 1.106 119.808 118.700 0.004 0.000 2.413 541 N HA 0.132 4.875 4.740 0.004 0.000 0.266 541 N C 0.044 175.572 175.510 0.030 0.000 1.238 541 N CA -0.493 52.562 53.050 0.009 0.000 0.972 541 N CB 0.476 38.963 38.487 -0.000 0.000 1.210 541 N HN 0.602 nan 8.380 nan 0.000 0.547 542 E N -0.730 119.500 120.200 0.051 0.000 2.150 542 E HA -0.229 4.124 4.350 0.004 0.000 0.193 542 E C 1.102 177.714 176.600 0.021 0.000 0.985 542 E CA 0.841 57.317 56.400 0.125 0.000 0.814 542 E CB -0.048 29.767 29.700 0.192 0.000 0.752 542 E HN 0.818 nan 8.360 nan 0.000 0.466 543 E N 1.359 121.534 120.200 -0.041 0.000 2.058 543 E HA -0.270 4.082 4.350 0.004 0.000 0.194 543 E C 2.015 178.556 176.600 -0.098 0.000 0.997 543 E CA 1.342 57.679 56.400 -0.106 0.000 0.801 543 E CB 0.097 29.752 29.700 -0.075 0.000 0.746 543 E HN 0.276 nan 8.360 nan 0.000 0.450 544 Q N 0.163 119.936 119.800 -0.045 0.000 2.079 544 Q HA -0.118 4.225 4.340 0.004 0.000 0.200 544 Q C 2.402 178.394 176.000 -0.014 0.000 0.974 544 Q CA 1.521 57.305 55.803 -0.031 0.000 0.840 544 Q CB -0.084 28.646 28.738 -0.014 0.000 0.898 544 Q HN 0.409 nan 8.270 nan 0.000 0.430 545 I N 0.798 121.387 120.570 0.032 0.000 2.163 545 I HA -0.307 3.865 4.170 0.004 0.000 0.243 545 I C 2.427 178.593 176.117 0.082 0.000 1.085 545 I CA 1.069 62.431 61.300 0.103 0.000 1.347 545 I CB -0.472 37.649 38.000 0.201 0.000 1.044 545 I HN 0.184 nan 8.210 nan 0.000 0.408 546 A N 0.376 123.123 122.820 -0.123 0.000 1.933 546 A HA -0.194 4.128 4.320 0.004 0.000 0.218 546 A C 2.370 179.811 177.584 -0.238 0.000 1.175 546 A CA 2.388 54.127 52.037 -0.497 0.000 0.628 546 A CB -1.028 17.355 19.000 -1.029 0.000 0.814 546 A HN 0.413 nan 8.150 nan 0.000 0.444 547 T N -0.333 114.130 114.554 -0.152 0.000 2.708 547 T HA -0.115 4.238 4.350 0.004 0.000 0.266 547 T C 1.897 176.572 174.700 -0.041 0.000 1.037 547 T CA 1.554 63.600 62.100 -0.091 0.000 1.146 547 T CB -0.487 68.338 68.868 -0.071 0.000 0.865 547 T HN 0.163 nan 8.240 nan 0.000 0.435 548 V N 1.145 121.048 119.914 -0.017 0.000 2.255 548 V HA -0.233 3.889 4.120 0.004 0.000 0.247 548 V C 2.892 179.005 176.094 0.032 0.000 1.051 548 V CA 1.571 63.876 62.300 0.009 0.000 1.018 548 V CB -0.887 30.948 31.823 0.019 0.000 0.641 548 V HN 0.605 nan 8.190 nan 0.000 0.445 549 C N -0.506 118.835 119.300 0.067 0.000 2.413 549 C HA -0.144 4.318 4.460 0.004 0.000 0.276 549 C C 2.653 177.703 174.990 0.099 0.000 1.248 549 C CA 1.103 60.203 59.018 0.136 0.000 1.742 549 C CB -1.135 26.763 27.740 0.264 0.000 2.017 549 C HN 0.618 nan 8.230 nan 0.000 0.481 550 L N 1.329 122.569 121.223 0.029 0.000 2.017 550 L HA -0.098 4.245 4.340 0.004 0.000 0.208 550 L C 2.523 179.417 176.870 0.040 0.000 1.073 550 L CA 2.082 56.935 54.840 0.023 0.000 0.745 550 L CB -0.954 41.085 42.059 -0.033 0.000 0.894 550 L HN 0.233 nan 8.230 nan 0.000 0.432 551 S N -1.054 114.663 115.700 0.029 0.000 2.356 551 S HA -0.157 4.316 4.470 0.004 0.000 0.223 551 S C 1.956 176.581 174.600 0.042 0.000 1.032 551 S CA 1.488 59.713 58.200 0.043 0.000 1.005 551 S CB -0.471 62.746 63.200 0.027 0.000 0.867 551 S HN 0.354 nan 8.310 nan 0.000 0.449 552 V N 1.953 121.881 119.914 0.023 0.000 2.358 552 V HA -0.095 4.027 4.120 0.004 0.000 0.246 552 V C 2.149 178.229 176.094 -0.024 0.000 1.047 552 V CA 1.353 63.648 62.300 -0.010 0.000 1.035 552 V CB -0.688 31.124 31.823 -0.018 0.000 0.658 552 V HN 0.396 nan 8.190 nan 0.000 0.452 553 L N -0.628 120.608 121.223 0.021 0.000 2.131 553 L HA -0.155 4.187 4.340 0.004 0.000 0.210 553 L C 2.777 179.644 176.870 -0.005 0.000 1.092 553 L CA 1.475 56.326 54.840 0.019 0.000 0.759 553 L CB -0.491 41.627 42.059 0.097 0.000 0.903 553 L HN 0.249 nan 8.230 nan 0.000 0.435 554 R N -0.271 120.244 120.500 0.025 0.000 2.073 554 R HA -0.138 4.204 4.340 0.004 0.000 0.234 554 R C 2.467 178.670 176.300 -0.160 0.000 1.134 554 R CA 1.340 57.467 56.100 0.045 0.000 0.952 554 R CB -0.507 29.898 30.300 0.175 0.000 0.850 554 R HN 0.346 nan 8.270 nan 0.000 0.433 555 A N 1.337 124.013 122.820 -0.239 0.000 1.883 555 A HA -0.159 4.163 4.320 0.004 0.000 0.217 555 A C 2.191 179.617 177.584 -0.264 0.000 1.186 555 A CA 1.312 53.093 52.037 -0.427 0.000 0.624 555 A CB -0.651 18.269 19.000 -0.133 0.000 0.822 555 A HN 0.185 nan 8.150 nan 0.000 0.444 556 L N -0.641 120.433 121.223 -0.248 0.000 2.046 556 L HA -0.163 4.179 4.340 0.004 0.000 0.208 556 L C 2.907 179.516 176.870 -0.435 0.000 1.077 556 L CA 1.400 55.955 54.840 -0.476 0.000 0.747 556 L CB -0.619 41.120 42.059 -0.533 0.000 0.896 556 L HN 0.543 nan 8.230 nan 0.000 0.432 557 S N -0.340 115.250 115.700 -0.183 0.000 2.368 557 S HA -0.318 4.154 4.470 0.004 0.000 0.226 557 S C 2.095 176.691 174.600 -0.007 0.000 1.044 557 S CA 1.945 60.120 58.200 -0.042 0.000 1.062 557 S CB -0.450 62.768 63.200 0.031 0.000 0.931 557 S HN 0.503 nan 8.310 nan 0.000 0.440 558 Y N 1.555 121.767 120.300 -0.147 0.000 2.133 558 Y HA 0.011 4.564 4.550 0.004 0.000 0.287 558 Y C 2.015 177.850 175.900 -0.109 0.000 1.134 558 Y CA 1.834 59.876 58.100 -0.097 0.000 1.133 558 Y CB -0.568 37.806 38.460 -0.144 0.000 0.987 558 Y HN 0.278 nan 8.280 nan 0.000 0.502 559 L N -0.703 120.367 121.223 -0.254 0.000 2.027 559 L HA -0.245 4.097 4.340 0.004 0.000 0.206 559 L C 2.491 179.261 176.870 -0.166 0.000 1.074 559 L CA 1.793 56.448 54.840 -0.309 0.000 0.745 559 L CB -0.835 41.192 42.059 -0.053 0.000 0.898 559 L HN 0.353 nan 8.230 nan 0.000 0.433 560 H N -1.131 117.858 119.070 -0.135 0.000 2.387 560 H HA -0.181 4.377 4.556 0.004 0.000 0.299 560 H C 1.959 177.217 175.328 -0.116 0.000 1.090 560 H CA 1.210 57.204 56.048 -0.090 0.000 1.332 560 H CB 0.065 29.810 29.762 -0.029 0.000 1.386 560 H HN 0.317 nan 8.280 nan 0.000 0.516 561 N N 0.524 119.212 118.700 -0.019 0.000 2.381 561 N HA -0.129 4.613 4.740 0.004 0.000 0.182 561 N C 1.326 176.762 175.510 -0.123 0.000 1.025 561 N CA 0.779 53.795 53.050 -0.056 0.000 0.888 561 N CB 0.203 38.663 38.487 -0.044 0.000 0.965 561 N HN 0.259 nan 8.380 nan 0.000 0.438 562 Q N -0.853 118.793 119.800 -0.257 0.000 2.360 562 Q HA 0.235 4.577 4.340 0.004 0.000 0.202 562 Q C 0.859 176.730 176.000 -0.214 0.000 0.915 562 Q CA 0.555 56.179 55.803 -0.298 0.000 0.943 562 Q CB 0.345 28.667 28.738 -0.693 0.000 1.064 562 Q HN 0.449 nan 8.270 nan 0.000 0.511 563 G N 0.554 109.272 108.800 -0.137 0.000 2.148 563 G HA2 -0.250 3.712 3.960 0.004 0.000 0.254 563 G HA3 -0.250 3.712 3.960 0.004 0.000 0.254 563 G C 0.158 175.018 174.900 -0.067 0.000 0.981 563 G CA 0.291 45.345 45.100 -0.076 0.000 0.670 563 G HN 0.233 nan 8.290 nan 0.000 0.528 564 V N 1.610 121.458 119.914 -0.110 0.000 2.461 564 V HA 0.559 4.682 4.120 0.004 0.000 0.275 564 V C 0.765 176.941 176.094 0.136 0.000 1.047 564 V CA -0.297 61.986 62.300 -0.028 0.000 0.955 564 V CB 1.408 33.144 31.823 -0.145 0.000 0.988 564 V HN 0.318 nan 8.190 nan 0.000 0.471 565 I N 4.316 124.974 120.570 0.147 0.000 2.378 565 I HA 0.347 4.519 4.170 0.004 0.000 0.291 565 I C 1.238 177.489 176.117 0.225 0.000 0.992 565 I CA -0.592 60.825 61.300 0.196 0.000 1.154 565 I CB 1.345 39.430 38.000 0.143 0.000 1.315 565 I HN 0.688 nan 8.210 nan 0.000 0.448 566 H N 7.104 126.258 119.070 0.139 0.000 2.333 566 H HA 0.023 4.582 4.556 0.004 0.000 0.302 566 H C 0.968 176.315 175.328 0.032 0.000 1.075 566 H CA 1.667 57.709 56.048 -0.009 0.000 1.348 566 H CB 0.464 30.121 29.762 -0.175 0.000 1.393 566 H HN 0.627 nan 8.280 nan 0.000 0.509 567 R N -0.567 120.068 120.500 0.224 0.000 3.922 567 R HA -0.196 4.146 4.340 0.004 0.000 0.447 567 R C -0.369 176.069 176.300 0.230 0.000 1.035 567 R CA 1.293 57.501 56.100 0.181 0.000 1.289 567 R CB -1.581 28.808 30.300 0.148 0.000 1.906 567 R HN 0.370 nan 8.270 nan 0.000 0.540 568 D N 0.168 120.777 120.400 0.348 0.000 2.865 568 D HA 0.273 4.915 4.640 0.004 0.000 0.347 568 D C -0.292 176.087 176.300 0.131 0.000 1.498 568 D CA -0.266 53.879 54.000 0.241 0.000 0.787 568 D CB 0.373 41.252 40.800 0.132 0.000 1.190 568 D HN 0.161 nan 8.370 nan 0.000 0.445 569 I N 2.178 122.775 120.570 0.045 0.000 2.598 569 I HA 0.126 4.298 4.170 0.004 0.000 0.284 569 I C 0.449 176.389 176.117 -0.296 0.000 1.140 569 I CA 0.647 61.825 61.300 -0.204 0.000 1.420 569 I CB 0.274 38.186 38.000 -0.146 0.000 1.387 569 I HN 0.088 nan 8.210 nan 0.000 0.553 570 K N 2.097 122.238 120.400 -0.433 0.000 2.685 570 K HA 0.229 4.552 4.320 0.004 0.000 0.290 570 K C 0.296 176.678 176.600 -0.363 0.000 1.018 570 K CA -0.544 55.312 56.287 -0.717 0.000 0.860 570 K CB 0.860 32.378 32.500 -1.636 0.000 1.498 570 K HN 0.390 nan 8.250 nan 0.000 0.390 571 S N 0.014 115.588 115.700 -0.210 0.000 2.400 571 S HA -0.210 4.262 4.470 0.004 0.000 0.232 571 S C 0.863 175.384 174.600 -0.133 0.000 1.025 571 S CA 2.022 60.159 58.200 -0.106 0.000 0.993 571 S CB -0.682 62.502 63.200 -0.026 0.000 0.808 571 S HN 0.663 nan 8.310 nan 0.000 0.478 572 D N 1.578 121.861 120.400 -0.195 0.000 2.218 572 D HA 0.007 4.649 4.640 0.004 0.000 0.204 572 D C 1.544 177.765 176.300 -0.132 0.000 0.976 572 D CA 1.333 55.244 54.000 -0.149 0.000 0.853 572 D CB -0.271 40.422 40.800 -0.178 0.000 0.939 572 D HN 0.456 nan 8.370 nan 0.000 0.481 573 S N -0.316 115.281 115.700 -0.171 0.000 2.556 573 S HA 0.145 4.617 4.470 0.004 0.000 0.216 573 S C 0.360 174.892 174.600 -0.113 0.000 0.970 573 S CA -0.197 57.922 58.200 -0.135 0.000 0.912 573 S CB 0.598 63.700 63.200 -0.164 0.000 0.790 573 S HN 0.129 nan 8.310 nan 0.000 0.504 574 I N 2.961 123.468 120.570 -0.104 0.000 2.312 574 I HA 0.410 4.583 4.170 0.004 0.000 0.290 574 I C -0.240 175.852 176.117 -0.042 0.000 1.008 574 I CA -0.426 60.831 61.300 -0.072 0.000 1.226 574 I CB 0.676 38.634 38.000 -0.070 0.000 1.371 574 I HN 0.039 nan 8.210 nan 0.000 0.468 575 L N 6.256 127.465 121.223 -0.023 0.000 2.322 575 L HA 0.619 4.962 4.340 0.004 0.000 0.269 575 L C -0.758 176.100 176.870 -0.021 0.000 1.012 575 L CA -1.074 53.755 54.840 -0.018 0.000 0.815 575 L CB 2.000 44.055 42.059 -0.007 0.000 1.295 575 L HN 0.257 nan 8.230 nan 0.000 0.438 576 L N 0.321 121.525 121.223 -0.031 0.000 2.362 576 L HA 0.501 4.843 4.340 0.004 0.000 0.271 576 L C 0.413 177.247 176.870 -0.060 0.000 1.002 576 L CA -0.212 54.605 54.840 -0.037 0.000 0.818 576 L CB 2.156 44.194 42.059 -0.035 0.000 1.298 576 L HN 0.685 nan 8.230 nan 0.000 0.420 577 T N -2.098 112.422 114.554 -0.057 0.000 2.828 577 T HA 0.198 4.550 4.350 0.004 0.000 0.290 577 T C 1.327 175.978 174.700 -0.081 0.000 1.019 577 T CA 0.016 62.069 62.100 -0.079 0.000 1.031 577 T CB 0.841 69.674 68.868 -0.058 0.000 1.001 577 T HN 0.674 nan 8.240 nan 0.000 0.531 578 S N 0.384 116.024 115.700 -0.100 0.000 2.400 578 S HA -0.172 4.300 4.470 0.004 0.000 0.232 578 S C 1.330 175.896 174.600 -0.056 0.000 1.025 578 S CA 1.162 59.312 58.200 -0.083 0.000 0.993 578 S CB -0.672 62.473 63.200 -0.091 0.000 0.808 578 S HN 0.932 nan 8.310 nan 0.000 0.478 579 D N 0.256 120.627 120.400 -0.049 0.000 2.340 579 D HA 0.252 4.895 4.640 0.004 0.000 0.217 579 D C 1.236 177.516 176.300 -0.033 0.000 1.081 579 D CA 0.512 54.490 54.000 -0.037 0.000 0.842 579 D CB -0.373 40.408 40.800 -0.032 0.000 0.934 579 D HN 0.637 nan 8.370 nan 0.000 0.511 580 G N 0.699 109.478 108.800 -0.036 0.000 2.134 580 G HA2 -0.263 3.699 3.960 0.004 0.000 0.209 580 G HA3 -0.263 3.699 3.960 0.004 0.000 0.209 580 G C 0.123 175.007 174.900 -0.027 0.000 0.993 580 G CA -0.367 44.715 45.100 -0.030 0.000 0.669 580 G HN 0.406 nan 8.290 nan 0.000 0.519 581 R N -0.343 120.141 120.500 -0.027 0.000 2.531 581 R HA 0.629 4.972 4.340 0.004 0.000 0.273 581 R C 0.241 176.533 176.300 -0.015 0.000 1.070 581 R CA -0.351 55.738 56.100 -0.019 0.000 1.112 581 R CB 0.726 31.015 30.300 -0.017 0.000 1.049 581 R HN 0.159 nan 8.270 nan 0.000 0.508 582 I N 2.383 122.951 120.570 -0.004 0.000 2.406 582 I HA 0.342 4.514 4.170 0.004 0.000 0.290 582 I C -0.319 175.808 176.117 0.017 0.000 0.999 582 I CA -0.529 60.771 61.300 -0.001 0.000 1.124 582 I CB 1.536 39.535 38.000 -0.002 0.000 1.289 582 I HN 0.494 nan 8.210 nan 0.000 0.441 583 K N 5.299 125.709 120.400 0.017 0.000 2.468 583 K HA 0.464 4.786 4.320 0.004 0.000 0.252 583 K C -1.110 175.513 176.600 0.039 0.000 0.932 583 K CA -1.028 55.286 56.287 0.045 0.000 0.794 583 K CB 3.233 35.763 32.500 0.050 0.000 1.241 583 K HN 0.270 nan 8.250 nan 0.000 0.428 584 L N 2.447 123.708 121.223 0.065 0.000 2.331 584 L HA 0.273 4.615 4.340 0.004 0.000 0.278 584 L C -0.104 176.869 176.870 0.171 0.000 1.106 584 L CA 0.748 55.603 54.840 0.026 0.000 0.824 584 L CB 0.888 42.938 42.059 -0.014 0.000 1.142 584 L HN 0.831 nan 8.230 nan 0.000 0.443 585 S N 2.435 118.192 115.700 0.096 0.000 2.811 585 S HA 0.611 5.083 4.470 0.004 0.000 0.311 585 S C -0.542 174.158 174.600 0.166 0.000 1.152 585 S CA -0.395 57.929 58.200 0.207 0.000 0.864 585 S CB 1.163 64.425 63.200 0.103 0.000 1.226 585 S HN 0.823 nan 8.310 nan 0.000 0.541 586 D N -0.396 120.121 120.400 0.196 0.000 3.508 586 D HA -0.173 4.469 4.640 0.004 0.000 0.232 586 D C -0.781 175.476 176.300 -0.071 0.000 1.131 586 D CA 0.426 54.468 54.000 0.068 0.000 1.040 586 D CB -1.574 39.197 40.800 -0.048 0.000 0.879 586 D HN 0.545 nan 8.370 nan 0.000 0.407 587 F N 0.421 120.324 119.950 -0.078 0.000 2.701 587 F HA 0.321 4.850 4.527 0.004 0.000 0.295 587 F C 2.291 178.019 175.800 -0.121 0.000 1.165 587 F CA 0.072 57.966 58.000 -0.177 0.000 1.399 587 F CB 0.484 39.452 39.000 -0.054 0.000 0.996 587 F HN 0.396 nan 8.300 nan 0.000 0.513 588 G N -0.122 108.661 108.800 -0.028 0.000 2.462 588 G HA2 -0.242 3.720 3.960 0.004 0.000 0.220 588 G HA3 -0.242 3.720 3.960 0.004 0.000 0.220 588 G C 1.153 176.175 174.900 0.204 0.000 1.121 588 G CA 0.655 45.766 45.100 0.017 0.000 0.758 588 G HN 0.282 nan 8.290 nan 0.000 0.559 589 F N 0.872 120.776 119.950 -0.077 0.000 2.639 589 F HA 0.273 4.803 4.527 0.004 0.000 0.302 589 F C 1.796 177.565 175.800 -0.052 0.000 1.097 589 F CA -1.970 55.997 58.000 -0.054 0.000 1.294 589 F CB -0.973 37.987 39.000 -0.067 0.000 1.027 589 F HN 0.164 nan 8.300 nan 0.000 0.550 590 C N 0.718 120.089 119.300 0.119 0.000 2.649 590 C HA 0.834 5.297 4.460 0.004 0.000 0.377 590 C C 0.489 175.563 174.990 0.139 0.000 1.321 590 C CA -0.466 58.617 59.018 0.108 0.000 2.368 590 C CB 0.353 28.217 27.740 0.208 0.000 2.597 590 C HN 0.471 nan 8.230 nan 0.000 0.678 591 A N 1.458 124.358 122.820 0.133 0.000 2.556 591 A HA 0.732 5.055 4.320 0.004 0.000 0.294 591 A C -1.010 176.627 177.584 0.088 0.000 1.091 591 A CA -0.428 51.671 52.037 0.103 0.000 0.704 591 A CB 1.556 20.605 19.000 0.082 0.000 1.300 591 A HN 1.087 nan 8.150 nan 0.000 0.406 592 Q N 0.528 120.369 119.800 0.067 0.000 2.325 592 Q HA 0.581 4.923 4.340 0.004 0.000 0.270 592 Q C -0.847 175.165 176.000 0.019 0.000 1.020 592 Q CA -0.542 55.291 55.803 0.050 0.000 0.785 592 Q CB 1.588 30.375 28.738 0.082 0.000 1.259 592 Q HN 1.387 nan 8.270 nan 0.000 0.452 593 V N 1.479 121.390 119.914 -0.004 0.000 2.966 593 V HA 1.004 5.126 4.120 0.004 0.000 0.317 593 V C -0.308 175.779 176.094 -0.012 0.000 1.070 593 V CA -0.015 62.272 62.300 -0.022 0.000 1.008 593 V CB 1.513 33.309 31.823 -0.046 0.000 1.070 593 V HN 0.964 nan 8.190 nan 0.000 0.457 594 S N 0.340 116.032 115.700 -0.014 0.000 2.656 594 S HA 0.740 5.212 4.470 0.004 0.000 0.273 594 S C 0.749 175.343 174.600 -0.010 0.000 1.168 594 S CA -0.146 58.051 58.200 -0.005 0.000 0.817 594 S CB 1.316 64.520 63.200 0.006 0.000 1.146 594 S HN 1.495 nan 8.310 nan 0.000 0.475 595 K N -0.189 120.209 120.400 -0.004 0.000 2.103 595 K HA 0.057 4.379 4.320 0.004 0.000 0.207 595 K C 2.398 178.993 176.600 -0.007 0.000 1.048 595 K CA 2.527 58.811 56.287 -0.005 0.000 0.930 595 K CB -2.136 30.364 32.500 -0.000 0.000 0.716 595 K HN 0.995 nan 8.250 nan 0.000 0.444 596 E N -0.245 119.953 120.200 -0.005 0.000 2.072 596 E HA 0.138 4.490 4.350 0.004 0.000 0.191 596 E C 1.158 177.750 176.600 -0.013 0.000 0.985 596 E CA 1.389 57.785 56.400 -0.006 0.000 0.801 596 E CB -0.026 29.673 29.700 -0.001 0.000 0.750 596 E HN 0.460 nan 8.360 nan 0.000 0.452 597 V N 1.965 121.869 119.914 -0.017 0.000 2.313 597 V HA 0.213 4.336 4.120 0.004 0.000 0.262 597 V C -2.036 174.033 176.094 -0.041 0.000 1.011 597 V CA -0.559 61.723 62.300 -0.030 0.000 0.858 597 V CB 1.432 33.239 31.823 -0.027 0.000 1.104 597 V HN 0.281 nan 8.190 nan 0.000 0.456 598 P HA 0.015 nan 4.420 nan 0.000 0.229 598 P C 0.317 177.572 177.300 -0.075 0.000 1.160 598 P CA 0.859 63.930 63.100 -0.048 0.000 0.777 598 P CB 0.706 32.384 31.700 -0.036 0.000 0.814 599 K N -0.194 120.143 120.400 -0.104 0.000 2.435 599 K HA 0.446 4.769 4.320 0.004 0.000 0.251 599 K C 0.083 176.526 176.600 -0.262 0.000 0.954 599 K CA -0.876 55.305 56.287 -0.176 0.000 0.820 599 K CB 2.299 34.710 32.500 -0.148 0.000 1.292 599 K HN -0.190 nan 8.250 nan 0.000 0.436 600 R N 0.932 121.132 120.500 -0.501 0.000 2.758 600 R HA 0.629 4.972 4.340 0.004 0.000 0.265 600 R C 0.206 176.031 176.300 -0.793 0.000 1.016 600 R CA -0.679 55.059 56.100 -0.603 0.000 1.040 600 R CB 0.918 30.835 30.300 -0.637 0.000 1.152 600 R HN 0.769 nan 8.270 nan 0.000 0.503 604 V N 1.592 121.433 119.914 -0.122 0.000 2.841 604 V HA 1.149 5.271 4.120 0.004 0.000 0.310 604 V C 0.105 176.084 176.094 -0.193 0.000 1.090 604 V CA 0.245 62.371 62.300 -0.290 0.000 0.930 604 V CB 1.177 32.792 31.823 -0.345 0.000 1.014 604 V HN 1.485 nan 8.190 nan 0.000 0.425 605 G N 1.995 110.683 108.800 -0.187 0.000 2.357 605 G HA2 0.384 4.346 3.960 0.004 0.000 0.289 605 G HA3 0.384 4.346 3.960 0.004 0.000 0.289 605 G C -0.728 174.360 174.900 0.313 0.000 1.302 605 G CA -0.180 45.032 45.100 0.186 0.000 0.936 605 G HN 1.120 nan 8.290 nan 0.000 0.513 606 T N 3.072 117.829 114.554 0.338 0.000 2.770 606 T HA 0.527 4.880 4.350 0.004 0.000 0.297 606 T C -1.284 173.683 174.700 0.443 0.000 0.997 606 T CA -0.769 61.558 62.100 0.378 0.000 0.949 606 T CB 1.849 70.902 68.868 0.308 0.000 0.941 606 T HN 0.271 nan 8.240 nan 0.000 0.457 607 P HA -0.263 nan 4.420 nan 0.000 0.224 607 P C 0.904 178.233 177.300 0.048 0.000 1.130 607 P CA 1.795 64.908 63.100 0.022 0.000 0.976 607 P CB -0.078 31.479 31.700 -0.238 0.000 0.781 608 Y N -3.476 116.990 120.300 0.278 0.000 2.403 608 Y HA -0.122 4.430 4.550 0.004 0.000 0.291 608 Y C 2.288 178.150 175.900 -0.064 0.000 1.143 608 Y CA 0.692 58.799 58.100 0.011 0.000 1.257 608 Y CB -0.830 37.444 38.460 -0.311 0.000 0.984 608 Y HN 0.202 nan 8.280 nan 0.000 0.550 609 W N -1.061 120.408 121.300 0.282 0.000 3.220 609 W HA 0.268 4.930 4.660 0.004 0.000 0.328 609 W C -0.091 176.580 176.519 0.253 0.000 1.205 609 W CA -0.197 57.293 57.345 0.240 0.000 1.773 609 W CB 0.040 29.603 29.460 0.171 0.000 1.086 609 W HN -0.000 nan 8.180 nan 0.000 0.622 610 M N 0.716 120.525 119.600 0.348 0.000 2.233 610 M HA 0.336 4.818 4.480 0.004 0.000 0.350 610 M C 0.683 176.948 176.300 -0.058 0.000 1.176 610 M CA -0.085 55.297 55.300 0.137 0.000 1.150 610 M CB 0.965 33.586 32.600 0.036 0.000 1.530 610 M HN -0.254 nan 8.290 nan 0.000 0.459 611 A N 4.344 127.006 122.820 -0.262 0.000 2.386 611 A HA 0.343 4.665 4.320 0.004 0.000 0.248 611 A C -1.817 175.363 177.584 -0.672 0.000 1.082 611 A CA -1.323 50.252 52.037 -0.771 0.000 0.789 611 A CB -0.333 18.381 19.000 -0.476 0.000 1.025 611 A HN 0.617 nan 8.150 nan 0.000 0.490 612 P HA -0.195 nan 4.420 nan 0.000 0.216 612 P C 1.295 178.398 177.300 -0.327 0.000 1.150 612 P CA 1.620 64.410 63.100 -0.516 0.000 0.837 612 P CB 0.057 31.432 31.700 -0.541 0.000 0.786 613 E N 0.021 120.034 120.200 -0.313 0.000 2.204 613 E HA -0.096 4.256 4.350 0.004 0.000 0.194 613 E C 1.783 178.293 176.600 -0.150 0.000 0.989 613 E CA 1.239 57.534 56.400 -0.174 0.000 0.824 613 E CB -1.335 28.300 29.700 -0.108 0.000 0.756 613 E HN 0.103 nan 8.360 nan 0.000 0.477 614 V N 1.771 121.507 119.914 -0.297 0.000 2.379 614 V HA -0.186 3.937 4.120 0.004 0.000 0.245 614 V C 2.600 178.595 176.094 -0.165 0.000 1.044 614 V CA 1.458 63.557 62.300 -0.336 0.000 1.036 614 V CB -0.448 31.041 31.823 -0.557 0.000 0.664 614 V HN 0.174 nan 8.190 nan 0.000 0.453 615 I N 0.329 120.791 120.570 -0.179 0.000 2.493 615 I HA -0.162 4.010 4.170 0.004 0.000 0.254 615 I C 2.192 178.252 176.117 -0.094 0.000 1.160 615 I CA 1.288 62.513 61.300 -0.126 0.000 1.445 615 I CB -0.291 37.627 38.000 -0.137 0.000 1.086 615 I HN 0.232 nan 8.210 nan 0.000 0.433 616 S N 0.415 116.057 115.700 -0.098 0.000 2.561 616 S HA 0.069 4.541 4.470 0.004 0.000 0.225 616 S C 0.634 175.215 174.600 -0.033 0.000 0.977 616 S CA -0.035 58.126 58.200 -0.066 0.000 0.926 616 S CB 0.020 63.177 63.200 -0.071 0.000 0.769 616 S HN 0.306 nan 8.310 nan 0.000 0.533 617 R N 0.291 120.783 120.500 -0.013 0.000 3.423 617 R HA -0.125 4.217 4.340 0.004 0.000 0.271 617 R C -0.896 175.426 176.300 0.037 0.000 1.093 617 R CA 0.335 56.452 56.100 0.027 0.000 0.730 617 R CB -2.610 27.693 30.300 0.005 0.000 1.190 617 R HN 0.399 nan 8.270 nan 0.000 0.437 618 L N 0.709 121.965 121.223 0.055 0.000 2.375 618 L HA 0.466 4.809 4.340 0.004 0.000 0.268 618 L C -1.671 175.259 176.870 0.099 0.000 1.058 618 L CA -2.252 52.618 54.840 0.049 0.000 0.803 618 L CB 0.798 42.871 42.059 0.023 0.000 1.212 618 L HN -0.193 nan 8.230 nan 0.000 0.451 619 P HA 0.060 nan 4.420 nan 0.000 0.264 619 P C -1.611 175.704 177.300 0.026 0.000 1.193 619 P CA 0.306 63.381 63.100 -0.041 0.000 0.763 619 P CB 0.140 31.807 31.700 -0.055 0.000 0.810 620 Y N 0.806 121.081 120.300 -0.041 0.000 2.609 620 Y HA 0.868 5.421 4.550 0.004 0.000 0.342 620 Y C 0.161 176.033 175.900 -0.047 0.000 1.058 620 Y CA -1.178 56.894 58.100 -0.047 0.000 1.055 620 Y CB 0.831 39.260 38.460 -0.053 0.000 1.292 620 Y HN 0.495 nan 8.280 nan 0.000 0.476 621 G N -0.336 108.561 108.800 0.161 0.000 3.257 621 G HA2 0.366 4.328 3.960 0.004 0.000 0.205 621 G HA3 0.366 4.328 3.960 0.004 0.000 0.205 621 G C 0.340 175.262 174.900 0.037 0.000 1.234 621 G CA -0.368 44.760 45.100 0.047 0.000 0.918 621 G HN 0.990 nan 8.290 nan 0.000 0.602 622 T N -1.298 113.173 114.554 -0.138 0.000 2.977 622 T HA -0.063 4.290 4.350 0.004 0.000 0.271 622 T C 1.659 176.174 174.700 -0.308 0.000 1.105 622 T CA 2.021 63.860 62.100 -0.435 0.000 1.116 622 T CB -0.211 68.144 68.868 -0.856 0.000 0.878 622 T HN 0.429 nan 8.240 nan 0.000 0.509 623 E N 1.831 121.971 120.200 -0.101 0.000 2.209 623 E HA -0.068 4.285 4.350 0.004 0.000 0.196 623 E C 2.441 179.075 176.600 0.056 0.000 0.993 623 E CA 1.118 57.517 56.400 -0.001 0.000 0.819 623 E CB -0.856 28.859 29.700 0.024 0.000 0.745 623 E HN 0.676 nan 8.360 nan 0.000 0.477 624 V N -0.465 119.469 119.914 0.035 0.000 2.490 624 V HA -0.249 3.873 4.120 0.004 0.000 0.250 624 V C 1.424 177.598 176.094 0.132 0.000 1.061 624 V CA 2.034 64.352 62.300 0.030 0.000 1.064 624 V CB -0.365 31.385 31.823 -0.122 0.000 0.670 624 V HN 0.008 nan 8.190 nan 0.000 0.461 625 D N 0.655 121.145 120.400 0.150 0.000 2.178 625 D HA -0.053 4.589 4.640 0.004 0.000 0.202 625 D C 2.133 178.544 176.300 0.185 0.000 0.974 625 D CA 1.330 55.453 54.000 0.206 0.000 0.841 625 D CB -0.089 40.913 40.800 0.337 0.000 0.953 625 D HN 0.447 nan 8.370 nan 0.000 0.478 626 I N 0.145 120.825 120.570 0.183 0.000 2.315 626 I HA -0.188 3.984 4.170 0.004 0.000 0.248 626 I C 2.333 178.510 176.117 0.100 0.000 1.117 626 I CA 0.592 61.959 61.300 0.112 0.000 1.404 626 I CB -1.113 36.939 38.000 0.087 0.000 1.071 626 I HN 0.260 nan 8.210 nan 0.000 0.419 627 W N 2.228 123.525 121.300 -0.005 0.000 2.379 627 W HA -0.190 4.472 4.660 0.003 0.000 0.307 627 W C 2.500 179.034 176.519 0.025 0.000 1.200 627 W CA 1.729 59.068 57.345 -0.010 0.000 1.297 627 W CB -0.350 29.103 29.460 -0.011 0.000 1.140 627 W HN 0.085 nan 8.180 nan 0.000 0.507 628 S N 1.421 117.330 115.700 0.349 0.000 2.370 628 S HA -0.239 4.233 4.470 0.004 0.000 0.226 628 S C 1.738 176.440 174.600 0.171 0.000 1.033 628 S CA 1.551 59.941 58.200 0.317 0.000 1.011 628 S CB -0.926 62.451 63.200 0.295 0.000 0.852 628 S HN 0.270 nan 8.310 nan 0.000 0.457 629 L N 2.361 123.632 121.223 0.079 0.000 2.012 629 L HA -0.048 4.295 4.340 0.004 0.000 0.210 629 L C 2.282 179.128 176.870 -0.040 0.000 1.073 629 L CA 2.208 57.060 54.840 0.021 0.000 0.748 629 L CB -1.435 40.626 42.059 0.003 0.000 0.891 629 L HN 0.301 nan 8.230 nan 0.000 0.431 630 G N -0.033 108.674 108.800 -0.155 0.000 2.440 630 G HA2 -0.252 3.711 3.960 0.004 0.000 0.218 630 G HA3 -0.252 3.711 3.960 0.004 0.000 0.218 630 G C 1.531 176.270 174.900 -0.268 0.000 1.154 630 G CA 1.038 45.971 45.100 -0.279 0.000 0.767 630 G HN 0.409 nan 8.290 nan 0.000 0.552 631 I N 0.572 120.993 120.570 -0.249 0.000 2.286 631 I HA -0.084 4.088 4.170 0.004 0.000 0.248 631 I C 2.619 178.696 176.117 -0.067 0.000 1.115 631 I CA 1.052 62.226 61.300 -0.210 0.000 1.392 631 I CB -0.887 37.013 38.000 -0.168 0.000 1.065 631 I HN 0.270 nan 8.210 nan 0.000 0.418 632 M N 0.228 119.895 119.600 0.112 0.000 2.229 632 M HA -0.142 4.340 4.480 0.004 0.000 0.264 632 M C 2.164 178.482 176.300 0.030 0.000 1.063 632 M CA 1.318 56.707 55.300 0.149 0.000 1.114 632 M CB 0.089 32.771 32.600 0.137 0.000 1.387 632 M HN -0.020 nan 8.290 nan 0.000 0.420 633 V N 0.687 120.593 119.914 -0.014 0.000 2.343 633 V HA -0.291 3.831 4.120 0.004 0.000 0.247 633 V C 2.202 178.247 176.094 -0.081 0.000 1.051 633 V CA 1.767 64.050 62.300 -0.028 0.000 1.036 633 V CB -0.649 31.161 31.823 -0.022 0.000 0.654 633 V HN 0.511 nan 8.190 nan 0.000 0.451 634 I N -0.304 120.185 120.570 -0.134 0.000 2.315 634 I HA -0.221 3.951 4.170 0.004 0.000 0.248 634 I C 2.558 178.584 176.117 -0.151 0.000 1.117 634 I CA 1.432 62.632 61.300 -0.167 0.000 1.404 634 I CB -0.405 37.456 38.000 -0.232 0.000 1.071 634 I HN 0.394 nan 8.210 nan 0.000 0.419 635 E N 0.663 120.786 120.200 -0.129 0.000 2.070 635 E HA -0.263 4.089 4.350 0.004 0.000 0.197 635 E C 2.282 178.836 176.600 -0.077 0.000 1.004 635 E CA 1.511 57.846 56.400 -0.109 0.000 0.805 635 E CB -0.130 29.561 29.700 -0.015 0.000 0.744 635 E HN 0.497 nan 8.360 nan 0.000 0.451 636 M N -0.071 119.502 119.600 -0.046 0.000 2.394 636 M HA -0.086 4.396 4.480 0.004 0.000 0.264 636 M C 2.061 178.335 176.300 -0.043 0.000 1.073 636 M CA 0.994 56.276 55.300 -0.030 0.000 1.111 636 M CB 0.004 32.604 32.600 -0.000 0.000 1.401 636 M HN 0.128 nan 8.290 nan 0.000 0.448 637 I N -0.443 120.086 120.570 -0.067 0.000 2.385 637 I HA -0.169 4.003 4.170 0.004 0.000 0.244 637 I C 1.344 177.411 176.117 -0.084 0.000 1.089 637 I CA 0.951 62.206 61.300 -0.076 0.000 1.410 637 I CB -0.125 37.817 38.000 -0.097 0.000 1.117 637 I HN 0.144 nan 8.210 nan 0.000 0.429 638 D N -0.207 120.131 120.400 -0.103 0.000 2.379 638 D HA 0.163 4.805 4.640 0.004 0.000 0.208 638 D C 1.548 177.786 176.300 -0.104 0.000 1.065 638 D CA 0.947 54.884 54.000 -0.105 0.000 0.848 638 D CB 1.104 41.830 40.800 -0.124 0.000 0.949 638 D HN 0.417 nan 8.370 nan 0.000 0.509 639 G N 0.849 109.583 108.800 -0.110 0.000 2.234 639 G HA2 -0.238 3.725 3.960 0.004 0.000 0.235 639 G HA3 -0.238 3.725 3.960 0.004 0.000 0.235 639 G C 0.312 175.113 174.900 -0.165 0.000 0.997 639 G CA 0.009 45.041 45.100 -0.113 0.000 0.623 639 G HN 0.380 nan 8.290 nan 0.000 0.514 640 E N 0.369 120.435 120.200 -0.225 0.000 2.413 640 E HA 0.457 4.809 4.350 0.004 0.000 0.277 640 E C -2.834 173.489 176.600 -0.462 0.000 0.958 640 E CA -1.907 54.244 56.400 -0.414 0.000 0.779 640 E CB 3.132 32.658 29.700 -0.290 0.000 1.278 640 E HN 0.124 nan 8.360 nan 0.000 0.456 641 P HA 0.197 nan 4.420 nan 0.000 0.274 641 P C -2.639 174.380 177.300 -0.469 0.000 1.246 641 P CA -1.504 61.193 63.100 -0.672 0.000 0.795 641 P CB -0.324 30.666 31.700 -1.182 0.000 1.006 642 P HA -0.044 nan 4.420 nan 0.000 0.267 642 P C -0.483 176.600 177.300 -0.362 0.000 1.200 642 P CA 0.675 63.435 63.100 -0.567 0.000 0.772 642 P CB -0.405 30.782 31.700 -0.854 0.000 0.855 643 Y N -1.192 119.139 120.300 0.053 0.000 4.604 643 Y HA -0.228 4.325 4.550 0.004 0.000 0.230 643 Y C 1.195 177.201 175.900 0.178 0.000 1.066 643 Y CA 0.005 58.182 58.100 0.128 0.000 1.990 643 Y CB -3.362 35.202 38.460 0.174 0.000 1.619 643 Y HN 0.296 nan 8.280 nan 0.000 0.649 644 F N 2.581 122.448 119.950 -0.139 0.000 2.365 644 F HA -0.104 4.425 4.527 0.004 0.000 0.300 644 F C 1.958 177.643 175.800 -0.193 0.000 1.090 644 F CA 1.727 59.443 58.000 -0.473 0.000 1.408 644 F CB -0.154 38.541 39.000 -0.508 0.000 1.060 644 F HN 0.372 nan 8.300 nan 0.000 0.534 645 N N 0.189 118.898 118.700 0.015 0.000 2.550 645 N HA -0.119 4.623 4.740 0.004 0.000 0.186 645 N C -0.092 175.431 175.510 0.021 0.000 1.110 645 N CA 0.474 53.515 53.050 -0.015 0.000 0.912 645 N CB -0.474 38.029 38.487 0.028 0.000 0.968 645 N HN 0.377 nan 8.380 nan 0.000 0.448 646 E N 0.501 120.767 120.200 0.110 0.000 2.232 646 E HA 0.436 4.788 4.350 0.004 0.000 0.264 646 E C -2.580 174.115 176.600 0.159 0.000 0.973 646 E CA -2.370 54.103 56.400 0.121 0.000 0.849 646 E CB 0.965 30.747 29.700 0.137 0.000 1.198 646 E HN 0.085 nan 8.360 nan 0.000 0.407 647 P HA -0.019 nan 4.420 nan 0.000 0.269 647 P C -2.000 175.319 177.300 0.032 0.000 1.209 647 P CA -0.955 62.185 63.100 0.067 0.000 0.776 647 P CB 0.098 31.809 31.700 0.018 0.000 0.876 648 P HA -0.137 nan 4.420 nan 0.000 0.215 648 P C 1.423 178.581 177.300 -0.237 0.000 1.153 648 P CA 1.600 64.511 63.100 -0.314 0.000 0.853 648 P CB -0.045 31.544 31.700 -0.185 0.000 0.788 649 L N -0.731 120.423 121.223 -0.116 0.000 2.141 649 L HA -0.138 4.205 4.340 0.004 0.000 0.209 649 L C 3.076 179.892 176.870 -0.091 0.000 1.094 649 L CA 1.312 56.096 54.840 -0.092 0.000 0.763 649 L CB -0.844 41.181 42.059 -0.057 0.000 0.908 649 L HN 0.040 nan 8.230 nan 0.000 0.437 650 Q N 0.064 119.818 119.800 -0.076 0.000 2.046 650 Q HA -0.194 4.149 4.340 0.004 0.000 0.200 650 Q C 2.343 178.275 176.000 -0.115 0.000 0.975 650 Q CA 1.610 57.366 55.803 -0.078 0.000 0.836 650 Q CB -0.040 28.671 28.738 -0.046 0.000 0.896 650 Q HN 0.491 nan 8.270 nan 0.000 0.428 651 A N 0.713 123.477 122.820 -0.093 0.000 1.908 651 A HA -0.225 4.097 4.320 0.004 0.000 0.218 651 A C 2.069 179.586 177.584 -0.112 0.000 1.181 651 A CA 1.750 53.744 52.037 -0.072 0.000 0.627 651 A CB -0.618 18.412 19.000 0.051 0.000 0.818 651 A HN 0.488 nan 8.150 nan 0.000 0.445 652 M N -0.841 118.679 119.600 -0.134 0.000 2.149 652 M HA -0.227 4.256 4.480 0.004 0.000 0.261 652 M C 2.749 178.987 176.300 -0.102 0.000 1.064 652 M CA 1.901 57.139 55.300 -0.104 0.000 1.102 652 M CB -0.412 32.122 32.600 -0.110 0.000 1.369 652 M HN 0.580 nan 8.290 nan 0.000 0.408 653 R N 0.794 121.225 120.500 -0.115 0.000 2.096 653 R HA -0.076 4.266 4.340 0.004 0.000 0.235 653 R C 1.895 178.116 176.300 -0.132 0.000 1.127 653 R CA 1.815 57.849 56.100 -0.110 0.000 0.968 653 R CB -1.361 28.878 30.300 -0.101 0.000 0.861 653 R HN 0.487 nan 8.270 nan 0.000 0.440 654 R N -0.330 120.045 120.500 -0.209 0.000 2.090 654 R HA 0.121 4.463 4.340 0.004 0.000 0.228 654 R C 2.395 178.619 176.300 -0.127 0.000 1.110 654 R CA 1.420 57.348 56.100 -0.287 0.000 0.973 654 R CB -0.423 29.430 30.300 -0.745 0.000 0.869 654 R HN 0.443 nan 8.270 nan 0.000 0.440 655 I N 0.527 121.074 120.570 -0.038 0.000 2.226 655 I HA -0.280 3.892 4.170 0.004 0.000 0.245 655 I C 2.804 178.898 176.117 -0.038 0.000 1.100 655 I CA 1.276 62.631 61.300 0.091 0.000 1.374 655 I CB -0.270 37.788 38.000 0.097 0.000 1.057 655 I HN 0.104 nan 8.210 nan 0.000 0.413 656 R N 0.599 121.047 120.500 -0.086 0.000 2.092 656 R HA -0.165 4.177 4.340 0.004 0.000 0.231 656 R C 1.027 177.279 176.300 -0.080 0.000 1.119 656 R CA 1.817 57.851 56.100 -0.111 0.000 0.970 656 R CB 0.026 30.265 30.300 -0.102 0.000 0.864 656 R HN 0.316 nan 8.270 nan 0.000 0.440 657 D N -0.844 119.520 120.400 -0.059 0.000 2.454 657 D HA 0.139 4.782 4.640 0.004 0.000 0.214 657 D C -0.088 176.202 176.300 -0.017 0.000 1.088 657 D CA 0.213 54.188 54.000 -0.042 0.000 0.855 657 D CB 0.845 41.615 40.800 -0.050 0.000 1.025 657 D HN 0.009 nan 8.370 nan 0.000 0.502 658 S N 0.080 115.783 115.700 0.004 0.000 2.722 658 S HA 0.472 4.944 4.470 0.004 0.000 0.292 658 S C 0.457 175.109 174.600 0.087 0.000 1.135 658 S CA -0.739 57.485 58.200 0.040 0.000 1.003 658 S CB 1.649 64.879 63.200 0.049 0.000 1.067 658 S HN 0.017 nan 8.310 nan 0.000 0.546 659 L N 1.979 123.256 121.223 0.090 0.000 2.482 659 L HA 0.205 4.547 4.340 0.004 0.000 0.273 659 L C -2.078 174.890 176.870 0.164 0.000 1.228 659 L CA -1.478 53.426 54.840 0.106 0.000 0.827 659 L CB -0.421 41.683 42.059 0.075 0.000 1.099 659 L HN 0.372 nan 8.230 nan 0.000 0.494 660 P HA 0.052 nan 4.420 nan 0.000 0.267 660 P C -2.418 174.935 177.300 0.088 0.000 1.200 660 P CA -0.738 62.485 63.100 0.205 0.000 0.772 660 P CB -0.308 31.458 31.700 0.110 0.000 0.855 661 P HA 0.200 nan 4.420 nan 0.000 0.274 661 P C -0.476 176.746 177.300 -0.130 0.000 1.231 661 P CA 0.028 63.084 63.100 -0.072 0.000 0.790 661 P CB 1.064 32.630 31.700 -0.222 0.000 0.951 662 R N 0.439 120.870 120.500 -0.116 0.000 2.873 662 R HA 0.545 4.888 4.340 0.004 0.000 0.264 662 R C 0.042 176.262 176.300 -0.133 0.000 1.026 662 R CA -1.311 54.721 56.100 -0.114 0.000 1.002 662 R CB 1.185 31.446 30.300 -0.064 0.000 1.174 662 R HN 0.353 nan 8.270 nan 0.000 0.488 663 V N -0.616 119.223 119.914 -0.125 0.000 3.237 663 V HA 0.056 4.178 4.120 0.004 0.000 0.305 663 V C 1.152 177.191 176.094 -0.092 0.000 1.096 663 V CA -0.163 62.063 62.300 -0.123 0.000 1.130 663 V CB 0.568 32.318 31.823 -0.120 0.000 1.048 663 V HN 0.719 nan 8.190 nan 0.000 0.484 664 K N 0.088 120.434 120.400 -0.090 0.000 2.057 664 K HA 0.008 4.331 4.320 0.004 0.000 0.206 664 K C 0.131 176.709 176.600 -0.037 0.000 1.050 664 K CA 1.651 57.902 56.287 -0.061 0.000 0.935 664 K CB -0.037 32.426 32.500 -0.061 0.000 0.715 664 K HN 0.806 nan 8.250 nan 0.000 0.439 665 D N 0.613 120.972 120.400 -0.069 0.000 2.408 665 D HA 0.116 4.758 4.640 0.004 0.000 0.261 665 D C 0.777 177.004 176.300 -0.121 0.000 1.190 665 D CA -0.071 53.881 54.000 -0.080 0.000 0.910 665 D CB 1.366 42.041 40.800 -0.207 0.000 1.097 665 D HN -0.042 nan 8.370 nan 0.000 0.522 666 L N 1.478 122.707 121.223 0.010 0.000 2.081 666 L HA -0.235 4.108 4.340 0.004 0.000 0.212 666 L C 2.486 179.363 176.870 0.011 0.000 1.080 666 L CA 1.209 56.052 54.840 0.006 0.000 0.754 666 L CB -0.406 41.678 42.059 0.042 0.000 0.893 666 L HN 0.532 nan 8.230 nan 0.000 0.433 667 H N -0.270 118.788 119.070 -0.021 0.000 2.546 667 H HA -0.070 4.488 4.556 0.004 0.000 0.277 667 H C 1.209 176.528 175.328 -0.015 0.000 1.004 667 H CA 0.686 56.725 56.048 -0.015 0.000 1.231 667 H CB -0.203 29.553 29.762 -0.011 0.000 1.382 667 H HN 0.357 nan 8.280 nan 0.000 0.580 668 K N 1.036 121.197 120.400 -0.398 0.000 2.410 668 K HA 0.277 4.600 4.320 0.004 0.000 0.200 668 K C -0.429 176.085 176.600 -0.143 0.000 1.023 668 K CA -0.106 56.010 56.287 -0.284 0.000 1.149 668 K CB 1.245 33.527 32.500 -0.364 0.000 0.859 668 K HN 0.008 nan 8.250 nan 0.000 0.514 669 V N 1.558 121.408 119.914 -0.106 0.000 2.604 669 V HA 0.131 4.254 4.120 0.004 0.000 0.305 669 V C 0.212 176.280 176.094 -0.044 0.000 1.043 669 V CA -1.129 61.124 62.300 -0.078 0.000 0.888 669 V CB 1.767 33.532 31.823 -0.098 0.000 0.995 669 V HN 0.267 nan 8.190 nan 0.000 0.429 670 S N 3.131 118.816 115.700 -0.025 0.000 2.576 670 S HA 0.084 4.557 4.470 0.004 0.000 0.272 670 S C 1.294 175.896 174.600 0.004 0.000 1.352 670 S CA 0.284 58.488 58.200 0.006 0.000 1.021 670 S CB 0.975 64.200 63.200 0.042 0.000 0.887 670 S HN 0.685 nan 8.310 nan 0.000 0.542 671 S N 0.913 116.628 115.700 0.026 0.000 2.370 671 S HA -0.118 4.354 4.470 0.004 0.000 0.226 671 S C 1.829 176.464 174.600 0.058 0.000 1.033 671 S CA 1.076 59.297 58.200 0.034 0.000 1.011 671 S CB -0.623 62.600 63.200 0.038 0.000 0.852 671 S HN 0.644 nan 8.310 nan 0.000 0.457 672 V N 1.558 121.526 119.914 0.090 0.000 2.427 672 V HA -0.071 4.052 4.120 0.004 0.000 0.248 672 V C 2.039 178.207 176.094 0.122 0.000 1.051 672 V CA 1.409 63.818 62.300 0.182 0.000 1.048 672 V CB -0.265 31.688 31.823 0.217 0.000 0.666 672 V HN 0.421 nan 8.190 nan 0.000 0.456 673 L N 0.372 121.541 121.223 -0.089 0.000 2.109 673 L HA -0.031 4.311 4.340 0.004 0.000 0.207 673 L C 2.545 179.268 176.870 -0.244 0.000 1.086 673 L CA 1.802 56.353 54.840 -0.480 0.000 0.760 673 L CB -0.948 40.785 42.059 -0.544 0.000 0.910 673 L HN 0.226 nan 8.230 nan 0.000 0.437 674 R N -0.574 119.855 120.500 -0.119 0.000 2.091 674 R HA -0.125 4.218 4.340 0.004 0.000 0.238 674 R C 2.168 178.438 176.300 -0.049 0.000 1.136 674 R CA 1.275 57.326 56.100 -0.082 0.000 0.959 674 R CB -0.960 29.312 30.300 -0.046 0.000 0.856 674 R HN 0.570 nan 8.270 nan 0.000 0.437 675 G N 0.415 109.229 108.800 0.024 0.000 2.402 675 G HA2 -0.288 3.675 3.960 0.004 0.000 0.216 675 G HA3 -0.288 3.675 3.960 0.004 0.000 0.216 675 G C 1.218 176.131 174.900 0.021 0.000 1.162 675 G CA 0.287 45.441 45.100 0.091 0.000 0.777 675 G HN 0.244 nan 8.290 nan 0.000 0.539 676 F N 0.763 120.506 119.950 -0.344 0.000 2.095 676 F HA -0.026 4.503 4.527 0.003 0.000 0.298 676 F C 2.312 177.885 175.800 -0.377 0.000 1.104 676 F CA 1.205 58.805 58.000 -0.668 0.000 1.232 676 F CB -0.318 38.234 39.000 -0.747 0.000 0.987 676 F HN 0.103 nan 8.300 nan 0.000 0.475 677 L N 0.679 121.759 121.223 -0.239 0.000 2.046 677 L HA -0.202 4.140 4.340 0.004 0.000 0.208 677 L C 1.879 178.587 176.870 -0.270 0.000 1.077 677 L CA 1.908 56.575 54.840 -0.289 0.000 0.747 677 L CB -1.167 40.765 42.059 -0.212 0.000 0.896 677 L HN 0.062 nan 8.230 nan 0.000 0.432 678 D N -0.771 119.520 120.400 -0.182 0.000 2.218 678 D HA -0.162 4.480 4.640 0.004 0.000 0.204 678 D C 2.228 178.452 176.300 -0.126 0.000 0.976 678 D CA 1.113 55.036 54.000 -0.127 0.000 0.853 678 D CB -0.054 40.709 40.800 -0.061 0.000 0.939 678 D HN 0.360 nan 8.370 nan 0.000 0.481 679 L N -0.586 120.531 121.223 -0.176 0.000 2.418 679 L HA 0.078 4.420 4.340 0.004 0.000 0.218 679 L C 2.208 178.972 176.870 -0.178 0.000 1.125 679 L CA 0.377 55.128 54.840 -0.148 0.000 0.835 679 L CB -0.053 41.918 42.059 -0.146 0.000 0.953 679 L HN 0.007 nan 8.230 nan 0.000 0.454 680 M N -1.102 118.333 119.600 -0.276 0.000 2.556 680 M HA 0.050 4.533 4.480 0.004 0.000 0.264 680 M C 0.778 176.948 176.300 -0.216 0.000 1.163 680 M CA 0.809 55.956 55.300 -0.256 0.000 1.186 680 M CB 0.319 32.688 32.600 -0.384 0.000 1.321 680 M HN 0.049 nan 8.290 nan 0.000 0.485 681 L N 2.076 123.099 121.223 -0.332 0.000 2.648 681 L HA 0.229 4.572 4.340 0.004 0.000 0.238 681 L C -0.891 175.935 176.870 -0.074 0.000 1.316 681 L CA -0.554 53.971 54.840 -0.526 0.000 1.241 681 L CB -0.389 41.261 42.059 -0.681 0.000 1.499 681 L HN -0.045 nan 8.230 nan 0.000 0.411 682 V N 0.955 120.979 119.914 0.184 0.000 2.417 682 V HA 0.280 4.402 4.120 0.004 0.000 0.291 682 V C 1.120 177.423 176.094 0.350 0.000 1.024 682 V CA -0.564 61.866 62.300 0.216 0.000 0.861 682 V CB 1.877 33.762 31.823 0.103 0.000 0.985 682 V HN 0.543 nan 8.190 nan 0.000 0.436 683 R N 1.673 122.326 120.500 0.256 0.000 2.066 683 R HA -0.075 4.268 4.340 0.004 0.000 0.232 683 R C 0.745 177.056 176.300 0.019 0.000 1.131 683 R CA 0.900 57.060 56.100 0.101 0.000 0.955 683 R CB 0.136 30.469 30.300 0.056 0.000 0.851 683 R HN 0.685 nan 8.270 nan 0.000 0.432 684 E N 1.580 121.803 120.200 0.040 0.000 2.220 684 E HA 0.030 4.382 4.350 0.004 0.000 0.272 684 E C -1.993 174.625 176.600 0.031 0.000 1.099 684 E CA -2.228 54.183 56.400 0.019 0.000 0.907 684 E CB 1.164 30.877 29.700 0.022 0.000 1.022 684 E HN -0.092 nan 8.360 nan 0.000 0.428 685 P HA -0.193 nan 4.420 nan 0.000 0.216 685 P C 0.988 178.305 177.300 0.029 0.000 1.150 685 P CA 1.663 64.779 63.100 0.027 0.000 0.843 685 P CB 0.090 31.798 31.700 0.014 0.000 0.787 686 S N -1.482 114.231 115.700 0.022 0.000 2.474 686 S HA -0.124 4.348 4.470 0.004 0.000 0.235 686 S C 1.654 176.269 174.600 0.025 0.000 0.997 686 S CA 0.808 59.020 58.200 0.020 0.000 0.949 686 S CB -0.818 62.391 63.200 0.015 0.000 0.766 686 S HN 0.112 nan 8.310 nan 0.000 0.517 687 Q N 0.431 120.249 119.800 0.030 0.000 2.282 687 Q HA 0.309 4.651 4.340 0.004 0.000 0.206 687 Q C 0.499 176.520 176.000 0.036 0.000 0.878 687 Q CA 0.018 55.840 55.803 0.032 0.000 0.944 687 Q CB 0.121 28.878 28.738 0.032 0.000 1.100 687 Q HN 0.603 nan 8.270 nan 0.000 0.509 688 R N 0.686 121.213 120.500 0.044 0.000 2.441 688 R HA 0.436 4.779 4.340 0.004 0.000 0.284 688 R C -0.380 175.937 176.300 0.028 0.000 1.070 688 R CA -0.047 56.081 56.100 0.046 0.000 1.047 688 R CB 0.712 31.060 30.300 0.080 0.000 1.016 688 R HN 0.039 nan 8.270 nan 0.000 0.477 689 A N 2.488 125.310 122.820 0.004 0.000 2.483 689 A HA 0.139 4.462 4.320 0.004 0.000 0.238 689 A C 0.244 177.842 177.584 0.024 0.000 1.070 689 A CA 0.087 52.127 52.037 0.004 0.000 0.770 689 A CB 0.179 19.156 19.000 -0.038 0.000 1.008 689 A HN 0.843 nan 8.150 nan 0.000 0.497 690 T N -1.047 113.534 114.554 0.046 0.000 2.902 690 T HA 0.555 4.907 4.350 0.004 0.000 0.280 690 T C 1.294 176.045 174.700 0.084 0.000 0.992 690 T CA -0.100 62.045 62.100 0.075 0.000 1.015 690 T CB 1.344 70.257 68.868 0.076 0.000 1.044 690 T HN 1.243 nan 8.240 nan 0.000 0.520 691 A N 0.320 123.213 122.820 0.122 0.000 1.908 691 A HA -0.150 4.173 4.320 0.004 0.000 0.218 691 A C 2.408 180.045 177.584 0.088 0.000 1.181 691 A CA 2.034 54.124 52.037 0.090 0.000 0.627 691 A CB -1.270 17.759 19.000 0.050 0.000 0.818 691 A HN 1.004 nan 8.150 nan 0.000 0.445 692 Q N -0.352 119.502 119.800 0.089 0.000 2.077 692 Q HA -0.279 4.064 4.340 0.004 0.000 0.206 692 Q C 1.941 177.995 176.000 0.090 0.000 0.989 692 Q CA 2.187 58.040 55.803 0.083 0.000 0.853 692 Q CB -0.196 28.587 28.738 0.074 0.000 0.907 692 Q HN 0.796 nan 8.270 nan 0.000 0.418 693 E N 0.120 120.373 120.200 0.088 0.000 2.077 693 E HA -0.163 4.190 4.350 0.004 0.000 0.193 693 E C 2.130 178.813 176.600 0.139 0.000 0.989 693 E CA 1.188 57.646 56.400 0.097 0.000 0.800 693 E CB -0.061 29.686 29.700 0.079 0.000 0.746 693 E HN 0.383 nan 8.360 nan 0.000 0.452 694 L N 0.657 121.962 121.223 0.137 0.000 2.141 694 L HA -0.166 4.176 4.340 0.004 0.000 0.209 694 L C 2.324 179.377 176.870 0.304 0.000 1.094 694 L CA 0.618 55.589 54.840 0.218 0.000 0.763 694 L CB -0.274 41.850 42.059 0.109 0.000 0.908 694 L HN 0.178 nan 8.230 nan 0.000 0.437 695 L N -0.319 121.023 121.223 0.198 0.000 2.187 695 L HA -0.159 4.184 4.340 0.004 0.000 0.213 695 L C 2.256 179.215 176.870 0.148 0.000 1.100 695 L CA 1.213 56.150 54.840 0.161 0.000 0.765 695 L CB -0.734 41.392 42.059 0.111 0.000 0.904 695 L HN 0.340 nan 8.230 nan 0.000 0.437 696 G N -2.816 106.076 108.800 0.154 0.000 3.042 696 G HA2 -0.090 3.873 3.960 0.004 0.000 0.212 696 G HA3 -0.090 3.873 3.960 0.004 0.000 0.212 696 G C 0.548 175.532 174.900 0.139 0.000 1.166 696 G CA -0.314 44.857 45.100 0.117 0.000 0.767 696 G HN 0.263 nan 8.290 nan 0.000 0.546 697 H N 1.491 120.653 119.070 0.154 0.000 2.848 697 H HA 0.094 4.653 4.556 0.004 0.000 0.341 697 H C -1.208 174.193 175.328 0.121 0.000 1.060 697 H CA -1.219 54.944 56.048 0.193 0.000 1.444 697 H CB 2.125 32.129 29.762 0.403 0.000 1.446 697 H HN -0.029 nan 8.280 nan 0.000 0.583 698 P HA -0.201 nan 4.420 nan 0.000 0.218 698 P C 1.563 178.928 177.300 0.109 0.000 1.148 698 P CA 0.852 63.923 63.100 -0.047 0.000 0.822 698 P CB -0.201 31.425 31.700 -0.123 0.000 0.784 699 F N 1.032 121.114 119.950 0.220 0.000 2.154 699 F HA -0.180 4.349 4.527 0.004 0.000 0.301 699 F C 1.928 177.624 175.800 -0.173 0.000 1.087 699 F CA 1.424 59.403 58.000 -0.035 0.000 1.274 699 F CB -0.977 37.826 39.000 -0.327 0.000 1.009 699 F HN -0.237 nan 8.300 nan 0.000 0.485 700 L N -0.210 120.846 121.223 -0.278 0.000 2.478 700 L HA -0.112 4.231 4.340 0.004 0.000 0.223 700 L C 2.040 178.752 176.870 -0.263 0.000 1.140 700 L CA 0.718 55.335 54.840 -0.371 0.000 0.842 700 L CB -0.629 41.353 42.059 -0.129 0.000 0.953 700 L HN 0.076 nan 8.230 nan 0.000 0.452 701 K N 0.381 120.676 120.400 -0.176 0.000 2.442 701 K HA -0.064 4.258 4.320 0.004 0.000 0.198 701 K C 1.743 178.238 176.600 -0.174 0.000 1.042 701 K CA 0.765 56.973 56.287 -0.133 0.000 0.958 701 K CB 0.003 32.457 32.500 -0.077 0.000 0.766 701 K HN 0.346 nan 8.250 nan 0.000 0.474 702 L N 0.678 121.729 121.223 -0.287 0.000 2.552 702 L HA 0.069 4.411 4.340 0.004 0.000 0.227 702 L C 0.928 177.626 176.870 -0.287 0.000 1.146 702 L CA -0.537 54.129 54.840 -0.290 0.000 0.858 702 L CB -0.387 41.446 42.059 -0.377 0.000 0.969 702 L HN 0.042 nan 8.230 nan 0.000 0.451 703 A N 0.432 123.073 122.820 -0.298 0.000 2.483 703 A HA 0.464 4.787 4.320 0.004 0.000 0.238 703 A C 0.629 178.129 177.584 -0.140 0.000 1.070 703 A CA 0.545 52.449 52.037 -0.222 0.000 0.770 703 A CB 0.082 18.970 19.000 -0.187 0.000 1.008 703 A HN 0.265 nan 8.150 nan 0.000 0.497 704 G N 0.828 109.562 108.800 -0.110 0.000 2.932 704 G HA2 0.739 4.701 3.960 0.004 0.000 0.283 704 G HA3 0.739 4.701 3.960 0.004 0.000 0.283 704 G C -2.740 172.124 174.900 -0.060 0.000 1.336 704 G CA -1.349 43.705 45.100 -0.077 0.000 1.056 704 G HN 0.646 nan 8.290 nan 0.000 0.522 705 P HA 0.300 nan 4.420 nan 0.000 0.276 705 P C -2.149 175.129 177.300 -0.036 0.000 1.261 705 P CA -1.306 61.771 63.100 -0.038 0.000 0.800 705 P CB 1.328 33.008 31.700 -0.033 0.000 1.066 706 P HA -0.193 nan 4.420 nan 0.000 0.217 706 P C 1.740 179.023 177.300 -0.028 0.000 1.148 706 P CA 1.967 65.050 63.100 -0.029 0.000 0.828 706 P CB -0.443 31.241 31.700 -0.027 0.000 0.783 707 S N -0.713 114.971 115.700 -0.027 0.000 2.440 707 S HA -0.238 4.234 4.470 0.004 0.000 0.238 707 S C 2.092 176.677 174.600 -0.025 0.000 1.010 707 S CA 1.418 59.603 58.200 -0.025 0.000 0.972 707 S CB -2.063 61.123 63.200 -0.024 0.000 0.774 707 S HN 0.450 nan 8.310 nan 0.000 0.501 708 C N 0.309 119.592 119.300 -0.029 0.000 2.481 708 C HA 0.337 4.799 4.460 0.004 0.000 0.275 708 C C 2.270 177.245 174.990 -0.026 0.000 1.419 708 C CA -0.411 58.590 59.018 -0.029 0.000 1.773 708 C CB -1.370 26.348 27.740 -0.037 0.000 1.862 708 C HN 0.505 nan 8.230 nan 0.000 0.530 709 I N 1.307 121.861 120.570 -0.026 0.000 2.703 709 I HA -0.021 4.151 4.170 0.004 0.000 0.259 709 I C 2.717 178.822 176.117 -0.020 0.000 1.151 709 I CA 0.919 62.206 61.300 -0.022 0.000 1.470 709 I CB -1.108 36.878 38.000 -0.023 0.000 1.112 709 I HN 0.202 nan 8.210 nan 0.000 0.437 710 V N 2.645 122.546 119.914 -0.022 0.000 2.324 710 V HA -0.194 3.929 4.120 0.004 0.000 0.250 710 V C -0.247 175.836 176.094 -0.018 0.000 1.060 710 V CA 2.184 64.471 62.300 -0.021 0.000 1.042 710 V CB -1.978 29.831 31.823 -0.023 0.000 0.650 710 V HN 0.283 nan 8.190 nan 0.000 0.450 711 P HA -0.086 nan 4.420 nan 0.000 0.225 711 P C 1.628 178.923 177.300 -0.009 0.000 1.148 711 P CA 1.129 64.221 63.100 -0.013 0.000 0.779 711 P CB -0.080 31.613 31.700 -0.012 0.000 0.780 712 L N -2.632 118.586 121.223 -0.008 0.000 2.313 712 L HA 0.027 4.370 4.340 0.004 0.000 0.214 712 L C 1.362 178.232 176.870 -0.000 0.000 1.119 712 L CA 0.391 55.230 54.840 -0.001 0.000 0.809 712 L CB -0.619 41.440 42.059 -0.000 0.000 0.933 712 L HN 0.022 nan 8.230 nan 0.000 0.449 713 M N -0.455 119.140 119.600 -0.008 0.000 2.233 713 M HA 0.055 4.537 4.480 0.004 0.000 0.350 713 M C 1.477 177.769 176.300 -0.014 0.000 1.176 713 M CA 0.249 55.542 55.300 -0.011 0.000 1.150 713 M CB 1.080 33.668 32.600 -0.019 0.000 1.530 713 M HN -0.006 nan 8.290 nan 0.000 0.459 714 R N 2.307 122.797 120.500 -0.016 0.000 2.103 714 R HA -0.167 4.175 4.340 0.004 0.000 0.242 714 R C 1.167 177.449 176.300 -0.029 0.000 1.142 714 R CA 2.097 58.180 56.100 -0.029 0.000 0.960 714 R CB -0.094 30.185 30.300 -0.035 0.000 0.858 714 R HN 0.815 nan 8.270 nan 0.000 0.439 715 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 715 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 715 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 715 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 715 Q HN 0.000 nan 8.270 nan 0.000 0.481