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 1v4x_1_C DATA FIRST_RESID 401 DATA SEQUENCE TTLSDKDKST VKALWGKISK SADAIGADAL GRMLAVYPQT KTYFSHWPDM DATA SEQUENCE SPGSGPVKAH GKKVMGGVAL AVSKIDDLTT GLGDLSELHA FKMRVDPSNF DATA SEQUENCE KILSHCILVV VAKMFPKEFT PDAHVSLDKF LASVALALAE RYR 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 401 T HA 0.000 nan 4.350 nan 0.000 0.228 401 T C 0.000 174.698 174.700 -0.004 0.000 1.109 401 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 401 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 402 T N 0.789 115.342 114.554 -0.001 0.000 2.916 402 T HA 0.506 4.858 4.350 0.002 0.000 0.303 402 T C 0.366 175.073 174.700 0.013 0.000 1.025 402 T CA -0.773 61.329 62.100 0.004 0.000 1.142 402 T CB -0.253 68.616 68.868 0.002 0.000 0.947 402 T HN 0.669 nan 8.240 nan 0.000 0.544 403 L N 4.092 125.328 121.223 0.022 0.000 2.361 403 L HA 0.292 4.633 4.340 0.002 0.000 0.278 403 L C 1.322 178.204 176.870 0.020 0.000 1.113 403 L CA -0.748 54.112 54.840 0.034 0.000 0.849 403 L CB 0.566 42.662 42.059 0.063 0.000 1.155 403 L HN 0.964 nan 8.230 nan 0.000 0.452 404 S N 0.840 116.549 115.700 0.014 0.000 2.600 404 S HA 0.070 4.541 4.470 0.002 0.000 0.265 404 S C 0.741 175.343 174.600 0.003 0.000 1.325 404 S CA -0.771 57.433 58.200 0.006 0.000 1.002 404 S CB 1.052 64.254 63.200 0.003 0.000 0.921 404 S HN 0.602 nan 8.310 nan 0.000 0.554 405 D N 1.068 121.467 120.400 -0.001 0.000 2.133 405 D HA -0.169 4.472 4.640 0.002 0.000 0.192 405 D C 1.784 178.079 176.300 -0.008 0.000 1.001 405 D CA 1.377 55.374 54.000 -0.005 0.000 0.844 405 D CB -0.292 40.505 40.800 -0.005 0.000 0.944 405 D HN 0.617 nan 8.370 nan 0.000 0.447 406 K N 0.980 121.376 120.400 -0.007 0.000 2.044 406 K HA -0.184 4.137 4.320 0.002 0.000 0.210 406 K C 1.393 177.986 176.600 -0.011 0.000 1.049 406 K CA 1.444 57.725 56.287 -0.010 0.000 0.927 406 K CB -0.206 32.289 32.500 -0.009 0.000 0.713 406 K HN 0.070 nan 8.250 nan 0.000 0.443 407 D N 0.669 121.066 120.400 -0.004 0.000 2.117 407 D HA -0.118 4.524 4.640 0.002 0.000 0.197 407 D C 1.977 178.265 176.300 -0.020 0.000 0.987 407 D CA 1.106 55.107 54.000 0.001 0.000 0.829 407 D CB 0.026 40.841 40.800 0.024 0.000 0.961 407 D HN 0.307 nan 8.370 nan 0.000 0.460 408 K N 0.627 121.015 120.400 -0.020 0.000 2.057 408 K HA -0.095 4.227 4.320 0.002 0.000 0.207 408 K C 2.312 178.875 176.600 -0.062 0.000 1.049 408 K CA 1.379 57.638 56.287 -0.047 0.000 0.931 408 K CB -0.088 32.397 32.500 -0.025 0.000 0.714 408 K HN 0.061 nan 8.250 nan 0.000 0.440 409 S N 0.131 115.808 115.700 -0.038 0.000 2.414 409 S HA -0.087 4.384 4.470 0.002 0.000 0.227 409 S C 1.994 176.573 174.600 -0.034 0.000 1.022 409 S CA 1.384 59.564 58.200 -0.033 0.000 0.958 409 S CB -0.357 62.831 63.200 -0.021 0.000 0.797 409 S HN 0.129 nan 8.310 nan 0.000 0.493 410 T N 2.196 116.731 114.554 -0.033 0.000 2.684 410 T HA -0.034 4.317 4.350 0.002 0.000 0.267 410 T C 1.835 176.510 174.700 -0.042 0.000 1.036 410 T CA 1.574 63.656 62.100 -0.029 0.000 1.148 410 T CB -0.585 68.269 68.868 -0.023 0.000 0.863 410 T HN 0.283 nan 8.240 nan 0.000 0.436 411 V N 1.247 121.109 119.914 -0.087 0.000 2.358 411 V HA -0.139 3.982 4.120 0.002 0.000 0.246 411 V C 2.468 178.488 176.094 -0.124 0.000 1.047 411 V CA 1.525 63.724 62.300 -0.168 0.000 1.035 411 V CB -0.421 31.154 31.823 -0.412 0.000 0.658 411 V HN 0.456 nan 8.190 nan 0.000 0.452 412 K N 0.075 120.413 120.400 -0.103 0.000 2.057 412 K HA -0.135 4.186 4.320 0.002 0.000 0.207 412 K C 2.304 178.920 176.600 0.028 0.000 1.049 412 K CA 1.460 57.731 56.287 -0.026 0.000 0.931 412 K CB -0.389 32.090 32.500 -0.034 0.000 0.714 412 K HN 0.477 nan 8.250 nan 0.000 0.440 413 A N 1.499 124.317 122.820 -0.004 0.000 1.858 413 A HA -0.171 4.150 4.320 0.002 0.000 0.216 413 A C 2.123 179.699 177.584 -0.014 0.000 1.190 413 A CA 1.236 53.269 52.037 -0.008 0.000 0.617 413 A CB -0.630 18.361 19.000 -0.015 0.000 0.827 413 A HN 0.241 nan 8.150 nan 0.000 0.443 414 L N -0.999 120.223 121.223 -0.001 0.000 2.042 414 L HA -0.161 4.180 4.340 0.002 0.000 0.210 414 L C 2.311 179.166 176.870 -0.024 0.000 1.076 414 L CA 2.076 56.909 54.840 -0.012 0.000 0.749 414 L CB -0.633 41.453 42.059 0.045 0.000 0.893 414 L HN 0.689 nan 8.230 nan 0.000 0.432 415 W N 0.239 121.442 121.300 -0.161 0.000 2.374 415 W HA -0.158 4.502 4.660 0.001 0.000 0.288 415 W C 1.916 178.352 176.519 -0.139 0.000 1.218 415 W CA 1.225 58.473 57.345 -0.161 0.000 1.245 415 W CB -0.311 29.048 29.460 -0.168 0.000 1.126 415 W HN 0.393 nan 8.180 nan 0.000 0.545 416 G N 0.643 109.389 108.800 -0.091 0.000 2.448 416 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 416 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 416 G C 1.541 176.302 174.900 -0.232 0.000 1.127 416 G CA 0.775 45.778 45.100 -0.163 0.000 0.766 416 G HN 0.266 nan 8.290 nan 0.000 0.552 417 K N -0.201 120.047 120.400 -0.254 0.000 2.242 417 K HA 0.218 4.539 4.320 0.002 0.000 0.200 417 K C 2.186 178.510 176.600 -0.460 0.000 1.050 417 K CA 0.813 56.937 56.287 -0.273 0.000 0.981 417 K CB 0.154 32.524 32.500 -0.216 0.000 0.795 417 K HN 0.575 nan 8.250 nan 0.000 0.477 418 I N -1.720 118.461 120.570 -0.648 0.000 4.070 418 I HA 0.065 4.236 4.170 0.002 0.000 0.328 418 I C 1.867 177.556 176.117 -0.714 0.000 1.298 418 I CA 0.099 60.887 61.300 -0.854 0.000 1.173 418 I CB 0.306 37.700 38.000 -1.011 0.000 1.051 418 I HN -0.105 nan 8.210 nan 0.000 0.409 419 S N 1.668 116.771 115.700 -0.995 0.000 2.419 419 S HA -0.226 4.245 4.470 0.002 0.000 0.233 419 S C 2.021 176.279 174.600 -0.570 0.000 1.016 419 S CA 1.473 58.878 58.200 -1.326 0.000 0.974 419 S CB -0.526 61.672 63.200 -1.671 0.000 0.786 419 S HN 0.639 nan 8.310 nan 0.000 0.492 420 K N 1.605 121.796 120.400 -0.349 0.000 2.209 420 K HA 0.030 4.351 4.320 0.002 0.000 0.204 420 K C 0.845 177.391 176.600 -0.090 0.000 1.048 420 K CA 1.455 57.645 56.287 -0.161 0.000 0.940 420 K CB -0.224 32.218 32.500 -0.097 0.000 0.729 420 K HN 0.387 nan 8.250 nan 0.000 0.451 421 S N 0.064 115.719 115.700 -0.074 0.000 2.561 421 S HA 0.281 4.752 4.470 0.002 0.000 0.245 421 S C 0.974 175.576 174.600 0.004 0.000 1.001 421 S CA -0.014 58.194 58.200 0.014 0.000 1.002 421 S CB 1.053 64.346 63.200 0.154 0.000 0.805 421 S HN 0.417 nan 8.310 nan 0.000 0.458 422 A N 2.228 125.021 122.820 -0.045 0.000 1.908 422 A HA -0.167 4.154 4.320 0.002 0.000 0.218 422 A C 1.789 179.421 177.584 0.079 0.000 1.181 422 A CA 1.696 53.765 52.037 0.053 0.000 0.627 422 A CB -0.444 18.642 19.000 0.143 0.000 0.818 422 A HN 0.355 nan 8.150 nan 0.000 0.445 423 D N -0.048 120.380 120.400 0.047 0.000 2.117 423 D HA -0.012 4.629 4.640 0.002 0.000 0.197 423 D C 2.217 178.533 176.300 0.026 0.000 0.987 423 D CA 1.561 55.584 54.000 0.037 0.000 0.829 423 D CB -0.406 40.406 40.800 0.021 0.000 0.961 423 D HN 0.424 nan 8.370 nan 0.000 0.460 424 A N 0.374 123.206 122.820 0.020 0.000 1.930 424 A HA -0.083 4.238 4.320 0.002 0.000 0.217 424 A C 2.328 179.923 177.584 0.018 0.000 1.175 424 A CA 0.695 52.737 52.037 0.009 0.000 0.627 424 A CB -0.659 18.340 19.000 -0.002 0.000 0.815 424 A HN 0.171 nan 8.150 nan 0.000 0.443 425 I N -0.163 120.434 120.570 0.045 0.000 2.163 425 I HA -0.243 3.928 4.170 0.002 0.000 0.243 425 I C 2.707 178.848 176.117 0.040 0.000 1.085 425 I CA 1.323 62.655 61.300 0.054 0.000 1.347 425 I CB -0.557 37.502 38.000 0.098 0.000 1.044 425 I HN 0.396 nan 8.210 nan 0.000 0.408 426 G N 0.171 109.003 108.800 0.053 0.000 2.421 426 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 426 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 426 G C 1.854 176.764 174.900 0.017 0.000 1.171 426 G CA 0.810 45.937 45.100 0.045 0.000 0.775 426 G HN 0.497 nan 8.290 nan 0.000 0.543 427 A N 0.743 123.567 122.820 0.006 0.000 1.883 427 A HA -0.100 4.221 4.320 0.002 0.000 0.217 427 A C 2.132 179.704 177.584 -0.019 0.000 1.186 427 A CA 2.290 54.319 52.037 -0.014 0.000 0.624 427 A CB -0.543 18.446 19.000 -0.019 0.000 0.822 427 A HN 0.341 nan 8.150 nan 0.000 0.444 428 D N -0.480 119.912 120.400 -0.013 0.000 2.123 428 D HA 0.043 4.684 4.640 0.002 0.000 0.200 428 D C 2.081 178.372 176.300 -0.015 0.000 0.976 428 D CA 1.427 55.416 54.000 -0.019 0.000 0.831 428 D CB -0.214 40.572 40.800 -0.023 0.000 0.974 428 D HN 0.312 nan 8.370 nan 0.000 0.469 429 A N -0.034 122.780 122.820 -0.009 0.000 1.968 429 A HA -0.041 4.280 4.320 0.002 0.000 0.217 429 A C 2.174 179.761 177.584 0.004 0.000 1.169 429 A CA 0.810 52.844 52.037 -0.005 0.000 0.638 429 A CB -0.610 18.387 19.000 -0.005 0.000 0.812 429 A HN 0.330 nan 8.150 nan 0.000 0.446 430 L N -0.256 120.960 121.223 -0.012 0.000 2.072 430 L HA 0.077 4.418 4.340 0.002 0.000 0.205 430 L C 2.460 179.291 176.870 -0.064 0.000 1.079 430 L CA 1.835 56.648 54.840 -0.045 0.000 0.752 430 L CB -0.716 41.294 42.059 -0.082 0.000 0.906 430 L HN 0.319 nan 8.230 nan 0.000 0.436 431 G N -0.913 107.858 108.800 -0.049 0.000 2.422 431 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 431 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 431 G C 1.759 176.656 174.900 -0.004 0.000 1.146 431 G CA 0.751 45.829 45.100 -0.038 0.000 0.769 431 G HN 0.329 nan 8.290 nan 0.000 0.547 432 R N -0.748 119.761 120.500 0.014 0.000 2.075 432 R HA 0.115 4.456 4.340 0.002 0.000 0.232 432 R C 2.579 178.953 176.300 0.123 0.000 1.126 432 R CA 1.260 57.389 56.100 0.049 0.000 0.963 432 R CB -0.382 29.944 30.300 0.043 0.000 0.858 432 R HN 0.385 nan 8.270 nan 0.000 0.435 433 M N 0.906 120.586 119.600 0.134 0.000 2.065 433 M HA -0.223 4.258 4.480 0.002 0.000 0.259 433 M C 1.953 178.379 176.300 0.209 0.000 1.069 433 M CA 1.847 57.282 55.300 0.226 0.000 1.110 433 M CB -0.112 32.562 32.600 0.124 0.000 1.328 433 M HN 0.132 nan 8.290 nan 0.000 0.405 434 L N 0.081 121.356 121.223 0.085 0.000 2.046 434 L HA -0.174 4.167 4.340 0.002 0.000 0.208 434 L C 2.774 179.688 176.870 0.074 0.000 1.077 434 L CA 1.404 56.286 54.840 0.070 0.000 0.747 434 L CB -1.097 40.951 42.059 -0.018 0.000 0.896 434 L HN 0.412 nan 8.230 nan 0.000 0.432 435 A N -0.524 122.322 122.820 0.043 0.000 1.873 435 A HA -0.094 4.228 4.320 0.002 0.000 0.215 435 A C 2.265 179.833 177.584 -0.028 0.000 1.186 435 A CA 1.699 53.743 52.037 0.011 0.000 0.616 435 A CB -0.688 18.311 19.000 -0.001 0.000 0.823 435 A HN 0.188 nan 8.150 nan 0.000 0.442 436 V N -2.082 117.798 119.914 -0.057 0.000 2.788 436 V HA -0.053 4.068 4.120 0.002 0.000 0.251 436 V C 0.351 176.125 176.094 -0.535 0.000 1.068 436 V CA 0.876 62.999 62.300 -0.296 0.000 1.090 436 V CB -0.704 30.916 31.823 -0.339 0.000 0.710 436 V HN 0.605 nan 8.190 nan 0.000 0.467 437 Y N 0.374 120.708 120.300 0.058 0.000 2.658 437 Y HA 0.380 4.932 4.550 0.003 0.000 0.362 437 Y C -1.768 174.175 175.900 0.072 0.000 1.017 437 Y CA -2.335 55.804 58.100 0.064 0.000 1.134 437 Y CB 0.591 39.096 38.460 0.076 0.000 1.144 437 Y HN 0.134 nan 8.280 nan 0.000 0.655 438 P HA -0.214 nan 4.420 nan 0.000 0.231 438 P C 1.134 178.512 177.300 0.130 0.000 1.158 438 P CA 1.139 64.307 63.100 0.113 0.000 0.763 438 P CB 0.392 32.128 31.700 0.061 0.000 0.805 439 Q N 0.679 120.566 119.800 0.145 0.000 2.234 439 Q HA -0.137 4.204 4.340 0.002 0.000 0.206 439 Q C 1.489 177.593 176.000 0.174 0.000 0.980 439 Q CA 2.345 58.225 55.803 0.129 0.000 0.869 439 Q CB -2.033 26.777 28.738 0.120 0.000 0.912 439 Q HN 0.323 nan 8.270 nan 0.000 0.436 440 T N -1.660 113.044 114.554 0.249 0.000 3.055 440 T HA 0.056 4.407 4.350 0.002 0.000 0.265 440 T C 1.612 176.590 174.700 0.463 0.000 1.111 440 T CA 0.639 62.964 62.100 0.375 0.000 1.118 440 T CB -0.004 69.068 68.868 0.339 0.000 0.909 440 T HN 0.300 nan 8.240 nan 0.000 0.501 441 K N 1.417 122.005 120.400 0.314 0.000 2.281 441 K HA -0.100 4.222 4.320 0.002 0.000 0.203 441 K C 2.604 179.374 176.600 0.284 0.000 1.046 441 K CA 1.664 58.153 56.287 0.336 0.000 0.938 441 K CB -0.543 32.075 32.500 0.197 0.000 0.737 441 K HN 0.695 nan 8.250 nan 0.000 0.458 442 T N -1.557 113.049 114.554 0.086 0.000 2.897 442 T HA -0.187 4.164 4.350 0.002 0.000 0.271 442 T C 1.483 175.998 174.700 -0.308 0.000 1.084 442 T CA 1.067 63.075 62.100 -0.154 0.000 1.123 442 T CB -0.362 68.304 68.868 -0.336 0.000 0.865 442 T HN 0.215 nan 8.240 nan 0.000 0.496 443 Y N -0.267 120.062 120.300 0.048 0.000 2.511 443 Y HA 0.418 4.969 4.550 0.001 0.000 0.279 443 Y C 0.915 176.603 175.900 -0.354 0.000 1.157 443 Y CA -0.774 57.204 58.100 -0.203 0.000 1.300 443 Y CB -0.103 38.121 38.460 -0.393 0.000 1.052 443 Y HN 0.265 nan 8.280 nan 0.000 0.529 444 F N -1.550 118.600 119.950 0.333 0.000 2.698 444 F HA 0.148 4.676 4.527 0.001 0.000 0.304 444 F C 2.003 178.021 175.800 0.364 0.000 1.108 444 F CA -0.170 58.125 58.000 0.492 0.000 1.263 444 F CB -0.128 39.122 39.000 0.418 0.000 1.013 444 F HN -0.041 nan 8.300 nan 0.000 0.532 445 S N -1.026 114.824 115.700 0.250 0.000 2.419 445 S HA -0.274 4.197 4.470 0.002 0.000 0.235 445 S C 1.945 176.566 174.600 0.035 0.000 1.019 445 S CA 1.469 59.745 58.200 0.127 0.000 0.982 445 S CB -0.788 62.438 63.200 0.043 0.000 0.789 445 S HN 0.547 nan 8.310 nan 0.000 0.490 446 H N -0.427 118.501 119.070 -0.236 0.000 2.491 446 H HA 0.025 4.581 4.556 0.002 0.000 0.290 446 H C -0.279 174.717 175.328 -0.553 0.000 1.050 446 H CA 0.885 56.597 56.048 -0.560 0.000 1.309 446 H CB 0.105 29.267 29.762 -1.000 0.000 1.392 446 H HN 0.556 nan 8.280 nan 0.000 0.554 447 W N 1.210 122.646 121.300 0.227 0.000 2.453 447 W HA 0.246 4.907 4.660 0.001 0.000 0.298 447 W C -2.348 174.264 176.519 0.154 0.000 0.983 447 W CA -1.905 55.559 57.345 0.198 0.000 1.600 447 W CB 0.579 30.242 29.460 0.339 0.000 1.430 447 W HN 0.105 nan 8.180 nan 0.000 0.422 448 P HA -0.147 nan 4.420 nan 0.000 0.218 448 P C 0.506 177.895 177.300 0.148 0.000 1.149 448 P CA 1.513 64.703 63.100 0.151 0.000 0.817 448 P CB 0.305 32.044 31.700 0.065 0.000 0.785 449 D N -0.080 120.410 120.400 0.150 0.000 2.359 449 D HA 0.084 4.726 4.640 0.002 0.000 0.250 449 D C 0.431 176.801 176.300 0.117 0.000 1.264 449 D CA 0.261 54.325 54.000 0.107 0.000 0.911 449 D CB -0.033 40.816 40.800 0.083 0.000 1.056 449 D HN 0.063 nan 8.370 nan 0.000 0.499 450 M N 1.713 121.369 119.600 0.093 0.000 2.576 450 M HA 0.061 4.542 4.480 0.002 0.000 0.322 450 M C 0.657 176.971 176.300 0.024 0.000 1.184 450 M CA -0.468 54.868 55.300 0.061 0.000 0.967 450 M CB 0.446 33.092 32.600 0.077 0.000 1.372 450 M HN 0.202 nan 8.290 nan 0.000 0.509 451 S N 0.450 116.165 115.700 0.025 0.000 2.579 451 S HA 0.332 4.803 4.470 0.002 0.000 0.275 451 S C -2.560 172.038 174.600 -0.004 0.000 1.345 451 S CA -1.175 57.031 58.200 0.011 0.000 1.031 451 S CB -0.210 62.998 63.200 0.012 0.000 0.892 451 S HN 0.020 nan 8.310 nan 0.000 0.529 452 P HA 0.229 nan 4.420 nan 0.000 0.262 452 P C 1.056 178.346 177.300 -0.017 0.000 1.182 452 P CA 1.392 64.482 63.100 -0.016 0.000 0.761 452 P CB 0.060 31.752 31.700 -0.014 0.000 0.795 453 G N 1.841 110.627 108.800 -0.023 0.000 2.179 453 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 453 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 453 G C 0.417 175.303 174.900 -0.023 0.000 0.977 453 G CA 0.289 45.375 45.100 -0.023 0.000 0.641 453 G HN 0.781 nan 8.290 nan 0.000 0.533 454 S N -0.230 115.457 115.700 -0.021 0.000 2.608 454 S HA 0.594 5.065 4.470 0.002 0.000 0.261 454 S C 1.898 176.478 174.600 -0.033 0.000 1.314 454 S CA 0.556 58.747 58.200 -0.015 0.000 0.992 454 S CB 1.329 64.530 63.200 0.001 0.000 0.935 454 S HN 1.493 nan 8.310 nan 0.000 0.564 455 G N 1.460 110.244 108.800 -0.026 0.000 2.545 455 G HA2 -0.142 3.819 3.960 0.002 0.000 0.217 455 G HA3 -0.142 3.819 3.960 0.002 0.000 0.217 455 G C -0.992 173.842 174.900 -0.111 0.000 1.218 455 G CA 1.052 46.123 45.100 -0.048 0.000 0.787 455 G HN 0.670 nan 8.290 nan 0.000 0.571 456 P HA -0.059 nan 4.420 nan 0.000 0.216 456 P C 2.112 179.226 177.300 -0.311 0.000 1.153 456 P CA 0.989 63.917 63.100 -0.288 0.000 0.858 456 P CB -0.134 31.540 31.700 -0.044 0.000 0.789 457 V N 0.031 119.866 119.914 -0.133 0.000 2.358 457 V HA -0.229 3.892 4.120 0.002 0.000 0.246 457 V C 2.260 178.292 176.094 -0.104 0.000 1.047 457 V CA 1.709 63.943 62.300 -0.109 0.000 1.035 457 V CB -0.946 30.831 31.823 -0.076 0.000 0.658 457 V HN 0.159 nan 8.190 nan 0.000 0.452 458 K N 0.319 120.660 120.400 -0.100 0.000 2.057 458 K HA -0.134 4.187 4.320 0.002 0.000 0.207 458 K C 2.319 178.864 176.600 -0.091 0.000 1.049 458 K CA 1.547 57.789 56.287 -0.076 0.000 0.931 458 K CB -0.394 32.071 32.500 -0.059 0.000 0.714 458 K HN 0.475 nan 8.250 nan 0.000 0.440 459 A N 1.005 123.722 122.820 -0.172 0.000 1.873 459 A HA -0.165 4.156 4.320 0.002 0.000 0.215 459 A C 1.763 179.256 177.584 -0.152 0.000 1.186 459 A CA 1.344 53.263 52.037 -0.197 0.000 0.616 459 A CB -0.801 18.008 19.000 -0.317 0.000 0.823 459 A HN 0.366 nan 8.150 nan 0.000 0.442 460 H N -1.101 117.885 119.070 -0.140 0.000 2.389 460 H HA -0.022 4.535 4.556 0.002 0.000 0.299 460 H C 2.372 177.669 175.328 -0.050 0.000 1.081 460 H CA 0.476 56.454 56.048 -0.117 0.000 1.345 460 H CB -0.028 29.629 29.762 -0.175 0.000 1.393 460 H HN 0.534 nan 8.280 nan 0.000 0.520 461 G N 1.131 109.956 108.800 0.042 0.000 2.422 461 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 461 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 461 G C 1.582 176.508 174.900 0.044 0.000 1.146 461 G CA 0.918 46.036 45.100 0.030 0.000 0.769 461 G HN 0.358 nan 8.290 nan 0.000 0.547 462 K N 0.575 120.992 120.400 0.030 0.000 2.026 462 K HA -0.062 4.259 4.320 0.002 0.000 0.208 462 K C 2.389 179.025 176.600 0.061 0.000 1.048 462 K CA 1.494 57.806 56.287 0.041 0.000 0.929 462 K CB -0.229 32.282 32.500 0.019 0.000 0.713 462 K HN 0.209 nan 8.250 nan 0.000 0.439 463 K N 0.319 120.758 120.400 0.066 0.000 2.032 463 K HA -0.122 4.199 4.320 0.002 0.000 0.209 463 K C 2.015 178.665 176.600 0.083 0.000 1.048 463 K CA 1.700 58.035 56.287 0.080 0.000 0.927 463 K CB -0.131 32.432 32.500 0.105 0.000 0.712 463 K HN -0.007 nan 8.250 nan 0.000 0.441 464 V N 1.047 121.014 119.914 0.089 0.000 2.295 464 V HA -0.263 3.859 4.120 0.002 0.000 0.246 464 V C 2.198 178.326 176.094 0.056 0.000 1.049 464 V CA 1.508 63.852 62.300 0.073 0.000 1.024 464 V CB -0.312 31.557 31.823 0.077 0.000 0.648 464 V HN 0.387 nan 8.190 nan 0.000 0.447 465 M N 0.221 119.871 119.600 0.083 0.000 2.476 465 M HA 0.031 4.513 4.480 0.002 0.000 0.262 465 M C 2.234 178.611 176.300 0.128 0.000 1.079 465 M CA 1.417 56.790 55.300 0.123 0.000 1.104 465 M CB -1.689 31.024 32.600 0.187 0.000 1.409 465 M HN 0.434 nan 8.290 nan 0.000 0.467 466 G N 0.194 109.053 108.800 0.099 0.000 2.422 466 G HA2 -0.129 3.832 3.960 0.002 0.000 0.218 466 G HA3 -0.129 3.832 3.960 0.002 0.000 0.218 466 G C 1.570 176.494 174.900 0.039 0.000 1.146 466 G CA 1.008 46.159 45.100 0.084 0.000 0.769 466 G HN 0.536 nan 8.290 nan 0.000 0.547 467 G N 0.208 109.019 108.800 0.018 0.000 2.403 467 G HA2 -0.050 3.911 3.960 0.002 0.000 0.216 467 G HA3 -0.050 3.911 3.960 0.002 0.000 0.216 467 G C 1.747 176.602 174.900 -0.075 0.000 1.154 467 G CA 1.037 46.121 45.100 -0.026 0.000 0.784 467 G HN 0.306 nan 8.290 nan 0.000 0.538 468 V N 1.714 121.584 119.914 -0.073 0.000 2.295 468 V HA -0.148 3.973 4.120 0.002 0.000 0.246 468 V C 3.348 179.278 176.094 -0.273 0.000 1.049 468 V CA 2.012 64.236 62.300 -0.126 0.000 1.024 468 V CB -0.975 30.803 31.823 -0.075 0.000 0.648 468 V HN 0.457 nan 8.190 nan 0.000 0.447 469 A N 0.031 122.698 122.820 -0.256 0.000 1.903 469 A HA -0.277 4.044 4.320 0.002 0.000 0.219 469 A C 2.210 179.695 177.584 -0.164 0.000 1.191 469 A CA 2.482 54.369 52.037 -0.250 0.000 0.638 469 A CB -0.727 18.381 19.000 0.179 0.000 0.823 469 A HN 0.486 nan 8.150 nan 0.000 0.451 470 L N -0.414 120.767 121.223 -0.070 0.000 2.046 470 L HA -0.055 4.286 4.340 0.002 0.000 0.208 470 L C 2.652 179.489 176.870 -0.054 0.000 1.077 470 L CA 2.266 57.079 54.840 -0.045 0.000 0.747 470 L CB -0.703 41.343 42.059 -0.022 0.000 0.896 470 L HN 0.348 nan 8.230 nan 0.000 0.432 471 A N -1.113 121.672 122.820 -0.059 0.000 1.933 471 A HA -0.147 4.174 4.320 0.002 0.000 0.218 471 A C 2.254 179.912 177.584 0.123 0.000 1.175 471 A CA 1.952 53.990 52.037 0.003 0.000 0.628 471 A CB -1.088 17.861 19.000 -0.085 0.000 0.814 471 A HN 0.327 nan 8.150 nan 0.000 0.444 472 V N -0.324 119.563 119.914 -0.044 0.000 2.295 472 V HA -0.221 3.900 4.120 0.002 0.000 0.246 472 V C 2.764 178.766 176.094 -0.153 0.000 1.049 472 V CA 2.302 64.431 62.300 -0.285 0.000 1.024 472 V CB -0.856 30.491 31.823 -0.793 0.000 0.648 472 V HN 0.557 nan 8.190 nan 0.000 0.447 473 S N -0.479 115.157 115.700 -0.108 0.000 2.383 473 S HA -0.155 4.316 4.470 0.002 0.000 0.229 473 S C 1.560 176.147 174.600 -0.021 0.000 1.030 473 S CA 1.230 59.405 58.200 -0.042 0.000 1.002 473 S CB -0.187 63.002 63.200 -0.018 0.000 0.829 473 S HN 0.460 nan 8.310 nan 0.000 0.467 474 K N 0.963 121.356 120.400 -0.012 0.000 2.493 474 K HA 0.345 4.666 4.320 0.002 0.000 0.207 474 K C 1.076 177.687 176.600 0.019 0.000 1.033 474 K CA -0.128 56.159 56.287 -0.001 0.000 1.161 474 K CB -0.239 32.256 32.500 -0.009 0.000 0.873 474 K HN 0.373 nan 8.250 nan 0.000 0.491 475 I N 1.050 121.641 120.570 0.035 0.000 2.567 475 I HA -0.240 3.932 4.170 0.002 0.000 0.257 475 I C 0.850 176.996 176.117 0.048 0.000 1.184 475 I CA 1.376 62.727 61.300 0.084 0.000 1.451 475 I CB 0.324 38.350 38.000 0.045 0.000 1.089 475 I HN 0.115 nan 8.210 nan 0.000 0.441 476 D N 0.286 120.698 120.400 0.019 0.000 2.277 476 D HA -0.078 4.563 4.640 0.002 0.000 0.208 476 D C 0.198 176.502 176.300 0.007 0.000 0.962 476 D CA 0.882 54.889 54.000 0.011 0.000 0.865 476 D CB 0.130 40.932 40.800 0.004 0.000 0.939 476 D HN 0.345 nan 8.370 nan 0.000 0.510 477 D N -0.050 120.353 120.400 0.004 0.000 2.584 477 D HA 0.079 4.720 4.640 0.002 0.000 0.238 477 D C 0.979 177.272 176.300 -0.012 0.000 1.302 477 D CA -0.231 53.766 54.000 -0.004 0.000 0.884 477 D CB 0.094 40.892 40.800 -0.003 0.000 1.456 477 D HN -0.135 nan 8.370 nan 0.000 0.528 478 L N 0.706 121.916 121.223 -0.022 0.000 2.131 478 L HA -0.079 4.262 4.340 0.002 0.000 0.210 478 L C 2.116 178.954 176.870 -0.054 0.000 1.092 478 L CA 1.252 56.061 54.840 -0.051 0.000 0.759 478 L CB -0.427 41.577 42.059 -0.091 0.000 0.903 478 L HN 0.314 nan 8.230 nan 0.000 0.435 479 T N -0.944 113.586 114.554 -0.040 0.000 2.652 479 T HA -0.200 4.151 4.350 0.002 0.000 0.267 479 T C 1.912 176.600 174.700 -0.019 0.000 1.039 479 T CA 2.130 64.212 62.100 -0.031 0.000 1.153 479 T CB -0.358 68.499 68.868 -0.018 0.000 0.863 479 T HN 0.367 nan 8.240 nan 0.000 0.428 480 T N 1.092 115.639 114.554 -0.013 0.000 2.737 480 T HA 0.012 4.363 4.350 0.002 0.000 0.265 480 T C 2.308 177.002 174.700 -0.010 0.000 1.038 480 T CA 1.197 63.294 62.100 -0.007 0.000 1.144 480 T CB -0.908 67.958 68.868 -0.003 0.000 0.866 480 T HN 0.508 nan 8.240 nan 0.000 0.434 481 G N 1.280 110.069 108.800 -0.017 0.000 2.442 481 G HA2 -0.094 3.867 3.960 0.002 0.000 0.219 481 G HA3 -0.094 3.867 3.960 0.002 0.000 0.219 481 G C 1.154 176.039 174.900 -0.026 0.000 1.141 481 G CA 0.453 45.542 45.100 -0.019 0.000 0.763 481 G HN 0.484 nan 8.290 nan 0.000 0.554 482 L N 1.177 122.376 121.223 -0.041 0.000 2.741 482 L HA 0.264 4.605 4.340 0.002 0.000 0.237 482 L C 2.580 179.436 176.870 -0.024 0.000 1.178 482 L CA 0.082 54.891 54.840 -0.052 0.000 0.973 482 L CB 0.400 42.394 42.059 -0.109 0.000 1.255 482 L HN 0.255 nan 8.230 nan 0.000 0.498 483 G N 0.067 108.863 108.800 -0.006 0.000 2.422 483 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 483 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 483 G C 1.074 175.993 174.900 0.031 0.000 1.146 483 G CA 0.625 45.734 45.100 0.014 0.000 0.769 483 G HN 0.267 nan 8.290 nan 0.000 0.547 484 D N 0.431 120.846 120.400 0.027 0.000 2.117 484 D HA -0.031 4.610 4.640 0.002 0.000 0.198 484 D C 2.606 178.937 176.300 0.052 0.000 0.982 484 D CA 0.365 54.387 54.000 0.036 0.000 0.828 484 D CB -0.230 40.587 40.800 0.027 0.000 0.967 484 D HN 0.259 nan 8.370 nan 0.000 0.464 485 L N 0.447 121.703 121.223 0.055 0.000 2.201 485 L HA -0.129 4.212 4.340 0.002 0.000 0.212 485 L C 2.481 179.463 176.870 0.187 0.000 1.105 485 L CA 0.680 55.592 54.840 0.119 0.000 0.775 485 L CB -0.244 41.860 42.059 0.075 0.000 0.913 485 L HN 0.013 nan 8.230 nan 0.000 0.440 486 S N -0.176 115.576 115.700 0.086 0.000 2.368 486 S HA -0.221 4.250 4.470 0.002 0.000 0.224 486 S C 1.869 176.499 174.600 0.049 0.000 1.029 486 S CA 1.520 59.775 58.200 0.092 0.000 0.988 486 S CB 0.019 63.254 63.200 0.059 0.000 0.838 486 S HN 0.405 nan 8.310 nan 0.000 0.462 487 E N 1.270 121.506 120.200 0.060 0.000 2.058 487 E HA -0.082 4.269 4.350 0.002 0.000 0.194 487 E C 2.024 178.654 176.600 0.051 0.000 0.997 487 E CA 1.423 57.878 56.400 0.092 0.000 0.801 487 E CB -0.605 29.167 29.700 0.119 0.000 0.746 487 E HN 0.530 nan 8.360 nan 0.000 0.450 488 L N -0.255 120.984 121.223 0.028 0.000 2.012 488 L HA -0.248 4.093 4.340 0.002 0.000 0.210 488 L C 2.432 179.204 176.870 -0.162 0.000 1.073 488 L CA 2.049 56.858 54.840 -0.052 0.000 0.748 488 L CB -0.545 41.462 42.059 -0.086 0.000 0.891 488 L HN 0.366 nan 8.230 nan 0.000 0.431 489 H N -0.969 118.048 119.070 -0.088 0.000 2.387 489 H HA -0.093 4.464 4.556 0.002 0.000 0.299 489 H C 2.172 177.214 175.328 -0.477 0.000 1.090 489 H CA 1.356 57.352 56.048 -0.087 0.000 1.332 489 H CB -0.091 29.783 29.762 0.188 0.000 1.386 489 H HN 0.386 nan 8.280 nan 0.000 0.516 490 A N -0.206 122.139 122.820 -0.792 0.000 1.898 490 A HA -0.087 4.234 4.320 0.002 0.000 0.216 490 A C 1.260 178.142 177.584 -1.170 0.000 1.181 490 A CA 1.513 52.558 52.037 -1.653 0.000 0.620 490 A CB -0.215 17.805 19.000 -1.632 0.000 0.819 490 A HN 0.355 nan 8.150 nan 0.000 0.442 491 F N -1.883 117.902 119.950 -0.276 0.000 2.789 491 F HA 0.302 4.830 4.527 0.003 0.000 0.320 491 F C 1.843 177.572 175.800 -0.117 0.000 1.079 491 F CA 0.142 58.045 58.000 -0.162 0.000 1.205 491 F CB 0.323 39.250 39.000 -0.122 0.000 1.046 491 F HN 0.059 nan 8.300 nan 0.000 0.586 492 K N 0.126 120.533 120.400 0.012 0.000 2.107 492 K HA 0.055 4.376 4.320 0.002 0.000 0.211 492 K C 1.688 178.261 176.600 -0.044 0.000 1.024 492 K CA 0.919 57.196 56.287 -0.017 0.000 0.953 492 K CB -0.018 32.456 32.500 -0.043 0.000 0.831 492 K HN 0.032 nan 8.250 nan 0.000 0.454 493 M N 1.006 120.548 119.600 -0.096 0.000 2.319 493 M HA 0.063 4.544 4.480 0.002 0.000 0.265 493 M C -0.038 176.262 176.300 -0.000 0.000 1.068 493 M CA 0.783 56.044 55.300 -0.063 0.000 1.118 493 M CB 0.012 32.520 32.600 -0.153 0.000 1.395 493 M HN 0.105 nan 8.290 nan 0.000 0.435 494 R N 0.342 120.800 120.500 -0.070 0.000 3.205 494 R HA -0.120 4.221 4.340 0.002 0.000 0.249 494 R C -1.214 175.148 176.300 0.103 0.000 0.937 494 R CA 0.128 56.206 56.100 -0.036 0.000 0.641 494 R CB -2.800 27.508 30.300 0.013 0.000 1.114 494 R HN 0.231 nan 8.270 nan 0.000 0.451 495 V N 1.633 121.553 119.914 0.009 0.000 2.455 495 V HA 0.015 4.136 4.120 0.002 0.000 0.273 495 V C 1.127 177.093 176.094 -0.214 0.000 1.045 495 V CA -0.406 61.660 62.300 -0.390 0.000 0.976 495 V CB 1.342 32.878 31.823 -0.479 0.000 0.993 495 V HN 0.188 nan 8.190 nan 0.000 0.475 496 D N 7.603 127.902 120.400 -0.168 0.000 2.472 496 D HA 0.037 4.678 4.640 0.002 0.000 0.248 496 D C -1.452 174.495 176.300 -0.588 0.000 1.174 496 D CA -1.509 52.366 54.000 -0.210 0.000 0.883 496 D CB 1.741 42.520 40.800 -0.036 0.000 1.149 496 D HN 0.243 nan 8.370 nan 0.000 0.488 497 P HA -0.194 nan 4.420 nan 0.000 0.218 497 P C 1.430 178.365 177.300 -0.608 0.000 1.146 497 P CA 1.469 64.005 63.100 -0.940 0.000 0.820 497 P CB 0.035 31.395 31.700 -0.567 0.000 0.778 498 S N -0.858 114.617 115.700 -0.374 0.000 2.387 498 S HA -0.240 4.231 4.470 0.002 0.000 0.230 498 S C 1.843 176.310 174.600 -0.222 0.000 1.035 498 S CA 1.458 59.525 58.200 -0.221 0.000 1.014 498 S CB -1.410 61.707 63.200 -0.137 0.000 0.836 498 S HN 0.190 nan 8.310 nan 0.000 0.466 499 N N 1.127 119.633 118.700 -0.322 0.000 2.381 499 N HA 0.044 4.785 4.740 0.002 0.000 0.182 499 N C 1.410 176.840 175.510 -0.134 0.000 1.025 499 N CA 1.165 54.083 53.050 -0.220 0.000 0.888 499 N CB -0.502 37.861 38.487 -0.206 0.000 0.965 499 N HN 0.593 nan 8.380 nan 0.000 0.438 500 F N 2.232 122.107 119.950 -0.124 0.000 2.134 500 F HA -0.189 4.340 4.527 0.003 0.000 0.299 500 F C 2.554 178.287 175.800 -0.110 0.000 1.097 500 F CA 0.736 58.657 58.000 -0.133 0.000 1.264 500 F CB -0.134 38.761 39.000 -0.175 0.000 1.001 500 F HN 0.103 nan 8.300 nan 0.000 0.479 501 K N 1.319 121.755 120.400 0.060 0.000 2.097 501 K HA -0.173 4.148 4.320 0.002 0.000 0.206 501 K C 1.800 178.383 176.600 -0.029 0.000 1.049 501 K CA 1.831 58.123 56.287 0.008 0.000 0.933 501 K CB -0.651 31.835 32.500 -0.024 0.000 0.717 501 K HN 0.303 nan 8.250 nan 0.000 0.442 502 I N 1.111 121.619 120.570 -0.103 0.000 2.142 502 I HA -0.256 3.915 4.170 0.002 0.000 0.240 502 I C 2.528 178.576 176.117 -0.114 0.000 1.078 502 I CA 0.820 61.971 61.300 -0.249 0.000 1.343 502 I CB -0.361 37.434 38.000 -0.343 0.000 1.046 502 I HN 0.163 nan 8.210 nan 0.000 0.405 503 L N 0.512 121.724 121.223 -0.019 0.000 2.079 503 L HA -0.192 4.149 4.340 0.002 0.000 0.210 503 L C 2.574 179.459 176.870 0.024 0.000 1.081 503 L CA 1.840 56.697 54.840 0.029 0.000 0.752 503 L CB -0.580 41.524 42.059 0.076 0.000 0.896 503 L HN 0.087 nan 8.230 nan 0.000 0.433 504 S N -1.368 114.350 115.700 0.031 0.000 2.368 504 S HA -0.277 4.194 4.470 0.002 0.000 0.225 504 S C 1.933 176.564 174.600 0.051 0.000 1.030 504 S CA 1.441 59.660 58.200 0.032 0.000 0.999 504 S CB -0.638 62.580 63.200 0.031 0.000 0.844 504 S HN 0.781 nan 8.310 nan 0.000 0.459 505 H N 0.650 119.713 119.070 -0.012 0.000 2.353 505 H HA -0.067 4.491 4.556 0.003 0.000 0.300 505 H C 2.111 177.448 175.328 0.014 0.000 1.090 505 H CA 1.775 57.827 56.048 0.008 0.000 1.327 505 H CB -0.807 28.940 29.762 -0.025 0.000 1.383 505 H HN 0.363 nan 8.280 nan 0.000 0.508 506 C N -0.042 119.181 119.300 -0.129 0.000 2.425 506 C HA -0.046 4.415 4.460 0.002 0.000 0.277 506 C C 2.926 177.837 174.990 -0.131 0.000 1.280 506 C CA 0.912 59.854 59.018 -0.127 0.000 1.744 506 C CB -1.058 26.699 27.740 0.029 0.000 1.989 506 C HN 0.604 nan 8.230 nan 0.000 0.491 507 I N 0.529 121.048 120.570 -0.085 0.000 2.226 507 I HA -0.208 3.963 4.170 0.002 0.000 0.245 507 I C 2.386 178.406 176.117 -0.162 0.000 1.100 507 I CA 1.498 62.754 61.300 -0.073 0.000 1.374 507 I CB -0.374 37.620 38.000 -0.010 0.000 1.057 507 I HN 0.318 nan 8.210 nan 0.000 0.413 508 L N -0.213 120.898 121.223 -0.187 0.000 2.046 508 L HA -0.201 4.140 4.340 0.002 0.000 0.208 508 L C 2.606 179.203 176.870 -0.454 0.000 1.077 508 L CA 1.047 55.693 54.840 -0.323 0.000 0.747 508 L CB -0.684 41.291 42.059 -0.141 0.000 0.896 508 L HN 0.100 nan 8.230 nan 0.000 0.432 509 V N -0.611 119.088 119.914 -0.358 0.000 2.343 509 V HA -0.243 3.879 4.120 0.002 0.000 0.247 509 V C 2.443 178.403 176.094 -0.223 0.000 1.051 509 V CA 1.499 63.631 62.300 -0.279 0.000 1.036 509 V CB -0.224 31.434 31.823 -0.275 0.000 0.654 509 V HN 0.195 nan 8.190 nan 0.000 0.451 510 V N -0.401 119.398 119.914 -0.193 0.000 2.343 510 V HA -0.210 3.911 4.120 0.002 0.000 0.247 510 V C 2.409 178.412 176.094 -0.153 0.000 1.051 510 V CA 1.834 64.053 62.300 -0.135 0.000 1.036 510 V CB -0.357 31.417 31.823 -0.082 0.000 0.654 510 V HN 0.410 nan 8.190 nan 0.000 0.451 511 V N 0.271 120.030 119.914 -0.258 0.000 2.407 511 V HA -0.236 3.885 4.120 0.002 0.000 0.248 511 V C 2.672 178.576 176.094 -0.316 0.000 1.055 511 V CA 1.937 64.087 62.300 -0.249 0.000 1.049 511 V CB -1.024 30.515 31.823 -0.473 0.000 0.662 511 V HN 0.562 nan 8.190 nan 0.000 0.455 512 A N -0.371 122.115 122.820 -0.556 0.000 1.930 512 A HA -0.228 4.093 4.320 0.002 0.000 0.217 512 A C 2.373 179.916 177.584 -0.067 0.000 1.175 512 A CA 1.981 53.877 52.037 -0.236 0.000 0.627 512 A CB -0.437 18.494 19.000 -0.114 0.000 0.815 512 A HN 0.476 nan 8.150 nan 0.000 0.443 513 K N -0.737 119.600 120.400 -0.105 0.000 2.057 513 K HA -0.055 4.266 4.320 0.002 0.000 0.206 513 K C 1.950 178.478 176.600 -0.120 0.000 1.050 513 K CA 1.653 57.890 56.287 -0.083 0.000 0.935 513 K CB -0.226 32.224 32.500 -0.084 0.000 0.715 513 K HN 0.527 nan 8.250 nan 0.000 0.439 514 M N -0.785 118.717 119.600 -0.163 0.000 2.334 514 M HA 0.016 4.497 4.480 0.002 0.000 0.266 514 M C 0.123 176.044 176.300 -0.631 0.000 1.082 514 M CA 1.003 56.070 55.300 -0.388 0.000 1.141 514 M CB 0.413 32.768 32.600 -0.409 0.000 1.380 514 M HN -0.047 nan 8.290 nan 0.000 0.440 515 F N -0.320 119.600 119.950 -0.050 0.000 2.577 515 F HA 0.302 4.830 4.527 0.002 0.000 0.342 515 F C -1.734 174.097 175.800 0.053 0.000 1.479 515 F CA -1.871 56.127 58.000 -0.004 0.000 1.110 515 F CB -0.004 38.996 39.000 0.001 0.000 1.306 515 F HN -0.089 nan 8.300 nan 0.000 0.554 516 P HA -0.198 nan 4.420 nan 0.000 0.219 516 P C 1.285 178.685 177.300 0.165 0.000 1.146 516 P CA 1.464 64.650 63.100 0.143 0.000 0.808 516 P CB 0.465 32.205 31.700 0.067 0.000 0.779 517 K N -0.295 120.193 120.400 0.148 0.000 2.211 517 K HA 0.027 4.348 4.320 0.002 0.000 0.201 517 K C 1.966 178.644 176.600 0.130 0.000 1.052 517 K CA 0.763 57.119 56.287 0.115 0.000 0.973 517 K CB -0.273 32.277 32.500 0.083 0.000 0.766 517 K HN 0.184 nan 8.250 nan 0.000 0.466 518 E N 0.152 120.459 120.200 0.179 0.000 2.152 518 E HA -0.076 4.275 4.350 0.002 0.000 0.192 518 E C 0.538 177.255 176.600 0.195 0.000 0.983 518 E CA 0.260 56.755 56.400 0.158 0.000 0.818 518 E CB -0.160 29.632 29.700 0.154 0.000 0.758 518 E HN 0.159 nan 8.360 nan 0.000 0.467 519 F N 3.566 123.566 119.950 0.084 0.000 2.666 519 F HA -0.003 4.525 4.527 0.001 0.000 0.362 519 F C 0.739 176.588 175.800 0.082 0.000 1.190 519 F CA -0.377 57.666 58.000 0.071 0.000 1.328 519 F CB -0.157 38.883 39.000 0.065 0.000 1.682 519 F HN -0.209 nan 8.300 nan 0.000 0.623 520 T N 0.268 114.758 114.554 -0.107 0.000 2.828 520 T HA 0.191 4.542 4.350 0.002 0.000 0.290 520 T C -1.517 173.053 174.700 -0.217 0.000 1.019 520 T CA -1.581 60.456 62.100 -0.105 0.000 1.031 520 T CB 1.216 70.053 68.868 -0.051 0.000 1.001 520 T HN 0.098 nan 8.240 nan 0.000 0.531 521 P HA -0.097 nan 4.420 nan 0.000 0.217 521 P C 1.021 178.232 177.300 -0.149 0.000 1.148 521 P CA 1.272 64.295 63.100 -0.128 0.000 0.828 521 P CB -0.021 31.629 31.700 -0.082 0.000 0.783 522 D N -0.999 119.332 120.400 -0.115 0.000 2.123 522 D HA -0.093 4.549 4.640 0.002 0.000 0.200 522 D C 1.929 178.172 176.300 -0.095 0.000 0.976 522 D CA 1.180 55.127 54.000 -0.088 0.000 0.831 522 D CB -0.512 40.253 40.800 -0.058 0.000 0.974 522 D HN -0.036 nan 8.370 nan 0.000 0.469 523 A N -0.690 122.048 122.820 -0.136 0.000 1.930 523 A HA -0.194 4.127 4.320 0.002 0.000 0.217 523 A C 2.121 179.605 177.584 -0.167 0.000 1.175 523 A CA 1.807 53.767 52.037 -0.128 0.000 0.627 523 A CB -1.112 17.814 19.000 -0.124 0.000 0.815 523 A HN 0.579 nan 8.150 nan 0.000 0.443 524 H N -1.291 117.443 119.070 -0.559 0.000 2.321 524 H HA -0.087 4.469 4.556 0.001 0.000 0.300 524 H C 2.102 177.359 175.328 -0.118 0.000 1.087 524 H CA 1.462 57.178 56.048 -0.554 0.000 1.319 524 H CB 0.024 29.342 29.762 -0.740 0.000 1.379 524 H HN 0.209 nan 8.280 nan 0.000 0.501 525 V N 0.051 119.944 119.914 -0.035 0.000 2.295 525 V HA -0.243 3.878 4.120 0.002 0.000 0.246 525 V C 2.311 178.433 176.094 0.048 0.000 1.049 525 V CA 2.334 64.612 62.300 -0.036 0.000 1.024 525 V CB -0.390 31.382 31.823 -0.086 0.000 0.648 525 V HN 0.477 nan 8.190 nan 0.000 0.447 526 S N -0.313 115.410 115.700 0.038 0.000 2.368 526 S HA -0.120 4.351 4.470 0.002 0.000 0.224 526 S C 1.717 176.395 174.600 0.131 0.000 1.029 526 S CA 1.623 59.859 58.200 0.061 0.000 0.988 526 S CB -0.370 62.844 63.200 0.023 0.000 0.838 526 S HN 0.475 nan 8.310 nan 0.000 0.462 527 L N 2.069 123.393 121.223 0.168 0.000 2.083 527 L HA -0.108 4.233 4.340 0.002 0.000 0.209 527 L C 1.901 178.948 176.870 0.295 0.000 1.083 527 L CA 1.772 56.774 54.840 0.270 0.000 0.752 527 L CB -0.663 41.607 42.059 0.352 0.000 0.899 527 L HN 0.186 nan 8.230 nan 0.000 0.433 528 D N -0.868 119.697 120.400 0.274 0.000 2.117 528 D HA -0.206 4.435 4.640 0.002 0.000 0.197 528 D C 2.149 178.535 176.300 0.144 0.000 0.987 528 D CA 1.352 55.490 54.000 0.230 0.000 0.829 528 D CB 0.093 41.050 40.800 0.262 0.000 0.961 528 D HN 0.248 nan 8.370 nan 0.000 0.460 529 K N -0.720 119.758 120.400 0.128 0.000 2.032 529 K HA -0.162 4.159 4.320 0.002 0.000 0.209 529 K C 2.152 178.810 176.600 0.097 0.000 1.048 529 K CA 1.255 57.596 56.287 0.089 0.000 0.927 529 K CB -0.427 32.118 32.500 0.075 0.000 0.712 529 K HN 0.249 nan 8.250 nan 0.000 0.441 530 F N 1.722 121.673 119.950 0.002 0.000 2.102 530 F HA -0.191 4.337 4.527 0.002 0.000 0.298 530 F C 1.776 177.549 175.800 -0.045 0.000 1.105 530 F CA 1.290 59.273 58.000 -0.029 0.000 1.239 530 F CB -0.119 38.862 39.000 -0.032 0.000 0.991 530 F HN -0.104 nan 8.300 nan 0.000 0.474 531 L N 0.232 121.370 121.223 -0.141 0.000 2.191 531 L HA -0.187 4.154 4.340 0.002 0.000 0.212 531 L C 2.796 179.542 176.870 -0.207 0.000 1.103 531 L CA 0.934 55.621 54.840 -0.255 0.000 0.769 531 L CB -1.148 40.881 42.059 -0.051 0.000 0.908 531 L HN 0.316 nan 8.230 nan 0.000 0.438 532 A N -0.723 122.033 122.820 -0.106 0.000 1.930 532 A HA -0.156 4.165 4.320 0.002 0.000 0.217 532 A C 2.524 180.025 177.584 -0.138 0.000 1.175 532 A CA 1.867 53.853 52.037 -0.085 0.000 0.627 532 A CB -0.472 18.509 19.000 -0.031 0.000 0.815 532 A HN 0.335 nan 8.150 nan 0.000 0.443 533 S N -0.389 115.211 115.700 -0.166 0.000 2.368 533 S HA -0.118 4.354 4.470 0.002 0.000 0.224 533 S C 1.917 176.352 174.600 -0.275 0.000 1.029 533 S CA 1.347 59.440 58.200 -0.178 0.000 0.988 533 S CB -0.425 62.696 63.200 -0.130 0.000 0.838 533 S HN 0.348 nan 8.310 nan 0.000 0.462 534 V N 2.169 121.817 119.914 -0.443 0.000 2.255 534 V HA -0.255 3.866 4.120 0.002 0.000 0.247 534 V C 2.684 178.514 176.094 -0.441 0.000 1.051 534 V CA 1.859 63.861 62.300 -0.496 0.000 1.018 534 V CB -1.300 30.128 31.823 -0.658 0.000 0.641 534 V HN 0.546 nan 8.190 nan 0.000 0.445 535 A N -0.339 122.247 122.820 -0.390 0.000 1.883 535 A HA -0.244 4.078 4.320 0.002 0.000 0.217 535 A C 2.195 179.638 177.584 -0.236 0.000 1.186 535 A CA 2.331 54.147 52.037 -0.367 0.000 0.624 535 A CB -0.669 18.275 19.000 -0.093 0.000 0.822 535 A HN 0.458 nan 8.150 nan 0.000 0.444 536 L N -0.403 120.724 121.223 -0.161 0.000 2.046 536 L HA -0.076 4.266 4.340 0.002 0.000 0.208 536 L C 2.743 179.546 176.870 -0.112 0.000 1.077 536 L CA 2.125 56.901 54.840 -0.106 0.000 0.747 536 L CB -0.673 41.336 42.059 -0.084 0.000 0.896 536 L HN 0.364 nan 8.230 nan 0.000 0.432 537 A N -0.668 122.058 122.820 -0.157 0.000 1.902 537 A HA -0.187 4.134 4.320 0.002 0.000 0.217 537 A C 2.267 179.773 177.584 -0.130 0.000 1.181 537 A CA 2.002 53.958 52.037 -0.134 0.000 0.623 537 A CB -0.902 17.998 19.000 -0.167 0.000 0.818 537 A HN 0.481 nan 8.150 nan 0.000 0.443 538 L N -1.040 120.031 121.223 -0.252 0.000 2.201 538 L HA -0.136 4.205 4.340 0.002 0.000 0.212 538 L C 2.858 179.774 176.870 0.077 0.000 1.105 538 L CA 0.866 55.554 54.840 -0.254 0.000 0.775 538 L CB -0.386 41.166 42.059 -0.846 0.000 0.913 538 L HN 0.461 nan 8.230 nan 0.000 0.440 539 A N -0.929 121.910 122.820 0.032 0.000 2.167 539 A HA -0.094 4.227 4.320 0.002 0.000 0.214 539 A C 2.035 179.724 177.584 0.175 0.000 1.151 539 A CA 0.532 52.583 52.037 0.022 0.000 0.735 539 A CB -0.172 18.756 19.000 -0.119 0.000 0.802 539 A HN 0.283 nan 8.150 nan 0.000 0.467 540 E N 0.520 120.790 120.200 0.116 0.000 2.070 540 E HA -0.199 4.152 4.350 0.002 0.000 0.197 540 E C 1.539 178.217 176.600 0.129 0.000 1.004 540 E CA 1.039 57.493 56.400 0.089 0.000 0.805 540 E CB -0.214 29.513 29.700 0.044 0.000 0.744 540 E HN 0.395 nan 8.360 nan 0.000 0.451 541 R N -0.084 120.504 120.500 0.146 0.000 2.313 541 R HA 0.010 4.351 4.340 0.002 0.000 0.199 541 R C 1.864 178.157 176.300 -0.011 0.000 0.958 541 R CA 0.115 56.274 56.100 0.098 0.000 1.047 541 R CB -0.464 29.887 30.300 0.086 0.000 0.955 541 R HN 0.324 nan 8.270 nan 0.000 0.481 542 Y N 1.254 121.466 120.300 -0.148 0.000 2.224 542 Y HA -0.175 4.377 4.550 0.002 0.000 0.289 542 Y C 1.339 177.158 175.900 -0.135 0.000 1.146 542 Y CA 1.175 59.120 58.100 -0.257 0.000 1.182 542 Y CB 0.158 38.527 38.460 -0.152 0.000 0.983 542 Y HN 0.100 nan 8.280 nan 0.000 0.524 543 R N 0.000 120.582 120.500 0.137 0.000 2.786 543 R HA 0.000 4.341 4.340 0.002 0.000 0.208 543 R CA 0.000 56.172 56.100 0.121 0.000 0.921 543 R CB 0.000 30.358 30.300 0.097 0.000 0.687 543 R HN 0.000 nan 8.270 nan 0.000 0.535