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 1l8d_1_A DATA FIRST_RESID 396 DATA SEQUENCE KKLLEELETK KTTIEEERNE ITQRIGELKN KIGDLKTAIE ELKKAKGKCP DATA SEQUENCE VCGRELTDEH REELLSKYHL DLNNSKNTLA KLIDRKSELE RELRRIDMEI DATA SEQUENCE KRL 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 396 K HA 0.000 nan 4.320 nan 0.000 0.191 396 K C 0.000 176.600 176.600 -0.000 0.000 0.988 396 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 396 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 397 K N 1.385 121.785 120.400 0.000 0.000 2.288 397 K HA -0.037 4.248 4.320 -0.058 0.000 0.201 397 K C 1.888 178.488 176.600 0.000 0.000 1.048 397 K CA 0.955 57.242 56.287 0.000 0.000 0.956 397 K CB 0.139 32.639 32.500 0.000 0.000 0.746 397 K HN 0.182 nan 8.250 nan 0.000 0.461 398 L N 1.233 122.456 121.223 0.000 0.000 2.072 398 L HA -0.113 4.192 4.340 -0.058 0.000 0.205 398 L C 2.091 178.961 176.870 0.000 0.000 1.079 398 L CA 1.151 55.991 54.840 0.000 0.000 0.752 398 L CB -0.515 41.544 42.059 0.000 0.000 0.906 398 L HN 0.156 nan 8.230 nan 0.000 0.436 399 L N -0.381 120.842 121.223 -0.000 0.000 2.046 399 L HA -0.180 4.125 4.340 -0.058 0.000 0.208 399 L C 2.371 179.241 176.870 -0.000 0.000 1.077 399 L CA 1.723 56.563 54.840 -0.000 0.000 0.747 399 L CB -0.728 41.331 42.059 -0.000 0.000 0.896 399 L HN 0.375 nan 8.230 nan 0.000 0.432 400 E N -0.454 119.746 120.200 -0.000 0.000 2.058 400 E HA -0.258 4.057 4.350 -0.058 0.000 0.194 400 E C 2.044 178.644 176.600 -0.000 0.000 0.997 400 E CA 1.656 58.056 56.400 -0.000 0.000 0.801 400 E CB -0.116 29.584 29.700 -0.000 0.000 0.746 400 E HN 0.630 nan 8.360 nan 0.000 0.450 401 E N 0.171 120.371 120.200 0.000 0.000 2.153 401 E HA -0.184 4.132 4.350 -0.058 0.000 0.194 401 E C 1.986 178.586 176.600 0.000 0.000 0.988 401 E CA 0.493 56.893 56.400 0.000 0.000 0.811 401 E CB 0.091 29.791 29.700 0.000 0.000 0.746 401 E HN 0.084 nan 8.360 nan 0.000 0.466 402 L N 1.049 122.272 121.223 -0.000 0.000 2.072 402 L HA -0.124 4.181 4.340 -0.058 0.000 0.205 402 L C 2.007 178.877 176.870 -0.000 0.000 1.079 402 L CA 1.648 56.488 54.840 -0.000 0.000 0.752 402 L CB -0.510 41.549 42.059 -0.000 0.000 0.906 402 L HN 0.036 nan 8.230 nan 0.000 0.436 403 E N -1.418 118.782 120.200 -0.000 0.000 2.077 403 E HA -0.191 4.124 4.350 -0.058 0.000 0.193 403 E C 1.974 178.574 176.600 -0.000 0.000 0.989 403 E CA 1.723 58.123 56.400 -0.000 0.000 0.800 403 E CB -0.025 29.675 29.700 -0.000 0.000 0.746 403 E HN 0.418 nan 8.360 nan 0.000 0.452 404 T N 0.578 115.132 114.554 -0.000 0.000 2.857 404 T HA -0.133 4.182 4.350 -0.058 0.000 0.266 404 T C 1.768 176.468 174.700 -0.000 0.000 1.048 404 T CA 1.346 63.446 62.100 -0.000 0.000 1.139 404 T CB -0.076 68.792 68.868 -0.000 0.000 0.874 404 T HN -0.030 nan 8.240 nan 0.000 0.455 405 K N 1.913 122.313 120.400 -0.000 0.000 2.147 405 K HA -0.015 4.270 4.320 -0.058 0.000 0.205 405 K C 2.111 178.711 176.600 -0.000 0.000 1.049 405 K CA 1.451 57.738 56.287 -0.000 0.000 0.936 405 K CB -0.188 32.312 32.500 0.000 0.000 0.722 405 K HN 0.262 nan 8.250 nan 0.000 0.446 406 K N -0.671 119.729 120.400 -0.000 0.000 2.097 406 K HA -0.087 4.198 4.320 -0.058 0.000 0.205 406 K C 1.473 178.073 176.600 -0.000 0.000 1.050 406 K CA 1.774 58.061 56.287 -0.000 0.000 0.938 406 K CB -0.136 32.364 32.500 -0.000 0.000 0.718 406 K HN 0.168 nan 8.250 nan 0.000 0.442 407 T N 0.212 114.765 114.554 -0.000 0.000 2.904 407 T HA -0.070 4.245 4.350 -0.058 0.000 0.267 407 T C 1.692 176.392 174.700 -0.000 0.000 1.059 407 T CA 1.582 63.682 62.100 -0.000 0.000 1.137 407 T CB -0.202 68.665 68.868 -0.000 0.000 0.879 407 T HN 0.313 nan 8.240 nan 0.000 0.467 408 T N 2.311 116.865 114.554 -0.000 0.000 2.821 408 T HA 0.014 4.329 4.350 -0.058 0.000 0.267 408 T C 1.886 176.586 174.700 -0.000 0.000 1.046 408 T CA 0.612 62.712 62.100 -0.000 0.000 1.139 408 T CB -0.186 68.682 68.868 -0.000 0.000 0.871 408 T HN 0.202 nan 8.240 nan 0.000 0.454 409 I N 1.572 122.142 120.570 -0.000 0.000 2.252 409 I HA -0.064 4.072 4.170 -0.058 0.000 0.245 409 I C 2.346 178.463 176.117 -0.000 0.000 1.102 409 I CA 1.335 62.635 61.300 -0.000 0.000 1.385 409 I CB -1.217 36.783 38.000 -0.000 0.000 1.064 409 I HN 0.400 nan 8.210 nan 0.000 0.414 410 E N 0.770 120.970 120.200 -0.001 0.000 2.077 410 E HA -0.225 4.090 4.350 -0.058 0.000 0.193 410 E C 2.041 178.640 176.600 -0.001 0.000 0.989 410 E CA 1.137 57.537 56.400 -0.001 0.000 0.800 410 E CB -0.123 29.576 29.700 -0.001 0.000 0.746 410 E HN 0.540 nan 8.360 nan 0.000 0.452 411 E N 0.923 121.123 120.200 -0.001 0.000 2.085 411 E HA -0.221 4.094 4.350 -0.058 0.000 0.194 411 E C 2.031 178.631 176.600 -0.001 0.000 0.994 411 E CA 1.174 57.573 56.400 -0.001 0.000 0.801 411 E CB -0.018 29.681 29.700 -0.001 0.000 0.743 411 E HN 0.300 nan 8.360 nan 0.000 0.453 412 E N 0.314 120.514 120.200 -0.001 0.000 2.051 412 E HA -0.176 4.139 4.350 -0.058 0.000 0.192 412 E C 2.205 178.805 176.600 -0.001 0.000 0.991 412 E CA 0.517 56.917 56.400 -0.001 0.000 0.799 412 E CB -0.045 29.654 29.700 -0.000 0.000 0.748 412 E HN 0.043 nan 8.360 nan 0.000 0.449 413 R N 1.096 121.595 120.500 -0.001 0.000 2.096 413 R HA -0.123 4.183 4.340 -0.058 0.000 0.235 413 R C 1.479 177.778 176.300 -0.001 0.000 1.127 413 R CA 1.196 57.296 56.100 -0.001 0.000 0.968 413 R CB -0.177 30.122 30.300 -0.001 0.000 0.861 413 R HN 0.175 nan 8.270 nan 0.000 0.440 414 N N 0.826 119.525 118.700 -0.001 0.000 2.216 414 N HA -0.155 4.550 4.740 -0.058 0.000 0.183 414 N C 1.613 177.121 175.510 -0.002 0.000 1.017 414 N CA 1.001 54.050 53.050 -0.002 0.000 0.861 414 N CB -0.223 38.263 38.487 -0.002 0.000 0.986 414 N HN 0.441 nan 8.380 nan 0.000 0.428 415 E N 0.606 120.805 120.200 -0.002 0.000 2.107 415 E HA -0.064 4.252 4.350 -0.058 0.000 0.191 415 E C 1.690 178.288 176.600 -0.002 0.000 0.982 415 E CA 0.498 56.897 56.400 -0.002 0.000 0.809 415 E CB 0.160 29.859 29.700 -0.001 0.000 0.756 415 E HN 0.109 nan 8.360 nan 0.000 0.459 416 I N 1.172 121.741 120.570 -0.002 0.000 2.226 416 I HA -0.206 3.930 4.170 -0.058 0.000 0.245 416 I C 2.299 178.414 176.117 -0.002 0.000 1.100 416 I CA 1.270 62.569 61.300 -0.002 0.000 1.374 416 I CB -1.319 36.680 38.000 -0.001 0.000 1.057 416 I HN 0.168 nan 8.210 nan 0.000 0.413 417 T N 0.187 114.739 114.554 -0.002 0.000 2.788 417 T HA -0.252 4.064 4.350 -0.058 0.000 0.268 417 T C 1.885 176.583 174.700 -0.004 0.000 1.044 417 T CA 1.419 63.517 62.100 -0.003 0.000 1.139 417 T CB -0.176 68.690 68.868 -0.003 0.000 0.867 417 T HN 0.372 nan 8.240 nan 0.000 0.454 418 Q N 0.177 119.975 119.800 -0.004 0.000 2.172 418 Q HA 0.023 4.329 4.340 -0.058 0.000 0.200 418 Q C 2.483 178.480 176.000 -0.005 0.000 0.964 418 Q CA 0.909 56.709 55.803 -0.004 0.000 0.855 418 Q CB 0.092 28.827 28.738 -0.004 0.000 0.918 418 Q HN 0.398 nan 8.270 nan 0.000 0.444 419 R N -0.143 120.355 120.500 -0.004 0.000 2.090 419 R HA -0.047 4.258 4.340 -0.058 0.000 0.228 419 R C 2.240 178.536 176.300 -0.005 0.000 1.110 419 R CA 1.134 57.231 56.100 -0.005 0.000 0.973 419 R CB -0.133 30.165 30.300 -0.003 0.000 0.869 419 R HN 0.312 nan 8.270 nan 0.000 0.440 420 I N -0.092 120.475 120.570 -0.005 0.000 2.163 420 I HA -0.225 3.911 4.170 -0.058 0.000 0.243 420 I C 2.503 178.615 176.117 -0.007 0.000 1.085 420 I CA 1.575 62.872 61.300 -0.005 0.000 1.347 420 I CB -0.630 37.368 38.000 -0.004 0.000 1.044 420 I HN 0.329 nan 8.210 nan 0.000 0.408 421 G N 0.318 109.113 108.800 -0.007 0.000 2.446 421 G HA2 -0.247 3.679 3.960 -0.058 0.000 0.217 421 G HA3 -0.247 3.679 3.960 -0.058 0.000 0.217 421 G C 1.487 176.380 174.900 -0.011 0.000 1.168 421 G CA 0.749 45.844 45.100 -0.008 0.000 0.771 421 G HN 0.427 nan 8.290 nan 0.000 0.551 422 E N -0.054 120.139 120.200 -0.011 0.000 2.085 422 E HA -0.067 4.248 4.350 -0.058 0.000 0.194 422 E C 2.509 179.099 176.600 -0.016 0.000 0.994 422 E CA 0.569 56.961 56.400 -0.013 0.000 0.801 422 E CB -0.209 29.484 29.700 -0.012 0.000 0.743 422 E HN 0.356 nan 8.360 nan 0.000 0.453 423 L N 1.016 122.231 121.223 -0.014 0.000 2.083 423 L HA -0.215 4.091 4.340 -0.058 0.000 0.209 423 L C 2.253 179.113 176.870 -0.017 0.000 1.083 423 L CA 1.375 56.206 54.840 -0.014 0.000 0.752 423 L CB -0.060 41.993 42.059 -0.009 0.000 0.899 423 L HN 0.030 nan 8.230 nan 0.000 0.433 424 K N -0.660 119.731 120.400 -0.015 0.000 2.057 424 K HA -0.123 4.163 4.320 -0.058 0.000 0.206 424 K C 1.889 178.476 176.600 -0.022 0.000 1.050 424 K CA 1.268 57.545 56.287 -0.016 0.000 0.935 424 K CB -0.193 32.299 32.500 -0.012 0.000 0.715 424 K HN 0.308 nan 8.250 nan 0.000 0.439 425 N N 1.374 120.060 118.700 -0.023 0.000 2.069 425 N HA -0.201 4.504 4.740 -0.058 0.000 0.191 425 N C 1.687 177.173 175.510 -0.039 0.000 1.031 425 N CA 1.226 54.259 53.050 -0.028 0.000 0.852 425 N CB -0.139 38.333 38.487 -0.025 0.000 1.018 425 N HN 0.218 nan 8.380 nan 0.000 0.423 426 K N 1.075 121.451 120.400 -0.039 0.000 2.026 426 K HA -0.023 4.263 4.320 -0.058 0.000 0.208 426 K C 2.094 178.656 176.600 -0.063 0.000 1.048 426 K CA 0.899 57.154 56.287 -0.053 0.000 0.929 426 K CB -0.127 32.347 32.500 -0.043 0.000 0.713 426 K HN 0.072 nan 8.250 nan 0.000 0.439 427 I N 0.622 121.165 120.570 -0.045 0.000 2.286 427 I HA -0.194 3.941 4.170 -0.058 0.000 0.248 427 I C 2.430 178.516 176.117 -0.051 0.000 1.115 427 I CA 1.356 62.631 61.300 -0.043 0.000 1.392 427 I CB -0.586 37.400 38.000 -0.024 0.000 1.065 427 I HN 0.430 nan 8.210 nan 0.000 0.418 428 G N 0.516 109.289 108.800 -0.046 0.000 2.421 428 G HA2 -0.237 3.688 3.960 -0.058 0.000 0.216 428 G HA3 -0.237 3.688 3.960 -0.058 0.000 0.216 428 G C 1.235 176.095 174.900 -0.067 0.000 1.171 428 G CA 0.847 45.920 45.100 -0.046 0.000 0.775 428 G HN 0.271 nan 8.290 nan 0.000 0.543 429 D N 0.454 120.806 120.400 -0.080 0.000 2.149 429 D HA -0.073 4.532 4.640 -0.058 0.000 0.198 429 D C 2.580 178.782 176.300 -0.165 0.000 0.990 429 D CA 0.429 54.364 54.000 -0.108 0.000 0.839 429 D CB -0.257 40.478 40.800 -0.110 0.000 0.948 429 D HN 0.282 nan 8.370 nan 0.000 0.460 430 L N 0.426 121.543 121.223 -0.177 0.000 2.046 430 L HA -0.163 4.143 4.340 -0.058 0.000 0.208 430 L C 2.370 179.130 176.870 -0.183 0.000 1.077 430 L CA 1.196 55.891 54.840 -0.242 0.000 0.747 430 L CB -0.166 41.786 42.059 -0.178 0.000 0.896 430 L HN -0.013 nan 8.230 nan 0.000 0.432 431 K N -0.488 119.845 120.400 -0.112 0.000 2.026 431 K HA -0.160 4.125 4.320 -0.058 0.000 0.208 431 K C 2.046 178.606 176.600 -0.067 0.000 1.048 431 K CA 1.997 58.238 56.287 -0.076 0.000 0.929 431 K CB -0.370 32.104 32.500 -0.042 0.000 0.713 431 K HN 0.451 nan 8.250 nan 0.000 0.439 432 T N -1.078 113.435 114.554 -0.068 0.000 2.995 432 T HA 0.039 4.354 4.350 -0.058 0.000 0.269 432 T C 2.028 176.696 174.700 -0.053 0.000 1.091 432 T CA 0.829 62.900 62.100 -0.049 0.000 1.128 432 T CB -0.065 68.777 68.868 -0.044 0.000 0.891 432 T HN 0.156 nan 8.240 nan 0.000 0.492 433 A N 1.565 124.328 122.820 -0.095 0.000 1.872 433 A HA 0.248 4.533 4.320 -0.058 0.000 0.214 433 A C 2.331 179.917 177.584 0.002 0.000 1.187 433 A CA 0.905 52.887 52.037 -0.091 0.000 0.614 433 A CB -0.725 18.104 19.000 -0.286 0.000 0.826 433 A HN 0.527 nan 8.150 nan 0.000 0.442 434 I N -0.451 120.103 120.570 -0.026 0.000 2.286 434 I HA -0.236 3.899 4.170 -0.058 0.000 0.248 434 I C 2.599 178.719 176.117 0.004 0.000 1.115 434 I CA 1.526 62.824 61.300 -0.004 0.000 1.392 434 I CB -0.219 37.681 38.000 -0.167 0.000 1.065 434 I HN 0.507 nan 8.210 nan 0.000 0.418 435 E N 0.907 121.103 120.200 -0.007 0.000 2.038 435 E HA -0.261 4.054 4.350 -0.058 0.000 0.195 435 E C 2.059 178.668 176.600 0.015 0.000 1.000 435 E CA 1.368 57.772 56.400 0.007 0.000 0.803 435 E CB 0.083 29.782 29.700 -0.001 0.000 0.750 435 E HN 0.336 nan 8.360 nan 0.000 0.448 436 E N 0.746 120.954 120.200 0.013 0.000 2.058 436 E HA -0.186 4.129 4.350 -0.058 0.000 0.194 436 E C 2.166 178.783 176.600 0.027 0.000 0.997 436 E CA 0.492 56.903 56.400 0.018 0.000 0.801 436 E CB -0.568 29.142 29.700 0.017 0.000 0.746 436 E HN 0.210 nan 8.360 nan 0.000 0.450 437 L N 1.704 122.952 121.223 0.041 0.000 2.043 437 L HA -0.205 4.100 4.340 -0.058 0.000 0.212 437 L C 1.877 178.761 176.870 0.024 0.000 1.075 437 L CA 1.878 56.741 54.840 0.039 0.000 0.752 437 L CB -0.424 41.671 42.059 0.060 0.000 0.891 437 L HN -0.002 nan 8.230 nan 0.000 0.432 438 K N -0.779 119.638 120.400 0.028 0.000 2.442 438 K HA -0.134 4.151 4.320 -0.058 0.000 0.198 438 K C 1.604 178.217 176.600 0.022 0.000 1.044 438 K CA 0.912 57.215 56.287 0.028 0.000 0.948 438 K CB -0.021 32.501 32.500 0.037 0.000 0.762 438 K HN 0.390 nan 8.250 nan 0.000 0.472 439 K N 0.153 120.565 120.400 0.020 0.000 2.404 439 K HA 0.136 4.422 4.320 -0.058 0.000 0.194 439 K C 0.324 176.934 176.600 0.016 0.000 1.023 439 K CA -0.197 56.100 56.287 0.017 0.000 1.094 439 K CB 0.673 33.182 32.500 0.015 0.000 0.841 439 K HN 0.023 nan 8.250 nan 0.000 0.523 440 A N 2.071 124.902 122.820 0.017 0.000 2.425 440 A HA 0.145 4.430 4.320 -0.058 0.000 0.249 440 A C -0.033 177.561 177.584 0.016 0.000 1.084 440 A CA 0.201 52.248 52.037 0.018 0.000 0.781 440 A CB 0.228 19.239 19.000 0.019 0.000 1.019 440 A HN 0.188 nan 8.150 nan 0.000 0.490 441 K N 1.286 121.696 120.400 0.016 0.000 3.394 441 K HA 0.391 4.676 4.320 -0.058 0.000 0.175 441 K C 0.552 177.161 176.600 0.015 0.000 1.047 441 K CA 0.379 56.674 56.287 0.014 0.000 0.814 441 K CB 0.597 33.104 32.500 0.012 0.000 0.803 441 K HN 1.431 nan 8.250 nan 0.000 0.522 442 G N 1.031 109.842 108.800 0.019 0.000 2.339 442 G HA2 -0.223 3.702 3.960 -0.058 0.000 0.209 442 G HA3 -0.223 3.702 3.960 -0.058 0.000 0.209 442 G C -0.119 174.794 174.900 0.021 0.000 1.015 442 G CA -0.402 44.709 45.100 0.018 0.000 0.635 442 G HN 0.247 nan 8.290 nan 0.000 0.499 443 K N -0.359 120.054 120.400 0.021 0.000 2.385 443 K HA 0.599 4.884 4.320 -0.058 0.000 0.248 443 K C -0.514 176.102 176.600 0.026 0.000 0.955 443 K CA -0.480 55.820 56.287 0.022 0.000 0.816 443 K CB 2.665 35.175 32.500 0.017 0.000 1.250 443 K HN 0.293 nan 8.250 nan 0.000 0.434 444 C N 3.766 123.084 119.300 0.030 0.000 2.585 444 C HA 0.253 4.678 4.460 -0.058 0.000 0.406 444 C C -0.941 174.063 174.990 0.025 0.000 1.312 444 C CA -1.732 57.305 59.018 0.032 0.000 1.924 444 C CB -0.097 27.666 27.740 0.040 0.000 2.578 444 C HN 0.667 nan 8.230 nan 0.000 0.580 445 P HA -0.039 nan 4.420 nan 0.000 0.229 445 P C 1.294 178.604 177.300 0.016 0.000 1.160 445 P CA 1.054 64.165 63.100 0.018 0.000 0.777 445 P CB 0.238 31.948 31.700 0.017 0.000 0.814 446 V N 0.902 120.827 119.914 0.019 0.000 2.341 446 V HA -0.109 3.976 4.120 -0.058 0.000 0.240 446 V C 2.823 178.927 176.094 0.016 0.000 1.035 446 V CA 2.092 64.402 62.300 0.016 0.000 1.033 446 V CB -0.866 30.968 31.823 0.018 0.000 0.678 446 V HN 0.282 nan 8.190 nan 0.000 0.464 447 C N -0.163 119.149 119.300 0.021 0.000 2.791 447 C HA 0.575 5.000 4.460 -0.058 0.000 0.270 447 C C 2.105 177.105 174.990 0.017 0.000 1.257 447 C CA -0.072 58.957 59.018 0.019 0.000 1.699 447 C CB -0.451 27.303 27.740 0.023 0.000 1.904 447 C HN 0.899 nan 8.230 nan 0.000 0.603 448 G N 1.224 110.035 108.800 0.018 0.000 2.284 448 G HA2 -0.286 3.640 3.960 -0.058 0.000 0.261 448 G HA3 -0.286 3.640 3.960 -0.058 0.000 0.261 448 G C 0.421 175.331 174.900 0.016 0.000 0.997 448 G CA 0.526 45.636 45.100 0.016 0.000 0.621 448 G HN 0.738 nan 8.290 nan 0.000 0.534 449 R N 1.116 121.628 120.500 0.020 0.000 2.774 449 R HA 0.412 4.717 4.340 -0.058 0.000 0.269 449 R C 0.724 177.037 176.300 0.022 0.000 1.068 449 R CA -0.070 56.041 56.100 0.019 0.000 1.180 449 R CB 0.368 30.680 30.300 0.020 0.000 1.077 449 R HN 0.492 nan 8.270 nan 0.000 0.513 450 E N 1.700 121.909 120.200 0.015 0.000 2.465 450 E HA -0.019 4.297 4.350 -0.058 0.000 0.260 450 E C -1.063 175.554 176.600 0.029 0.000 0.980 450 E CA 0.260 56.669 56.400 0.015 0.000 0.927 450 E CB 0.449 30.151 29.700 0.003 0.000 0.934 450 E HN 0.297 nan 8.360 nan 0.000 0.459 451 L N 5.257 126.503 121.223 0.039 0.000 2.518 451 L HA 0.249 4.554 4.340 -0.058 0.000 0.262 451 L C -0.395 176.512 176.870 0.061 0.000 0.982 451 L CA -0.532 54.351 54.840 0.073 0.000 0.873 451 L CB 1.486 43.591 42.059 0.077 0.000 1.198 451 L HN 0.713 nan 8.230 nan 0.000 0.427 452 T N -1.399 113.193 114.554 0.064 0.000 2.898 452 T HA 0.106 4.421 4.350 -0.058 0.000 0.301 452 T C 0.823 175.558 174.700 0.059 0.000 1.049 452 T CA -0.574 61.555 62.100 0.049 0.000 1.095 452 T CB 1.012 69.899 68.868 0.032 0.000 0.976 452 T HN 0.485 nan 8.240 nan 0.000 0.539 453 D N 1.023 121.444 120.400 0.035 0.000 2.158 453 D HA -0.115 4.491 4.640 -0.058 0.000 0.197 453 D C 1.913 178.231 176.300 0.030 0.000 0.995 453 D CA 1.473 55.489 54.000 0.026 0.000 0.846 453 D CB -0.101 40.709 40.800 0.017 0.000 0.941 453 D HN 0.804 nan 8.370 nan 0.000 0.456 454 E N -0.425 119.799 120.200 0.041 0.000 2.031 454 E HA -0.210 4.105 4.350 -0.058 0.000 0.193 454 E C 2.029 178.675 176.600 0.076 0.000 0.994 454 E CA 0.972 57.400 56.400 0.046 0.000 0.800 454 E CB -0.144 29.582 29.700 0.043 0.000 0.752 454 E HN 0.339 nan 8.360 nan 0.000 0.447 455 H N 0.981 120.034 119.070 -0.029 0.000 2.353 455 H HA -0.034 4.527 4.556 0.008 0.000 0.300 455 H C 2.084 177.376 175.328 -0.059 0.000 1.090 455 H CA 1.837 57.860 56.048 -0.042 0.000 1.327 455 H CB 0.047 29.789 29.762 -0.034 0.000 1.383 455 H HN -0.034 nan 8.280 nan 0.000 0.508 456 R N 0.375 120.864 120.500 -0.018 0.000 2.094 456 R HA -0.166 4.139 4.340 -0.058 0.000 0.239 456 R C 1.878 178.107 176.300 -0.118 0.000 1.137 456 R CA 1.912 57.960 56.100 -0.087 0.000 0.943 456 R CB -0.003 30.285 30.300 -0.020 0.000 0.850 456 R HN 0.308 nan 8.270 nan 0.000 0.433 457 E N 0.606 120.769 120.200 -0.062 0.000 2.058 457 E HA -0.250 4.065 4.350 -0.058 0.000 0.194 457 E C 1.777 178.326 176.600 -0.085 0.000 0.997 457 E CA 1.718 58.088 56.400 -0.050 0.000 0.801 457 E CB -0.323 29.366 29.700 -0.018 0.000 0.746 457 E HN 0.598 nan 8.360 nan 0.000 0.450 458 E N 0.276 120.413 120.200 -0.106 0.000 2.077 458 E HA -0.182 4.133 4.350 -0.058 0.000 0.193 458 E C 2.087 178.539 176.600 -0.246 0.000 0.989 458 E CA 0.679 57.004 56.400 -0.126 0.000 0.800 458 E CB -0.089 29.568 29.700 -0.072 0.000 0.746 458 E HN 0.055 nan 8.360 nan 0.000 0.452 459 L N 0.860 121.835 121.223 -0.413 0.000 2.083 459 L HA -0.135 4.171 4.340 -0.058 0.000 0.209 459 L C 2.329 178.804 176.870 -0.658 0.000 1.083 459 L CA 1.352 55.793 54.840 -0.665 0.000 0.752 459 L CB -0.457 41.171 42.059 -0.719 0.000 0.899 459 L HN 0.280 nan 8.230 nan 0.000 0.433 460 L N -1.865 119.161 121.223 -0.327 0.000 2.017 460 L HA -0.226 4.079 4.340 -0.058 0.000 0.208 460 L C 2.500 179.377 176.870 0.012 0.000 1.073 460 L CA 1.337 56.104 54.840 -0.123 0.000 0.745 460 L CB -0.557 41.507 42.059 0.008 0.000 0.894 460 L HN 0.183 nan 8.230 nan 0.000 0.432 461 S N -0.479 115.215 115.700 -0.011 0.000 2.359 461 S HA -0.244 4.191 4.470 -0.058 0.000 0.224 461 S C 1.956 176.575 174.600 0.033 0.000 1.035 461 S CA 1.424 59.646 58.200 0.037 0.000 1.018 461 S CB -0.226 62.971 63.200 -0.005 0.000 0.876 461 S HN 0.298 nan 8.310 nan 0.000 0.448 462 K N 0.484 120.847 120.400 -0.062 0.000 2.009 462 K HA -0.127 4.158 4.320 -0.058 0.000 0.210 462 K C 1.892 178.556 176.600 0.106 0.000 1.049 462 K CA 1.521 57.793 56.287 -0.025 0.000 0.929 462 K CB -0.382 32.047 32.500 -0.117 0.000 0.714 462 K HN 0.528 nan 8.250 nan 0.000 0.440 463 Y N -0.610 119.666 120.300 -0.039 0.000 2.224 463 Y HA -0.236 4.263 4.550 -0.085 0.000 0.289 463 Y C 2.593 178.449 175.900 -0.073 0.000 1.146 463 Y CA 0.535 58.586 58.100 -0.083 0.000 1.182 463 Y CB -0.124 38.242 38.460 -0.157 0.000 0.983 463 Y HN 0.292 nan 8.280 nan 0.000 0.524 464 H N -0.308 118.844 119.070 0.138 0.000 2.428 464 H HA -0.096 4.437 4.556 -0.040 0.000 0.296 464 H C 2.317 177.676 175.328 0.052 0.000 1.062 464 H CA 0.976 57.068 56.048 0.074 0.000 1.350 464 H CB -0.024 29.763 29.762 0.041 0.000 1.403 464 H HN 0.377 nan 8.280 nan 0.000 0.533 465 L N 0.359 121.683 121.223 0.169 0.000 2.109 465 L HA -0.136 4.170 4.340 -0.058 0.000 0.207 465 L C 2.235 179.154 176.870 0.082 0.000 1.086 465 L CA 1.090 55.990 54.840 0.100 0.000 0.760 465 L CB -0.084 42.017 42.059 0.071 0.000 0.910 465 L HN 0.140 nan 8.230 nan 0.000 0.437 466 D N 0.048 120.503 120.400 0.093 0.000 2.149 466 D HA -0.174 4.431 4.640 -0.058 0.000 0.201 466 D C 2.318 178.642 176.300 0.041 0.000 0.972 466 D CA 0.855 54.893 54.000 0.063 0.000 0.835 466 D CB 0.102 40.947 40.800 0.075 0.000 0.966 466 D HN 0.197 nan 8.370 nan 0.000 0.476 467 L N 0.343 121.595 121.223 0.049 0.000 1.994 467 L HA -0.187 4.118 4.340 -0.058 0.000 0.208 467 L C 2.020 178.915 176.870 0.043 0.000 1.071 467 L CA 1.188 56.047 54.840 0.033 0.000 0.745 467 L CB -0.330 41.758 42.059 0.049 0.000 0.892 467 L HN 0.078 nan 8.230 nan 0.000 0.431 468 N N 0.092 118.830 118.700 0.063 0.000 2.084 468 N HA -0.219 4.486 4.740 -0.058 0.000 0.190 468 N C 1.602 177.131 175.510 0.032 0.000 1.030 468 N CA 1.207 54.286 53.050 0.048 0.000 0.849 468 N CB -0.681 37.837 38.487 0.051 0.000 1.012 468 N HN 0.358 nan 8.380 nan 0.000 0.423 469 N N 1.116 119.835 118.700 0.032 0.000 2.104 469 N HA -0.053 4.652 4.740 -0.058 0.000 0.190 469 N C 1.441 176.961 175.510 0.016 0.000 1.024 469 N CA 0.893 53.956 53.050 0.022 0.000 0.853 469 N CB -0.047 38.454 38.487 0.024 0.000 1.008 469 N HN 0.111 nan 8.380 nan 0.000 0.424 470 S N 0.730 116.438 115.700 0.014 0.000 2.402 470 S HA -0.017 4.418 4.470 -0.058 0.000 0.229 470 S C 1.752 176.355 174.600 0.005 0.000 1.021 470 S CA 0.852 59.055 58.200 0.005 0.000 0.974 470 S CB 0.084 63.282 63.200 -0.003 0.000 0.800 470 S HN 0.405 nan 8.310 nan 0.000 0.484 471 K N 1.366 121.772 120.400 0.010 0.000 2.116 471 K HA 0.064 4.349 4.320 -0.058 0.000 0.203 471 K C 1.661 178.266 176.600 0.009 0.000 1.052 471 K CA 0.988 57.281 56.287 0.009 0.000 0.952 471 K CB -0.257 32.251 32.500 0.014 0.000 0.729 471 K HN 0.408 nan 8.250 nan 0.000 0.446 472 N N 0.191 118.897 118.700 0.011 0.000 2.188 472 N HA -0.103 4.602 4.740 -0.058 0.000 0.184 472 N C 1.500 177.014 175.510 0.006 0.000 1.018 472 N CA 1.266 54.322 53.050 0.009 0.000 0.858 472 N CB 0.000 38.493 38.487 0.010 0.000 0.989 472 N HN 0.077 nan 8.380 nan 0.000 0.426 473 T N 1.307 115.865 114.554 0.006 0.000 2.857 473 T HA -0.048 4.268 4.350 -0.058 0.000 0.266 473 T C 1.858 176.559 174.700 0.002 0.000 1.048 473 T CA 0.394 62.497 62.100 0.004 0.000 1.139 473 T CB -0.204 68.666 68.868 0.003 0.000 0.874 473 T HN 0.078 nan 8.240 nan 0.000 0.455 474 L N 1.821 123.045 121.223 0.002 0.000 1.989 474 L HA 0.001 4.306 4.340 -0.058 0.000 0.211 474 L C 2.660 179.531 176.870 0.001 0.000 1.071 474 L CA 2.040 56.880 54.840 0.000 0.000 0.749 474 L CB -1.178 40.880 42.059 -0.000 0.000 0.890 474 L HN 0.233 nan 8.230 nan 0.000 0.431 475 A N -0.693 122.128 122.820 0.002 0.000 1.908 475 A HA -0.268 4.017 4.320 -0.058 0.000 0.218 475 A C 2.319 179.905 177.584 0.002 0.000 1.181 475 A CA 2.199 54.238 52.037 0.002 0.000 0.627 475 A CB -0.566 18.436 19.000 0.003 0.000 0.818 475 A HN 0.548 nan 8.150 nan 0.000 0.445 476 K N -1.062 119.339 120.400 0.002 0.000 2.097 476 K HA -0.048 4.237 4.320 -0.058 0.000 0.205 476 K C 1.787 178.388 176.600 0.001 0.000 1.050 476 K CA 1.086 57.374 56.287 0.002 0.000 0.938 476 K CB -0.303 32.198 32.500 0.003 0.000 0.718 476 K HN 0.297 nan 8.250 nan 0.000 0.442 477 L N 1.294 122.518 121.223 0.001 0.000 2.046 477 L HA -0.169 4.137 4.340 -0.058 0.000 0.208 477 L C 2.096 178.966 176.870 -0.000 0.000 1.077 477 L CA 1.433 56.273 54.840 0.000 0.000 0.747 477 L CB -0.440 41.619 42.059 -0.001 0.000 0.896 477 L HN 0.157 nan 8.230 nan 0.000 0.432 478 I N -0.395 120.175 120.570 -0.000 0.000 2.163 478 I HA -0.292 3.843 4.170 -0.058 0.000 0.243 478 I C 2.137 178.254 176.117 0.000 0.000 1.085 478 I CA 1.354 62.654 61.300 -0.000 0.000 1.347 478 I CB -1.315 36.685 38.000 -0.000 0.000 1.044 478 I HN 0.278 nan 8.210 nan 0.000 0.408 479 D N 0.501 120.901 120.400 0.000 0.000 2.097 479 D HA -0.200 4.405 4.640 -0.058 0.000 0.195 479 D C 2.245 178.545 176.300 0.000 0.000 0.989 479 D CA 1.161 55.161 54.000 0.001 0.000 0.827 479 D CB -0.302 40.499 40.800 0.001 0.000 0.966 479 D HN 0.118 nan 8.370 nan 0.000 0.456 480 R N 1.626 122.126 120.500 0.000 0.000 2.083 480 R HA -0.123 4.182 4.340 -0.058 0.000 0.237 480 R C 1.930 178.230 176.300 -0.000 0.000 1.137 480 R CA 1.735 57.835 56.100 0.000 0.000 0.951 480 R CB -0.453 29.847 30.300 0.000 0.000 0.851 480 R HN 0.110 nan 8.270 nan 0.000 0.434 481 K N -0.600 119.800 120.400 -0.000 0.000 2.063 481 K HA -0.125 4.161 4.320 -0.058 0.000 0.208 481 K C 2.123 178.722 176.600 -0.000 0.000 1.048 481 K CA 1.776 58.063 56.287 -0.001 0.000 0.928 481 K CB -0.401 32.099 32.500 -0.001 0.000 0.713 481 K HN 0.232 nan 8.250 nan 0.000 0.442 482 S N 0.506 116.205 115.700 -0.000 0.000 2.399 482 S HA -0.182 4.254 4.470 -0.058 0.000 0.231 482 S C 1.879 176.479 174.600 -0.000 0.000 1.022 482 S CA 1.565 59.764 58.200 -0.000 0.000 0.983 482 S CB -0.216 62.983 63.200 -0.000 0.000 0.803 482 S HN 0.484 nan 8.310 nan 0.000 0.480 483 E N 0.346 120.546 120.200 0.000 0.000 2.047 483 E HA -0.081 4.234 4.350 -0.058 0.000 0.191 483 E C 2.087 178.687 176.600 0.000 0.000 0.987 483 E CA 1.054 57.454 56.400 0.000 0.000 0.799 483 E CB -0.232 29.468 29.700 0.000 0.000 0.752 483 E HN 0.537 nan 8.360 nan 0.000 0.449 484 L N 0.618 121.841 121.223 -0.000 0.000 2.131 484 L HA -0.177 4.128 4.340 -0.058 0.000 0.210 484 L C 2.430 179.300 176.870 -0.000 0.000 1.092 484 L CA 1.225 56.065 54.840 -0.000 0.000 0.759 484 L CB -0.239 41.819 42.059 -0.000 0.000 0.903 484 L HN 0.174 nan 8.230 nan 0.000 0.435 485 E N -0.154 120.046 120.200 -0.000 0.000 2.150 485 E HA -0.153 4.162 4.350 -0.058 0.000 0.193 485 E C 2.325 178.925 176.600 -0.000 0.000 0.985 485 E CA 0.828 57.228 56.400 -0.000 0.000 0.814 485 E CB 0.141 29.841 29.700 -0.000 0.000 0.752 485 E HN 0.286 nan 8.360 nan 0.000 0.466 486 R N 0.139 120.639 120.500 -0.000 0.000 2.090 486 R HA -0.074 4.231 4.340 -0.058 0.000 0.228 486 R C 2.143 178.443 176.300 -0.000 0.000 1.110 486 R CA 1.163 57.262 56.100 -0.000 0.000 0.973 486 R CB -0.105 30.195 30.300 -0.000 0.000 0.869 486 R HN 0.226 nan 8.270 nan 0.000 0.440 487 E N 0.907 121.107 120.200 -0.000 0.000 2.051 487 E HA -0.190 4.126 4.350 -0.058 0.000 0.192 487 E C 2.076 178.676 176.600 -0.000 0.000 0.991 487 E CA 0.910 57.310 56.400 -0.000 0.000 0.799 487 E CB -0.075 29.625 29.700 -0.000 0.000 0.748 487 E HN 0.244 nan 8.360 nan 0.000 0.449 488 L N 0.808 122.031 121.223 -0.000 0.000 2.012 488 L HA -0.224 4.081 4.340 -0.058 0.000 0.210 488 L C 2.779 179.649 176.870 -0.000 0.000 1.073 488 L CA 1.113 55.953 54.840 -0.000 0.000 0.748 488 L CB -0.186 41.873 42.059 -0.000 0.000 0.891 488 L HN 0.120 nan 8.230 nan 0.000 0.431 489 R N 0.190 120.690 120.500 -0.000 0.000 2.081 489 R HA -0.208 4.097 4.340 -0.058 0.000 0.235 489 R C 2.294 178.594 176.300 -0.000 0.000 1.131 489 R CA 1.684 57.783 56.100 -0.000 0.000 0.960 489 R CB -0.450 29.849 30.300 -0.000 0.000 0.856 489 R HN 0.355 nan 8.270 nan 0.000 0.436 490 R N -0.126 120.374 120.500 -0.000 0.000 2.092 490 R HA -0.086 4.219 4.340 -0.058 0.000 0.231 490 R C 2.290 178.590 176.300 -0.000 0.000 1.119 490 R CA 1.183 57.283 56.100 -0.000 0.000 0.970 490 R CB -0.296 30.004 30.300 -0.000 0.000 0.864 490 R HN 0.133 nan 8.270 nan 0.000 0.440 491 I N 1.434 122.004 120.570 -0.000 0.000 2.394 491 I HA -0.226 3.909 4.170 -0.058 0.000 0.251 491 I C 1.200 177.316 176.117 -0.000 0.000 1.136 491 I CA 1.508 62.808 61.300 -0.000 0.000 1.425 491 I CB -0.097 37.903 38.000 -0.000 0.000 1.079 491 I HN 0.163 nan 8.210 nan 0.000 0.425 492 D N -0.189 120.211 120.400 -0.000 0.000 2.097 492 D HA -0.228 4.377 4.640 -0.058 0.000 0.197 492 D C 2.165 178.464 176.300 -0.000 0.000 0.984 492 D CA 1.288 55.288 54.000 -0.000 0.000 0.826 492 D CB -0.314 40.486 40.800 -0.000 0.000 0.973 492 D HN 0.321 nan 8.370 nan 0.000 0.460 493 M N 0.865 120.465 119.600 -0.000 0.000 2.088 493 M HA -0.267 4.179 4.480 -0.058 0.000 0.256 493 M C 1.866 178.166 176.300 -0.000 0.000 1.071 493 M CA 1.792 57.092 55.300 -0.000 0.000 1.097 493 M CB -0.023 32.577 32.600 -0.000 0.000 1.315 493 M HN -0.032 nan 8.290 nan 0.000 0.406 494 E N -0.032 120.168 120.200 -0.000 0.000 2.077 494 E HA -0.197 4.118 4.350 -0.058 0.000 0.193 494 E C 1.935 178.535 176.600 -0.000 0.000 0.989 494 E CA 1.663 58.063 56.400 -0.000 0.000 0.800 494 E CB -0.298 29.402 29.700 -0.000 0.000 0.746 494 E HN 0.602 nan 8.360 nan 0.000 0.452 495 I N 1.276 121.846 120.570 -0.000 0.000 2.072 495 I HA -0.309 3.826 4.170 -0.058 0.000 0.235 495 I C 2.665 178.782 176.117 -0.000 0.000 1.058 495 I CA 1.273 62.572 61.300 -0.000 0.000 1.320 495 I CB -0.382 37.618 38.000 -0.000 0.000 1.047 495 I HN 0.038 nan 8.210 nan 0.000 0.397 496 K N 1.082 121.482 120.400 -0.000 0.000 2.097 496 K HA -0.321 3.964 4.320 -0.058 0.000 0.214 496 K C 2.292 178.892 176.600 -0.000 0.000 1.052 496 K CA 2.197 58.484 56.287 -0.000 0.000 0.932 496 K CB -0.222 32.278 32.500 -0.000 0.000 0.716 496 K HN 0.172 nan 8.250 nan 0.000 0.455 497 R N 0.766 121.266 120.500 -0.000 0.000 2.109 497 R HA -0.112 4.193 4.340 -0.058 0.000 0.227 497 R C 1.024 177.324 176.300 -0.000 0.000 1.132 497 R CA 1.343 57.443 56.100 -0.000 0.000 0.907 497 R CB -0.628 29.672 30.300 -0.000 0.000 0.825 497 R HN 0.140 nan 8.270 nan 0.000 0.432 498 L N 0.000 121.223 121.223 -0.000 0.000 2.949 498 L HA 0.000 4.305 4.340 -0.058 0.000 0.249 498 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 498 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 498 L HN 0.000 nan 8.230 nan 0.000 0.502