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 1s9k_1_C DATA FIRST_RESID 399 DATA SEQUENCE WPLSSQSGSY ELRIEVQPKP HHRAHYETEG SRGAVKAPTG GHPVVQLHGY DATA SEQUENCE MENKPLGLQI FIGTADERIL KPHAFYQVHR ITGKTVTTTS YEKIVGNTKV DATA SEQUENCE LEIPLEPKNN MRATIDCAGI LKLRNADIEL RKGETDIGRK NTRVRLVFRV DATA SEQUENCE HIPESSGRIV SLQTASNPIE CSQRSAHELP MVERQDTDSC LVYGGQQMIL DATA SEQUENCE TGQNFTSESK VVFTEKTTDG QQIWEMEATV DKDKSQPNML FVEIPEYRNK DATA SEQUENCE HIRTPVKVNF YVINGKRKRS QPQHFTYHPV 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 399 W HA 0.000 nan 4.660 nan 0.000 0.303 399 W C 0.000 176.476 176.519 -0.072 0.000 1.175 399 W CA 0.000 57.279 57.345 -0.110 0.000 1.226 399 W CB 0.000 29.430 29.460 -0.050 0.000 1.126 400 P HA 0.151 nan 4.420 nan 0.000 0.255 400 P C 0.589 177.956 177.300 0.111 0.000 1.248 400 P CA 0.497 63.666 63.100 0.115 0.000 0.807 400 P CB 0.544 32.283 31.700 0.065 0.000 1.150 401 L N 0.436 121.741 121.223 0.136 0.000 2.410 401 L HA 0.106 4.445 4.340 -0.001 0.000 0.273 401 L C 0.774 177.686 176.870 0.071 0.000 1.152 401 L CA -0.311 54.548 54.840 0.033 0.000 0.855 401 L CB 0.444 42.418 42.059 -0.143 0.000 1.129 401 L HN 0.075 nan 8.230 nan 0.000 0.463 402 S N 2.372 118.094 115.700 0.036 0.000 2.563 402 S HA 0.284 4.753 4.470 -0.001 0.000 0.269 402 S C 0.104 174.741 174.600 0.061 0.000 1.364 402 S CA -0.703 57.528 58.200 0.052 0.000 1.010 402 S CB 1.292 64.507 63.200 0.026 0.000 0.877 402 S HN 0.661 nan 8.310 nan 0.000 0.549 403 S N -0.119 115.626 115.700 0.075 0.000 2.636 403 S HA 0.517 4.986 4.470 -0.001 0.000 0.268 403 S C -1.453 173.185 174.600 0.064 0.000 1.159 403 S CA -0.794 57.455 58.200 0.080 0.000 0.815 403 S CB 1.666 64.944 63.200 0.131 0.000 1.130 403 S HN 0.725 nan 8.310 nan 0.000 0.471 404 Q N 0.029 119.863 119.800 0.057 0.000 2.668 404 Q HA 0.509 4.848 4.340 -0.001 0.000 0.298 404 Q C 0.315 176.340 176.000 0.042 0.000 1.071 404 Q CA -0.555 55.275 55.803 0.046 0.000 0.789 404 Q CB 1.791 30.552 28.738 0.039 0.000 1.497 404 Q HN 0.653 nan 8.270 nan 0.000 0.460 405 S N -0.370 115.351 115.700 0.036 0.000 2.474 405 S HA 0.078 4.547 4.470 -0.001 0.000 0.235 405 S C 0.764 175.387 174.600 0.037 0.000 0.997 405 S CA 0.770 58.987 58.200 0.029 0.000 0.949 405 S CB -0.201 63.010 63.200 0.018 0.000 0.766 405 S HN 0.823 nan 8.310 nan 0.000 0.517 406 G N 0.728 109.558 108.800 0.049 0.000 2.655 406 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.680 406 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.680 406 G C 0.422 175.397 174.900 0.124 0.000 1.302 406 G CA -0.191 44.955 45.100 0.077 0.000 0.872 406 G HN 0.566 nan 8.290 nan 0.000 0.540 407 S N -1.156 114.670 115.700 0.209 0.000 2.548 407 S HA 0.365 4.834 4.470 -0.001 0.000 0.215 407 S C 1.186 175.955 174.600 0.281 0.000 0.976 407 S CA 1.148 59.479 58.200 0.218 0.000 0.908 407 S CB 0.015 63.349 63.200 0.222 0.000 0.781 407 S HN 0.640 nan 8.310 nan 0.000 0.519 408 Y N 1.109 121.434 120.300 0.043 0.000 2.698 408 Y HA 0.661 5.211 4.550 -0.001 0.000 0.185 408 Y C 0.360 176.282 175.900 0.037 0.000 1.078 408 Y CA -1.273 56.861 58.100 0.057 0.000 1.571 408 Y CB 0.434 38.943 38.460 0.081 0.000 1.086 408 Y HN 0.195 nan 8.280 nan 0.000 0.487 409 E N 0.543 120.900 120.200 0.262 0.000 3.538 409 E HA 0.200 4.550 4.350 -0.001 0.000 0.363 409 E C -2.438 174.217 176.600 0.091 0.000 1.052 409 E CA -0.412 56.050 56.400 0.102 0.000 0.848 409 E CB 1.179 30.881 29.700 0.003 0.000 1.255 409 E HN 0.311 nan 8.360 nan 0.000 0.483 410 L N 4.729 125.972 121.223 0.034 0.000 2.276 410 L HA 0.612 4.952 4.340 -0.001 0.000 0.286 410 L C -0.872 175.995 176.870 -0.005 0.000 1.024 410 L CA -0.075 54.780 54.840 0.024 0.000 0.826 410 L CB 1.079 43.130 42.059 -0.012 0.000 1.211 410 L HN 0.581 nan 8.230 nan 0.000 0.422 411 R N 4.437 124.939 120.500 0.003 0.000 2.803 411 R HA 0.637 4.976 4.340 -0.001 0.000 0.276 411 R C -1.149 175.116 176.300 -0.059 0.000 0.978 411 R CA -0.842 55.233 56.100 -0.042 0.000 0.939 411 R CB 1.500 31.732 30.300 -0.114 0.000 1.179 411 R HN 0.709 nan 8.270 nan 0.000 0.472 412 I N 4.005 124.526 120.570 -0.081 0.000 2.291 412 I HA 0.092 4.262 4.170 -0.001 0.000 0.290 412 I C 0.910 176.993 176.117 -0.057 0.000 1.050 412 I CA -0.272 60.950 61.300 -0.130 0.000 1.245 412 I CB 1.548 39.487 38.000 -0.102 0.000 1.405 412 I HN 0.598 nan 8.210 nan 0.000 0.478 413 E N 4.855 125.029 120.200 -0.044 0.000 2.208 413 E HA 0.015 4.364 4.350 -0.001 0.000 0.193 413 E C 0.159 176.753 176.600 -0.009 0.000 0.988 413 E CA 0.855 57.253 56.400 -0.004 0.000 0.828 413 E CB 0.323 30.029 29.700 0.009 0.000 0.763 413 E HN 0.359 nan 8.360 nan 0.000 0.478 414 V N 3.033 122.932 119.914 -0.024 0.000 2.462 414 V HA 0.130 4.250 4.120 -0.001 0.000 0.288 414 V C 0.002 176.097 176.094 0.001 0.000 1.020 414 V CA -0.814 61.483 62.300 -0.005 0.000 0.857 414 V CB 1.876 33.702 31.823 0.005 0.000 1.013 414 V HN -0.037 nan 8.190 nan 0.000 0.431 415 Q N 4.173 123.978 119.800 0.009 0.000 2.471 415 Q HA 0.400 4.739 4.340 -0.001 0.000 0.223 415 Q C -2.304 173.715 176.000 0.033 0.000 1.045 415 Q CA -1.395 54.422 55.803 0.023 0.000 0.956 415 Q CB 1.054 29.801 28.738 0.015 0.000 1.249 415 Q HN 0.411 nan 8.270 nan 0.000 0.549 416 P HA 0.197 nan 4.420 nan 0.000 0.279 416 P C -0.711 176.600 177.300 0.018 0.000 1.276 416 P CA -0.566 62.561 63.100 0.046 0.000 0.801 416 P CB 0.680 32.411 31.700 0.051 0.000 1.127 417 K N 1.847 122.264 120.400 0.028 0.000 2.237 417 K HA 0.126 4.445 4.320 -0.001 0.000 0.270 417 K C -1.382 175.197 176.600 -0.034 0.000 1.015 417 K CA -1.612 54.679 56.287 0.007 0.000 0.949 417 K CB 0.100 32.621 32.500 0.035 0.000 0.976 417 K HN 0.287 nan 8.250 nan 0.000 0.472 418 P HA -0.150 nan 4.420 nan 0.000 0.219 418 P C -0.326 176.711 177.300 -0.438 0.000 1.146 418 P CA 1.496 64.417 63.100 -0.299 0.000 0.808 418 P CB 0.162 31.622 31.700 -0.400 0.000 0.779 419 H N -1.765 117.322 119.070 0.029 0.000 2.731 419 H HA 0.460 5.015 4.556 -0.001 0.000 0.368 419 H C -0.230 175.158 175.328 0.099 0.000 1.168 419 H CA -0.244 55.831 56.048 0.044 0.000 1.181 419 H CB 1.767 31.545 29.762 0.026 0.000 1.743 419 H HN 0.079 nan 8.280 nan 0.000 0.547 420 H N 1.496 120.635 119.070 0.115 0.000 3.124 420 H HA 0.048 4.604 4.556 -0.001 0.000 0.328 420 H C -0.621 174.746 175.328 0.064 0.000 1.478 420 H CA -0.455 55.632 56.048 0.065 0.000 1.627 420 H CB 0.578 30.358 29.762 0.028 0.000 2.050 420 H HN 0.696 nan 8.280 nan 0.000 0.641 421 R N 2.696 123.246 120.500 0.084 0.000 2.483 421 R HA 0.308 4.648 4.340 -0.001 0.000 0.329 421 R C -0.158 176.270 176.300 0.213 0.000 0.961 421 R CA 0.559 56.733 56.100 0.123 0.000 1.041 421 R CB -0.009 30.321 30.300 0.050 0.000 0.930 421 R HN 0.507 nan 8.270 nan 0.000 0.413 422 A N 4.463 127.453 122.820 0.282 0.000 2.259 422 A HA 0.288 4.607 4.320 -0.001 0.000 0.278 422 A C -0.465 177.248 177.584 0.214 0.000 1.107 422 A CA -0.471 51.744 52.037 0.296 0.000 0.828 422 A CB 0.386 19.511 19.000 0.207 0.000 1.111 422 A HN 0.958 nan 8.150 nan 0.000 0.498 423 H N -1.873 117.211 119.070 0.024 0.000 2.731 423 H HA 0.651 5.207 4.556 -0.001 0.000 0.368 423 H C -1.627 173.686 175.328 -0.025 0.000 1.168 423 H CA -0.713 55.361 56.048 0.044 0.000 1.181 423 H CB 0.341 30.108 29.762 0.008 0.000 1.743 423 H HN 0.505 nan 8.280 nan 0.000 0.547 424 Y N 0.414 120.669 120.300 -0.075 0.000 2.356 424 Y HA 0.124 4.674 4.550 -0.001 0.000 0.341 424 Y C 1.949 177.808 175.900 -0.068 0.000 1.343 424 Y CA -0.585 57.444 58.100 -0.118 0.000 1.570 424 Y CB 0.595 39.023 38.460 -0.053 0.000 1.558 424 Y HN 0.687 nan 8.280 nan 0.000 0.557 425 E N -0.674 119.613 120.200 0.144 0.000 2.216 425 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 425 E C 0.973 177.648 176.600 0.126 0.000 0.988 425 E CA 1.410 57.878 56.400 0.113 0.000 0.834 425 E CB -0.176 29.575 29.700 0.084 0.000 0.772 425 E HN 0.623 nan 8.360 nan 0.000 0.479 426 T N 0.352 114.981 114.554 0.125 0.000 3.439 426 T HA 0.109 4.459 4.350 -0.001 0.000 0.251 426 T C 0.159 174.903 174.700 0.073 0.000 1.108 426 T CA 0.312 62.453 62.100 0.069 0.000 0.982 426 T CB -0.211 68.663 68.868 0.010 0.000 1.024 426 T HN 0.058 nan 8.240 nan 0.000 0.573 427 E N 0.107 120.384 120.200 0.129 0.000 2.433 427 E HA 0.545 4.894 4.350 -0.001 0.000 0.273 427 E C -0.194 176.469 176.600 0.105 0.000 0.950 427 E CA -1.331 55.140 56.400 0.118 0.000 0.796 427 E CB 1.696 31.500 29.700 0.173 0.000 1.330 427 E HN 0.247 nan 8.360 nan 0.000 0.455 428 G N 0.669 109.493 108.800 0.041 0.000 2.378 428 G HA2 0.167 4.126 3.960 -0.001 0.000 0.255 428 G HA3 0.167 4.126 3.960 -0.001 0.000 0.255 428 G C 0.141 174.964 174.900 -0.129 0.000 1.270 428 G CA -0.131 44.960 45.100 -0.015 0.000 0.876 428 G HN 0.228 nan 8.290 nan 0.000 0.521 429 S N 1.037 116.588 115.700 -0.248 0.000 2.563 429 S HA 0.202 4.671 4.470 -0.001 0.000 0.284 429 S C 0.817 175.107 174.600 -0.516 0.000 1.331 429 S CA -0.251 57.507 58.200 -0.737 0.000 1.047 429 S CB 0.541 63.452 63.200 -0.482 0.000 0.859 429 S HN 0.692 nan 8.310 nan 0.000 0.514 430 R N 1.809 121.934 120.500 -0.625 0.000 2.549 430 R HA 0.608 4.948 4.340 -0.001 0.000 0.267 430 R C 0.665 176.899 176.300 -0.109 0.000 1.045 430 R CA 0.202 56.172 56.100 -0.217 0.000 1.115 430 R CB 0.560 30.809 30.300 -0.086 0.000 1.121 430 R HN 0.766 nan 8.270 nan 0.000 0.543 431 G N 0.520 109.297 108.800 -0.038 0.000 2.569 431 G HA2 0.418 4.378 3.960 -0.001 0.000 0.249 431 G HA3 0.418 4.378 3.960 -0.001 0.000 0.249 431 G C -0.681 174.306 174.900 0.145 0.000 1.216 431 G CA -0.122 45.000 45.100 0.036 0.000 0.845 431 G HN 0.792 nan 8.290 nan 0.000 0.568 432 A N 0.471 123.398 122.820 0.179 0.000 2.483 432 A HA 0.396 4.716 4.320 -0.001 0.000 0.238 432 A C 0.858 178.671 177.584 0.382 0.000 1.070 432 A CA -0.352 51.837 52.037 0.254 0.000 0.770 432 A CB 0.110 19.202 19.000 0.154 0.000 1.008 432 A HN 1.287 nan 8.150 nan 0.000 0.497 433 V N 2.548 122.688 119.914 0.378 0.000 2.839 433 V HA -0.121 3.999 4.120 -0.001 0.000 0.296 433 V C 0.738 177.015 176.094 0.305 0.000 1.239 433 V CA 1.133 63.651 62.300 0.364 0.000 1.349 433 V CB -0.891 30.981 31.823 0.082 0.000 0.852 433 V HN 0.916 nan 8.190 nan 0.000 0.504 434 K N 2.646 123.148 120.400 0.171 0.000 2.313 434 K HA 0.850 5.170 4.320 -0.001 0.000 0.235 434 K C -0.114 176.477 176.600 -0.015 0.000 1.035 434 K CA -0.555 55.694 56.287 -0.064 0.000 0.868 434 K CB 1.915 34.302 32.500 -0.189 0.000 1.232 434 K HN 0.785 nan 8.250 nan 0.000 0.459 435 A N 1.114 123.887 122.820 -0.078 0.000 2.269 435 A HA 0.398 4.717 4.320 -0.001 0.000 0.319 435 A C -1.872 175.692 177.584 -0.033 0.000 1.110 435 A CA -1.486 50.536 52.037 -0.026 0.000 0.847 435 A CB 0.079 19.070 19.000 -0.016 0.000 1.161 435 A HN 0.549 nan 8.150 nan 0.000 0.497 436 P HA -0.137 nan 4.420 nan 0.000 0.222 436 P C 1.045 178.333 177.300 -0.020 0.000 1.147 436 P CA 1.955 65.047 63.100 -0.015 0.000 0.790 436 P CB -0.183 31.512 31.700 -0.009 0.000 0.780 437 T N -5.556 108.984 114.554 -0.024 0.000 3.129 437 T HA 0.365 4.715 4.350 -0.001 0.000 0.251 437 T C 1.587 176.265 174.700 -0.037 0.000 1.117 437 T CA 0.616 62.702 62.100 -0.023 0.000 1.034 437 T CB -0.556 68.303 68.868 -0.015 0.000 0.968 437 T HN 0.247 nan 8.240 nan 0.000 0.526 438 G N 0.309 109.073 108.800 -0.060 0.000 2.234 438 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.235 438 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.235 438 G C 0.790 175.611 174.900 -0.132 0.000 0.997 438 G CA -0.014 45.035 45.100 -0.085 0.000 0.623 438 G HN 0.937 nan 8.290 nan 0.000 0.514 439 G N -0.670 108.070 108.800 -0.099 0.000 2.820 439 G HA2 0.469 4.428 3.960 -0.001 0.000 0.158 439 G HA3 0.469 4.428 3.960 -0.001 0.000 0.158 439 G C 0.080 174.843 174.900 -0.229 0.000 1.715 439 G CA 0.596 45.644 45.100 -0.087 0.000 1.057 439 G HN 0.574 nan 8.290 nan 0.000 0.525 440 H N -0.855 118.225 119.070 0.016 0.000 3.008 440 H HA 0.368 4.924 4.556 -0.001 0.000 0.354 440 H C -2.336 173.002 175.328 0.017 0.000 1.252 440 H CA -0.969 55.094 56.048 0.024 0.000 1.117 440 H CB 2.261 32.037 29.762 0.024 0.000 1.857 440 H HN 0.219 nan 8.280 nan 0.000 0.547 441 P HA 0.125 nan 4.420 nan 0.000 0.271 441 P C -0.724 176.599 177.300 0.038 0.000 1.218 441 P CA -0.226 62.932 63.100 0.097 0.000 0.780 441 P CB 1.250 33.028 31.700 0.129 0.000 0.901 442 V N 3.055 122.950 119.914 -0.031 0.000 2.623 442 V HA 0.355 4.474 4.120 -0.001 0.000 0.304 442 V C -0.031 175.966 176.094 -0.163 0.000 1.054 442 V CA -0.663 61.591 62.300 -0.076 0.000 0.882 442 V CB 2.274 34.078 31.823 -0.031 0.000 1.002 442 V HN 0.290 nan 8.190 nan 0.000 0.424 443 V N 5.186 124.959 119.914 -0.235 0.000 2.709 443 V HA 0.697 4.817 4.120 -0.001 0.000 0.308 443 V C -0.463 175.530 176.094 -0.168 0.000 1.062 443 V CA -0.457 61.669 62.300 -0.291 0.000 0.901 443 V CB 1.941 33.380 31.823 -0.640 0.000 1.003 443 V HN 1.071 nan 8.190 nan 0.000 0.425 444 Q N 3.931 123.683 119.800 -0.080 0.000 2.495 444 Q HA 0.748 5.087 4.340 -0.001 0.000 0.287 444 Q C -1.790 174.229 176.000 0.031 0.000 1.078 444 Q CA -0.926 54.842 55.803 -0.058 0.000 0.793 444 Q CB 2.960 31.632 28.738 -0.109 0.000 1.459 444 Q HN 0.620 nan 8.270 nan 0.000 0.422 445 L N 2.623 123.846 121.223 -0.001 0.000 2.262 445 L HA 0.455 4.795 4.340 -0.001 0.000 0.288 445 L C -1.160 175.785 176.870 0.126 0.000 1.035 445 L CA -0.743 54.146 54.840 0.080 0.000 0.820 445 L CB 0.626 42.665 42.059 -0.034 0.000 1.204 445 L HN 0.781 nan 8.230 nan 0.000 0.424 446 H N 2.786 121.904 119.070 0.080 0.000 2.511 446 H HA 0.429 4.984 4.556 -0.001 0.000 0.346 446 H C 0.923 176.355 175.328 0.174 0.000 1.128 446 H CA 0.054 56.163 56.048 0.102 0.000 1.342 446 H CB 1.497 31.300 29.762 0.068 0.000 1.470 446 H HN 0.765 nan 8.280 nan 0.000 0.546 447 G N 1.535 110.486 108.800 0.251 0.000 2.160 447 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.244 447 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.244 447 G C -0.440 174.632 174.900 0.287 0.000 1.022 447 G CA 0.053 45.270 45.100 0.194 0.000 0.741 447 G HN 0.648 nan 8.290 nan 0.000 0.508 448 Y N 1.572 121.963 120.300 0.151 0.000 2.880 448 Y HA 0.618 5.168 4.550 -0.001 0.000 0.329 448 Y C 0.706 176.657 175.900 0.085 0.000 1.156 448 Y CA -1.978 56.224 58.100 0.170 0.000 1.348 448 Y CB 0.136 38.680 38.460 0.141 0.000 1.280 448 Y HN 0.194 nan 8.280 nan 0.000 0.516 449 M N 4.505 124.026 119.600 -0.132 0.000 3.436 449 M HA 0.268 4.748 4.480 -0.001 0.000 0.240 449 M C -0.553 175.547 176.300 -0.335 0.000 1.469 449 M CA 0.403 55.589 55.300 -0.190 0.000 1.622 449 M CB -1.022 31.516 32.600 -0.102 0.000 1.098 449 M HN 0.447 nan 8.290 nan 0.000 0.568 450 E N 0.820 120.657 120.200 -0.605 0.000 2.454 450 E HA 0.410 4.759 4.350 -0.001 0.000 0.279 450 E C -0.849 175.493 176.600 -0.430 0.000 1.029 450 E CA -0.549 55.506 56.400 -0.575 0.000 0.831 450 E CB 1.656 30.836 29.700 -0.867 0.000 1.405 450 E HN 0.248 nan 8.360 nan 0.000 0.463 451 N N 1.665 120.248 118.700 -0.194 0.000 2.752 451 N HA 0.151 4.891 4.740 -0.001 0.000 0.260 451 N C -1.547 173.987 175.510 0.040 0.000 1.562 451 N CA -0.095 52.925 53.050 -0.050 0.000 0.788 451 N CB 0.401 38.865 38.487 -0.039 0.000 1.192 451 N HN 0.145 nan 8.380 nan 0.000 0.503 452 K N 1.130 121.615 120.400 0.141 0.000 2.550 452 K HA 0.457 4.776 4.320 -0.001 0.000 0.252 452 K C -2.872 173.847 176.600 0.199 0.000 0.943 452 K CA -1.503 54.875 56.287 0.151 0.000 0.806 452 K CB 2.454 35.038 32.500 0.139 0.000 1.289 452 K HN 0.122 nan 8.250 nan 0.000 0.435 453 P HA 0.236 nan 4.420 nan 0.000 0.271 453 P C -0.439 176.883 177.300 0.036 0.000 1.216 453 P CA -0.443 62.700 63.100 0.072 0.000 0.771 453 P CB 0.595 32.322 31.700 0.044 0.000 0.864 454 L N 2.034 123.245 121.223 -0.020 0.000 2.491 454 L HA 0.754 5.094 4.340 -0.001 0.000 0.264 454 L C 1.014 177.861 176.870 -0.039 0.000 1.053 454 L CA -0.287 54.522 54.840 -0.052 0.000 0.858 454 L CB 0.436 42.400 42.059 -0.159 0.000 1.519 454 L HN 0.380 nan 8.230 nan 0.000 0.508 455 G N 0.550 109.329 108.800 -0.036 0.000 2.660 455 G HA2 0.525 4.484 3.960 -0.001 0.000 0.305 455 G HA3 0.525 4.484 3.960 -0.001 0.000 0.305 455 G C -1.596 173.287 174.900 -0.030 0.000 1.329 455 G CA -0.275 44.815 45.100 -0.018 0.000 1.000 455 G HN 0.349 nan 8.290 nan 0.000 0.514 456 L N 2.703 123.913 121.223 -0.021 0.000 2.290 456 L HA 0.525 4.865 4.340 -0.001 0.000 0.284 456 L C 0.334 177.233 176.870 0.049 0.000 1.078 456 L CA -0.592 54.245 54.840 -0.004 0.000 0.815 456 L CB 0.939 42.999 42.059 0.002 0.000 1.162 456 L HN 0.670 nan 8.230 nan 0.000 0.435 457 Q N 6.164 126.004 119.800 0.068 0.000 2.342 457 Q HA 0.729 5.068 4.340 -0.001 0.000 0.267 457 Q C -0.930 175.165 176.000 0.157 0.000 1.038 457 Q CA -0.863 55.003 55.803 0.105 0.000 0.832 457 Q CB 2.441 31.231 28.738 0.087 0.000 1.323 457 Q HN 0.758 nan 8.270 nan 0.000 0.448 458 I N -0.822 119.830 120.570 0.136 0.000 2.785 458 I HA 0.867 5.037 4.170 -0.001 0.000 0.302 458 I C -1.244 174.928 176.117 0.091 0.000 1.069 458 I CA -1.332 59.965 61.300 -0.005 0.000 1.045 458 I CB 1.880 39.865 38.000 -0.025 0.000 1.236 458 I HN 0.826 nan 8.210 nan 0.000 0.429 459 F N 3.316 123.152 119.950 -0.190 0.000 2.703 459 F HA 0.605 5.131 4.527 -0.001 0.000 0.308 459 F C -1.722 173.986 175.800 -0.154 0.000 1.126 459 F CA -1.267 56.659 58.000 -0.124 0.000 0.959 459 F CB 0.908 39.856 39.000 -0.087 0.000 1.297 459 F HN 0.198 nan 8.300 nan 0.000 0.441 460 I N 3.061 123.633 120.570 0.004 0.000 2.363 460 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 460 I C 0.862 176.994 176.117 0.025 0.000 1.075 460 I CA 0.114 61.363 61.300 -0.084 0.000 1.333 460 I CB 0.066 38.063 38.000 -0.004 0.000 1.415 460 I HN 0.897 nan 8.210 nan 0.000 0.502 461 G N 5.214 113.915 108.800 -0.165 0.000 2.535 461 G HA2 0.463 4.423 3.960 -0.001 0.000 0.303 461 G HA3 0.463 4.423 3.960 -0.001 0.000 0.303 461 G C -0.053 174.887 174.900 0.067 0.000 1.237 461 G CA -0.266 44.821 45.100 -0.020 0.000 0.986 461 G HN 0.482 nan 8.290 nan 0.000 0.494 462 T N -0.623 113.959 114.554 0.046 0.000 2.788 462 T HA 0.539 4.889 4.350 -0.001 0.000 0.287 462 T C 0.761 175.467 174.700 0.011 0.000 1.007 462 T CA 0.621 62.722 62.100 0.002 0.000 1.005 462 T CB 1.388 70.182 68.868 -0.123 0.000 1.012 462 T HN 0.876 nan 8.240 nan 0.000 0.530 463 A N 0.434 123.266 122.820 0.020 0.000 3.395 463 A HA 0.690 5.010 4.320 -0.001 0.000 0.182 463 A C -0.199 177.383 177.584 -0.002 0.000 0.937 463 A CA -0.299 51.738 52.037 -0.001 0.000 1.147 463 A CB -0.164 18.831 19.000 -0.007 0.000 1.734 463 A HN 0.865 nan 8.150 nan 0.000 0.684 464 D N -1.184 119.214 120.400 -0.003 0.000 4.105 464 D HA -0.136 4.504 4.640 -0.001 0.000 0.289 464 D C -0.503 175.792 176.300 -0.009 0.000 2.261 464 D CA 1.068 55.063 54.000 -0.008 0.000 1.093 464 D CB -0.301 40.503 40.800 0.005 0.000 1.035 464 D HN 0.482 nan 8.370 nan 0.000 1.218 465 E N 1.528 121.726 120.200 -0.004 0.000 2.338 465 E HA 0.113 4.462 4.350 -0.001 0.000 0.231 465 E C 0.206 176.823 176.600 0.028 0.000 1.231 465 E CA 0.221 56.633 56.400 0.020 0.000 1.490 465 E CB 0.008 29.728 29.700 0.032 0.000 1.360 465 E HN 0.191 nan 8.360 nan 0.000 0.435 466 R N -0.455 120.053 120.500 0.014 0.000 2.944 466 R HA 0.503 4.843 4.340 -0.001 0.000 0.233 466 R C 0.450 176.757 176.300 0.012 0.000 1.346 466 R CA -1.123 54.983 56.100 0.010 0.000 1.082 466 R CB 0.802 31.098 30.300 -0.006 0.000 1.434 466 R HN -0.079 nan 8.270 nan 0.000 0.510 467 I N 2.032 122.608 120.570 0.009 0.000 2.519 467 I HA 0.042 4.212 4.170 -0.001 0.000 0.287 467 I C 0.614 176.740 176.117 0.015 0.000 1.047 467 I CA -0.727 60.582 61.300 0.015 0.000 1.381 467 I CB 0.412 38.422 38.000 0.015 0.000 1.417 467 I HN 0.392 nan 8.210 nan 0.000 0.540 468 L N 6.720 127.958 121.223 0.026 0.000 2.578 468 L HA 0.031 4.370 4.340 -0.001 0.000 0.279 468 L C 0.154 177.058 176.870 0.057 0.000 1.227 468 L CA 1.026 55.886 54.840 0.035 0.000 0.900 468 L CB -0.361 41.726 42.059 0.047 0.000 1.144 468 L HN 0.791 nan 8.230 nan 0.000 0.496 469 K N 7.359 127.794 120.400 0.058 0.000 2.542 469 K HA 0.520 4.840 4.320 -0.001 0.000 0.259 469 K C -2.871 173.799 176.600 0.117 0.000 0.932 469 K CA -1.401 54.928 56.287 0.070 0.000 0.820 469 K CB 2.643 35.144 32.500 0.001 0.000 1.345 469 K HN 0.302 nan 8.250 nan 0.000 0.432 470 P HA -0.071 nan 4.420 nan 0.000 0.264 470 P C -0.933 176.444 177.300 0.128 0.000 1.193 470 P CA 0.110 63.357 63.100 0.246 0.000 0.763 470 P CB 0.343 32.100 31.700 0.094 0.000 0.810 471 H N 3.088 122.215 119.070 0.096 0.000 2.819 471 H HA 0.225 4.781 4.556 -0.001 0.000 0.303 471 H C 1.252 176.580 175.328 0.000 0.000 1.058 471 H CA 0.113 56.197 56.048 0.060 0.000 1.471 471 H CB 1.102 30.939 29.762 0.124 0.000 1.480 471 H HN 0.465 nan 8.280 nan 0.000 0.517 472 A N 4.849 127.721 122.820 0.087 0.000 2.067 472 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 472 A C 1.532 179.003 177.584 -0.188 0.000 1.156 472 A CA 0.501 52.433 52.037 -0.175 0.000 0.683 472 A CB -0.343 18.369 19.000 -0.479 0.000 0.808 472 A HN 0.665 nan 8.150 nan 0.000 0.455 473 F N -2.291 117.814 119.950 0.259 0.000 2.765 473 F HA 0.271 4.798 4.527 -0.001 0.000 0.302 473 F C -0.199 175.245 175.800 -0.593 0.000 1.111 473 F CA -0.170 57.737 58.000 -0.154 0.000 1.359 473 F CB 0.148 39.060 39.000 -0.146 0.000 1.097 473 F HN 0.108 nan 8.300 nan 0.000 0.577 474 Y N -0.224 120.046 120.300 -0.051 0.000 2.524 474 Y HA 0.536 5.086 4.550 -0.001 0.000 0.347 474 Y C -0.441 175.428 175.900 -0.053 0.000 1.005 474 Y CA -1.513 56.510 58.100 -0.129 0.000 1.025 474 Y CB 1.483 39.791 38.460 -0.255 0.000 1.275 474 Y HN -0.241 nan 8.280 nan 0.000 0.460 475 Q N 1.566 121.420 119.800 0.090 0.000 2.389 475 Q HA 0.537 4.877 4.340 -0.001 0.000 0.277 475 Q C -0.789 175.267 176.000 0.094 0.000 1.082 475 Q CA -1.070 54.783 55.803 0.083 0.000 0.810 475 Q CB 3.060 31.830 28.738 0.053 0.000 1.374 475 Q HN 0.626 nan 8.270 nan 0.000 0.422 476 V N -0.287 119.683 119.914 0.093 0.000 2.999 476 V HA 0.236 4.355 4.120 -0.001 0.000 0.307 476 V C -0.179 176.005 176.094 0.150 0.000 1.084 476 V CA -0.162 62.193 62.300 0.092 0.000 1.155 476 V CB 0.283 32.151 31.823 0.075 0.000 0.975 476 V HN 0.799 nan 8.190 nan 0.000 0.490 477 H N 1.212 120.313 119.070 0.051 0.000 2.667 477 H HA 0.676 5.231 4.556 -0.001 0.000 0.353 477 H C 0.194 175.540 175.328 0.031 0.000 1.072 477 H CA 0.027 56.119 56.048 0.073 0.000 1.214 477 H CB 1.304 31.161 29.762 0.157 0.000 1.600 477 H HN 1.105 nan 8.280 nan 0.000 0.527 478 R N 3.146 123.549 120.500 -0.162 0.000 2.288 478 R HA 0.624 4.964 4.340 -0.001 0.000 0.330 478 R C 0.397 176.585 176.300 -0.187 0.000 1.069 478 R CA 0.349 56.300 56.100 -0.249 0.000 0.941 478 R CB -1.323 28.640 30.300 -0.562 0.000 0.998 478 R HN 0.692 nan 8.270 nan 0.000 0.452 479 I N 2.035 122.553 120.570 -0.087 0.000 2.696 479 I HA 0.615 4.785 4.170 -0.001 0.000 0.284 479 I C 1.880 177.922 176.117 -0.125 0.000 1.129 479 I CA 0.248 61.535 61.300 -0.022 0.000 1.410 479 I CB -0.435 37.575 38.000 0.016 0.000 1.399 479 I HN 1.101 nan 8.210 nan 0.000 0.579 480 T N 3.251 117.765 114.554 -0.067 0.000 2.413 480 T HA 0.364 4.713 4.350 -0.001 0.000 0.244 480 T C 1.347 176.003 174.700 -0.072 0.000 1.300 480 T CA 2.380 64.436 62.100 -0.072 0.000 1.251 480 T CB -0.535 68.316 68.868 -0.028 0.000 0.865 480 T HN 2.344 nan 8.240 nan 0.000 0.395 481 G N -0.809 107.968 108.800 -0.038 0.000 2.649 481 G HA2 0.584 4.544 3.960 -0.001 0.000 0.290 481 G HA3 0.584 4.544 3.960 -0.001 0.000 0.290 481 G C -1.863 173.030 174.900 -0.011 0.000 1.426 481 G CA -0.582 44.502 45.100 -0.027 0.000 0.794 481 G HN 0.574 nan 8.290 nan 0.000 0.483 482 K N -0.955 119.442 120.400 -0.006 0.000 2.378 482 K HA 0.789 5.108 4.320 -0.001 0.000 0.244 482 K C 1.282 177.888 176.600 0.010 0.000 1.039 482 K CA -0.096 56.196 56.287 0.008 0.000 0.863 482 K CB 0.429 32.933 32.500 0.006 0.000 1.326 482 K HN 0.600 nan 8.250 nan 0.000 0.460 483 T N -0.631 113.933 114.554 0.016 0.000 2.822 483 T HA 0.134 4.483 4.350 -0.001 0.000 0.270 483 T C 0.742 175.449 174.700 0.012 0.000 1.064 483 T CA 2.078 64.186 62.100 0.014 0.000 1.131 483 T CB -0.728 68.150 68.868 0.017 0.000 0.858 483 T HN 0.543 nan 8.240 nan 0.000 0.483 484 V N 0.494 120.415 119.914 0.011 0.000 2.569 484 V HA 0.790 4.909 4.120 -0.001 0.000 0.301 484 V C 0.367 176.463 176.094 0.005 0.000 1.044 484 V CA -0.609 61.697 62.300 0.009 0.000 0.874 484 V CB 0.712 32.541 31.823 0.011 0.000 1.002 484 V HN 0.493 nan 8.190 nan 0.000 0.424 485 T N 2.564 117.121 114.554 0.006 0.000 2.708 485 T HA 0.355 4.704 4.350 -0.001 0.000 0.257 485 T C 1.222 175.923 174.700 0.001 0.000 1.002 485 T CA 0.830 62.933 62.100 0.005 0.000 1.269 485 T CB -0.571 68.305 68.868 0.014 0.000 0.966 485 T HN 0.949 nan 8.240 nan 0.000 0.534 486 T N 2.408 116.954 114.554 -0.012 0.000 2.643 486 T HA 0.084 4.433 4.350 -0.001 0.000 0.256 486 T C 0.963 175.656 174.700 -0.012 0.000 1.061 486 T CA 1.362 63.450 62.100 -0.019 0.000 1.163 486 T CB 0.061 68.899 68.868 -0.051 0.000 0.865 486 T HN 0.657 nan 8.240 nan 0.000 0.407 487 T N 2.438 116.983 114.554 -0.014 0.000 2.861 487 T HA 0.581 4.931 4.350 -0.001 0.000 0.287 487 T C -0.212 174.518 174.700 0.050 0.000 1.003 487 T CA -0.973 61.134 62.100 0.010 0.000 0.977 487 T CB 1.856 70.724 68.868 -0.001 0.000 0.996 487 T HN 0.370 nan 8.240 nan 0.000 0.448 488 S N 1.869 117.615 115.700 0.075 0.000 2.669 488 S HA 0.752 5.222 4.470 -0.001 0.000 0.270 488 S C -0.594 174.132 174.600 0.210 0.000 1.225 488 S CA -0.813 57.472 58.200 0.141 0.000 0.991 488 S CB 0.421 63.670 63.200 0.081 0.000 0.987 488 S HN 0.901 nan 8.310 nan 0.000 0.552 489 Y N -1.610 118.686 120.300 -0.007 0.000 2.669 489 Y HA 0.801 5.350 4.550 -0.001 0.000 0.335 489 Y C -0.870 175.025 175.900 -0.009 0.000 1.116 489 Y CA -1.140 56.957 58.100 -0.006 0.000 1.081 489 Y CB 1.556 40.012 38.460 -0.007 0.000 1.297 489 Y HN 0.799 nan 8.280 nan 0.000 0.484 490 E N 2.265 122.290 120.200 -0.293 0.000 2.307 490 E HA 0.274 4.623 4.350 -0.001 0.000 0.280 490 E C -2.094 174.409 176.600 -0.161 0.000 0.900 490 E CA -0.883 55.307 56.400 -0.350 0.000 0.790 490 E CB 1.996 31.592 29.700 -0.173 0.000 1.261 490 E HN 0.717 nan 8.360 nan 0.000 0.405 491 K N 5.815 126.116 120.400 -0.165 0.000 2.244 491 K HA 0.533 4.852 4.320 -0.001 0.000 0.260 491 K C -0.303 176.270 176.600 -0.046 0.000 0.951 491 K CA -0.465 55.808 56.287 -0.023 0.000 0.826 491 K CB 0.814 33.353 32.500 0.065 0.000 1.108 491 K HN 0.542 nan 8.250 nan 0.000 0.433 492 I N 0.669 121.217 120.570 -0.036 0.000 3.567 492 I HA 0.592 4.761 4.170 -0.001 0.000 0.302 492 I C -0.212 175.871 176.117 -0.056 0.000 1.158 492 I CA -1.109 60.158 61.300 -0.054 0.000 1.027 492 I CB 1.243 39.199 38.000 -0.074 0.000 1.363 492 I HN 0.414 nan 8.210 nan 0.000 0.480 493 V N -3.035 116.834 119.914 -0.075 0.000 5.994 493 V HA 0.971 5.090 4.120 -0.001 0.000 0.290 493 V C 0.480 176.503 176.094 -0.119 0.000 1.597 493 V CA -0.269 61.982 62.300 -0.081 0.000 0.696 493 V CB 0.368 32.156 31.823 -0.059 0.000 1.436 493 V HN 1.816 nan 8.190 nan 0.000 0.409 494 G N 1.114 109.853 108.800 -0.103 0.000 2.610 494 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.136 494 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.136 494 G C 0.212 175.052 174.900 -0.100 0.000 1.070 494 G CA 0.554 45.583 45.100 -0.118 0.000 0.812 494 G HN 1.654 nan 8.290 nan 0.000 0.495 495 N N -1.290 117.367 118.700 -0.071 0.000 2.815 495 N HA -0.257 4.483 4.740 -0.001 0.000 0.247 495 N C 0.220 175.697 175.510 -0.056 0.000 1.030 495 N CA 2.223 55.239 53.050 -0.056 0.000 0.881 495 N CB -0.627 37.828 38.487 -0.053 0.000 1.134 495 N HN 1.793 nan 8.380 nan 0.000 0.582 496 T N -2.149 112.365 114.554 -0.067 0.000 3.435 496 T HA 0.350 4.699 4.350 -0.001 0.000 0.344 496 T C -0.699 173.970 174.700 -0.051 0.000 1.211 496 T CA -0.982 61.088 62.100 -0.049 0.000 1.104 496 T CB 1.827 70.660 68.868 -0.059 0.000 1.196 496 T HN 0.128 nan 8.240 nan 0.000 0.471 497 K N 1.551 121.946 120.400 -0.008 0.000 2.355 497 K HA 0.592 4.912 4.320 -0.001 0.000 0.270 497 K C -0.643 175.971 176.600 0.024 0.000 1.003 497 K CA -0.627 55.661 56.287 0.002 0.000 0.957 497 K CB 0.922 33.438 32.500 0.026 0.000 0.939 497 K HN 0.498 nan 8.250 nan 0.000 0.482 498 V N 3.922 123.845 119.914 0.015 0.000 2.668 498 V HA 0.268 4.388 4.120 -0.001 0.000 0.304 498 V C -0.518 175.610 176.094 0.057 0.000 1.071 498 V CA -0.867 61.462 62.300 0.050 0.000 0.894 498 V CB 1.653 33.464 31.823 -0.020 0.000 1.008 498 V HN 0.610 nan 8.190 nan 0.000 0.425 499 L N 3.526 124.805 121.223 0.093 0.000 2.343 499 L HA 0.613 4.952 4.340 -0.001 0.000 0.275 499 L C 0.087 177.008 176.870 0.086 0.000 1.056 499 L CA -0.379 54.523 54.840 0.103 0.000 0.804 499 L CB 1.606 43.745 42.059 0.133 0.000 1.203 499 L HN 0.676 nan 8.230 nan 0.000 0.440 500 E N 4.297 124.536 120.200 0.066 0.000 2.331 500 E HA 0.252 4.601 4.350 -0.001 0.000 0.243 500 E C -0.942 175.687 176.600 0.047 0.000 0.925 500 E CA -0.531 55.896 56.400 0.045 0.000 0.760 500 E CB 1.719 31.425 29.700 0.010 0.000 1.254 500 E HN 0.331 nan 8.360 nan 0.000 0.419 501 I N -0.020 120.586 120.570 0.061 0.000 2.353 501 I HA 0.514 4.684 4.170 -0.001 0.000 0.293 501 I C -2.722 173.410 176.117 0.025 0.000 0.992 501 I CA -2.975 58.356 61.300 0.053 0.000 1.268 501 I CB 0.271 38.306 38.000 0.059 0.000 1.387 501 I HN 0.095 nan 8.210 nan 0.000 0.478 502 P HA 0.243 nan 4.420 nan 0.000 0.267 502 P C -0.567 176.730 177.300 -0.004 0.000 1.205 502 P CA -0.009 63.093 63.100 0.004 0.000 0.765 502 P CB 0.577 32.281 31.700 0.007 0.000 0.828 503 L N 4.166 125.378 121.223 -0.018 0.000 2.259 503 L HA 0.195 4.535 4.340 -0.001 0.000 0.288 503 L C 0.724 177.591 176.870 -0.005 0.000 1.051 503 L CA -0.434 54.389 54.840 -0.029 0.000 0.824 503 L CB 0.436 42.452 42.059 -0.072 0.000 1.206 503 L HN 0.261 nan 8.230 nan 0.000 0.429 504 E N 5.041 125.246 120.200 0.008 0.000 2.229 504 E HA 0.165 4.515 4.350 -0.001 0.000 0.283 504 E C -1.828 174.801 176.600 0.047 0.000 1.030 504 E CA -1.792 54.625 56.400 0.028 0.000 0.836 504 E CB 1.506 31.217 29.700 0.019 0.000 1.068 504 E HN 0.333 nan 8.360 nan 0.000 0.401 505 P HA -0.140 nan 4.420 nan 0.000 0.216 505 P C 0.828 178.159 177.300 0.051 0.000 1.153 505 P CA 1.307 64.469 63.100 0.103 0.000 0.848 505 P CB 0.268 32.037 31.700 0.114 0.000 0.787 506 K N -0.678 119.744 120.400 0.036 0.000 2.173 506 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 506 K C 1.497 178.105 176.600 0.013 0.000 1.046 506 K CA 1.718 58.017 56.287 0.020 0.000 0.929 506 K CB -0.748 31.762 32.500 0.018 0.000 0.720 506 K HN 0.144 nan 8.250 nan 0.000 0.453 507 N N 0.160 118.868 118.700 0.012 0.000 2.235 507 N HA 0.045 4.785 4.740 -0.001 0.000 0.209 507 N C -0.605 174.900 175.510 -0.007 0.000 1.122 507 N CA -0.098 52.953 53.050 0.001 0.000 0.845 507 N CB 0.189 38.674 38.487 -0.002 0.000 1.004 507 N HN 0.245 nan 8.380 nan 0.000 0.499 508 N N 0.307 119.008 118.700 0.003 0.000 2.869 508 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 508 N C -0.637 174.865 175.510 -0.014 0.000 1.104 508 N CA 0.283 53.327 53.050 -0.009 0.000 0.760 508 N CB -0.499 37.965 38.487 -0.038 0.000 1.108 508 N HN 0.039 nan 8.380 nan 0.000 0.555 509 M N -1.459 118.150 119.600 0.015 0.000 2.576 509 M HA -0.233 4.246 4.480 -0.001 0.000 0.200 509 M C 0.180 176.450 176.300 -0.049 0.000 0.487 509 M CA 1.416 56.715 55.300 -0.002 0.000 0.553 509 M CB -2.472 30.148 32.600 0.034 0.000 2.042 509 M HN 0.543 nan 8.290 nan 0.000 0.758 510 R N 0.314 120.785 120.500 -0.049 0.000 2.532 510 R HA 0.766 5.106 4.340 -0.001 0.000 0.295 510 R C -0.602 175.668 176.300 -0.049 0.000 0.968 510 R CA 0.235 56.298 56.100 -0.062 0.000 0.916 510 R CB 1.502 31.767 30.300 -0.059 0.000 1.124 510 R HN 0.281 nan 8.270 nan 0.000 0.463 511 A N 2.840 125.623 122.820 -0.062 0.000 2.359 511 A HA 0.400 4.719 4.320 -0.001 0.000 0.303 511 A C -1.002 176.552 177.584 -0.050 0.000 1.066 511 A CA -0.736 51.271 52.037 -0.050 0.000 0.730 511 A CB 1.816 20.786 19.000 -0.051 0.000 1.211 511 A HN 0.725 nan 8.150 nan 0.000 0.439 512 T N 4.117 118.652 114.554 -0.031 0.000 2.727 512 T HA 0.360 4.709 4.350 -0.001 0.000 0.298 512 T C 0.190 174.865 174.700 -0.041 0.000 0.942 512 T CA -0.165 61.921 62.100 -0.022 0.000 0.997 512 T CB -0.065 68.796 68.868 -0.011 0.000 0.917 512 T HN 0.398 nan 8.240 nan 0.000 0.487 513 I N 5.419 125.978 120.570 -0.018 0.000 2.308 513 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 513 I C 0.623 176.666 176.117 -0.123 0.000 1.078 513 I CA -0.626 60.668 61.300 -0.009 0.000 1.292 513 I CB -0.001 38.057 38.000 0.097 0.000 1.423 513 I HN 0.724 nan 8.210 nan 0.000 0.493 514 D N 4.454 124.705 120.400 -0.248 0.000 2.822 514 D HA 0.052 4.692 4.640 -0.001 0.000 0.327 514 D C 0.460 176.631 176.300 -0.215 0.000 1.577 514 D CA -0.190 53.499 54.000 -0.518 0.000 0.785 514 D CB -0.389 39.747 40.800 -1.107 0.000 1.199 514 D HN 0.543 nan 8.370 nan 0.000 0.443 515 C N -1.361 117.884 119.300 -0.091 0.000 3.486 515 C HA 0.833 5.292 4.460 -0.001 0.000 0.264 515 C C 0.652 175.633 174.990 -0.016 0.000 1.756 515 C CA -0.395 58.580 59.018 -0.071 0.000 1.764 515 C CB -0.602 27.085 27.740 -0.089 0.000 3.238 515 C HN 0.402 nan 8.230 nan 0.000 0.524 516 A N 1.312 124.149 122.820 0.029 0.000 2.444 516 A HA 0.738 5.057 4.320 -0.001 0.000 0.332 516 A C 0.567 178.195 177.584 0.073 0.000 1.430 516 A CA 0.553 52.622 52.037 0.054 0.000 0.975 516 A CB -0.339 18.692 19.000 0.052 0.000 1.147 516 A HN 0.834 nan 8.150 nan 0.000 0.524 517 G N 0.764 109.640 108.800 0.125 0.000 2.601 517 G HA2 0.677 4.636 3.960 -0.001 0.000 0.317 517 G HA3 0.677 4.636 3.960 -0.001 0.000 0.317 517 G C -0.615 174.357 174.900 0.120 0.000 1.246 517 G CA -0.733 44.470 45.100 0.171 0.000 1.012 517 G HN 0.616 nan 8.290 nan 0.000 0.494 518 I N -0.108 120.534 120.570 0.120 0.000 2.533 518 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 518 I C -1.067 175.032 176.117 -0.030 0.000 1.056 518 I CA -0.720 60.606 61.300 0.043 0.000 1.057 518 I CB 2.205 40.158 38.000 -0.078 0.000 1.240 518 I HN 0.283 nan 8.210 nan 0.000 0.423 519 L N 6.494 127.647 121.223 -0.117 0.000 2.331 519 L HA 0.605 4.945 4.340 -0.001 0.000 0.275 519 L C -0.667 176.016 176.870 -0.312 0.000 1.022 519 L CA -0.185 54.418 54.840 -0.394 0.000 0.812 519 L CB 1.274 43.200 42.059 -0.223 0.000 1.257 519 L HN 0.441 nan 8.230 nan 0.000 0.435 520 K N 3.541 123.616 120.400 -0.543 0.000 2.270 520 K HA 0.528 4.847 4.320 -0.001 0.000 0.255 520 K C -1.546 174.681 176.600 -0.622 0.000 0.936 520 K CA -0.576 55.232 56.287 -0.799 0.000 0.809 520 K CB 1.388 33.220 32.500 -1.113 0.000 1.131 520 K HN 0.550 nan 8.250 nan 0.000 0.427 521 L N 3.057 124.008 121.223 -0.453 0.000 2.344 521 L HA 0.504 4.844 4.340 -0.001 0.000 0.272 521 L C 0.785 177.593 176.870 -0.102 0.000 1.035 521 L CA -0.586 54.145 54.840 -0.183 0.000 0.807 521 L CB 0.858 42.877 42.059 -0.067 0.000 1.237 521 L HN 0.431 nan 8.230 nan 0.000 0.442 522 R N 1.322 121.836 120.500 0.023 0.000 2.522 522 R HA 0.055 4.395 4.340 -0.001 0.000 0.284 522 R C 0.765 177.084 176.300 0.032 0.000 1.032 522 R CA 0.084 56.221 56.100 0.060 0.000 1.049 522 R CB 0.127 30.470 30.300 0.072 0.000 0.956 522 R HN 0.668 nan 8.270 nan 0.000 0.422 523 N N 2.005 120.682 118.700 -0.038 0.000 2.025 523 N HA -0.251 4.489 4.740 -0.001 0.000 0.194 523 N C 1.756 177.287 175.510 0.035 0.000 1.044 523 N CA 1.393 54.381 53.050 -0.103 0.000 0.851 523 N CB -0.134 38.213 38.487 -0.232 0.000 1.036 523 N HN 0.650 nan 8.380 nan 0.000 0.422 524 A N 1.376 124.207 122.820 0.019 0.000 1.986 524 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 524 A C 1.789 179.409 177.584 0.060 0.000 1.171 524 A CA 1.608 53.668 52.037 0.038 0.000 0.640 524 A CB -0.456 18.556 19.000 0.021 0.000 0.811 524 A HN 0.248 nan 8.150 nan 0.000 0.451 525 D N -0.188 120.249 120.400 0.063 0.000 2.123 525 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 525 D C 1.924 178.272 176.300 0.081 0.000 0.992 525 D CA 1.367 55.404 54.000 0.062 0.000 0.833 525 D CB -0.091 40.742 40.800 0.055 0.000 0.954 525 D HN 0.397 nan 8.370 nan 0.000 0.455 526 I N 1.137 121.792 120.570 0.142 0.000 2.206 526 I HA -0.137 4.033 4.170 -0.001 0.000 0.239 526 I C 2.052 178.252 176.117 0.139 0.000 1.078 526 I CA 0.748 62.137 61.300 0.149 0.000 1.367 526 I CB -1.223 36.932 38.000 0.258 0.000 1.078 526 I HN 0.011 nan 8.210 nan 0.000 0.413 527 E N 1.070 121.401 120.200 0.218 0.000 2.401 527 E HA -0.225 4.125 4.350 -0.001 0.000 0.204 527 E C 2.212 178.863 176.600 0.084 0.000 1.036 527 E CA 0.724 57.219 56.400 0.158 0.000 0.856 527 E CB -0.177 29.610 29.700 0.145 0.000 0.770 527 E HN 0.496 nan 8.360 nan 0.000 0.527 528 L N 1.072 122.336 121.223 0.068 0.000 2.007 528 L HA -0.069 4.270 4.340 -0.001 0.000 0.205 528 L C 1.316 178.204 176.870 0.030 0.000 1.073 528 L CA 0.535 55.401 54.840 0.042 0.000 0.744 528 L CB -0.271 41.809 42.059 0.036 0.000 0.898 528 L HN 0.158 nan 8.230 nan 0.000 0.435 529 R N 2.160 122.674 120.500 0.024 0.000 2.537 529 R HA -0.049 4.291 4.340 -0.001 0.000 0.281 529 R C -0.085 176.220 176.300 0.008 0.000 0.988 529 R CA -0.044 56.062 56.100 0.010 0.000 1.077 529 R CB 0.059 30.359 30.300 -0.000 0.000 0.932 529 R HN 0.095 nan 8.270 nan 0.000 0.409 530 K N 1.590 121.993 120.400 0.006 0.000 2.412 530 K HA 0.096 4.416 4.320 -0.001 0.000 0.281 530 K C 0.719 177.319 176.600 -0.001 0.000 1.027 530 K CA 1.060 57.350 56.287 0.005 0.000 0.989 530 K CB 0.405 32.908 32.500 0.004 0.000 0.935 530 K HN 0.871 nan 8.250 nan 0.000 0.475 531 G N 2.807 111.607 108.800 -0.000 0.000 2.481 531 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.200 531 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.200 531 G C -0.284 174.610 174.900 -0.010 0.000 1.012 531 G CA -0.152 44.944 45.100 -0.006 0.000 0.676 531 G HN 0.609 nan 8.290 nan 0.000 0.488 532 E N 1.747 121.941 120.200 -0.010 0.000 2.316 532 E HA 0.593 4.942 4.350 -0.001 0.000 0.275 532 E C 1.317 177.926 176.600 0.015 0.000 1.029 532 E CA 0.742 57.134 56.400 -0.013 0.000 0.871 532 E CB 1.091 30.778 29.700 -0.020 0.000 1.022 532 E HN 0.483 nan 8.360 nan 0.000 0.418 533 T N -0.380 114.184 114.554 0.017 0.000 3.004 533 T HA 0.241 4.591 4.350 -0.001 0.000 0.266 533 T C -0.210 174.526 174.700 0.060 0.000 0.986 533 T CA -0.498 61.622 62.100 0.034 0.000 0.902 533 T CB 0.160 69.039 68.868 0.020 0.000 1.118 533 T HN 0.264 nan 8.240 nan 0.000 0.522 534 D N 3.014 123.461 120.400 0.078 0.000 2.249 534 D HA 0.368 5.007 4.640 -0.001 0.000 0.246 534 D C 0.305 176.778 176.300 0.289 0.000 1.114 534 D CA -0.451 53.636 54.000 0.146 0.000 0.854 534 D CB 1.929 42.801 40.800 0.120 0.000 1.132 534 D HN 0.562 nan 8.370 nan 0.000 0.461 535 I N -1.445 119.252 120.570 0.212 0.000 2.428 535 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 535 I C 1.270 177.432 176.117 0.075 0.000 1.019 535 I CA -0.608 60.785 61.300 0.155 0.000 1.351 535 I CB 1.468 39.504 38.000 0.060 0.000 1.412 535 I HN 0.304 nan 8.210 nan 0.000 0.513 536 G N 5.639 114.244 108.800 -0.324 0.000 2.464 536 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.217 536 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.217 536 G C 0.958 175.647 174.900 -0.352 0.000 1.138 536 G CA -0.313 44.249 45.100 -0.898 0.000 0.793 536 G HN 0.773 nan 8.290 nan 0.000 0.539 537 R N 0.392 120.771 120.500 -0.202 0.000 2.523 537 R HA 0.004 4.344 4.340 -0.001 0.000 0.281 537 R C 1.129 177.400 176.300 -0.047 0.000 0.969 537 R CA 0.755 56.795 56.100 -0.099 0.000 1.093 537 R CB 0.156 30.423 30.300 -0.056 0.000 0.917 537 R HN 0.076 nan 8.270 nan 0.000 0.408 538 K N 1.623 122.010 120.400 -0.023 0.000 3.529 538 K HA -0.334 3.985 4.320 -0.001 0.000 0.313 538 K C -0.604 176.018 176.600 0.036 0.000 1.316 538 K CA 2.028 58.320 56.287 0.008 0.000 0.988 538 K CB -1.577 30.924 32.500 0.003 0.000 1.252 538 K HN 0.842 nan 8.250 nan 0.000 0.438 539 N N 0.167 118.893 118.700 0.044 0.000 2.767 539 N HA 0.113 4.852 4.740 -0.001 0.000 0.238 539 N C -0.070 175.571 175.510 0.219 0.000 1.083 539 N CA 0.574 53.708 53.050 0.140 0.000 0.964 539 N CB 0.395 39.004 38.487 0.204 0.000 1.252 539 N HN 0.339 nan 8.380 nan 0.000 0.512 540 T N -0.627 114.029 114.554 0.170 0.000 3.145 540 T HA 0.311 4.660 4.350 -0.001 0.000 0.281 540 T C 0.549 175.230 174.700 -0.031 0.000 1.003 540 T CA -0.412 61.786 62.100 0.163 0.000 0.901 540 T CB 0.252 69.207 68.868 0.144 0.000 1.112 540 T HN 0.261 nan 8.240 nan 0.000 0.535 541 R N 0.354 120.867 120.500 0.022 0.000 2.536 541 R HA 0.819 5.159 4.340 -0.001 0.000 0.279 541 R C -0.993 175.257 176.300 -0.082 0.000 1.001 541 R CA -0.438 55.628 56.100 -0.057 0.000 1.027 541 R CB 1.673 31.972 30.300 -0.001 0.000 1.096 541 R HN 0.132 nan 8.270 nan 0.000 0.502 542 V N 1.457 121.277 119.914 -0.156 0.000 3.206 542 V HA 0.559 4.679 4.120 -0.001 0.000 0.305 542 V C -0.966 175.054 176.094 -0.124 0.000 1.257 542 V CA -0.901 61.313 62.300 -0.144 0.000 1.057 542 V CB 2.735 34.333 31.823 -0.375 0.000 1.075 542 V HN 0.681 nan 8.190 nan 0.000 0.443 543 R N 1.145 121.568 120.500 -0.127 0.000 2.651 543 R HA 0.627 4.967 4.340 -0.001 0.000 0.278 543 R C -1.701 174.441 176.300 -0.264 0.000 1.010 543 R CA -0.798 55.210 56.100 -0.154 0.000 0.896 543 R CB 2.231 32.460 30.300 -0.118 0.000 1.211 543 R HN 0.509 nan 8.270 nan 0.000 0.456 544 L N 3.114 124.148 121.223 -0.315 0.000 2.278 544 L HA 0.340 4.679 4.340 -0.001 0.000 0.287 544 L C -0.434 175.842 176.870 -0.990 0.000 1.072 544 L CA -0.630 53.859 54.840 -0.584 0.000 0.819 544 L CB 1.323 43.112 42.059 -0.449 0.000 1.176 544 L HN 0.251 nan 8.230 nan 0.000 0.435 545 V N 4.185 123.402 119.914 -1.163 0.000 2.427 545 V HA 0.446 4.565 4.120 -0.001 0.000 0.286 545 V C -0.380 175.020 176.094 -1.158 0.000 1.034 545 V CA -0.477 61.125 62.300 -1.163 0.000 0.893 545 V CB 1.195 32.132 31.823 -1.477 0.000 0.982 545 V HN 0.357 nan 8.190 nan 0.000 0.452 546 F N 3.409 123.229 119.950 -0.218 0.000 2.520 546 F HA 0.780 5.306 4.527 -0.001 0.000 0.322 546 F C 0.230 176.008 175.800 -0.037 0.000 1.103 546 F CA -0.893 57.052 58.000 -0.091 0.000 0.926 546 F CB 1.640 40.596 39.000 -0.074 0.000 1.154 546 F HN 0.255 nan 8.300 nan 0.000 0.453 547 R N 1.036 121.627 120.500 0.151 0.000 2.854 547 R HA 0.937 5.276 4.340 -0.001 0.000 0.271 547 R C -1.643 174.560 176.300 -0.161 0.000 0.994 547 R CA -1.278 54.825 56.100 0.006 0.000 0.945 547 R CB 2.984 33.299 30.300 0.024 0.000 1.194 547 R HN 0.587 nan 8.270 nan 0.000 0.476 548 V N -1.026 118.679 119.914 -0.348 0.000 2.891 548 V HA 0.451 4.570 4.120 -0.001 0.000 0.304 548 V C -1.137 174.617 176.094 -0.566 0.000 1.171 548 V CA -1.097 60.956 62.300 -0.412 0.000 0.943 548 V CB 2.155 33.830 31.823 -0.246 0.000 1.037 548 V HN 0.758 nan 8.190 nan 0.000 0.427 549 H N 4.436 123.478 119.070 -0.046 0.000 2.638 549 H HA 0.570 5.125 4.556 -0.001 0.000 0.303 549 H C -0.562 174.725 175.328 -0.069 0.000 1.034 549 H CA -0.629 55.400 56.048 -0.032 0.000 1.225 549 H CB 1.820 31.588 29.762 0.010 0.000 1.394 549 H HN 0.673 nan 8.280 nan 0.000 0.477 550 I N 5.642 126.194 120.570 -0.031 0.000 2.291 550 I HA 0.183 4.353 4.170 -0.001 0.000 0.292 550 I C -2.260 173.888 176.117 0.052 0.000 1.064 550 I CA -1.786 59.481 61.300 -0.055 0.000 1.269 550 I CB 0.764 38.637 38.000 -0.212 0.000 1.418 550 I HN 0.146 nan 8.210 nan 0.000 0.485 551 P HA 0.225 nan 4.420 nan 0.000 0.276 551 P C -0.590 176.783 177.300 0.121 0.000 1.230 551 P CA -0.198 62.959 63.100 0.095 0.000 0.776 551 P CB 0.856 32.607 31.700 0.085 0.000 0.888 552 E N 0.582 120.848 120.200 0.109 0.000 2.259 552 E HA 0.254 4.603 4.350 -0.001 0.000 0.257 552 E C 0.716 177.368 176.600 0.086 0.000 0.998 552 E CA -0.594 55.877 56.400 0.119 0.000 0.866 552 E CB 0.892 30.666 29.700 0.125 0.000 1.220 552 E HN 0.273 nan 8.360 nan 0.000 0.415 553 S N 0.036 115.782 115.700 0.077 0.000 2.474 553 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 553 S C 1.662 176.288 174.600 0.045 0.000 0.997 553 S CA 1.152 59.384 58.200 0.053 0.000 0.949 553 S CB -0.131 63.094 63.200 0.042 0.000 0.766 553 S HN 0.540 nan 8.310 nan 0.000 0.517 554 S N 0.290 116.020 115.700 0.050 0.000 2.575 554 S HA 0.427 4.896 4.470 -0.001 0.000 0.215 554 S C 1.464 176.088 174.600 0.040 0.000 0.966 554 S CA 0.385 58.610 58.200 0.041 0.000 0.911 554 S CB 0.006 63.231 63.200 0.043 0.000 0.780 554 S HN 0.720 nan 8.310 nan 0.000 0.514 555 G N 1.295 110.123 108.800 0.047 0.000 2.159 555 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.256 555 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.256 555 G C 0.176 175.103 174.900 0.046 0.000 0.977 555 G CA -0.199 44.927 45.100 0.043 0.000 0.652 555 G HN 0.444 nan 8.290 nan 0.000 0.531 556 R N -0.187 120.347 120.500 0.056 0.000 2.543 556 R HA 0.609 4.948 4.340 -0.001 0.000 0.268 556 R C 0.269 176.611 176.300 0.069 0.000 1.067 556 R CA -0.625 55.510 56.100 0.058 0.000 1.142 556 R CB 0.576 30.913 30.300 0.062 0.000 1.110 556 R HN 0.172 nan 8.270 nan 0.000 0.549 557 I N 2.687 123.296 120.570 0.066 0.000 2.464 557 I HA 0.154 4.323 4.170 -0.001 0.000 0.277 557 I C -0.252 175.915 176.117 0.084 0.000 1.040 557 I CA -0.712 60.636 61.300 0.080 0.000 1.153 557 I CB 1.406 39.454 38.000 0.080 0.000 1.274 557 I HN 0.110 nan 8.210 nan 0.000 0.469 558 V N 5.472 125.424 119.914 0.063 0.000 2.387 558 V HA 0.210 4.329 4.120 -0.001 0.000 0.260 558 V C 0.768 176.875 176.094 0.021 0.000 1.054 558 V CA -0.093 62.227 62.300 0.033 0.000 0.967 558 V CB 0.692 32.508 31.823 -0.013 0.000 1.036 558 V HN 0.695 nan 8.190 nan 0.000 0.481 559 S N 6.337 122.096 115.700 0.097 0.000 2.457 559 S HA 0.700 5.169 4.470 -0.001 0.000 0.289 559 S C -0.361 174.270 174.600 0.052 0.000 1.163 559 S CA -0.470 57.826 58.200 0.160 0.000 1.078 559 S CB 1.190 64.632 63.200 0.402 0.000 0.987 559 S HN 0.409 nan 8.310 nan 0.000 0.482 560 L N 2.671 123.867 121.223 -0.045 0.000 2.313 560 L HA 0.687 5.027 4.340 -0.001 0.000 0.268 560 L C -0.066 176.802 176.870 -0.003 0.000 1.010 560 L CA -0.201 54.620 54.840 -0.031 0.000 0.814 560 L CB 1.487 43.497 42.059 -0.081 0.000 1.304 560 L HN 0.727 nan 8.230 nan 0.000 0.441 561 Q N -0.007 119.817 119.800 0.040 0.000 2.479 561 Q HA 0.661 5.000 4.340 -0.001 0.000 0.276 561 Q C -1.986 174.066 176.000 0.087 0.000 0.989 561 Q CA -0.502 55.349 55.803 0.081 0.000 0.864 561 Q CB 2.226 31.039 28.738 0.125 0.000 1.444 561 Q HN 0.703 nan 8.270 nan 0.000 0.388 562 T N 0.869 115.502 114.554 0.132 0.000 2.868 562 T HA 0.864 5.214 4.350 -0.001 0.000 0.306 562 T C -1.567 173.241 174.700 0.180 0.000 1.224 562 T CA -0.374 61.812 62.100 0.144 0.000 1.012 562 T CB 1.695 70.647 68.868 0.139 0.000 1.221 562 T HN 0.713 nan 8.240 nan 0.000 0.499 563 A N 1.502 124.388 122.820 0.110 0.000 2.414 563 A HA 0.848 5.168 4.320 -0.001 0.000 0.306 563 A C 0.392 178.036 177.584 0.100 0.000 1.054 563 A CA -0.735 51.319 52.037 0.029 0.000 0.724 563 A CB 1.180 20.143 19.000 -0.062 0.000 1.267 563 A HN 1.005 nan 8.150 nan 0.000 0.418 564 S N 2.196 117.963 115.700 0.113 0.000 2.625 564 S HA 0.238 4.707 4.470 -0.001 0.000 0.258 564 S C 0.274 174.888 174.600 0.023 0.000 1.256 564 S CA -0.603 57.662 58.200 0.108 0.000 0.983 564 S CB 0.014 63.285 63.200 0.118 0.000 1.032 564 S HN 0.701 nan 8.310 nan 0.000 0.572 565 N N 2.489 121.196 118.700 0.012 0.000 2.467 565 N HA 0.332 5.071 4.740 -0.001 0.000 0.262 565 N C -2.414 173.074 175.510 -0.038 0.000 1.234 565 N CA -1.237 51.805 53.050 -0.013 0.000 0.952 565 N CB -0.054 38.423 38.487 -0.016 0.000 1.158 565 N HN 0.509 nan 8.380 nan 0.000 0.463 566 P HA 0.092 nan 4.420 nan 0.000 0.269 566 P C -0.533 176.717 177.300 -0.083 0.000 1.211 566 P CA 0.468 63.531 63.100 -0.062 0.000 0.781 566 P CB 0.739 32.407 31.700 -0.053 0.000 0.877 567 I N -0.291 120.219 120.570 -0.100 0.000 2.607 567 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 567 I C 0.067 176.121 176.117 -0.105 0.000 1.129 567 I CA -1.007 60.227 61.300 -0.110 0.000 1.042 567 I CB 2.271 40.207 38.000 -0.107 0.000 1.242 567 I HN 0.217 nan 8.210 nan 0.000 0.421 568 E N 3.599 123.765 120.200 -0.057 0.000 2.249 568 E HA 0.353 4.702 4.350 -0.001 0.000 0.280 568 E C -0.448 176.189 176.600 0.061 0.000 1.016 568 E CA -0.227 56.191 56.400 0.030 0.000 0.830 568 E CB 1.379 31.190 29.700 0.184 0.000 1.081 568 E HN 0.705 nan 8.360 nan 0.000 0.395 569 C N 2.158 121.465 119.300 0.012 0.000 3.188 569 C HA 0.306 4.765 4.460 -0.001 0.000 0.315 569 C C 0.868 175.940 174.990 0.137 0.000 1.285 569 C CA -0.127 58.930 59.018 0.064 0.000 1.729 569 C CB -0.148 27.556 27.740 -0.060 0.000 2.257 569 C HN 0.688 nan 8.230 nan 0.000 0.645 570 S N 1.569 117.344 115.700 0.126 0.000 2.430 570 S HA 0.050 4.519 4.470 -0.001 0.000 0.282 570 S C 1.189 175.850 174.600 0.102 0.000 1.186 570 S CA -0.047 58.229 58.200 0.126 0.000 1.060 570 S CB 0.286 63.551 63.200 0.110 0.000 0.966 570 S HN 0.596 nan 8.310 nan 0.000 0.501 571 Q N 4.897 124.754 119.800 0.096 0.000 2.047 571 Q HA -0.273 4.067 4.340 -0.001 0.000 0.211 571 Q C 2.165 178.193 176.000 0.047 0.000 1.005 571 Q CA 2.091 57.927 55.803 0.056 0.000 0.866 571 Q CB -0.217 28.554 28.738 0.054 0.000 0.938 571 Q HN 0.856 nan 8.270 nan 0.000 0.414 572 R N -0.463 120.074 120.500 0.063 0.000 2.070 572 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 572 R C 2.486 178.836 176.300 0.084 0.000 1.138 572 R CA 1.785 57.931 56.100 0.077 0.000 0.936 572 R CB -0.319 30.019 30.300 0.063 0.000 0.839 572 R HN 0.242 nan 8.270 nan 0.000 0.429 573 S N 0.672 116.414 115.700 0.070 0.000 2.380 573 S HA -0.218 4.252 4.470 -0.001 0.000 0.229 573 S C 1.987 176.628 174.600 0.068 0.000 1.043 573 S CA 1.434 59.675 58.200 0.067 0.000 1.038 573 S CB -0.368 62.878 63.200 0.076 0.000 0.872 573 S HN 0.591 nan 8.310 nan 0.000 0.456 574 A N 0.404 123.257 122.820 0.056 0.000 2.076 574 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 574 A C 1.856 179.317 177.584 -0.205 0.000 1.160 574 A CA 2.113 54.091 52.037 -0.099 0.000 0.653 574 A CB -0.637 18.229 19.000 -0.224 0.000 0.801 574 A HN 0.665 nan 8.150 nan 0.000 0.455 575 H N -1.049 117.936 119.070 -0.141 0.000 2.476 575 H HA 0.140 4.695 4.556 -0.001 0.000 0.292 575 H C 1.871 177.176 175.328 -0.038 0.000 1.019 575 H CA 1.216 57.198 56.048 -0.109 0.000 1.330 575 H CB 0.227 29.941 29.762 -0.080 0.000 1.451 575 H HN 0.414 nan 8.280 nan 0.000 0.535 576 E N 0.700 120.830 120.200 -0.118 0.000 2.045 576 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 576 E C 0.450 177.017 176.600 -0.055 0.000 0.968 576 E CA 0.107 56.428 56.400 -0.133 0.000 0.813 576 E CB -0.061 29.620 29.700 -0.031 0.000 0.780 576 E HN 0.353 nan 8.360 nan 0.000 0.455 577 L N 4.760 125.987 121.223 0.007 0.000 2.462 577 L HA 0.103 4.443 4.340 -0.001 0.000 0.272 577 L C -1.874 175.046 176.870 0.084 0.000 1.166 577 L CA -1.437 53.430 54.840 0.045 0.000 0.880 577 L CB -0.015 42.078 42.059 0.057 0.000 1.142 577 L HN -0.017 nan 8.230 nan 0.000 0.473 578 P HA 0.309 nan 4.420 nan 0.000 0.277 578 P C -1.026 176.413 177.300 0.233 0.000 1.271 578 P CA -0.606 62.630 63.100 0.227 0.000 0.795 578 P CB 1.424 33.309 31.700 0.309 0.000 1.101 579 M N -1.458 118.335 119.600 0.321 0.000 2.342 579 M HA 0.331 4.811 4.480 -0.001 0.000 0.260 579 M C -1.932 174.522 176.300 0.256 0.000 1.023 579 M CA -0.694 54.737 55.300 0.218 0.000 0.919 579 M CB 0.794 33.447 32.600 0.088 0.000 2.048 579 M HN -0.140 nan 8.290 nan 0.000 0.479 580 V N 3.717 123.792 119.914 0.268 0.000 2.583 580 V HA 0.375 4.495 4.120 -0.001 0.000 0.287 580 V C 0.800 176.967 176.094 0.122 0.000 1.051 580 V CA 0.398 62.865 62.300 0.278 0.000 1.010 580 V CB 0.999 32.968 31.823 0.244 0.000 0.988 580 V HN 1.055 nan 8.190 nan 0.000 0.478 581 E N 3.193 123.455 120.200 0.103 0.000 2.571 581 E HA 0.290 4.640 4.350 -0.001 0.000 0.222 581 E C 0.137 176.768 176.600 0.052 0.000 0.904 581 E CA -0.460 55.965 56.400 0.042 0.000 1.157 581 E CB 0.857 30.560 29.700 0.005 0.000 1.158 581 E HN 0.653 nan 8.360 nan 0.000 0.540 582 R N 1.532 122.084 120.500 0.087 0.000 2.535 582 R HA 0.242 4.582 4.340 -0.001 0.000 0.274 582 R C -1.446 174.920 176.300 0.111 0.000 1.090 582 R CA -0.525 55.624 56.100 0.081 0.000 0.930 582 R CB 1.966 32.300 30.300 0.058 0.000 1.223 582 R HN 0.117 nan 8.270 nan 0.000 0.441 583 Q N 1.269 121.138 119.800 0.115 0.000 2.340 583 Q HA 0.258 4.597 4.340 -0.001 0.000 0.268 583 Q C -0.536 175.517 176.000 0.088 0.000 1.031 583 Q CA -0.788 55.095 55.803 0.134 0.000 0.804 583 Q CB 2.247 31.140 28.738 0.259 0.000 1.286 583 Q HN 0.491 nan 8.270 nan 0.000 0.448 584 D N 2.326 122.750 120.400 0.040 0.000 2.149 584 D HA -0.078 4.561 4.640 -0.001 0.000 0.198 584 D C -0.375 175.954 176.300 0.049 0.000 0.990 584 D CA 1.529 55.536 54.000 0.012 0.000 0.839 584 D CB 0.434 41.202 40.800 -0.054 0.000 0.948 584 D HN 0.634 nan 8.370 nan 0.000 0.460 585 T N -0.610 114.005 114.554 0.101 0.000 2.909 585 T HA 0.277 4.627 4.350 -0.001 0.000 0.299 585 T C -0.340 174.518 174.700 0.263 0.000 1.073 585 T CA -0.801 61.391 62.100 0.152 0.000 0.999 585 T CB 2.037 71.009 68.868 0.175 0.000 1.098 585 T HN -0.121 nan 8.240 nan 0.000 0.477 586 D N 0.865 121.353 120.400 0.147 0.000 2.392 586 D HA 0.159 4.798 4.640 -0.001 0.000 0.206 586 D C 0.932 177.021 176.300 -0.352 0.000 1.046 586 D CA 0.331 54.378 54.000 0.078 0.000 0.865 586 D CB 0.731 41.541 40.800 0.017 0.000 0.969 586 D HN 0.604 nan 8.370 nan 0.000 0.509 587 S N -0.361 115.059 115.700 -0.466 0.000 2.661 587 S HA 0.636 5.105 4.470 -0.001 0.000 0.268 587 S C -0.772 173.555 174.600 -0.455 0.000 1.162 587 S CA -0.673 56.906 58.200 -1.034 0.000 0.817 587 S CB 2.323 65.016 63.200 -0.844 0.000 1.141 587 S HN 0.367 nan 8.310 nan 0.000 0.477 588 C N -0.226 118.816 119.300 -0.429 0.000 3.037 588 C HA 0.698 5.157 4.460 -0.001 0.000 0.335 588 C C -1.735 173.286 174.990 0.051 0.000 1.333 588 C CA -0.702 58.295 59.018 -0.036 0.000 1.211 588 C CB -0.646 27.211 27.740 0.195 0.000 1.377 588 C HN 1.698 nan 8.230 nan 0.000 0.451 589 L N 1.689 123.024 121.223 0.187 0.000 2.399 589 L HA 0.846 5.186 4.340 -0.001 0.000 0.265 589 L C 1.792 178.821 176.870 0.266 0.000 1.089 589 L CA 0.242 55.214 54.840 0.220 0.000 0.802 589 L CB -0.155 42.011 42.059 0.178 0.000 1.180 589 L HN 1.800 nan 8.230 nan 0.000 0.454 590 V N -1.214 118.735 119.914 0.058 0.000 2.352 590 V HA -0.440 3.679 4.120 -0.001 0.000 0.266 590 V C 2.058 178.024 176.094 -0.213 0.000 1.117 590 V CA 2.531 64.695 62.300 -0.228 0.000 1.109 590 V CB -2.241 29.349 31.823 -0.389 0.000 0.705 590 V HN 0.910 nan 8.190 nan 0.000 0.455 591 Y N 2.175 122.503 120.300 0.045 0.000 2.293 591 Y HA 0.301 4.851 4.550 -0.001 0.000 0.291 591 Y C 2.203 178.145 175.900 0.071 0.000 1.137 591 Y CA 1.263 59.385 58.100 0.036 0.000 1.202 591 Y CB -0.688 37.797 38.460 0.042 0.000 0.990 591 Y HN 0.714 nan 8.280 nan 0.000 0.537 592 G N -0.339 108.646 108.800 0.308 0.000 2.575 592 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.267 592 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.267 592 G C 0.724 175.725 174.900 0.168 0.000 1.264 592 G CA -0.107 45.158 45.100 0.275 0.000 0.935 592 G HN 1.243 nan 8.290 nan 0.000 0.568 593 G N -1.166 107.687 108.800 0.089 0.000 2.225 593 G HA2 0.093 4.053 3.960 -0.001 0.000 0.264 593 G HA3 0.093 4.053 3.960 -0.001 0.000 0.264 593 G C 0.143 175.068 174.900 0.042 0.000 1.060 593 G CA 1.738 46.867 45.100 0.049 0.000 0.833 593 G HN 1.528 nan 8.290 nan 0.000 0.498 594 Q N -0.651 119.172 119.800 0.038 0.000 2.375 594 Q HA 0.532 4.872 4.340 -0.001 0.000 0.271 594 Q C -0.114 175.884 176.000 -0.004 0.000 1.074 594 Q CA -0.845 54.977 55.803 0.032 0.000 0.808 594 Q CB 1.194 29.971 28.738 0.064 0.000 1.327 594 Q HN 0.360 nan 8.270 nan 0.000 0.441 595 Q N 4.276 124.072 119.800 -0.006 0.000 2.288 595 Q HA 0.255 4.595 4.340 -0.001 0.000 0.258 595 Q C -1.257 174.700 176.000 -0.071 0.000 0.957 595 Q CA -0.012 55.770 55.803 -0.034 0.000 0.919 595 Q CB 0.845 29.576 28.738 -0.011 0.000 1.185 595 Q HN 0.715 nan 8.270 nan 0.000 0.408 596 M N 5.950 125.482 119.600 -0.113 0.000 2.227 596 M HA 0.419 4.898 4.480 -0.001 0.000 0.335 596 M C -1.443 174.733 176.300 -0.207 0.000 1.053 596 M CA -0.629 54.590 55.300 -0.135 0.000 0.973 596 M CB 1.008 33.508 32.600 -0.167 0.000 1.623 596 M HN 0.636 nan 8.290 nan 0.000 0.434 597 I N 5.442 125.873 120.570 -0.231 0.000 2.325 597 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 597 I C -0.977 175.054 176.117 -0.143 0.000 1.019 597 I CA -0.651 60.450 61.300 -0.332 0.000 1.302 597 I CB 1.180 38.938 38.000 -0.402 0.000 1.401 597 I HN 0.564 nan 8.210 nan 0.000 0.485 598 L N 6.911 128.084 121.223 -0.082 0.000 2.287 598 L HA 0.424 4.763 4.340 -0.001 0.000 0.287 598 L C -0.130 176.876 176.870 0.227 0.000 1.022 598 L CA 0.199 55.069 54.840 0.050 0.000 0.814 598 L CB 1.565 43.602 42.059 -0.037 0.000 1.217 598 L HN 0.468 nan 8.230 nan 0.000 0.420 599 T N 3.748 118.439 114.554 0.228 0.000 2.779 599 T HA 0.850 5.199 4.350 -0.001 0.000 0.280 599 T C 0.137 174.966 174.700 0.215 0.000 0.987 599 T CA -0.200 62.038 62.100 0.230 0.000 0.966 599 T CB 1.376 70.304 68.868 0.100 0.000 0.933 599 T HN 0.828 nan 8.240 nan 0.000 0.442 600 G N 2.106 110.901 108.800 -0.010 0.000 2.578 600 G HA2 0.567 4.526 3.960 -0.001 0.000 0.302 600 G HA3 0.567 4.526 3.960 -0.001 0.000 0.302 600 G C -2.025 172.377 174.900 -0.830 0.000 1.243 600 G CA -0.735 44.192 45.100 -0.289 0.000 0.843 600 G HN 0.556 nan 8.290 nan 0.000 0.486 601 Q N -0.330 119.052 119.800 -0.697 0.000 2.413 601 Q HA 0.508 4.848 4.340 -0.001 0.000 0.276 601 Q C -0.825 174.958 176.000 -0.363 0.000 1.099 601 Q CA -0.943 54.564 55.803 -0.492 0.000 0.814 601 Q CB 2.078 30.753 28.738 -0.105 0.000 1.379 601 Q HN 0.507 nan 8.270 nan 0.000 0.436 602 N N 0.018 118.589 118.700 -0.214 0.000 2.862 602 N HA -0.148 4.591 4.740 -0.001 0.000 0.248 602 N C -1.516 174.106 175.510 0.186 0.000 1.116 602 N CA 0.736 53.774 53.050 -0.020 0.000 0.727 602 N CB -1.564 36.935 38.487 0.019 0.000 1.083 602 N HN 0.522 nan 8.380 nan 0.000 0.555 603 F N 0.277 120.241 119.950 0.024 0.000 2.420 603 F HA 0.333 4.859 4.527 -0.001 0.000 0.352 603 F C 1.786 177.594 175.800 0.013 0.000 1.108 603 F CA -0.287 57.729 58.000 0.026 0.000 1.162 603 F CB 0.975 40.001 39.000 0.044 0.000 1.118 603 F HN 0.063 nan 8.300 nan 0.000 0.510 604 T N -1.761 112.910 114.554 0.195 0.000 2.675 604 T HA 0.261 4.611 4.350 -0.001 0.000 0.241 604 T C 0.607 175.349 174.700 0.071 0.000 0.949 604 T CA -0.447 61.713 62.100 0.099 0.000 1.077 604 T CB 1.115 70.017 68.868 0.057 0.000 1.797 604 T HN 0.353 nan 8.240 nan 0.000 0.551 605 S N 0.129 115.852 115.700 0.038 0.000 2.603 605 S HA 0.267 4.736 4.470 -0.001 0.000 0.232 605 S C 1.019 175.625 174.600 0.011 0.000 1.016 605 S CA -0.493 57.719 58.200 0.020 0.000 0.976 605 S CB 0.178 63.385 63.200 0.012 0.000 0.921 605 S HN 0.606 nan 8.310 nan 0.000 0.516 606 E N 1.532 121.741 120.200 0.016 0.000 2.460 606 E HA 0.210 4.560 4.350 -0.001 0.000 0.200 606 E C -0.179 176.425 176.600 0.007 0.000 1.011 606 E CA 0.047 56.453 56.400 0.010 0.000 0.912 606 E CB 0.360 30.068 29.700 0.013 0.000 0.953 606 E HN 0.211 nan 8.360 nan 0.000 0.494 607 S N 2.233 117.938 115.700 0.008 0.000 2.544 607 S HA 0.052 4.522 4.470 -0.001 0.000 0.290 607 S C 0.278 174.854 174.600 -0.040 0.000 1.276 607 S CA 0.550 58.739 58.200 -0.017 0.000 1.075 607 S CB 0.454 63.627 63.200 -0.046 0.000 0.849 607 S HN -0.008 nan 8.310 nan 0.000 0.494 608 K N 2.015 122.392 120.400 -0.038 0.000 2.385 608 K HA 0.574 4.894 4.320 -0.001 0.000 0.248 608 K C -1.038 175.513 176.600 -0.081 0.000 0.955 608 K CA -0.770 55.486 56.287 -0.051 0.000 0.816 608 K CB 2.050 34.534 32.500 -0.027 0.000 1.250 608 K HN 0.327 nan 8.250 nan 0.000 0.434 609 V N 2.428 122.276 119.914 -0.110 0.000 2.409 609 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 609 V C -0.310 175.670 176.094 -0.190 0.000 1.020 609 V CA -0.889 61.313 62.300 -0.163 0.000 0.848 609 V CB 1.790 33.515 31.823 -0.163 0.000 0.990 609 V HN 0.407 nan 8.190 nan 0.000 0.430 610 V N 5.092 124.725 119.914 -0.468 0.000 2.732 610 V HA 0.578 4.697 4.120 -0.001 0.000 0.310 610 V C -0.666 175.098 176.094 -0.551 0.000 1.053 610 V CA -0.670 61.302 62.300 -0.547 0.000 0.957 610 V CB 1.861 33.131 31.823 -0.922 0.000 1.018 610 V HN 0.629 nan 8.190 nan 0.000 0.452 611 F N 1.508 121.176 119.950 -0.471 0.000 2.482 611 F HA 0.691 5.217 4.527 -0.001 0.000 0.331 611 F C 0.491 176.076 175.800 -0.357 0.000 1.115 611 F CA -0.366 57.441 58.000 -0.322 0.000 0.955 611 F CB 2.315 41.113 39.000 -0.337 0.000 1.136 611 F HN 0.601 nan 8.300 nan 0.000 0.452 612 T N -0.321 114.289 114.554 0.093 0.000 2.916 612 T HA 0.607 4.956 4.350 -0.001 0.000 0.292 612 T C -1.054 173.930 174.700 0.473 0.000 1.055 612 T CA -0.944 61.277 62.100 0.201 0.000 1.009 612 T CB 2.511 71.486 68.868 0.179 0.000 1.118 612 T HN 0.405 nan 8.240 nan 0.000 0.497 613 E N 0.947 121.439 120.200 0.486 0.000 2.224 613 E HA 0.457 4.806 4.350 -0.001 0.000 0.265 613 E C -1.226 175.546 176.600 0.287 0.000 0.878 613 E CA -0.587 56.090 56.400 0.462 0.000 0.759 613 E CB 2.534 32.546 29.700 0.520 0.000 1.164 613 E HN 0.672 nan 8.360 nan 0.000 0.414 614 K N 1.328 121.862 120.400 0.223 0.000 2.477 614 K HA 0.488 4.807 4.320 -0.001 0.000 0.255 614 K C -0.716 175.960 176.600 0.125 0.000 0.952 614 K CA -0.484 55.897 56.287 0.157 0.000 0.826 614 K CB 1.559 34.141 32.500 0.137 0.000 1.331 614 K HN 0.384 nan 8.250 nan 0.000 0.437 615 T N 0.092 114.705 114.554 0.097 0.000 2.881 615 T HA 0.072 4.421 4.350 -0.001 0.000 0.278 615 T C 1.379 176.115 174.700 0.062 0.000 0.982 615 T CA -0.445 61.701 62.100 0.076 0.000 0.989 615 T CB 1.252 70.158 68.868 0.063 0.000 1.058 615 T HN 0.761 nan 8.240 nan 0.000 0.529 616 T N -2.090 112.493 114.554 0.049 0.000 3.025 616 T HA -0.119 4.231 4.350 -0.001 0.000 0.270 616 T C 1.261 175.982 174.700 0.036 0.000 1.126 616 T CA 1.013 63.136 62.100 0.038 0.000 1.105 616 T CB -0.385 68.501 68.868 0.029 0.000 0.884 616 T HN 0.543 nan 8.240 nan 0.000 0.522 617 D N 1.505 121.929 120.400 0.040 0.000 2.363 617 D HA 0.120 4.759 4.640 -0.001 0.000 0.220 617 D C 1.763 178.086 176.300 0.039 0.000 0.994 617 D CA 0.876 54.898 54.000 0.036 0.000 0.890 617 D CB -0.782 40.040 40.800 0.037 0.000 0.906 617 D HN 0.608 nan 8.370 nan 0.000 0.530 618 G N 0.344 109.173 108.800 0.047 0.000 2.153 618 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.252 618 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.252 618 G C 0.062 174.994 174.900 0.055 0.000 0.994 618 G CA 0.083 45.213 45.100 0.049 0.000 0.698 618 G HN 0.322 nan 8.290 nan 0.000 0.521 619 Q N 0.204 120.040 119.800 0.061 0.000 2.271 619 Q HA 0.457 4.796 4.340 -0.001 0.000 0.258 619 Q C 0.534 176.586 176.000 0.086 0.000 0.936 619 Q CA -0.520 55.322 55.803 0.065 0.000 0.909 619 Q CB 1.417 30.189 28.738 0.057 0.000 1.253 619 Q HN 0.743 nan 8.270 nan 0.000 0.440 620 Q N 1.189 121.042 119.800 0.089 0.000 2.271 620 Q HA 0.123 4.462 4.340 -0.001 0.000 0.273 620 Q C 0.108 176.182 176.000 0.124 0.000 1.051 620 Q CA 0.361 56.232 55.803 0.114 0.000 0.901 620 Q CB 0.624 29.421 28.738 0.099 0.000 1.174 620 Q HN 0.481 nan 8.270 nan 0.000 0.385 621 I N 0.460 121.131 120.570 0.169 0.000 3.790 621 I HA 0.295 4.465 4.170 -0.001 0.000 0.305 621 I C -0.322 175.948 176.117 0.254 0.000 1.253 621 I CA 0.234 61.636 61.300 0.169 0.000 1.355 621 I CB -0.353 37.736 38.000 0.149 0.000 1.137 621 I HN 0.791 nan 8.210 nan 0.000 0.435 622 W N 1.854 123.175 121.300 0.034 0.000 3.256 622 W HA 0.522 5.182 4.660 -0.001 0.000 0.324 622 W C -1.164 175.386 176.519 0.051 0.000 1.196 622 W CA -0.706 56.644 57.345 0.008 0.000 1.206 622 W CB 1.314 30.746 29.460 -0.047 0.000 1.385 622 W HN -0.089 nan 8.180 nan 0.000 0.522 623 E N 5.924 125.855 120.200 -0.447 0.000 2.281 623 E HA 0.446 4.796 4.350 -0.001 0.000 0.266 623 E C -1.602 174.526 176.600 -0.788 0.000 0.893 623 E CA -0.612 55.472 56.400 -0.525 0.000 0.798 623 E CB 1.226 30.814 29.700 -0.187 0.000 1.245 623 E HN 0.389 nan 8.360 nan 0.000 0.410 624 M N 3.324 122.377 119.600 -0.912 0.000 2.267 624 M HA 0.282 4.761 4.480 -0.001 0.000 0.289 624 M C -1.175 174.924 176.300 -0.334 0.000 1.043 624 M CA -0.537 54.377 55.300 -0.643 0.000 0.928 624 M CB 1.978 34.095 32.600 -0.805 0.000 1.613 624 M HN 0.638 nan 8.290 nan 0.000 0.450 625 E N 2.147 122.221 120.200 -0.210 0.000 2.259 625 E HA 0.654 5.004 4.350 -0.001 0.000 0.281 625 E C -0.937 175.592 176.600 -0.118 0.000 1.027 625 E CA -0.289 56.035 56.400 -0.128 0.000 0.838 625 E CB 1.330 30.969 29.700 -0.102 0.000 1.066 625 E HN 0.753 nan 8.360 nan 0.000 0.401 626 A N 2.924 125.700 122.820 -0.073 0.000 2.293 626 A HA 0.363 4.683 4.320 -0.001 0.000 0.302 626 A C -0.131 177.406 177.584 -0.077 0.000 1.119 626 A CA -0.560 51.410 52.037 -0.112 0.000 0.823 626 A CB 0.915 19.866 19.000 -0.081 0.000 1.097 626 A HN 0.689 nan 8.150 nan 0.000 0.491 627 T N 0.152 114.661 114.554 -0.075 0.000 2.891 627 T HA 0.476 4.826 4.350 -0.001 0.000 0.315 627 T C -0.023 174.655 174.700 -0.037 0.000 1.054 627 T CA -0.364 61.706 62.100 -0.050 0.000 0.958 627 T CB -0.545 68.298 68.868 -0.041 0.000 1.008 627 T HN 1.243 nan 8.240 nan 0.000 0.521 628 V N -0.515 119.379 119.914 -0.035 0.000 2.488 628 V HA 0.590 4.710 4.120 -0.001 0.000 0.277 628 V C 0.526 176.619 176.094 -0.002 0.000 1.046 628 V CA -0.751 61.541 62.300 -0.014 0.000 0.986 628 V CB -0.460 31.343 31.823 -0.034 0.000 0.989 628 V HN 0.902 nan 8.190 nan 0.000 0.475 629 D N 3.005 123.420 120.400 0.026 0.000 2.389 629 D HA 0.417 5.057 4.640 -0.001 0.000 0.278 629 D C 0.959 177.231 176.300 -0.047 0.000 1.398 629 D CA 0.498 54.492 54.000 -0.010 0.000 1.090 629 D CB 0.249 41.043 40.800 -0.010 0.000 1.108 629 D HN 1.248 nan 8.370 nan 0.000 0.532 630 K N -0.227 120.150 120.400 -0.038 0.000 2.469 630 K HA 0.431 4.751 4.320 -0.001 0.000 0.201 630 K C 1.619 178.191 176.600 -0.047 0.000 1.028 630 K CA 1.027 57.290 56.287 -0.040 0.000 1.170 630 K CB -0.976 31.509 32.500 -0.025 0.000 0.874 630 K HN 0.730 nan 8.250 nan 0.000 0.507 631 D N 0.250 120.614 120.400 -0.060 0.000 2.091 631 D HA 0.277 4.917 4.640 -0.001 0.000 0.199 631 D C 1.121 177.379 176.300 -0.070 0.000 0.980 631 D CA 1.814 55.780 54.000 -0.056 0.000 0.831 631 D CB -0.156 40.612 40.800 -0.054 0.000 0.987 631 D HN 0.811 nan 8.370 nan 0.000 0.460 632 K N -2.347 117.988 120.400 -0.109 0.000 2.568 632 K HA 0.823 5.142 4.320 -0.001 0.000 0.273 632 K C -0.321 176.148 176.600 -0.218 0.000 0.951 632 K CA 0.223 56.436 56.287 -0.123 0.000 0.854 632 K CB 1.130 33.568 32.500 -0.102 0.000 1.424 632 K HN 1.453 nan 8.250 nan 0.000 0.427 633 S N -0.975 114.605 115.700 -0.199 0.000 2.669 633 S HA 0.801 5.271 4.470 -0.001 0.000 0.266 633 S C 0.344 174.864 174.600 -0.133 0.000 1.149 633 S CA 0.434 58.455 58.200 -0.298 0.000 0.842 633 S CB -0.480 62.540 63.200 -0.301 0.000 1.160 633 S HN 2.031 nan 8.310 nan 0.000 0.487 634 Q N 0.538 120.298 119.800 -0.067 0.000 2.247 634 Q HA 0.767 5.106 4.340 -0.001 0.000 0.184 634 Q C -1.196 174.832 176.000 0.047 0.000 1.067 634 Q CA -0.279 55.540 55.803 0.027 0.000 1.115 634 Q CB -1.483 27.317 28.738 0.104 0.000 1.147 634 Q HN 0.743 nan 8.270 nan 0.000 0.599 635 P HA -0.107 nan 4.420 nan 0.000 0.202 635 P C -0.265 177.070 177.300 0.058 0.000 1.189 635 P CA 1.166 64.289 63.100 0.039 0.000 0.921 635 P CB -0.010 31.702 31.700 0.019 0.000 0.756 636 N N 1.451 120.165 118.700 0.023 0.000 2.955 636 N HA 0.356 5.096 4.740 -0.001 0.000 0.242 636 N C -0.160 175.375 175.510 0.041 0.000 1.123 636 N CA -0.255 52.760 53.050 -0.059 0.000 0.949 636 N CB 0.178 38.525 38.487 -0.235 0.000 1.214 636 N HN 0.379 nan 8.380 nan 0.000 0.504 637 M N -0.846 118.970 119.600 0.359 0.000 2.363 637 M HA 0.321 4.801 4.480 -0.001 0.000 0.256 637 M C -2.328 174.293 176.300 0.534 0.000 1.005 637 M CA -0.698 54.907 55.300 0.508 0.000 0.890 637 M CB 0.786 33.581 32.600 0.324 0.000 2.101 637 M HN -0.094 nan 8.290 nan 0.000 0.476 638 L N 3.148 124.620 121.223 0.415 0.000 2.357 638 L HA 0.654 4.994 4.340 -0.001 0.000 0.273 638 L C -1.072 176.002 176.870 0.339 0.000 1.080 638 L CA -0.339 54.647 54.840 0.242 0.000 0.803 638 L CB 1.346 43.325 42.059 -0.133 0.000 1.174 638 L HN 0.656 nan 8.230 nan 0.000 0.443 639 F N 2.128 122.058 119.950 -0.035 0.000 2.332 639 F HA 0.406 4.933 4.527 -0.000 0.000 0.368 639 F C -0.211 175.546 175.800 -0.073 0.000 1.110 639 F CA -1.037 56.940 58.000 -0.038 0.000 1.087 639 F CB 1.395 40.385 39.000 -0.017 0.000 1.235 639 F HN 0.070 nan 8.300 nan 0.000 0.470 640 V N 2.545 122.451 119.914 -0.014 0.000 2.427 640 V HA 0.254 4.374 4.120 -0.001 0.000 0.286 640 V C -0.055 175.991 176.094 -0.080 0.000 1.034 640 V CA -0.963 61.292 62.300 -0.075 0.000 0.893 640 V CB 1.648 33.362 31.823 -0.182 0.000 0.982 640 V HN 0.667 nan 8.190 nan 0.000 0.452 641 E N 4.656 124.813 120.200 -0.071 0.000 2.081 641 E HA 0.348 4.697 4.350 -0.001 0.000 0.281 641 E C -0.491 176.022 176.600 -0.145 0.000 0.986 641 E CA -0.591 55.764 56.400 -0.073 0.000 0.796 641 E CB 0.846 30.520 29.700 -0.045 0.000 1.085 641 E HN 0.675 nan 8.360 nan 0.000 0.398 642 I N 7.541 128.013 120.570 -0.163 0.000 2.741 642 I HA 0.002 4.172 4.170 -0.001 0.000 0.288 642 I C -1.680 174.312 176.117 -0.209 0.000 1.192 642 I CA -1.146 59.988 61.300 -0.276 0.000 1.426 642 I CB 0.148 38.048 38.000 -0.165 0.000 1.367 642 I HN 0.389 nan 8.210 nan 0.000 0.563 643 P HA 0.140 nan 4.420 nan 0.000 0.278 643 P C -0.662 176.665 177.300 0.045 0.000 1.258 643 P CA -0.563 62.435 63.100 -0.170 0.000 0.811 643 P CB 0.862 32.380 31.700 -0.303 0.000 1.063 644 E N 0.501 120.725 120.200 0.039 0.000 2.383 644 E HA 0.026 4.376 4.350 -0.001 0.000 0.264 644 E C -0.841 175.703 176.600 -0.092 0.000 1.050 644 E CA -0.432 55.967 56.400 -0.002 0.000 0.896 644 E CB 0.234 29.940 29.700 0.010 0.000 0.982 644 E HN 0.349 nan 8.360 nan 0.000 0.424 645 Y N 3.376 123.328 120.300 -0.579 0.000 2.301 645 Y HA 0.074 4.624 4.550 -0.001 0.000 0.328 645 Y C 1.421 176.944 175.900 -0.629 0.000 1.242 645 Y CA -0.050 57.525 58.100 -0.876 0.000 1.323 645 Y CB 0.776 38.501 38.460 -1.224 0.000 1.266 645 Y HN 0.582 nan 8.280 nan 0.000 0.527 646 R N 1.741 121.317 120.500 -1.540 0.000 2.103 646 R HA -0.219 4.120 4.340 -0.001 0.000 0.234 646 R C 0.187 176.164 176.300 -0.539 0.000 1.132 646 R CA 1.762 57.300 56.100 -0.937 0.000 0.925 646 R CB -0.726 28.871 30.300 -1.170 0.000 0.842 646 R HN 0.520 nan 8.270 nan 0.000 0.430 647 N N 1.711 120.149 118.700 -0.438 0.000 2.558 647 N HA 0.028 4.768 4.740 -0.001 0.000 0.233 647 N C 0.142 175.618 175.510 -0.056 0.000 1.038 647 N CA -0.408 52.556 53.050 -0.143 0.000 0.934 647 N CB 1.035 39.510 38.487 -0.020 0.000 1.175 647 N HN 0.378 nan 8.380 nan 0.000 0.512 648 K N 1.857 122.087 120.400 -0.284 0.000 2.504 648 K HA -0.095 4.225 4.320 -0.001 0.000 0.195 648 K C 0.083 176.538 176.600 -0.241 0.000 1.036 648 K CA 1.044 57.123 56.287 -0.348 0.000 0.984 648 K CB -0.178 32.036 32.500 -0.475 0.000 0.788 648 K HN 0.656 nan 8.250 nan 0.000 0.488 649 H N 1.647 120.657 119.070 -0.100 0.000 2.526 649 H HA 0.190 4.746 4.556 -0.001 0.000 0.274 649 H C 0.807 176.093 175.328 -0.069 0.000 0.999 649 H CA -0.635 55.367 56.048 -0.076 0.000 1.157 649 H CB -0.082 29.651 29.762 -0.048 0.000 1.407 649 H HN 0.271 nan 8.280 nan 0.000 0.568 650 I N -0.906 119.669 120.570 0.009 0.000 3.094 650 I HA -0.049 4.121 4.170 -0.001 0.000 0.291 650 I C 0.774 176.873 176.117 -0.029 0.000 1.250 650 I CA 0.147 61.429 61.300 -0.030 0.000 1.401 650 I CB 0.836 38.761 38.000 -0.126 0.000 1.343 650 I HN 0.050 nan 8.210 nan 0.000 0.599 651 R N 2.335 122.818 120.500 -0.029 0.000 2.476 651 R HA 0.257 4.597 4.340 -0.001 0.000 0.276 651 R C -0.457 175.820 176.300 -0.039 0.000 0.941 651 R CA 0.108 56.191 56.100 -0.028 0.000 1.088 651 R CB 0.225 30.513 30.300 -0.020 0.000 1.216 651 R HN 0.880 nan 8.270 nan 0.000 0.533 652 T N 0.265 114.792 114.554 -0.044 0.000 2.912 652 T HA 0.457 4.807 4.350 -0.001 0.000 0.299 652 T C -2.953 171.719 174.700 -0.046 0.000 1.052 652 T CA -2.046 60.028 62.100 -0.044 0.000 0.996 652 T CB 2.768 71.617 68.868 -0.033 0.000 1.070 652 T HN -0.246 nan 8.240 nan 0.000 0.465 653 P HA 0.217 nan 4.420 nan 0.000 0.264 653 P C -0.769 176.525 177.300 -0.010 0.000 1.183 653 P CA -0.256 62.870 63.100 0.044 0.000 0.763 653 P CB 0.332 32.104 31.700 0.121 0.000 0.807 654 V N 4.278 124.159 119.914 -0.054 0.000 2.630 654 V HA 0.354 4.474 4.120 -0.001 0.000 0.305 654 V C 0.344 176.457 176.094 0.030 0.000 1.046 654 V CA -0.581 61.692 62.300 -0.045 0.000 0.934 654 V CB 1.757 33.466 31.823 -0.189 0.000 1.003 654 V HN 0.386 nan 8.190 nan 0.000 0.451 655 K N 2.596 123.043 120.400 0.078 0.000 2.235 655 K HA 0.743 5.062 4.320 -0.001 0.000 0.266 655 K C -0.780 175.950 176.600 0.217 0.000 0.980 655 K CA -0.445 55.898 56.287 0.094 0.000 0.849 655 K CB 1.935 34.455 32.500 0.034 0.000 1.098 655 K HN 0.635 nan 8.250 nan 0.000 0.445 656 V N -0.379 119.721 119.914 0.311 0.000 3.155 656 V HA 0.584 4.704 4.120 -0.001 0.000 0.313 656 V C -0.852 175.464 176.094 0.370 0.000 1.162 656 V CA -1.174 61.399 62.300 0.456 0.000 1.048 656 V CB 2.018 34.305 31.823 0.774 0.000 1.092 656 V HN 0.774 nan 8.190 nan 0.000 0.447 657 N N 0.108 118.999 118.700 0.319 0.000 2.321 657 N HA 0.888 5.628 4.740 -0.001 0.000 0.290 657 N C -1.352 174.128 175.510 -0.050 0.000 1.212 657 N CA -0.575 52.532 53.050 0.095 0.000 0.767 657 N CB 2.434 40.975 38.487 0.090 0.000 1.494 657 N HN 0.904 nan 8.380 nan 0.000 0.479 658 F N -1.185 118.567 119.950 -0.330 0.000 2.631 658 F HA 0.768 5.295 4.527 -0.001 0.000 0.308 658 F C -1.716 173.850 175.800 -0.390 0.000 1.097 658 F CA -1.322 56.212 58.000 -0.777 0.000 0.952 658 F CB 0.889 38.878 39.000 -1.685 0.000 1.307 658 F HN 0.549 nan 8.300 nan 0.000 0.450 659 Y N -0.233 120.049 120.300 -0.029 0.000 2.625 659 Y HA 0.826 5.376 4.550 -0.001 0.000 0.338 659 Y C -2.034 173.865 175.900 -0.002 0.000 1.123 659 Y CA -2.212 55.872 58.100 -0.026 0.000 1.046 659 Y CB 0.955 39.363 38.460 -0.087 0.000 1.299 659 Y HN 0.582 nan 8.280 nan 0.000 0.464 660 V N 3.761 123.817 119.914 0.237 0.000 2.472 660 V HA 0.528 4.647 4.120 -0.001 0.000 0.290 660 V C -0.379 175.831 176.094 0.194 0.000 1.037 660 V CA -0.714 61.635 62.300 0.082 0.000 0.908 660 V CB 1.413 33.184 31.823 -0.086 0.000 0.985 660 V HN 0.832 nan 8.190 nan 0.000 0.454 661 I N 3.860 124.516 120.570 0.144 0.000 2.582 661 I HA 0.555 4.724 4.170 -0.001 0.000 0.292 661 I C -1.037 175.120 176.117 0.066 0.000 1.066 661 I CA -0.501 60.881 61.300 0.137 0.000 1.053 661 I CB 2.204 40.339 38.000 0.226 0.000 1.241 661 I HN 0.601 nan 8.210 nan 0.000 0.421 662 N N 6.271 125.002 118.700 0.052 0.000 2.918 662 N HA 0.509 5.249 4.740 -0.001 0.000 0.270 662 N C -0.429 175.096 175.510 0.024 0.000 1.536 662 N CA -0.172 52.898 53.050 0.034 0.000 0.877 662 N CB 1.455 39.964 38.487 0.036 0.000 1.190 662 N HN 0.964 nan 8.380 nan 0.000 0.492 663 G N 0.608 109.422 108.800 0.024 0.000 2.697 663 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 663 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 663 G C 0.599 175.508 174.900 0.015 0.000 1.179 663 G CA -0.364 44.746 45.100 0.016 0.000 0.765 663 G HN 0.363 nan 8.290 nan 0.000 0.649 664 K N 0.268 120.674 120.400 0.011 0.000 2.066 664 K HA -0.237 4.082 4.320 -0.001 0.000 0.221 664 K C 1.989 178.584 176.600 -0.007 0.000 1.056 664 K CA 2.343 58.633 56.287 0.005 0.000 0.950 664 K CB -0.138 32.364 32.500 0.003 0.000 0.726 664 K HN 0.541 nan 8.250 nan 0.000 0.456 665 R N 0.140 120.635 120.500 -0.008 0.000 2.515 665 R HA 0.126 4.466 4.340 -0.001 0.000 0.294 665 R C -0.304 175.987 176.300 -0.014 0.000 1.021 665 R CA 0.074 56.165 56.100 -0.016 0.000 1.081 665 R CB 0.468 30.762 30.300 -0.010 0.000 1.263 665 R HN 0.050 nan 8.270 nan 0.000 0.557 666 K N 1.832 122.227 120.400 -0.008 0.000 2.624 666 K HA 0.200 4.520 4.320 -0.001 0.000 0.200 666 K C -0.599 176.005 176.600 0.006 0.000 1.036 666 K CA -0.369 55.918 56.287 0.000 0.000 1.029 666 K CB 1.035 33.539 32.500 0.007 0.000 1.317 666 K HN 0.143 nan 8.250 nan 0.000 0.555 667 R N -0.721 119.763 120.500 -0.026 0.000 2.803 667 R HA 0.486 4.825 4.340 -0.001 0.000 0.276 667 R C -0.134 176.147 176.300 -0.033 0.000 0.978 667 R CA -0.831 55.242 56.100 -0.045 0.000 0.939 667 R CB 1.215 31.382 30.300 -0.222 0.000 1.179 667 R HN 0.248 nan 8.270 nan 0.000 0.472 668 S N 1.041 116.755 115.700 0.024 0.000 2.634 668 S HA 0.148 4.617 4.470 -0.001 0.000 0.261 668 S C 0.036 174.616 174.600 -0.033 0.000 1.271 668 S CA -0.857 57.367 58.200 0.039 0.000 0.985 668 S CB 0.864 64.129 63.200 0.110 0.000 0.968 668 S HN 0.579 nan 8.310 nan 0.000 0.568 669 Q N 1.039 120.819 119.800 -0.033 0.000 2.354 669 Q HA 0.365 4.704 4.340 -0.001 0.000 0.244 669 Q C -2.438 173.500 176.000 -0.105 0.000 0.969 669 Q CA -2.010 53.748 55.803 -0.075 0.000 0.885 669 Q CB -0.048 28.648 28.738 -0.069 0.000 1.241 669 Q HN 0.477 nan 8.270 nan 0.000 0.461 670 P HA -0.047 nan 4.420 nan 0.000 0.260 670 P C -0.515 176.557 177.300 -0.380 0.000 1.185 670 P CA 0.424 63.431 63.100 -0.153 0.000 0.763 670 P CB 0.500 32.156 31.700 -0.074 0.000 0.776 671 Q N 2.458 121.901 119.800 -0.594 0.000 2.214 671 Q HA 0.310 4.649 4.340 -0.001 0.000 0.251 671 Q C 0.166 175.692 176.000 -0.790 0.000 0.936 671 Q CA -0.358 54.900 55.803 -0.908 0.000 0.894 671 Q CB 0.819 28.662 28.738 -1.492 0.000 1.252 671 Q HN 0.514 nan 8.270 nan 0.000 0.448 672 H N 0.819 119.669 119.070 -0.366 0.000 2.472 672 H HA 0.564 5.119 4.556 -0.001 0.000 0.335 672 H C -0.840 174.534 175.328 0.076 0.000 1.136 672 H CA -0.309 55.663 56.048 -0.127 0.000 1.264 672 H CB 0.880 30.609 29.762 -0.055 0.000 1.486 672 H HN 0.472 nan 8.280 nan 0.000 0.517 673 F N 0.282 120.305 119.950 0.122 0.000 2.703 673 F HA 0.334 4.860 4.527 -0.001 0.000 0.308 673 F C -1.083 174.741 175.800 0.039 0.000 1.126 673 F CA -0.411 57.664 58.000 0.124 0.000 0.959 673 F CB 2.200 41.375 39.000 0.292 0.000 1.297 673 F HN 0.483 nan 8.300 nan 0.000 0.441 674 T N 3.464 117.479 114.554 -0.898 0.000 2.916 674 T HA 0.568 4.918 4.350 -0.001 0.000 0.298 674 T C -1.920 172.271 174.700 -0.847 0.000 1.031 674 T CA -0.216 61.527 62.100 -0.595 0.000 0.993 674 T CB 0.675 69.328 68.868 -0.358 0.000 1.045 674 T HN 0.475 nan 8.240 nan 0.000 0.454 675 Y N 2.904 123.008 120.300 -0.327 0.000 2.330 675 Y HA 0.453 5.002 4.550 -0.001 0.000 0.336 675 Y C 1.004 176.776 175.900 -0.213 0.000 1.036 675 Y CA -0.631 57.307 58.100 -0.270 0.000 1.125 675 Y CB 1.219 39.536 38.460 -0.238 0.000 1.194 675 Y HN 0.671 nan 8.280 nan 0.000 0.469 676 H N 3.921 122.995 119.070 0.007 0.000 2.479 676 H HA 0.292 4.847 4.556 -0.001 0.000 0.335 676 H C -2.218 173.079 175.328 -0.053 0.000 1.142 676 H CA -2.427 53.595 56.048 -0.043 0.000 1.234 676 H CB 1.473 31.213 29.762 -0.036 0.000 1.503 676 H HN 0.406 nan 8.280 nan 0.000 0.510 677 P HA -0.022 nan 4.420 nan 0.000 0.273 677 P C -0.749 176.558 177.300 0.011 0.000 1.250 677 P CA -0.192 62.899 63.100 -0.015 0.000 0.793 677 P CB 0.901 32.581 31.700 -0.035 0.000 1.011 678 V N 0.000 119.915 119.914 0.001 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 678 V CA 0.000 62.326 62.300 0.044 0.000 1.235 678 V CB 0.000 31.869 31.823 0.077 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556