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 2c79_1_A DATA FIRST_RESID 480 DATA SEQUENCE KLVALTFDDG PDNVLTARVL DKLDKYNVKA TFMVVGQRVN DSTAAIIRRM DATA SEQUENCE VNSGHEIGNH SWSYSGMANM SPDQIRKSIA DTNAVIQKYA GTTPKFFRPP DATA SEQUENCE NLETSPTLFN NVDLVFVGGL TANDWIPSTT AEQRAAAVIN GVRDGTIILL DATA SEQUENCE HDVQPEPHPT PEALDIIIPT LKSRGYEFVT LTELFTLKGV PIDPSVKRMY DATA SEQUENCE NSVPL 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 480 K HA 0.000 nan 4.320 nan 0.000 0.191 480 K C 0.000 176.515 176.600 -0.141 0.000 0.988 480 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 480 K CB 0.000 32.104 32.500 -0.660 0.000 1.064 481 L N 2.417 123.618 121.223 -0.035 0.000 2.342 481 L HA 0.795 5.132 4.340 -0.004 0.000 0.271 481 L C -0.470 176.411 176.870 0.019 0.000 1.008 481 L CA -1.335 53.500 54.840 -0.008 0.000 0.818 481 L CB 2.004 44.048 42.059 -0.024 0.000 1.296 481 L HN 0.222 nan 8.230 nan 0.000 0.427 482 V N 0.665 120.523 119.914 -0.094 0.000 3.012 482 V HA 0.649 4.766 4.120 -0.004 0.000 0.307 482 V C -0.649 175.382 176.094 -0.105 0.000 1.166 482 V CA -0.679 61.530 62.300 -0.153 0.000 0.974 482 V CB 2.115 33.739 31.823 -0.332 0.000 1.040 482 V HN 0.826 nan 8.190 nan 0.000 0.428 483 A N 4.379 127.158 122.820 -0.069 0.000 2.277 483 A HA 0.785 5.102 4.320 -0.004 0.000 0.318 483 A C -0.665 176.878 177.584 -0.069 0.000 1.339 483 A CA -0.385 51.631 52.037 -0.035 0.000 0.875 483 A CB 0.232 19.185 19.000 -0.078 0.000 1.158 483 A HN 0.803 nan 8.150 nan 0.000 0.514 484 L N 2.833 124.056 121.223 0.001 0.000 2.410 484 L HA 0.408 4.745 4.340 -0.004 0.000 0.273 484 L C 0.898 177.515 176.870 -0.421 0.000 1.152 484 L CA 0.242 54.952 54.840 -0.218 0.000 0.855 484 L CB 1.082 43.047 42.059 -0.157 0.000 1.129 484 L HN 0.845 nan 8.230 nan 0.000 0.463 485 T N -0.290 113.854 114.554 -0.683 0.000 2.903 485 T HA 0.687 5.034 4.350 -0.004 0.000 0.299 485 T C -0.817 173.293 174.700 -0.982 0.000 1.093 485 T CA -0.670 61.031 62.100 -0.666 0.000 1.002 485 T CB 1.504 70.138 68.868 -0.391 0.000 1.127 485 T HN 0.142 nan 8.240 nan 0.000 0.488 486 F N 1.032 120.730 119.950 -0.420 0.000 2.536 486 F HA 0.497 5.023 4.527 -0.001 0.000 0.322 486 F C -0.256 175.408 175.800 -0.226 0.000 1.144 486 F CA -0.864 56.945 58.000 -0.320 0.000 0.924 486 F CB 1.956 40.718 39.000 -0.397 0.000 1.181 486 F HN 0.534 nan 8.300 nan 0.000 0.438 487 D N 1.492 121.813 120.400 -0.132 0.000 2.253 487 D HA 0.416 5.053 4.640 -0.004 0.000 0.249 487 D C -0.052 176.337 176.300 0.147 0.000 1.049 487 D CA 0.205 54.097 54.000 -0.180 0.000 0.929 487 D CB 1.294 41.781 40.800 -0.522 0.000 1.176 487 D HN 0.578 nan 8.370 nan 0.000 0.437 488 D N -1.254 119.292 120.400 0.244 0.000 2.865 488 D HA -0.055 4.583 4.640 -0.004 0.000 0.196 488 D C 0.387 176.868 176.300 0.302 0.000 0.948 488 D CA 0.993 55.231 54.000 0.397 0.000 0.990 488 D CB -1.024 40.044 40.800 0.447 0.000 1.039 488 D HN 0.462 nan 8.370 nan 0.000 0.456 489 G N -0.424 108.510 108.800 0.223 0.000 2.938 489 G HA2 0.744 4.701 3.960 -0.004 0.000 0.258 489 G HA3 0.744 4.701 3.960 -0.004 0.000 0.258 489 G C -2.822 172.131 174.900 0.087 0.000 1.356 489 G CA -0.973 44.214 45.100 0.146 0.000 1.052 489 G HN -0.017 nan 8.290 nan 0.000 0.550 490 P HA 0.243 nan 4.420 nan 0.000 0.284 490 P C -1.413 175.878 177.300 -0.015 0.000 1.258 490 P CA -0.168 62.922 63.100 -0.018 0.000 0.824 490 P CB 2.182 33.835 31.700 -0.078 0.000 1.038 491 D N 2.005 122.392 120.400 -0.022 0.000 2.696 491 D HA 0.106 4.743 4.640 -0.004 0.000 0.251 491 D C 0.637 176.909 176.300 -0.046 0.000 1.188 491 D CA -0.454 53.532 54.000 -0.024 0.000 0.876 491 D CB 1.186 41.987 40.800 0.002 0.000 1.334 491 D HN 0.075 nan 8.370 nan 0.000 0.540 492 N N 2.041 120.708 118.700 -0.054 0.000 2.137 492 N HA -0.129 4.608 4.740 -0.004 0.000 0.190 492 N C 1.737 177.216 175.510 -0.051 0.000 1.017 492 N CA 1.050 54.062 53.050 -0.063 0.000 0.859 492 N CB 0.226 38.678 38.487 -0.059 0.000 1.002 492 N HN 0.309 nan 8.380 nan 0.000 0.428 493 V N 0.562 120.455 119.914 -0.035 0.000 2.300 493 V HA -0.077 4.040 4.120 -0.004 0.000 0.241 493 V C 2.249 178.333 176.094 -0.018 0.000 1.034 493 V CA 0.899 63.183 62.300 -0.026 0.000 1.021 493 V CB -0.383 31.430 31.823 -0.016 0.000 0.662 493 V HN 0.079 nan 8.190 nan 0.000 0.458 494 L N -0.043 121.179 121.223 -0.001 0.000 2.109 494 L HA -0.091 4.247 4.340 -0.004 0.000 0.207 494 L C 2.572 179.447 176.870 0.009 0.000 1.086 494 L CA 2.057 56.915 54.840 0.029 0.000 0.760 494 L CB -1.066 41.035 42.059 0.070 0.000 0.910 494 L HN 0.323 nan 8.230 nan 0.000 0.437 495 T N -0.659 113.883 114.554 -0.021 0.000 2.821 495 T HA -0.141 4.207 4.350 -0.004 0.000 0.267 495 T C 1.977 176.608 174.700 -0.115 0.000 1.046 495 T CA 1.156 63.214 62.100 -0.070 0.000 1.139 495 T CB -0.311 68.483 68.868 -0.125 0.000 0.871 495 T HN 0.393 nan 8.240 nan 0.000 0.454 496 A N 1.836 124.600 122.820 -0.094 0.000 1.972 496 A HA -0.111 4.206 4.320 -0.004 0.000 0.219 496 A C 2.355 179.896 177.584 -0.071 0.000 1.169 496 A CA 1.241 53.225 52.037 -0.089 0.000 0.635 496 A CB -0.461 18.497 19.000 -0.069 0.000 0.810 496 A HN 0.418 nan 8.150 nan 0.000 0.446 497 R N -0.770 119.697 120.500 -0.054 0.000 2.091 497 R HA -0.095 4.242 4.340 -0.004 0.000 0.238 497 R C 1.993 178.251 176.300 -0.069 0.000 1.136 497 R CA 1.513 57.585 56.100 -0.047 0.000 0.959 497 R CB -0.546 29.739 30.300 -0.026 0.000 0.856 497 R HN 0.400 nan 8.270 nan 0.000 0.437 498 V N 1.356 121.204 119.914 -0.109 0.000 2.323 498 V HA -0.191 3.926 4.120 -0.004 0.000 0.244 498 V C 2.283 178.292 176.094 -0.142 0.000 1.041 498 V CA 1.521 63.702 62.300 -0.199 0.000 1.025 498 V CB -0.359 31.211 31.823 -0.422 0.000 0.656 498 V HN 0.260 nan 8.190 nan 0.000 0.451 499 L N -0.138 121.017 121.223 -0.114 0.000 2.079 499 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 499 L C 2.336 179.197 176.870 -0.015 0.000 1.081 499 L CA 1.541 56.346 54.840 -0.059 0.000 0.752 499 L CB -0.711 41.289 42.059 -0.098 0.000 0.896 499 L HN 0.347 nan 8.230 nan 0.000 0.433 500 D N -0.153 120.223 120.400 -0.040 0.000 2.117 500 D HA -0.150 4.488 4.640 -0.004 0.000 0.197 500 D C 2.225 178.498 176.300 -0.044 0.000 0.987 500 D CA 0.956 54.933 54.000 -0.039 0.000 0.829 500 D CB -0.049 40.723 40.800 -0.047 0.000 0.961 500 D HN 0.142 nan 8.370 nan 0.000 0.460 501 K N 0.451 120.833 120.400 -0.029 0.000 2.097 501 K HA -0.011 4.307 4.320 -0.004 0.000 0.205 501 K C 2.349 178.989 176.600 0.066 0.000 1.050 501 K CA 0.308 56.601 56.287 0.009 0.000 0.938 501 K CB -0.466 32.079 32.500 0.075 0.000 0.718 501 K HN 0.274 nan 8.250 nan 0.000 0.442 502 L N 1.056 122.319 121.223 0.067 0.000 2.141 502 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 502 L C 1.846 178.787 176.870 0.118 0.000 1.094 502 L CA 1.014 55.933 54.840 0.132 0.000 0.763 502 L CB -0.445 41.719 42.059 0.175 0.000 0.908 502 L HN 0.072 nan 8.230 nan 0.000 0.437 503 D N 0.269 120.707 120.400 0.064 0.000 2.117 503 D HA -0.188 4.449 4.640 -0.004 0.000 0.198 503 D C 2.109 178.377 176.300 -0.055 0.000 0.982 503 D CA 1.058 55.069 54.000 0.019 0.000 0.828 503 D CB -0.011 40.788 40.800 -0.001 0.000 0.967 503 D HN 0.221 nan 8.370 nan 0.000 0.464 504 K N -0.266 120.040 120.400 -0.157 0.000 2.063 504 K HA -0.174 4.143 4.320 -0.004 0.000 0.208 504 K C 1.285 177.649 176.600 -0.392 0.000 1.048 504 K CA 1.154 57.234 56.287 -0.345 0.000 0.928 504 K CB -0.062 32.099 32.500 -0.565 0.000 0.713 504 K HN 0.167 nan 8.250 nan 0.000 0.442 505 Y N 0.426 120.720 120.300 -0.010 0.000 2.457 505 Y HA 0.154 4.701 4.550 -0.006 0.000 0.263 505 Y C 0.243 176.145 175.900 0.003 0.000 1.164 505 Y CA 0.039 58.131 58.100 -0.014 0.000 1.274 505 Y CB -0.254 38.173 38.460 -0.056 0.000 1.097 505 Y HN 0.233 nan 8.280 nan 0.000 0.523 506 N N 0.728 119.491 118.700 0.105 0.000 2.725 506 N HA -0.179 4.558 4.740 -0.004 0.000 0.251 506 N C -1.305 174.273 175.510 0.113 0.000 1.031 506 N CA -0.073 53.030 53.050 0.088 0.000 0.720 506 N CB -0.735 37.793 38.487 0.069 0.000 0.930 506 N HN 0.009 nan 8.380 nan 0.000 0.543 507 V N 1.288 121.279 119.914 0.129 0.000 2.581 507 V HA 0.388 4.506 4.120 -0.004 0.000 0.303 507 V C 0.332 176.558 176.094 0.219 0.000 1.041 507 V CA -0.554 61.817 62.300 0.119 0.000 0.907 507 V CB 1.939 33.719 31.823 -0.072 0.000 0.994 507 V HN 0.132 nan 8.190 nan 0.000 0.442 508 K N 2.349 122.886 120.400 0.228 0.000 2.098 508 K HA 0.867 5.184 4.320 -0.004 0.000 0.258 508 K C -0.337 176.486 176.600 0.371 0.000 0.973 508 K CA -0.269 56.216 56.287 0.331 0.000 0.898 508 K CB 1.954 34.566 32.500 0.188 0.000 1.057 508 K HN 0.845 nan 8.250 nan 0.000 0.447 509 A N 0.944 124.070 122.820 0.511 0.000 2.533 509 A HA 0.698 5.015 4.320 -0.004 0.000 0.293 509 A C -1.224 176.431 177.584 0.119 0.000 1.228 509 A CA -0.685 51.453 52.037 0.169 0.000 0.689 509 A CB 1.768 20.798 19.000 0.051 0.000 1.303 509 A HN 0.527 nan 8.150 nan 0.000 0.444 510 T N 0.685 115.182 114.554 -0.096 0.000 2.848 510 T HA 0.628 4.976 4.350 -0.004 0.000 0.285 510 T C -1.434 173.129 174.700 -0.229 0.000 0.995 510 T CA 0.104 62.175 62.100 -0.048 0.000 0.970 510 T CB 0.499 69.319 68.868 -0.081 0.000 0.976 510 T HN 0.324 nan 8.240 nan 0.000 0.441 511 F N 3.122 123.128 119.950 0.093 0.000 2.426 511 F HA 0.495 5.018 4.527 -0.007 0.000 0.348 511 F C 0.374 176.201 175.800 0.045 0.000 1.124 511 F CA -1.175 56.878 58.000 0.088 0.000 1.008 511 F CB 1.397 40.435 39.000 0.063 0.000 1.139 511 F HN 0.171 nan 8.300 nan 0.000 0.452 512 M N 5.735 125.396 119.600 0.102 0.000 2.111 512 M HA 0.323 4.801 4.480 -0.004 0.000 0.351 512 M C -0.416 175.944 176.300 0.099 0.000 1.214 512 M CA -0.623 54.696 55.300 0.032 0.000 1.120 512 M CB 0.500 32.990 32.600 -0.182 0.000 1.443 512 M HN 0.362 nan 8.290 nan 0.000 0.429 513 V N 1.996 122.001 119.914 0.150 0.000 2.837 513 V HA 0.774 4.892 4.120 -0.004 0.000 0.310 513 V C -0.077 176.068 176.094 0.086 0.000 1.059 513 V CA -0.824 61.553 62.300 0.129 0.000 1.004 513 V CB 1.923 33.809 31.823 0.106 0.000 1.045 513 V HN 0.456 nan 8.190 nan 0.000 0.465 514 V N 3.654 123.562 119.914 -0.010 0.000 2.370 514 V HA 0.489 4.607 4.120 -0.004 0.000 0.283 514 V C 1.528 177.456 176.094 -0.277 0.000 1.023 514 V CA 0.632 62.813 62.300 -0.198 0.000 0.857 514 V CB 0.727 32.304 31.823 -0.410 0.000 0.985 514 V HN 1.175 nan 8.190 nan 0.000 0.443 515 G N 3.606 112.212 108.800 -0.324 0.000 2.442 515 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.219 515 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.219 515 G C 1.179 175.408 174.900 -1.118 0.000 1.141 515 G CA 1.053 45.871 45.100 -0.470 0.000 0.763 515 G HN 0.855 nan 8.290 nan 0.000 0.554 516 Q N -0.290 118.618 119.800 -1.486 0.000 2.437 516 Q HA 0.081 4.418 4.340 -0.004 0.000 0.210 516 Q C 2.128 177.853 176.000 -0.460 0.000 0.972 516 Q CA 0.491 55.590 55.803 -1.173 0.000 0.903 516 Q CB -0.130 28.047 28.738 -0.935 0.000 0.967 516 Q HN 0.385 nan 8.270 nan 0.000 0.486 517 R N 0.412 120.715 120.500 -0.328 0.000 2.300 517 R HA 0.193 4.531 4.340 -0.004 0.000 0.199 517 R C -0.297 175.930 176.300 -0.121 0.000 0.920 517 R CA -0.001 56.012 56.100 -0.145 0.000 1.046 517 R CB 0.886 31.149 30.300 -0.061 0.000 0.984 517 R HN 0.036 nan 8.270 nan 0.000 0.493 518 V N 3.685 123.523 119.914 -0.126 0.000 2.334 518 V HA 0.149 4.267 4.120 -0.004 0.000 0.267 518 V C -0.455 175.656 176.094 0.028 0.000 1.040 518 V CA -0.612 61.668 62.300 -0.034 0.000 0.866 518 V CB 0.640 32.506 31.823 0.072 0.000 1.019 518 V HN 0.416 nan 8.190 nan 0.000 0.468 519 N N 2.183 120.797 118.700 -0.144 0.000 3.364 519 N HA 0.289 5.026 4.740 -0.004 0.000 0.294 519 N C 0.161 175.402 175.510 -0.448 0.000 1.562 519 N CA -0.795 52.194 53.050 -0.102 0.000 0.862 519 N CB 0.631 39.114 38.487 -0.007 0.000 1.691 519 N HN 0.054 nan 8.380 nan 0.000 0.572 520 D N -0.504 119.776 120.400 -0.200 0.000 2.182 520 D HA -0.132 4.505 4.640 -0.004 0.000 0.201 520 D C 1.478 177.642 176.300 -0.226 0.000 0.986 520 D CA 2.127 55.993 54.000 -0.224 0.000 0.847 520 D CB -0.290 40.504 40.800 -0.011 0.000 0.942 520 D HN 0.607 nan 8.370 nan 0.000 0.467 521 S N -0.789 114.814 115.700 -0.161 0.000 2.481 521 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 521 S C 1.678 176.186 174.600 -0.153 0.000 0.996 521 S CA 1.362 59.488 58.200 -0.124 0.000 0.942 521 S CB -0.333 62.819 63.200 -0.079 0.000 0.768 521 S HN 0.274 nan 8.310 nan 0.000 0.520 522 T N -2.477 111.945 114.554 -0.219 0.000 3.129 522 T HA 0.663 5.010 4.350 -0.004 0.000 0.267 522 T C 1.574 176.105 174.700 -0.281 0.000 1.018 522 T CA 0.200 62.176 62.100 -0.207 0.000 0.903 522 T CB 0.351 69.122 68.868 -0.162 0.000 1.067 522 T HN 0.388 nan 8.240 nan 0.000 0.549 523 A N 1.907 124.469 122.820 -0.429 0.000 1.883 523 A HA 0.278 4.596 4.320 -0.004 0.000 0.217 523 A C 2.702 180.188 177.584 -0.163 0.000 1.186 523 A CA 1.695 53.456 52.037 -0.460 0.000 0.624 523 A CB -1.332 17.352 19.000 -0.527 0.000 0.822 523 A HN 0.746 nan 8.150 nan 0.000 0.444 524 A N -0.592 122.151 122.820 -0.128 0.000 1.930 524 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 524 A C 2.176 179.715 177.584 -0.076 0.000 1.175 524 A CA 1.479 53.473 52.037 -0.071 0.000 0.627 524 A CB -0.494 18.470 19.000 -0.059 0.000 0.815 524 A HN 0.606 nan 8.150 nan 0.000 0.443 525 I N -0.700 119.807 120.570 -0.105 0.000 2.500 525 I HA -0.129 4.039 4.170 -0.004 0.000 0.252 525 I C 1.909 177.943 176.117 -0.138 0.000 1.142 525 I CA 0.711 61.938 61.300 -0.122 0.000 1.451 525 I CB 0.002 37.919 38.000 -0.138 0.000 1.093 525 I HN 0.210 nan 8.210 nan 0.000 0.430 526 I N 0.794 121.296 120.570 -0.114 0.000 2.226 526 I HA -0.264 3.904 4.170 -0.004 0.000 0.245 526 I C 2.586 178.689 176.117 -0.024 0.000 1.100 526 I CA 1.311 62.568 61.300 -0.071 0.000 1.374 526 I CB -1.126 36.864 38.000 -0.016 0.000 1.057 526 I HN 0.278 nan 8.210 nan 0.000 0.413 527 R N 1.212 121.709 120.500 -0.006 0.000 2.115 527 R HA -0.124 4.213 4.340 -0.004 0.000 0.226 527 R C 2.327 178.630 176.300 0.005 0.000 1.100 527 R CA 1.156 57.268 56.100 0.020 0.000 0.980 527 R CB -0.583 29.737 30.300 0.035 0.000 0.875 527 R HN 0.228 nan 8.270 nan 0.000 0.445 528 R N -0.252 120.235 120.500 -0.022 0.000 2.105 528 R HA -0.151 4.186 4.340 -0.004 0.000 0.239 528 R C 1.922 178.233 176.300 0.018 0.000 1.135 528 R CA 2.016 58.106 56.100 -0.017 0.000 0.967 528 R CB -0.205 30.067 30.300 -0.046 0.000 0.861 528 R HN 0.262 nan 8.270 nan 0.000 0.442 529 M N 0.202 119.800 119.600 -0.004 0.000 2.065 529 M HA -0.172 4.306 4.480 -0.004 0.000 0.259 529 M C 2.337 178.727 176.300 0.151 0.000 1.069 529 M CA 2.143 57.511 55.300 0.112 0.000 1.110 529 M CB -0.287 32.296 32.600 -0.029 0.000 1.328 529 M HN 0.197 nan 8.290 nan 0.000 0.405 530 V N -1.949 118.017 119.914 0.087 0.000 2.667 530 V HA -0.096 4.021 4.120 -0.004 0.000 0.252 530 V C 1.651 177.762 176.094 0.028 0.000 1.065 530 V CA 1.596 63.939 62.300 0.072 0.000 1.083 530 V CB -1.048 30.818 31.823 0.072 0.000 0.692 530 V HN 0.374 nan 8.190 nan 0.000 0.468 531 N N 1.469 120.180 118.700 0.018 0.000 2.309 531 N HA -0.058 4.679 4.740 -0.004 0.000 0.182 531 N C 1.741 177.232 175.510 -0.032 0.000 1.018 531 N CA 1.762 54.811 53.050 -0.002 0.000 0.876 531 N CB -0.295 38.192 38.487 0.000 0.000 0.972 531 N HN 0.593 nan 8.380 nan 0.000 0.434 532 S N -1.073 114.588 115.700 -0.066 0.000 2.577 532 S HA 0.313 4.780 4.470 -0.004 0.000 0.219 532 S C 1.279 175.674 174.600 -0.342 0.000 0.962 532 S CA 0.294 58.392 58.200 -0.171 0.000 0.921 532 S CB 0.570 63.689 63.200 -0.135 0.000 0.789 532 S HN 0.529 nan 8.310 nan 0.000 0.497 533 G N 1.795 110.474 108.800 -0.202 0.000 2.176 533 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.253 533 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.253 533 G C -0.057 174.777 174.900 -0.110 0.000 0.979 533 G CA -0.227 44.786 45.100 -0.146 0.000 0.641 533 G HN 0.545 nan 8.290 nan 0.000 0.530 534 H N 0.454 119.606 119.070 0.137 0.000 2.546 534 H HA 0.583 5.137 4.556 -0.003 0.000 0.365 534 H C 0.460 175.897 175.328 0.181 0.000 1.220 534 H CA 0.382 56.550 56.048 0.200 0.000 1.386 534 H CB 1.079 31.043 29.762 0.336 0.000 1.510 534 H HN 0.549 nan 8.280 nan 0.000 0.591 535 E N 0.757 121.161 120.200 0.339 0.000 2.221 535 E HA 0.469 4.817 4.350 -0.004 0.000 0.268 535 E C -0.905 175.861 176.600 0.276 0.000 0.933 535 E CA -0.659 55.887 56.400 0.244 0.000 0.809 535 E CB 1.129 30.938 29.700 0.181 0.000 1.190 535 E HN 0.412 nan 8.360 nan 0.000 0.406 536 I N 2.670 123.374 120.570 0.224 0.000 2.406 536 I HA 0.480 4.647 4.170 -0.004 0.000 0.290 536 I C 0.368 176.600 176.117 0.193 0.000 0.999 536 I CA -0.625 60.806 61.300 0.218 0.000 1.124 536 I CB 1.896 40.002 38.000 0.177 0.000 1.289 536 I HN 0.584 nan 8.210 nan 0.000 0.441 537 G N 3.928 112.839 108.800 0.185 0.000 2.932 537 G HA2 0.301 4.258 3.960 -0.004 0.000 0.283 537 G HA3 0.301 4.258 3.960 -0.004 0.000 0.283 537 G C -1.290 173.712 174.900 0.169 0.000 1.336 537 G CA -0.501 44.711 45.100 0.187 0.000 1.056 537 G HN 0.497 nan 8.290 nan 0.000 0.522 538 N N -0.652 118.166 118.700 0.196 0.000 2.424 538 N HA 0.204 4.941 4.740 -0.004 0.000 0.271 538 N C -0.949 174.732 175.510 0.285 0.000 0.985 538 N CA -0.417 52.773 53.050 0.232 0.000 0.921 538 N CB 1.549 40.181 38.487 0.241 0.000 1.149 538 N HN 0.502 nan 8.380 nan 0.000 0.492 539 H N 2.428 121.541 119.070 0.072 0.000 2.475 539 H HA 0.248 4.800 4.556 -0.005 0.000 0.276 539 H C -0.265 175.068 175.328 0.009 0.000 1.126 539 H CA 0.468 56.494 56.048 -0.038 0.000 1.023 539 H CB -0.414 29.296 29.762 -0.087 0.000 1.669 539 H HN 0.752 nan 8.280 nan 0.000 0.573 540 S N -1.690 114.113 115.700 0.171 0.000 3.900 540 S HA -0.216 4.252 4.470 -0.004 0.000 0.700 540 S C 0.907 175.535 174.600 0.047 0.000 1.109 540 S CA 0.198 58.467 58.200 0.115 0.000 1.200 540 S CB -1.563 61.647 63.200 0.017 0.000 0.475 540 S HN 0.570 nan 8.310 nan 0.000 0.721 541 W N 1.829 123.076 121.300 -0.088 0.000 2.425 541 W HA 0.231 4.891 4.660 0.000 0.000 0.277 541 W C 1.150 177.568 176.519 -0.168 0.000 1.231 541 W CA 1.337 58.626 57.345 -0.093 0.000 1.248 541 W CB -0.152 29.274 29.460 -0.057 0.000 1.117 541 W HN 0.941 nan 8.180 nan 0.000 0.568 542 S N -2.397 113.178 115.700 -0.209 0.000 3.341 542 S HA 0.287 4.754 4.470 -0.004 0.000 0.326 542 S C -0.749 173.493 174.600 -0.596 0.000 1.178 542 S CA -0.548 57.428 58.200 -0.374 0.000 1.002 542 S CB 0.020 63.210 63.200 -0.016 0.000 1.385 542 S HN -0.038 nan 8.310 nan 0.000 0.710 543 Y N 1.147 121.403 120.300 -0.074 0.000 2.636 543 Y HA 0.493 5.041 4.550 -0.003 0.000 0.260 543 Y C 0.593 176.450 175.900 -0.072 0.000 1.177 543 Y CA -0.334 57.708 58.100 -0.097 0.000 1.209 543 Y CB 0.544 38.965 38.460 -0.066 0.000 1.166 543 Y HN 0.180 nan 8.280 nan 0.000 0.531 544 S N 0.516 116.236 115.700 0.033 0.000 2.537 544 S HA 0.449 4.916 4.470 -0.004 0.000 0.275 544 S C 0.736 175.337 174.600 0.003 0.000 1.272 544 S CA -0.664 57.556 58.200 0.034 0.000 1.050 544 S CB 0.928 64.155 63.200 0.045 0.000 0.961 544 S HN 0.512 nan 8.310 nan 0.000 0.496 545 G N 1.607 110.413 108.800 0.009 0.000 2.414 545 G HA2 0.246 4.203 3.960 -0.004 0.000 0.236 545 G HA3 0.246 4.203 3.960 -0.004 0.000 0.236 545 G C 0.343 175.258 174.900 0.025 0.000 1.293 545 G CA -0.262 44.842 45.100 0.007 0.000 0.869 545 G HN 0.762 nan 8.290 nan 0.000 0.556 546 M N 2.316 121.941 119.600 0.041 0.000 2.313 546 M HA 0.167 4.644 4.480 -0.004 0.000 0.273 546 M C 2.306 178.645 176.300 0.065 0.000 1.049 546 M CA 0.143 55.479 55.300 0.061 0.000 1.004 546 M CB 0.847 33.508 32.600 0.102 0.000 1.461 546 M HN 0.611 nan 8.290 nan 0.000 0.514 547 A N 1.358 124.213 122.820 0.059 0.000 2.019 547 A HA -0.072 4.246 4.320 -0.004 0.000 0.219 547 A C 1.598 179.214 177.584 0.053 0.000 1.164 547 A CA 1.384 53.459 52.037 0.063 0.000 0.644 547 A CB -0.342 18.692 19.000 0.057 0.000 0.805 547 A HN 0.481 nan 8.150 nan 0.000 0.449 548 N N -0.906 117.820 118.700 0.042 0.000 2.214 548 N HA 0.230 4.967 4.740 -0.004 0.000 0.214 548 N C -0.034 175.495 175.510 0.030 0.000 1.132 548 N CA 0.035 53.106 53.050 0.035 0.000 0.856 548 N CB 0.216 38.721 38.487 0.030 0.000 1.020 548 N HN 0.498 nan 8.380 nan 0.000 0.509 549 M N 0.574 120.193 119.600 0.032 0.000 2.202 549 M HA 0.107 4.584 4.480 -0.004 0.000 0.316 549 M C 0.995 177.307 176.300 0.020 0.000 1.138 549 M CA -0.151 55.163 55.300 0.024 0.000 1.151 549 M CB 0.833 33.448 32.600 0.024 0.000 1.422 549 M HN -0.001 nan 8.290 nan 0.000 0.471 550 S N 0.756 116.462 115.700 0.011 0.000 2.632 550 S HA 0.295 4.762 4.470 -0.004 0.000 0.267 550 S C -2.204 172.397 174.600 0.002 0.000 1.276 550 S CA -1.246 56.958 58.200 0.007 0.000 0.998 550 S CB 0.586 63.787 63.200 0.001 0.000 0.953 550 S HN 0.414 nan 8.310 nan 0.000 0.547 551 P HA -0.103 nan 4.420 nan 0.000 0.216 551 P C 0.649 177.937 177.300 -0.019 0.000 1.153 551 P CA 1.305 64.402 63.100 -0.005 0.000 0.858 551 P CB -0.043 31.657 31.700 -0.001 0.000 0.789 552 D N -1.056 119.332 120.400 -0.021 0.000 2.144 552 D HA -0.138 4.500 4.640 -0.004 0.000 0.200 552 D C 2.097 178.372 176.300 -0.041 0.000 0.978 552 D CA 1.070 55.050 54.000 -0.033 0.000 0.833 552 D CB -0.529 40.253 40.800 -0.030 0.000 0.961 552 D HN 0.289 nan 8.370 nan 0.000 0.470 553 Q N -0.049 119.733 119.800 -0.030 0.000 2.084 553 Q HA -0.066 4.271 4.340 -0.004 0.000 0.202 553 Q C 2.404 178.382 176.000 -0.036 0.000 0.978 553 Q CA 0.749 56.533 55.803 -0.031 0.000 0.844 553 Q CB 0.036 28.767 28.738 -0.012 0.000 0.898 553 Q HN 0.330 nan 8.270 nan 0.000 0.426 554 I N 0.308 120.859 120.570 -0.032 0.000 2.142 554 I HA -0.294 3.873 4.170 -0.004 0.000 0.240 554 I C 2.342 178.409 176.117 -0.084 0.000 1.078 554 I CA 1.281 62.550 61.300 -0.051 0.000 1.343 554 I CB -0.201 37.773 38.000 -0.043 0.000 1.046 554 I HN 0.116 nan 8.210 nan 0.000 0.405 555 R N 0.576 121.031 120.500 -0.074 0.000 2.120 555 R HA -0.196 4.141 4.340 -0.004 0.000 0.234 555 R C 2.302 178.546 176.300 -0.093 0.000 1.123 555 R CA 1.240 57.289 56.100 -0.084 0.000 0.975 555 R CB -0.311 29.950 30.300 -0.065 0.000 0.866 555 R HN 0.329 nan 8.270 nan 0.000 0.446 556 K N 0.443 120.785 120.400 -0.097 0.000 2.026 556 K HA -0.136 4.181 4.320 -0.004 0.000 0.208 556 K C 2.269 178.778 176.600 -0.152 0.000 1.048 556 K CA 1.724 57.929 56.287 -0.136 0.000 0.929 556 K CB -0.148 32.263 32.500 -0.150 0.000 0.713 556 K HN 0.004 nan 8.250 nan 0.000 0.439 557 S N 0.441 116.083 115.700 -0.095 0.000 2.359 557 S HA -0.118 4.350 4.470 -0.004 0.000 0.224 557 S C 1.954 176.573 174.600 0.032 0.000 1.035 557 S CA 1.232 59.430 58.200 -0.004 0.000 1.018 557 S CB -0.239 62.985 63.200 0.041 0.000 0.876 557 S HN 0.292 nan 8.310 nan 0.000 0.448 558 I N 2.044 122.580 120.570 -0.056 0.000 2.142 558 I HA -0.105 4.063 4.170 -0.004 0.000 0.240 558 I C 2.928 179.025 176.117 -0.033 0.000 1.078 558 I CA 1.532 62.782 61.300 -0.083 0.000 1.343 558 I CB -1.986 35.886 38.000 -0.214 0.000 1.046 558 I HN 0.392 nan 8.210 nan 0.000 0.405 559 A N 0.652 123.435 122.820 -0.063 0.000 1.902 559 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 559 A C 1.983 179.543 177.584 -0.039 0.000 1.181 559 A CA 2.006 54.010 52.037 -0.056 0.000 0.623 559 A CB -0.664 18.290 19.000 -0.077 0.000 0.818 559 A HN 0.368 nan 8.150 nan 0.000 0.443 560 D N -0.655 119.695 120.400 -0.084 0.000 2.144 560 D HA -0.076 4.561 4.640 -0.004 0.000 0.199 560 D C 2.015 178.424 176.300 0.181 0.000 0.984 560 D CA 1.768 55.694 54.000 -0.125 0.000 0.834 560 D CB -0.578 39.868 40.800 -0.591 0.000 0.955 560 D HN 0.409 nan 8.370 nan 0.000 0.465 561 T N 0.967 115.702 114.554 0.302 0.000 2.737 561 T HA -0.101 4.246 4.350 -0.004 0.000 0.265 561 T C 1.630 176.441 174.700 0.186 0.000 1.038 561 T CA 0.885 63.188 62.100 0.339 0.000 1.144 561 T CB -0.196 68.833 68.868 0.268 0.000 0.866 561 T HN 0.068 nan 8.240 nan 0.000 0.434 562 N N 1.625 120.390 118.700 0.108 0.000 2.104 562 N HA -0.048 4.690 4.740 -0.004 0.000 0.190 562 N C 2.050 177.593 175.510 0.056 0.000 1.024 562 N CA 1.374 54.464 53.050 0.067 0.000 0.853 562 N CB -0.600 37.901 38.487 0.024 0.000 1.008 562 N HN 0.441 nan 8.380 nan 0.000 0.424 563 A N 0.609 123.458 122.820 0.049 0.000 1.902 563 A HA -0.098 4.219 4.320 -0.004 0.000 0.217 563 A C 2.419 180.013 177.584 0.016 0.000 1.181 563 A CA 1.895 53.940 52.037 0.014 0.000 0.623 563 A CB -0.768 18.229 19.000 -0.006 0.000 0.818 563 A HN 0.217 nan 8.150 nan 0.000 0.443 564 V N -2.012 117.962 119.914 0.101 0.000 2.453 564 V HA -0.128 3.989 4.120 -0.004 0.000 0.247 564 V C 2.213 178.374 176.094 0.112 0.000 1.048 564 V CA 1.605 63.969 62.300 0.107 0.000 1.049 564 V CB -0.940 31.055 31.823 0.287 0.000 0.672 564 V HN 0.453 nan 8.190 nan 0.000 0.457 565 I N 0.557 121.205 120.570 0.129 0.000 2.179 565 I HA -0.254 3.913 4.170 -0.004 0.000 0.242 565 I C 2.793 178.952 176.117 0.070 0.000 1.088 565 I CA 2.250 63.624 61.300 0.124 0.000 1.357 565 I CB -0.454 37.613 38.000 0.112 0.000 1.051 565 I HN 0.398 nan 8.210 nan 0.000 0.409 566 Q N 1.668 121.483 119.800 0.026 0.000 2.084 566 Q HA -0.262 4.076 4.340 -0.004 0.000 0.202 566 Q C 2.092 178.057 176.000 -0.059 0.000 0.978 566 Q CA 1.889 57.688 55.803 -0.007 0.000 0.844 566 Q CB -0.257 28.472 28.738 -0.016 0.000 0.898 566 Q HN 0.332 nan 8.270 nan 0.000 0.426 567 K N -1.409 118.894 120.400 -0.162 0.000 2.063 567 K HA -0.190 4.127 4.320 -0.004 0.000 0.208 567 K C 1.225 177.638 176.600 -0.311 0.000 1.048 567 K CA 1.658 57.740 56.287 -0.341 0.000 0.928 567 K CB -0.106 32.005 32.500 -0.649 0.000 0.713 567 K HN 0.324 nan 8.250 nan 0.000 0.442 568 Y N -1.387 118.928 120.300 0.026 0.000 2.524 568 Y HA 0.293 4.843 4.550 -0.001 0.000 0.270 568 Y C 1.878 177.788 175.900 0.016 0.000 1.094 568 Y CA 0.338 58.448 58.100 0.018 0.000 1.276 568 Y CB 0.283 38.752 38.460 0.014 0.000 1.130 568 Y HN 0.121 nan 8.280 nan 0.000 0.536 569 A N -0.702 122.210 122.820 0.153 0.000 2.063 569 A HA 0.454 4.772 4.320 -0.004 0.000 0.211 569 A C 2.016 179.640 177.584 0.067 0.000 1.177 569 A CA 0.797 52.895 52.037 0.103 0.000 0.759 569 A CB -0.701 18.359 19.000 0.101 0.000 0.857 569 A HN 0.507 nan 8.150 nan 0.000 0.468 570 G N -0.230 108.598 108.800 0.046 0.000 2.153 570 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.252 570 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.252 570 G C 0.406 175.325 174.900 0.031 0.000 0.994 570 G CA 1.237 46.353 45.100 0.027 0.000 0.698 570 G HN 1.604 nan 8.290 nan 0.000 0.521 571 T N -3.082 111.497 114.554 0.042 0.000 2.916 571 T HA 0.752 5.099 4.350 -0.004 0.000 0.292 571 T C -0.499 174.226 174.700 0.043 0.000 1.064 571 T CA -0.014 62.113 62.100 0.045 0.000 1.011 571 T CB 2.709 71.616 68.868 0.064 0.000 1.152 571 T HN 0.367 nan 8.240 nan 0.000 0.510 572 T N 3.336 117.912 114.554 0.035 0.000 2.809 572 T HA 0.551 4.898 4.350 -0.004 0.000 0.284 572 T C -2.707 172.012 174.700 0.032 0.000 0.992 572 T CA -1.024 61.093 62.100 0.028 0.000 0.957 572 T CB 1.352 70.224 68.868 0.006 0.000 0.942 572 T HN 0.466 nan 8.240 nan 0.000 0.439 573 P HA 0.108 nan 4.420 nan 0.000 0.265 573 P C 0.511 177.803 177.300 -0.014 0.000 1.187 573 P CA -0.147 62.992 63.100 0.064 0.000 0.766 573 P CB 0.621 32.375 31.700 0.090 0.000 0.820 574 K N 1.383 121.744 120.400 -0.065 0.000 2.360 574 K HA 0.254 4.571 4.320 -0.004 0.000 0.196 574 K C 0.032 176.258 176.600 -0.623 0.000 1.049 574 K CA 0.358 56.426 56.287 -0.364 0.000 1.049 574 K CB 0.259 32.443 32.500 -0.526 0.000 0.881 574 K HN 0.390 nan 8.250 nan 0.000 0.542 575 F N -0.271 119.675 119.950 -0.005 0.000 2.563 575 F HA 0.424 4.948 4.527 -0.004 0.000 0.316 575 F C -0.416 175.437 175.800 0.088 0.000 1.076 575 F CA -1.468 56.542 58.000 0.017 0.000 0.921 575 F CB 1.477 40.460 39.000 -0.028 0.000 1.209 575 F HN -0.246 nan 8.300 nan 0.000 0.462 576 F N 2.596 122.578 119.950 0.052 0.000 2.529 576 F HA 0.658 5.183 4.527 -0.004 0.000 0.320 576 F C -0.928 174.783 175.800 -0.149 0.000 1.118 576 F CA -1.180 56.736 58.000 -0.141 0.000 0.915 576 F CB 1.537 40.276 39.000 -0.435 0.000 1.161 576 F HN 0.474 nan 8.300 nan 0.000 0.445 577 R N 7.109 127.214 120.500 -0.659 0.000 2.310 577 R HA 0.550 4.887 4.340 -0.004 0.000 0.324 577 R C -2.861 172.829 176.300 -1.018 0.000 0.955 577 R CA -2.134 53.567 56.100 -0.664 0.000 0.830 577 R CB 1.318 31.404 30.300 -0.357 0.000 1.154 577 R HN 0.329 nan 8.270 nan 0.000 0.458 578 P HA 0.110 nan 4.420 nan 0.000 0.268 578 P C -2.530 174.603 177.300 -0.278 0.000 1.204 578 P CA -1.310 61.330 63.100 -0.766 0.000 0.768 578 P CB 0.363 31.883 31.700 -0.300 0.000 0.842 579 P HA -0.063 nan 4.420 nan 0.000 0.262 579 P C 0.013 177.273 177.300 -0.067 0.000 1.182 579 P CA 0.726 63.708 63.100 -0.197 0.000 0.761 579 P CB -0.337 31.232 31.700 -0.219 0.000 0.795 580 N N 1.755 120.441 118.700 -0.024 0.000 2.778 580 N HA -0.231 4.507 4.740 -0.004 0.000 0.249 580 N C -0.100 175.380 175.510 -0.051 0.000 1.069 580 N CA 0.288 53.308 53.050 -0.050 0.000 0.831 580 N CB -1.622 36.837 38.487 -0.047 0.000 1.142 580 N HN 0.430 nan 8.380 nan 0.000 0.573 581 L N -1.906 119.291 121.223 -0.044 0.000 4.179 581 L HA -0.260 4.078 4.340 -0.004 0.000 0.418 581 L C -0.365 176.506 176.870 0.002 0.000 1.168 581 L CA 1.148 55.969 54.840 -0.031 0.000 0.972 581 L CB -1.579 40.465 42.059 -0.025 0.000 2.005 581 L HN 0.344 nan 8.230 nan 0.000 0.935 582 E N 0.755 120.955 120.200 -0.001 0.000 2.167 582 E HA 0.431 4.778 4.350 -0.004 0.000 0.284 582 E C 0.649 177.280 176.600 0.052 0.000 1.016 582 E CA 0.236 56.653 56.400 0.027 0.000 0.817 582 E CB 1.168 30.880 29.700 0.020 0.000 1.080 582 E HN 0.275 nan 8.360 nan 0.000 0.397 583 T N -0.341 114.255 114.554 0.069 0.000 2.926 583 T HA 0.755 5.103 4.350 -0.004 0.000 0.289 583 T C -0.184 174.572 174.700 0.093 0.000 1.054 583 T CA -0.855 61.281 62.100 0.060 0.000 1.015 583 T CB 1.697 70.558 68.868 -0.013 0.000 1.167 583 T HN 0.387 nan 8.240 nan 0.000 0.526 584 S N -0.514 115.248 115.700 0.103 0.000 2.625 584 S HA 0.588 5.055 4.470 -0.004 0.000 0.271 584 S C -2.621 172.114 174.600 0.226 0.000 1.161 584 S CA -1.295 56.992 58.200 0.145 0.000 0.820 584 S CB 1.190 64.449 63.200 0.098 0.000 1.137 584 S HN 0.421 nan 8.310 nan 0.000 0.470 585 P HA -0.045 nan 4.420 nan 0.000 0.215 585 P C 1.362 178.759 177.300 0.161 0.000 1.153 585 P CA 1.719 64.930 63.100 0.184 0.000 0.853 585 P CB -0.266 31.487 31.700 0.089 0.000 0.788 586 T N -0.261 114.361 114.554 0.112 0.000 2.746 586 T HA -0.144 4.204 4.350 -0.004 0.000 0.267 586 T C 1.664 176.427 174.700 0.104 0.000 1.039 586 T CA 0.954 63.107 62.100 0.088 0.000 1.142 586 T CB -0.869 68.037 68.868 0.062 0.000 0.866 586 T HN -0.012 nan 8.240 nan 0.000 0.444 587 L N 0.379 121.671 121.223 0.114 0.000 2.017 587 L HA 0.067 4.404 4.340 -0.004 0.000 0.208 587 L C 1.955 178.940 176.870 0.193 0.000 1.073 587 L CA 1.663 56.583 54.840 0.133 0.000 0.745 587 L CB -0.912 41.234 42.059 0.145 0.000 0.894 587 L HN 0.149 nan 8.230 nan 0.000 0.432 588 F N 0.278 120.282 119.950 0.089 0.000 2.161 588 F HA -0.211 4.314 4.527 -0.004 0.000 0.300 588 F C 2.307 178.100 175.800 -0.010 0.000 1.089 588 F CA 1.485 59.408 58.000 -0.129 0.000 1.282 588 F CB -0.694 38.132 39.000 -0.289 0.000 1.010 588 F HN 0.273 nan 8.300 nan 0.000 0.485 589 N N -0.361 118.457 118.700 0.197 0.000 2.467 589 N HA -0.061 4.677 4.740 -0.004 0.000 0.184 589 N C 0.674 176.235 175.510 0.086 0.000 1.106 589 N CA 0.533 53.653 53.050 0.117 0.000 0.892 589 N CB -0.195 38.339 38.487 0.079 0.000 0.969 589 N HN 0.390 nan 8.380 nan 0.000 0.454 590 N N 0.035 118.789 118.700 0.090 0.000 2.170 590 N HA 0.099 4.837 4.740 -0.004 0.000 0.222 590 N C -0.752 174.759 175.510 0.002 0.000 1.218 590 N CA 0.127 53.198 53.050 0.035 0.000 0.889 590 N CB 1.941 40.437 38.487 0.014 0.000 1.083 590 N HN -0.116 nan 8.380 nan 0.000 0.520 591 V N 1.389 121.341 119.914 0.064 0.000 2.376 591 V HA 0.160 4.277 4.120 -0.004 0.000 0.287 591 V C -0.306 175.859 176.094 0.119 0.000 1.015 591 V CA -0.710 61.579 62.300 -0.018 0.000 0.834 591 V CB 1.910 33.589 31.823 -0.241 0.000 1.001 591 V HN -0.094 nan 8.190 nan 0.000 0.428 592 D N 5.005 125.422 120.400 0.028 0.000 2.994 592 D HA 0.425 5.062 4.640 -0.004 0.000 0.240 592 D C -0.359 175.959 176.300 0.030 0.000 1.195 592 D CA 0.451 54.480 54.000 0.049 0.000 0.957 592 D CB -0.239 40.568 40.800 0.011 0.000 1.105 592 D HN 0.450 nan 8.370 nan 0.000 0.477 593 L N -0.322 120.960 121.223 0.099 0.000 2.376 593 L HA 0.470 4.807 4.340 -0.004 0.000 0.258 593 L C -0.364 176.645 176.870 0.230 0.000 1.013 593 L CA -1.457 53.413 54.840 0.050 0.000 0.822 593 L CB 2.194 44.261 42.059 0.012 0.000 1.388 593 L HN -0.308 nan 8.230 nan 0.000 0.413 594 V N 1.514 121.466 119.914 0.063 0.000 2.508 594 V HA 0.167 4.284 4.120 -0.004 0.000 0.281 594 V C -0.334 176.100 176.094 0.567 0.000 1.041 594 V CA -0.031 62.430 62.300 0.268 0.000 1.016 594 V CB 0.580 32.314 31.823 -0.149 0.000 0.984 594 V HN 0.279 nan 8.190 nan 0.000 0.478 595 F N 4.975 125.196 119.950 0.452 0.000 2.410 595 F HA 0.512 5.037 4.527 -0.003 0.000 0.348 595 F C 0.366 176.417 175.800 0.418 0.000 1.106 595 F CA -0.490 57.754 58.000 0.407 0.000 1.163 595 F CB 1.409 40.643 39.000 0.391 0.000 1.129 595 F HN 0.360 nan 8.300 nan 0.000 0.516 596 V N 0.985 121.116 119.914 0.361 0.000 2.735 596 V HA 1.000 5.117 4.120 -0.004 0.000 0.310 596 V C -0.129 176.027 176.094 0.104 0.000 1.061 596 V CA -0.339 62.120 62.300 0.265 0.000 0.913 596 V CB 1.116 33.020 31.823 0.135 0.000 1.005 596 V HN 0.787 nan 8.190 nan 0.000 0.428 597 G N 1.651 110.517 108.800 0.111 0.000 2.887 597 G HA2 0.859 4.817 3.960 -0.004 0.000 0.210 597 G HA3 0.859 4.817 3.960 -0.004 0.000 0.210 597 G C 0.482 175.375 174.900 -0.011 0.000 1.964 597 G CA -0.005 45.114 45.100 0.031 0.000 0.738 597 G HN 2.161 nan 8.290 nan 0.000 0.790 598 G N -1.500 107.306 108.800 0.010 0.000 2.381 598 G HA2 0.375 4.332 3.960 -0.004 0.000 0.672 598 G HA3 0.375 4.332 3.960 -0.004 0.000 0.672 598 G C -1.161 173.734 174.900 -0.009 0.000 1.324 598 G CA -0.264 44.827 45.100 -0.015 0.000 0.975 598 G HN 1.245 nan 8.290 nan 0.000 0.593 599 L N 1.569 122.781 121.223 -0.018 0.000 2.477 599 L HA 0.584 4.921 4.340 -0.004 0.000 0.272 599 L C 1.427 178.305 176.870 0.015 0.000 1.157 599 L CA 0.868 55.707 54.840 -0.003 0.000 0.889 599 L CB 0.228 42.272 42.059 -0.026 0.000 1.158 599 L HN 1.188 nan 8.230 nan 0.000 0.473 600 T N 2.057 116.657 114.554 0.077 0.000 2.912 600 T HA 0.759 5.106 4.350 -0.004 0.000 0.280 600 T C 0.317 175.105 174.700 0.147 0.000 0.989 600 T CA -0.292 61.913 62.100 0.175 0.000 0.995 600 T CB 1.652 70.720 68.868 0.335 0.000 1.077 600 T HN 0.795 nan 8.240 nan 0.000 0.531 601 A N 0.530 123.454 122.820 0.173 0.000 2.569 601 A HA 0.458 4.776 4.320 -0.004 0.000 0.284 601 A C 0.494 178.005 177.584 -0.122 0.000 0.948 601 A CA -0.402 51.651 52.037 0.025 0.000 1.007 601 A CB -0.989 18.018 19.000 0.013 0.000 1.232 601 A HN 1.020 nan 8.150 nan 0.000 0.530 602 N N 0.947 119.429 118.700 -0.364 0.000 2.693 602 N HA -0.206 4.532 4.740 -0.004 0.000 0.249 602 N C 0.326 175.348 175.510 -0.814 0.000 1.119 602 N CA 0.824 53.242 53.050 -1.053 0.000 0.717 602 N CB -0.430 37.706 38.487 -0.584 0.000 1.071 602 N HN 0.770 nan 8.380 nan 0.000 0.555 603 D N -0.361 119.851 120.400 -0.313 0.000 2.325 603 D HA -0.060 4.577 4.640 -0.004 0.000 0.225 603 D C 0.993 177.374 176.300 0.134 0.000 1.096 603 D CA -0.200 53.799 54.000 -0.002 0.000 0.844 603 D CB -0.566 40.342 40.800 0.180 0.000 0.925 603 D HN 0.756 nan 8.370 nan 0.000 0.513 604 W N 0.210 121.494 121.300 -0.027 0.000 3.278 604 W HA 0.444 5.100 4.660 -0.006 0.000 0.308 604 W C -0.138 176.336 176.519 -0.074 0.000 1.253 604 W CA -0.888 56.350 57.345 -0.178 0.000 1.759 604 W CB -0.314 28.948 29.460 -0.329 0.000 1.093 604 W HN -0.258 nan 8.180 nan 0.000 0.648 605 I N 4.480 124.793 120.570 -0.428 0.000 2.328 605 I HA 0.197 4.365 4.170 -0.004 0.000 0.287 605 I C -1.180 174.853 176.117 -0.139 0.000 1.012 605 I CA -2.253 58.868 61.300 -0.298 0.000 1.195 605 I CB 1.838 39.568 38.000 -0.450 0.000 1.350 605 I HN -0.283 nan 8.210 nan 0.000 0.464 606 P HA -0.067 nan 4.420 nan 0.000 0.237 606 P C 1.091 178.373 177.300 -0.029 0.000 1.178 606 P CA 0.669 63.760 63.100 -0.015 0.000 0.766 606 P CB 0.220 31.921 31.700 0.002 0.000 0.876 607 S N -1.214 114.455 115.700 -0.052 0.000 2.527 607 S HA -0.001 4.467 4.470 -0.004 0.000 0.222 607 S C 1.071 175.635 174.600 -0.061 0.000 0.985 607 S CA 0.128 58.299 58.200 -0.048 0.000 0.921 607 S CB -1.526 61.646 63.200 -0.047 0.000 0.772 607 S HN 0.289 nan 8.310 nan 0.000 0.529 608 T N 1.906 116.408 114.554 -0.086 0.000 2.889 608 T HA 0.506 4.853 4.350 -0.004 0.000 0.291 608 T C 0.309 174.966 174.700 -0.072 0.000 0.995 608 T CA -0.304 61.740 62.100 -0.093 0.000 1.092 608 T CB 1.101 69.882 68.868 -0.144 0.000 0.954 608 T HN 0.378 nan 8.240 nan 0.000 0.506 609 T N 0.175 114.692 114.554 -0.061 0.000 2.824 609 T HA 0.601 4.949 4.350 -0.004 0.000 0.277 609 T C 1.825 176.493 174.700 -0.054 0.000 0.975 609 T CA -0.499 61.571 62.100 -0.049 0.000 0.966 609 T CB 0.671 69.516 68.868 -0.039 0.000 1.054 609 T HN 0.825 nan 8.240 nan 0.000 0.533 610 A N 0.080 122.872 122.820 -0.047 0.000 1.917 610 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 610 A C 2.285 179.845 177.584 -0.040 0.000 1.182 610 A CA 2.132 54.141 52.037 -0.046 0.000 0.633 610 A CB -1.250 17.729 19.000 -0.036 0.000 0.819 610 A HN 1.056 nan 8.150 nan 0.000 0.448 611 E N -0.405 119.775 120.200 -0.034 0.000 2.110 611 E HA -0.262 4.086 4.350 -0.004 0.000 0.193 611 E C 2.079 178.657 176.600 -0.036 0.000 0.988 611 E CA 1.381 57.763 56.400 -0.030 0.000 0.804 611 E CB -0.220 29.465 29.700 -0.025 0.000 0.745 611 E HN 0.772 nan 8.360 nan 0.000 0.458 612 Q N 0.005 119.779 119.800 -0.044 0.000 2.079 612 Q HA -0.107 4.231 4.340 -0.004 0.000 0.200 612 Q C 2.345 178.310 176.000 -0.058 0.000 0.974 612 Q CA 1.388 57.160 55.803 -0.051 0.000 0.840 612 Q CB -0.006 28.695 28.738 -0.062 0.000 0.898 612 Q HN 0.212 nan 8.270 nan 0.000 0.430 613 R N 0.332 120.796 120.500 -0.061 0.000 2.081 613 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 613 R C 2.299 178.573 176.300 -0.043 0.000 1.131 613 R CA 1.284 57.349 56.100 -0.058 0.000 0.960 613 R CB -0.415 29.852 30.300 -0.056 0.000 0.856 613 R HN 0.204 nan 8.270 nan 0.000 0.436 614 A N 1.221 124.018 122.820 -0.039 0.000 1.902 614 A HA -0.112 4.205 4.320 -0.004 0.000 0.217 614 A C 2.380 179.941 177.584 -0.037 0.000 1.181 614 A CA 1.685 53.701 52.037 -0.036 0.000 0.623 614 A CB -0.739 18.241 19.000 -0.033 0.000 0.818 614 A HN 0.401 nan 8.150 nan 0.000 0.443 615 A N -0.163 122.635 122.820 -0.036 0.000 1.933 615 A HA 0.156 4.473 4.320 -0.004 0.000 0.218 615 A C 2.492 180.055 177.584 -0.035 0.000 1.175 615 A CA 2.075 54.092 52.037 -0.033 0.000 0.628 615 A CB -0.983 18.000 19.000 -0.030 0.000 0.814 615 A HN 1.057 nan 8.150 nan 0.000 0.444 616 A N -0.568 122.229 122.820 -0.038 0.000 1.902 616 A HA -0.014 4.303 4.320 -0.004 0.000 0.217 616 A C 2.251 179.813 177.584 -0.036 0.000 1.181 616 A CA 1.894 53.910 52.037 -0.035 0.000 0.623 616 A CB -0.903 18.073 19.000 -0.039 0.000 0.818 616 A HN 0.381 nan 8.150 nan 0.000 0.443 617 V N 0.046 119.934 119.914 -0.043 0.000 2.270 617 V HA -0.235 3.882 4.120 -0.004 0.000 0.245 617 V C 2.425 178.471 176.094 -0.080 0.000 1.043 617 V CA 1.974 64.239 62.300 -0.059 0.000 1.014 617 V CB -0.679 31.109 31.823 -0.058 0.000 0.645 617 V HN 0.564 nan 8.190 nan 0.000 0.447 618 I N 0.675 121.202 120.570 -0.071 0.000 2.264 618 I HA -0.234 3.933 4.170 -0.004 0.000 0.248 618 I C 2.153 178.230 176.117 -0.066 0.000 1.111 618 I CA 1.481 62.732 61.300 -0.082 0.000 1.382 618 I CB -0.435 37.534 38.000 -0.052 0.000 1.060 618 I HN 0.382 nan 8.210 nan 0.000 0.418 619 N N 0.594 119.268 118.700 -0.044 0.000 2.463 619 N HA -0.022 4.715 4.740 -0.004 0.000 0.181 619 N C 1.737 177.231 175.510 -0.027 0.000 1.078 619 N CA 1.138 54.172 53.050 -0.027 0.000 0.902 619 N CB 0.179 38.655 38.487 -0.019 0.000 0.970 619 N HN 0.416 nan 8.380 nan 0.000 0.451 620 G N 0.225 109.001 108.800 -0.040 0.000 2.719 620 G HA2 0.081 4.038 3.960 -0.004 0.000 0.211 620 G HA3 0.081 4.038 3.960 -0.004 0.000 0.211 620 G C 0.593 175.465 174.900 -0.047 0.000 1.140 620 G CA -0.064 45.016 45.100 -0.033 0.000 0.790 620 G HN 0.007 nan 8.290 nan 0.000 0.529 621 V N 1.989 121.847 119.914 -0.092 0.000 2.715 621 V HA 0.386 4.504 4.120 -0.004 0.000 0.299 621 V C 0.111 176.186 176.094 -0.032 0.000 1.054 621 V CA -0.100 62.117 62.300 -0.138 0.000 1.077 621 V CB 1.033 32.641 31.823 -0.360 0.000 0.972 621 V HN 0.224 nan 8.190 nan 0.000 0.484 622 R N 1.748 122.263 120.500 0.026 0.000 2.867 622 R HA 0.346 4.683 4.340 -0.004 0.000 0.268 622 R C -0.959 175.451 176.300 0.184 0.000 1.014 622 R CA -1.130 55.043 56.100 0.122 0.000 0.946 622 R CB 1.075 31.405 30.300 0.049 0.000 1.208 622 R HN 0.722 nan 8.270 nan 0.000 0.477 623 D N 0.246 120.738 120.400 0.153 0.000 2.520 623 D HA 0.103 4.740 4.640 -0.004 0.000 0.243 623 D C 1.079 177.398 176.300 0.032 0.000 1.160 623 D CA 2.269 56.316 54.000 0.078 0.000 0.877 623 D CB 0.285 41.064 40.800 -0.034 0.000 1.150 623 D HN 0.705 nan 8.370 nan 0.000 0.494 624 G N 2.554 111.364 108.800 0.018 0.000 2.176 624 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.232 624 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.232 624 G C 0.626 175.505 174.900 -0.034 0.000 0.986 624 G CA 0.264 45.346 45.100 -0.029 0.000 0.643 624 G HN 0.687 nan 8.290 nan 0.000 0.522 625 T N 1.427 115.966 114.554 -0.025 0.000 2.928 625 T HA 0.444 4.791 4.350 -0.004 0.000 0.305 625 T C 0.833 175.493 174.700 -0.067 0.000 1.035 625 T CA 0.416 62.489 62.100 -0.045 0.000 1.145 625 T CB 0.997 69.826 68.868 -0.065 0.000 0.963 625 T HN 0.314 nan 8.240 nan 0.000 0.545 626 I N 3.914 124.451 120.570 -0.056 0.000 2.315 626 I HA 0.327 4.494 4.170 -0.004 0.000 0.291 626 I C 0.071 176.128 176.117 -0.100 0.000 1.006 626 I CA -0.479 60.773 61.300 -0.080 0.000 1.265 626 I CB 0.844 38.812 38.000 -0.053 0.000 1.387 626 I HN 0.463 nan 8.210 nan 0.000 0.475 627 I N 7.269 127.753 120.570 -0.143 0.000 2.315 627 I HA 0.267 4.434 4.170 -0.004 0.000 0.291 627 I C -0.225 175.752 176.117 -0.233 0.000 1.006 627 I CA -0.367 60.835 61.300 -0.162 0.000 1.265 627 I CB 1.286 39.185 38.000 -0.169 0.000 1.387 627 I HN 0.434 nan 8.210 nan 0.000 0.475 628 L N 8.095 129.210 121.223 -0.180 0.000 2.264 628 L HA 0.545 4.882 4.340 -0.004 0.000 0.287 628 L C -0.921 175.834 176.870 -0.192 0.000 1.039 628 L CA -0.223 54.481 54.840 -0.227 0.000 0.829 628 L CB 0.337 42.303 42.059 -0.154 0.000 1.211 628 L HN 0.596 nan 8.230 nan 0.000 0.427 629 L N 3.300 124.325 121.223 -0.329 0.000 2.260 629 L HA 0.546 4.883 4.340 -0.004 0.000 0.265 629 L C -1.068 175.726 176.870 -0.128 0.000 1.015 629 L CA -1.086 53.677 54.840 -0.129 0.000 0.826 629 L CB 1.943 43.892 42.059 -0.183 0.000 1.373 629 L HN 0.511 nan 8.230 nan 0.000 0.450 630 H N -0.649 118.597 119.070 0.293 0.000 2.489 630 H HA 0.159 4.712 4.556 -0.005 0.000 0.343 630 H C -0.262 175.392 175.328 0.543 0.000 1.086 630 H CA -0.696 55.566 56.048 0.357 0.000 1.198 630 H CB 1.336 31.277 29.762 0.298 0.000 1.490 630 H HN 0.521 nan 8.280 nan 0.000 0.504 631 D N 1.904 122.627 120.400 0.538 0.000 2.289 631 D HA -0.038 4.600 4.640 -0.004 0.000 0.207 631 D C 0.026 176.527 176.300 0.334 0.000 0.966 631 D CA 0.480 54.707 54.000 0.378 0.000 0.868 631 D CB 0.500 41.424 40.800 0.206 0.000 0.943 631 D HN 0.132 nan 8.370 nan 0.000 0.514 632 V N 0.869 120.931 119.914 0.247 0.000 2.483 632 V HA 0.404 4.521 4.120 -0.004 0.000 0.297 632 V C -0.459 175.547 176.094 -0.147 0.000 1.027 632 V CA -0.685 61.648 62.300 0.055 0.000 0.855 632 V CB 1.834 33.715 31.823 0.096 0.000 0.995 632 V HN 0.041 nan 8.190 nan 0.000 0.424 633 Q N 3.216 122.749 119.800 -0.444 0.000 2.575 633 Q HA 0.470 4.807 4.340 -0.004 0.000 0.290 633 Q C -2.896 172.928 176.000 -0.294 0.000 0.963 633 Q CA -1.737 53.790 55.803 -0.459 0.000 0.783 633 Q CB 2.569 30.849 28.738 -0.763 0.000 1.467 633 Q HN 0.411 nan 8.270 nan 0.000 0.402 634 P HA 0.045 nan 4.420 nan 0.000 0.267 634 P C -0.545 176.729 177.300 -0.043 0.000 1.200 634 P CA 0.320 63.365 63.100 -0.092 0.000 0.772 634 P CB 0.629 32.286 31.700 -0.071 0.000 0.855 635 E N 2.748 122.946 120.200 -0.003 0.000 2.280 635 E HA 0.289 4.636 4.350 -0.004 0.000 0.264 635 E C -2.027 174.589 176.600 0.026 0.000 1.064 635 E CA -1.801 54.626 56.400 0.044 0.000 0.900 635 E CB -0.246 29.480 29.700 0.042 0.000 1.123 635 E HN 0.367 nan 8.360 nan 0.000 0.418 636 P HA -0.012 nan 4.420 nan 0.000 0.266 636 P C -0.893 176.479 177.300 0.119 0.000 1.195 636 P CA 0.531 63.662 63.100 0.053 0.000 0.768 636 P CB 0.318 32.031 31.700 0.022 0.000 0.838 637 H N 3.457 122.525 119.070 -0.003 0.000 2.490 637 H HA 0.256 4.804 4.556 -0.012 0.000 0.230 637 H C -2.202 173.136 175.328 0.017 0.000 1.417 637 H CA -2.035 54.019 56.048 0.009 0.000 1.449 637 H CB 0.523 30.299 29.762 0.023 0.000 1.649 637 H HN 0.201 nan 8.280 nan 0.000 0.519 638 P HA 0.051 nan 4.420 nan 0.000 0.254 638 P C 0.699 177.876 177.300 -0.206 0.000 1.631 638 P CA 0.092 63.104 63.100 -0.147 0.000 0.861 638 P CB 0.122 31.777 31.700 -0.076 0.000 1.663 639 T N 1.458 115.763 114.554 -0.415 0.000 2.746 639 T HA -0.047 4.300 4.350 -0.004 0.000 0.267 639 T C -0.719 173.929 174.700 -0.087 0.000 1.039 639 T CA 1.848 63.800 62.100 -0.247 0.000 1.142 639 T CB -1.458 67.235 68.868 -0.292 0.000 0.866 639 T HN 0.277 nan 8.240 nan 0.000 0.444 640 P HA -0.056 nan 4.420 nan 0.000 0.215 640 P C 1.262 178.557 177.300 -0.009 0.000 1.153 640 P CA 1.157 64.235 63.100 -0.036 0.000 0.853 640 P CB -0.019 31.656 31.700 -0.043 0.000 0.788 641 E N -0.372 119.811 120.200 -0.028 0.000 2.110 641 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 641 E C 2.137 178.733 176.600 -0.007 0.000 0.988 641 E CA 1.446 57.840 56.400 -0.010 0.000 0.804 641 E CB -1.082 28.604 29.700 -0.023 0.000 0.745 641 E HN 0.136 nan 8.360 nan 0.000 0.458 642 A N 0.684 123.490 122.820 -0.024 0.000 1.940 642 A HA -0.174 4.143 4.320 -0.004 0.000 0.219 642 A C 2.116 179.691 177.584 -0.016 0.000 1.176 642 A CA 1.144 53.167 52.037 -0.023 0.000 0.631 642 A CB -0.692 18.291 19.000 -0.028 0.000 0.814 642 A HN 0.219 nan 8.150 nan 0.000 0.446 643 L N -0.392 120.834 121.223 0.004 0.000 2.191 643 L HA -0.180 4.157 4.340 -0.004 0.000 0.212 643 L C 1.581 178.411 176.870 -0.067 0.000 1.103 643 L CA 1.116 55.946 54.840 -0.018 0.000 0.769 643 L CB -0.653 41.431 42.059 0.041 0.000 0.908 643 L HN 0.332 nan 8.230 nan 0.000 0.438 644 D N 0.174 120.590 120.400 0.026 0.000 2.310 644 D HA -0.095 4.543 4.640 -0.004 0.000 0.212 644 D C 2.092 178.361 176.300 -0.051 0.000 0.965 644 D CA 1.211 55.244 54.000 0.054 0.000 0.879 644 D CB 0.286 41.160 40.800 0.123 0.000 0.921 644 D HN 0.446 nan 8.370 nan 0.000 0.510 645 I N -0.210 120.324 120.570 -0.059 0.000 2.947 645 I HA -0.034 4.134 4.170 -0.004 0.000 0.263 645 I C 2.301 178.370 176.117 -0.080 0.000 1.130 645 I CA 0.104 61.369 61.300 -0.058 0.000 1.448 645 I CB 0.170 38.151 38.000 -0.032 0.000 1.222 645 I HN -0.162 nan 8.210 nan 0.000 0.453 646 I N 1.276 121.800 120.570 -0.077 0.000 2.163 646 I HA -0.308 3.859 4.170 -0.004 0.000 0.243 646 I C 2.481 178.576 176.117 -0.037 0.000 1.085 646 I CA 1.877 63.149 61.300 -0.046 0.000 1.347 646 I CB -0.231 37.752 38.000 -0.028 0.000 1.044 646 I HN 0.147 nan 8.210 nan 0.000 0.408 647 I N 0.384 120.827 120.570 -0.213 0.000 2.163 647 I HA -0.171 3.996 4.170 -0.004 0.000 0.240 647 I C -0.393 175.627 176.117 -0.161 0.000 1.081 647 I CA 1.536 62.650 61.300 -0.310 0.000 1.353 647 I CB -1.550 36.003 38.000 -0.744 0.000 1.054 647 I HN 0.136 nan 8.210 nan 0.000 0.407 648 P HA -0.120 nan 4.420 nan 0.000 0.216 648 P C 1.648 178.942 177.300 -0.010 0.000 1.153 648 P CA 1.571 64.600 63.100 -0.119 0.000 0.848 648 P CB -0.118 31.512 31.700 -0.117 0.000 0.787 649 T N -0.152 114.394 114.554 -0.013 0.000 2.708 649 T HA -0.099 4.248 4.350 -0.004 0.000 0.266 649 T C 1.752 176.485 174.700 0.056 0.000 1.037 649 T CA 1.147 63.257 62.100 0.017 0.000 1.146 649 T CB -0.927 67.940 68.868 -0.002 0.000 0.865 649 T HN 0.049 nan 8.240 nan 0.000 0.435 650 L N 0.376 121.641 121.223 0.070 0.000 2.093 650 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 650 L C 2.686 179.668 176.870 0.187 0.000 1.085 650 L CA 1.310 56.195 54.840 0.075 0.000 0.755 650 L CB -0.493 41.484 42.059 -0.136 0.000 0.904 650 L HN 0.231 nan 8.230 nan 0.000 0.435 651 K N 0.160 120.679 120.400 0.198 0.000 2.063 651 K HA -0.181 4.136 4.320 -0.004 0.000 0.208 651 K C 2.351 179.017 176.600 0.109 0.000 1.048 651 K CA 1.798 58.187 56.287 0.169 0.000 0.928 651 K CB -0.239 32.363 32.500 0.169 0.000 0.713 651 K HN 0.363 nan 8.250 nan 0.000 0.442 652 S N 1.001 116.754 115.700 0.088 0.000 2.419 652 S HA -0.137 4.331 4.470 -0.004 0.000 0.233 652 S C 1.701 176.336 174.600 0.057 0.000 1.016 652 S CA 0.872 59.109 58.200 0.060 0.000 0.974 652 S CB -0.170 63.058 63.200 0.046 0.000 0.786 652 S HN 0.260 nan 8.310 nan 0.000 0.492 653 R N 0.571 121.127 120.500 0.094 0.000 2.334 653 R HA 0.296 4.633 4.340 -0.004 0.000 0.220 653 R C 1.433 177.729 176.300 -0.007 0.000 0.917 653 R CA 0.416 56.566 56.100 0.083 0.000 1.073 653 R CB -0.023 30.391 30.300 0.191 0.000 1.056 653 R HN 0.614 nan 8.270 nan 0.000 0.506 654 G N -0.002 108.795 108.800 -0.006 0.000 2.176 654 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.232 654 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.232 654 G C -0.219 174.574 174.900 -0.180 0.000 0.986 654 G CA -0.464 44.573 45.100 -0.105 0.000 0.643 654 G HN 0.249 nan 8.290 nan 0.000 0.522 655 Y N 1.018 121.255 120.300 -0.105 0.000 2.301 655 Y HA 0.582 5.130 4.550 -0.003 0.000 0.328 655 Y C 0.979 176.763 175.900 -0.193 0.000 1.242 655 Y CA -0.083 57.899 58.100 -0.197 0.000 1.323 655 Y CB 0.802 39.056 38.460 -0.344 0.000 1.266 655 Y HN 0.225 nan 8.280 nan 0.000 0.527 656 E N 1.415 121.583 120.200 -0.053 0.000 2.256 656 E HA 0.399 4.747 4.350 -0.004 0.000 0.267 656 E C -1.672 174.844 176.600 -0.140 0.000 0.892 656 E CA -0.823 55.565 56.400 -0.021 0.000 0.775 656 E CB 1.659 31.375 29.700 0.027 0.000 1.207 656 E HN 0.333 nan 8.360 nan 0.000 0.420 657 F N 1.681 121.673 119.950 0.070 0.000 2.408 657 F HA 0.398 4.924 4.527 -0.002 0.000 0.344 657 F C 0.188 176.021 175.800 0.055 0.000 1.112 657 F CA -0.671 57.360 58.000 0.052 0.000 1.096 657 F CB 1.279 40.310 39.000 0.051 0.000 1.129 657 F HN 0.149 nan 8.300 nan 0.000 0.486 658 V N -0.918 119.108 119.914 0.186 0.000 3.130 658 V HA 0.739 4.856 4.120 -0.004 0.000 0.310 658 V C -0.136 176.025 176.094 0.111 0.000 1.158 658 V CA -1.041 61.337 62.300 0.130 0.000 1.029 658 V CB 1.224 33.093 31.823 0.077 0.000 1.057 658 V HN 0.776 nan 8.190 nan 0.000 0.436 659 T N -0.256 114.360 114.554 0.103 0.000 2.726 659 T HA 0.398 4.746 4.350 -0.004 0.000 0.294 659 T C 1.155 175.860 174.700 0.008 0.000 1.013 659 T CA -0.023 62.120 62.100 0.071 0.000 0.996 659 T CB 0.598 69.528 68.868 0.104 0.000 1.016 659 T HN 0.672 nan 8.240 nan 0.000 0.529 660 L N 0.220 121.376 121.223 -0.112 0.000 2.046 660 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 660 L C 3.230 180.076 176.870 -0.040 0.000 1.077 660 L CA 1.614 56.280 54.840 -0.290 0.000 0.747 660 L CB -1.163 40.293 42.059 -1.005 0.000 0.896 660 L HN 0.834 nan 8.230 nan 0.000 0.432 661 T N -0.684 113.933 114.554 0.106 0.000 2.746 661 T HA -0.204 4.144 4.350 -0.004 0.000 0.267 661 T C 1.742 176.569 174.700 0.211 0.000 1.039 661 T CA 1.473 63.728 62.100 0.259 0.000 1.142 661 T CB -0.147 68.858 68.868 0.228 0.000 0.866 661 T HN 0.391 nan 8.240 nan 0.000 0.444 662 E N 0.426 120.713 120.200 0.146 0.000 2.077 662 E HA -0.087 4.261 4.350 -0.004 0.000 0.193 662 E C 2.112 178.786 176.600 0.124 0.000 0.989 662 E CA 0.695 57.167 56.400 0.121 0.000 0.800 662 E CB -0.232 29.524 29.700 0.094 0.000 0.746 662 E HN 0.215 nan 8.360 nan 0.000 0.452 663 L N 0.265 121.561 121.223 0.122 0.000 1.989 663 L HA -0.182 4.155 4.340 -0.004 0.000 0.211 663 L C 1.923 178.844 176.870 0.084 0.000 1.071 663 L CA 1.738 56.621 54.840 0.072 0.000 0.749 663 L CB -0.510 41.564 42.059 0.025 0.000 0.890 663 L HN 0.021 nan 8.230 nan 0.000 0.431 664 F N -0.247 119.710 119.950 0.011 0.000 2.102 664 F HA -0.206 4.318 4.527 -0.005 0.000 0.298 664 F C 2.497 178.321 175.800 0.041 0.000 1.105 664 F CA 1.963 59.982 58.000 0.033 0.000 1.239 664 F CB -1.322 37.726 39.000 0.080 0.000 0.991 664 F HN 0.060 nan 8.300 nan 0.000 0.474 665 T N 0.457 115.161 114.554 0.249 0.000 2.708 665 T HA -0.157 4.191 4.350 -0.004 0.000 0.266 665 T C 2.168 176.924 174.700 0.094 0.000 1.037 665 T CA 1.288 63.478 62.100 0.151 0.000 1.146 665 T CB -0.575 68.369 68.868 0.126 0.000 0.865 665 T HN 0.146 nan 8.240 nan 0.000 0.435 666 L N 0.268 121.537 121.223 0.076 0.000 2.275 666 L HA 0.010 4.347 4.340 -0.004 0.000 0.215 666 L C 2.329 179.212 176.870 0.022 0.000 1.119 666 L CA 0.832 55.697 54.840 0.042 0.000 0.790 666 L CB -0.271 41.808 42.059 0.033 0.000 0.919 666 L HN 0.034 nan 8.230 nan 0.000 0.443 667 K N 0.135 120.543 120.400 0.013 0.000 2.404 667 K HA 0.185 4.502 4.320 -0.004 0.000 0.194 667 K C 1.213 177.816 176.600 0.006 0.000 1.023 667 K CA 0.745 57.023 56.287 -0.014 0.000 1.094 667 K CB 0.249 32.707 32.500 -0.069 0.000 0.841 667 K HN 0.286 nan 8.250 nan 0.000 0.523 668 G N 1.476 110.298 108.800 0.038 0.000 2.176 668 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.252 668 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.252 668 G C -0.065 174.876 174.900 0.069 0.000 1.024 668 G CA 0.224 45.355 45.100 0.051 0.000 0.755 668 G HN 0.112 nan 8.290 nan 0.000 0.507 669 V N 1.261 121.231 119.914 0.092 0.000 2.350 669 V HA 0.409 4.527 4.120 -0.004 0.000 0.276 669 V C -1.475 174.782 176.094 0.271 0.000 1.028 669 V CA -1.711 60.674 62.300 0.143 0.000 0.860 669 V CB 1.626 33.468 31.823 0.032 0.000 0.990 669 V HN 0.136 nan 8.190 nan 0.000 0.453 670 P HA 0.159 nan 4.420 nan 0.000 0.266 670 P C -0.240 177.184 177.300 0.207 0.000 1.195 670 P CA 0.079 63.283 63.100 0.174 0.000 0.768 670 P CB 0.415 32.185 31.700 0.117 0.000 0.838 671 I N 3.044 123.647 120.570 0.055 0.000 2.260 671 I HA 0.123 4.290 4.170 -0.004 0.000 0.297 671 I C 0.391 176.422 176.117 -0.143 0.000 1.143 671 I CA 0.302 61.478 61.300 -0.206 0.000 1.271 671 I CB -0.156 37.620 38.000 -0.374 0.000 1.461 671 I HN 0.214 nan 8.210 nan 0.000 0.530 672 D N 8.997 129.375 120.400 -0.036 0.000 2.440 672 D HA 0.272 4.909 4.640 -0.004 0.000 0.252 672 D C -1.764 174.570 176.300 0.055 0.000 1.180 672 D CA -2.251 51.761 54.000 0.021 0.000 0.894 672 D CB 2.012 42.862 40.800 0.083 0.000 1.111 672 D HN 0.131 nan 8.370 nan 0.000 0.544 673 P HA -0.071 nan 4.420 nan 0.000 0.234 673 P C 0.977 178.339 177.300 0.105 0.000 1.167 673 P CA 0.436 63.586 63.100 0.083 0.000 0.763 673 P CB 0.110 31.831 31.700 0.036 0.000 0.835 674 S N -1.440 114.302 115.700 0.070 0.000 2.522 674 S HA 0.014 4.481 4.470 -0.004 0.000 0.227 674 S C 0.905 175.529 174.600 0.041 0.000 0.986 674 S CA -0.085 58.145 58.200 0.049 0.000 0.929 674 S CB -1.079 62.139 63.200 0.030 0.000 0.769 674 S HN -0.088 nan 8.310 nan 0.000 0.529 675 V N 3.268 123.233 119.914 0.085 0.000 2.439 675 V HA 0.228 4.345 4.120 -0.004 0.000 0.271 675 V C 0.287 176.394 176.094 0.022 0.000 1.040 675 V CA -0.045 62.298 62.300 0.071 0.000 1.002 675 V CB 0.593 32.539 31.823 0.205 0.000 1.000 675 V HN 0.282 nan 8.190 nan 0.000 0.477 676 K N 6.236 126.526 120.400 -0.184 0.000 3.016 676 K HA 0.437 4.755 4.320 -0.004 0.000 0.226 676 K C -0.019 176.033 176.600 -0.913 0.000 1.245 676 K CA -0.039 55.937 56.287 -0.518 0.000 1.174 676 K CB 0.373 32.556 32.500 -0.529 0.000 1.572 676 K HN 0.586 nan 8.250 nan 0.000 0.462 677 R N 0.066 120.333 120.500 -0.389 0.000 2.795 677 R HA 0.439 4.776 4.340 -0.004 0.000 0.275 677 R C -0.550 175.803 176.300 0.089 0.000 0.981 677 R CA -0.848 55.075 56.100 -0.294 0.000 0.917 677 R CB 2.128 32.242 30.300 -0.309 0.000 1.202 677 R HN 0.122 nan 8.270 nan 0.000 0.469 678 M N 2.353 122.082 119.600 0.215 0.000 2.146 678 M HA 0.297 4.774 4.480 -0.004 0.000 0.357 678 M C -1.434 174.979 176.300 0.189 0.000 1.261 678 M CA -0.174 55.342 55.300 0.360 0.000 1.106 678 M CB 0.502 33.328 32.600 0.376 0.000 1.612 678 M HN 0.466 nan 8.290 nan 0.000 0.470 679 Y N 4.474 124.937 120.300 0.273 0.000 2.350 679 Y HA 0.273 4.821 4.550 -0.005 0.000 0.340 679 Y C 0.910 176.886 175.900 0.126 0.000 1.006 679 Y CA -0.242 57.975 58.100 0.196 0.000 1.166 679 Y CB 0.524 39.155 38.460 0.286 0.000 1.168 679 Y HN 0.697 nan 8.280 nan 0.000 0.502 680 N N 0.823 119.637 118.700 0.190 0.000 2.325 680 N HA 0.026 4.763 4.740 -0.004 0.000 0.182 680 N C -0.315 175.242 175.510 0.077 0.000 1.088 680 N CA 0.381 53.496 53.050 0.107 0.000 0.879 680 N CB 0.502 39.026 38.487 0.062 0.000 0.983 680 N HN 0.589 nan 8.380 nan 0.000 0.471 681 S N -1.307 114.455 115.700 0.104 0.000 2.615 681 S HA 0.600 5.067 4.470 -0.004 0.000 0.269 681 S C -1.125 173.509 174.600 0.056 0.000 1.161 681 S CA -0.785 57.441 58.200 0.043 0.000 0.817 681 S CB 2.204 65.413 63.200 0.015 0.000 1.131 681 S HN -0.217 nan 8.310 nan 0.000 0.467 682 V N 2.471 122.349 119.914 -0.061 0.000 2.577 682 V HA 0.611 4.728 4.120 -0.004 0.000 0.303 682 V C -2.285 173.741 176.094 -0.114 0.000 1.042 682 V CA -1.618 60.580 62.300 -0.170 0.000 0.872 682 V CB 1.590 33.105 31.823 -0.513 0.000 0.998 682 V HN 0.919 nan 8.190 nan 0.000 0.423 683 P HA 0.290 nan 4.420 nan 0.000 0.275 683 P C 0.254 177.576 177.300 0.036 0.000 1.266 683 P CA -0.415 62.675 63.100 -0.017 0.000 0.793 683 P CB 0.983 32.678 31.700 -0.007 0.000 1.074 684 L N 0.000 121.260 121.223 0.061 0.000 2.949 684 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 684 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 684 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 684 L HN 0.000 nan 8.230 nan 0.000 0.502