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_B DATA FIRST_RESID 395 DATA SEQUENCE MKKLLEELET KKTTIEEERN EITQRIGELK NKIGDLKTAI EELKKAKGKC DATA SEQUENCE PVCGRELTDE HREELLSKYH LDLNNSKNTL AKLIDRKSEL ERELRRIDME DATA SEQUENCE IK 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 395 M HA 0.000 nan 4.480 nan 0.000 0.227 395 M C 0.000 176.300 176.300 -0.000 0.000 1.140 395 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 395 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 396 K N 0.465 120.865 120.400 -0.000 0.000 2.243 396 K HA 0.035 4.359 4.320 0.007 0.000 0.201 396 K C 1.427 178.027 176.600 -0.000 0.000 1.051 396 K CA 1.050 57.337 56.287 -0.000 0.000 0.970 396 K CB 0.076 32.575 32.500 -0.000 0.000 0.755 396 K HN 0.215 nan 8.250 nan 0.000 0.465 397 K N 0.890 121.289 120.400 -0.000 0.000 2.137 397 K HA -0.034 4.290 4.320 0.007 0.000 0.202 397 K C 1.818 178.418 176.600 -0.000 0.000 1.052 397 K CA 0.435 56.721 56.287 -0.000 0.000 0.961 397 K CB -0.273 32.227 32.500 -0.000 0.000 0.741 397 K HN -0.041 nan 8.250 nan 0.000 0.452 398 L N 0.679 121.902 121.223 -0.000 0.000 2.046 398 L HA -0.087 4.257 4.340 0.007 0.000 0.208 398 L C 1.907 178.777 176.870 -0.000 0.000 1.077 398 L CA 1.394 56.234 54.840 -0.000 0.000 0.747 398 L CB -0.560 41.499 42.059 -0.000 0.000 0.896 398 L HN 0.144 nan 8.230 nan 0.000 0.432 399 L N -0.265 120.958 121.223 -0.000 0.000 2.017 399 L HA -0.218 4.126 4.340 0.007 0.000 0.208 399 L C 2.409 179.279 176.870 -0.000 0.000 1.073 399 L CA 1.867 56.707 54.840 -0.000 0.000 0.745 399 L CB -0.701 41.358 42.059 -0.000 0.000 0.894 399 L HN 0.406 nan 8.230 nan 0.000 0.432 400 E N -0.566 119.634 120.200 -0.000 0.000 2.038 400 E HA -0.269 4.085 4.350 0.007 0.000 0.195 400 E C 2.054 178.654 176.600 -0.000 0.000 1.000 400 E CA 1.666 58.066 56.400 -0.000 0.000 0.803 400 E CB -0.229 29.471 29.700 -0.000 0.000 0.750 400 E HN 0.599 nan 8.360 nan 0.000 0.448 401 E N 0.333 120.533 120.200 -0.000 0.000 2.097 401 E HA -0.227 4.128 4.350 0.007 0.000 0.196 401 E C 2.031 178.631 176.600 -0.000 0.000 1.000 401 E CA 0.821 57.221 56.400 -0.000 0.000 0.804 401 E CB -0.025 29.675 29.700 -0.000 0.000 0.740 401 E HN 0.088 nan 8.360 nan 0.000 0.454 402 L N 1.184 122.407 121.223 -0.000 0.000 2.056 402 L HA -0.163 4.181 4.340 0.007 0.000 0.207 402 L C 2.204 179.074 176.870 -0.000 0.000 1.078 402 L CA 1.611 56.451 54.840 -0.000 0.000 0.749 402 L CB -0.563 41.495 42.059 -0.000 0.000 0.901 402 L HN 0.034 nan 8.230 nan 0.000 0.433 403 E N -0.948 119.251 120.200 -0.000 0.000 2.106 403 E HA -0.125 4.229 4.350 0.007 0.000 0.192 403 E C 2.132 178.732 176.600 -0.000 0.000 0.984 403 E CA 1.484 57.884 56.400 -0.000 0.000 0.806 403 E CB -0.392 29.308 29.700 -0.000 0.000 0.750 403 E HN 0.415 nan 8.360 nan 0.000 0.458 404 T N 1.161 115.715 114.554 -0.000 0.000 2.867 404 T HA -0.102 4.252 4.350 0.007 0.000 0.268 404 T C 1.875 176.575 174.700 -0.000 0.000 1.057 404 T CA 1.277 63.377 62.100 -0.000 0.000 1.136 404 T CB 0.069 68.937 68.868 -0.000 0.000 0.874 404 T HN 0.112 nan 8.240 nan 0.000 0.466 405 K N 1.087 121.487 120.400 -0.000 0.000 2.116 405 K HA 0.006 4.330 4.320 0.007 0.000 0.203 405 K C 2.363 178.963 176.600 -0.000 0.000 1.052 405 K CA 0.889 57.176 56.287 -0.000 0.000 0.952 405 K CB -0.028 32.472 32.500 -0.000 0.000 0.729 405 K HN 0.121 nan 8.250 nan 0.000 0.446 406 K N 0.165 120.565 120.400 -0.000 0.000 2.032 406 K HA -0.141 4.183 4.320 0.007 0.000 0.209 406 K C 1.729 178.328 176.600 -0.001 0.000 1.048 406 K CA 2.051 58.338 56.287 -0.000 0.000 0.927 406 K CB -0.140 32.360 32.500 -0.000 0.000 0.712 406 K HN 0.126 nan 8.250 nan 0.000 0.441 407 T N 0.370 114.924 114.554 -0.001 0.000 2.788 407 T HA -0.095 4.259 4.350 0.007 0.000 0.268 407 T C 1.739 176.438 174.700 -0.001 0.000 1.044 407 T CA 1.853 63.952 62.100 -0.001 0.000 1.139 407 T CB -0.335 68.533 68.868 -0.001 0.000 0.867 407 T HN 0.371 nan 8.240 nan 0.000 0.454 408 T N 1.988 116.541 114.554 -0.001 0.000 2.867 408 T HA 0.090 4.444 4.350 0.007 0.000 0.268 408 T C 1.926 176.625 174.700 -0.001 0.000 1.057 408 T CA 0.711 62.811 62.100 -0.001 0.000 1.136 408 T CB -0.297 68.571 68.868 -0.000 0.000 0.874 408 T HN 0.358 nan 8.240 nan 0.000 0.466 409 I N 0.810 121.380 120.570 -0.001 0.000 2.353 409 I HA -0.093 4.081 4.170 0.007 0.000 0.248 409 I C 2.567 178.683 176.117 -0.001 0.000 1.119 409 I CA 1.195 62.494 61.300 -0.001 0.000 1.417 409 I CB -0.324 37.675 38.000 -0.001 0.000 1.078 409 I HN 0.290 nan 8.210 nan 0.000 0.421 410 E N 0.889 121.089 120.200 -0.001 0.000 2.077 410 E HA -0.234 4.120 4.350 0.007 0.000 0.193 410 E C 2.027 178.626 176.600 -0.001 0.000 0.989 410 E CA 1.176 57.575 56.400 -0.001 0.000 0.800 410 E CB -0.055 29.645 29.700 -0.001 0.000 0.746 410 E HN 0.507 nan 8.360 nan 0.000 0.452 411 E N 0.824 121.023 120.200 -0.001 0.000 2.085 411 E HA -0.216 4.138 4.350 0.007 0.000 0.194 411 E C 2.017 178.616 176.600 -0.001 0.000 0.994 411 E CA 1.030 57.429 56.400 -0.001 0.000 0.801 411 E CB -0.009 29.690 29.700 -0.001 0.000 0.743 411 E HN 0.269 nan 8.360 nan 0.000 0.453 412 E N 0.395 120.595 120.200 -0.001 0.000 2.047 412 E HA -0.162 4.192 4.350 0.007 0.000 0.191 412 E C 2.203 178.803 176.600 -0.001 0.000 0.987 412 E CA 0.474 56.873 56.400 -0.001 0.000 0.799 412 E CB 0.044 29.743 29.700 -0.001 0.000 0.752 412 E HN 0.012 nan 8.360 nan 0.000 0.449 413 R N 0.970 121.469 120.500 -0.001 0.000 2.105 413 R HA -0.151 4.194 4.340 0.007 0.000 0.239 413 R C 1.509 177.808 176.300 -0.002 0.000 1.135 413 R CA 1.315 57.414 56.100 -0.001 0.000 0.967 413 R CB -0.285 30.014 30.300 -0.001 0.000 0.861 413 R HN 0.184 nan 8.270 nan 0.000 0.442 414 N N 0.788 119.487 118.700 -0.002 0.000 2.270 414 N HA -0.107 4.637 4.740 0.007 0.000 0.181 414 N C 1.531 177.040 175.510 -0.002 0.000 1.016 414 N CA 1.074 54.123 53.050 -0.002 0.000 0.870 414 N CB -0.089 38.397 38.487 -0.002 0.000 0.979 414 N HN 0.433 nan 8.380 nan 0.000 0.431 415 E N 0.205 120.404 120.200 -0.002 0.000 2.072 415 E HA -0.038 4.316 4.350 0.007 0.000 0.190 415 E C 1.534 178.133 176.600 -0.003 0.000 0.982 415 E CA 0.507 56.906 56.400 -0.003 0.000 0.803 415 E CB 0.014 29.713 29.700 -0.002 0.000 0.755 415 E HN 0.157 nan 8.360 nan 0.000 0.453 416 I N 1.184 121.753 120.570 -0.002 0.000 2.226 416 I HA -0.234 3.940 4.170 0.007 0.000 0.245 416 I C 2.313 178.428 176.117 -0.003 0.000 1.100 416 I CA 1.479 62.778 61.300 -0.003 0.000 1.374 416 I CB -0.747 37.252 38.000 -0.002 0.000 1.057 416 I HN 0.039 nan 8.210 nan 0.000 0.413 417 T N 0.106 114.658 114.554 -0.003 0.000 2.720 417 T HA -0.238 4.116 4.350 0.007 0.000 0.268 417 T C 1.865 176.562 174.700 -0.004 0.000 1.037 417 T CA 1.489 63.587 62.100 -0.004 0.000 1.144 417 T CB -0.234 68.632 68.868 -0.003 0.000 0.864 417 T HN 0.454 nan 8.240 nan 0.000 0.444 418 Q N 0.331 120.128 119.800 -0.004 0.000 2.079 418 Q HA -0.002 4.342 4.340 0.007 0.000 0.200 418 Q C 2.658 178.654 176.000 -0.006 0.000 0.974 418 Q CA 0.982 56.782 55.803 -0.005 0.000 0.840 418 Q CB -0.139 28.596 28.738 -0.005 0.000 0.898 418 Q HN 0.444 nan 8.270 nan 0.000 0.430 419 R N 0.538 121.034 120.500 -0.005 0.000 2.080 419 R HA -0.125 4.219 4.340 0.007 0.000 0.236 419 R C 2.322 178.618 176.300 -0.007 0.000 1.137 419 R CA 1.400 57.496 56.100 -0.006 0.000 0.943 419 R CB -0.440 29.857 30.300 -0.005 0.000 0.846 419 R HN 0.268 nan 8.270 nan 0.000 0.431 420 I N 0.087 120.654 120.570 -0.006 0.000 2.194 420 I HA -0.255 3.919 4.170 0.007 0.000 0.246 420 I C 2.528 178.640 176.117 -0.008 0.000 1.093 420 I CA 1.613 62.909 61.300 -0.007 0.000 1.355 420 I CB -0.712 37.285 38.000 -0.005 0.000 1.046 420 I HN 0.371 nan 8.210 nan 0.000 0.413 421 G N 0.335 109.130 108.800 -0.008 0.000 2.421 421 G HA2 -0.209 3.755 3.960 0.007 0.000 0.216 421 G HA3 -0.209 3.755 3.960 0.007 0.000 0.216 421 G C 1.501 176.394 174.900 -0.012 0.000 1.171 421 G CA 0.593 45.687 45.100 -0.009 0.000 0.775 421 G HN 0.429 nan 8.290 nan 0.000 0.543 422 E N -0.031 120.161 120.200 -0.012 0.000 2.051 422 E HA -0.037 4.317 4.350 0.007 0.000 0.192 422 E C 2.445 179.034 176.600 -0.018 0.000 0.991 422 E CA 0.524 56.915 56.400 -0.015 0.000 0.799 422 E CB -0.249 29.443 29.700 -0.013 0.000 0.748 422 E HN 0.347 nan 8.360 nan 0.000 0.449 423 L N 1.322 122.535 121.223 -0.015 0.000 2.013 423 L HA -0.278 4.066 4.340 0.007 0.000 0.212 423 L C 2.284 179.143 176.870 -0.020 0.000 1.073 423 L CA 1.590 56.420 54.840 -0.017 0.000 0.753 423 L CB -0.102 41.950 42.059 -0.012 0.000 0.890 423 L HN 0.069 nan 8.230 nan 0.000 0.432 424 K N -0.473 119.917 120.400 -0.017 0.000 2.063 424 K HA -0.172 4.152 4.320 0.007 0.000 0.208 424 K C 1.824 178.410 176.600 -0.023 0.000 1.048 424 K CA 1.599 57.876 56.287 -0.017 0.000 0.928 424 K CB -0.241 32.251 32.500 -0.013 0.000 0.713 424 K HN 0.432 nan 8.250 nan 0.000 0.442 425 N N 1.030 119.716 118.700 -0.024 0.000 2.244 425 N HA -0.157 4.587 4.740 0.007 0.000 0.183 425 N C 1.653 177.139 175.510 -0.040 0.000 1.016 425 N CA 0.930 53.963 53.050 -0.029 0.000 0.866 425 N CB 0.029 38.501 38.487 -0.025 0.000 0.980 425 N HN 0.256 nan 8.380 nan 0.000 0.430 426 K N 1.228 121.604 120.400 -0.041 0.000 2.103 426 K HA 0.039 4.363 4.320 0.007 0.000 0.204 426 K C 1.988 178.550 176.600 -0.064 0.000 1.052 426 K CA 0.538 56.792 56.287 -0.055 0.000 0.945 426 K CB 0.027 32.498 32.500 -0.047 0.000 0.722 426 K HN 0.041 nan 8.250 nan 0.000 0.443 427 I N 0.741 121.283 120.570 -0.048 0.000 2.315 427 I HA -0.160 4.014 4.170 0.007 0.000 0.248 427 I C 2.359 178.445 176.117 -0.052 0.000 1.117 427 I CA 1.315 62.587 61.300 -0.046 0.000 1.404 427 I CB -0.382 37.602 38.000 -0.027 0.000 1.071 427 I HN 0.364 nan 8.210 nan 0.000 0.419 428 G N 0.060 108.833 108.800 -0.046 0.000 2.421 428 G HA2 -0.194 3.770 3.960 0.007 0.000 0.217 428 G HA3 -0.194 3.770 3.960 0.007 0.000 0.217 428 G C 1.255 176.117 174.900 -0.062 0.000 1.143 428 G CA 0.540 45.613 45.100 -0.045 0.000 0.784 428 G HN 0.255 nan 8.290 nan 0.000 0.541 429 D N 0.485 120.839 120.400 -0.078 0.000 2.144 429 D HA -0.026 4.618 4.640 0.007 0.000 0.200 429 D C 2.613 178.819 176.300 -0.157 0.000 0.978 429 D CA 0.389 54.326 54.000 -0.104 0.000 0.833 429 D CB -0.105 40.631 40.800 -0.105 0.000 0.961 429 D HN 0.273 nan 8.370 nan 0.000 0.470 430 L N 0.526 121.644 121.223 -0.174 0.000 2.093 430 L HA -0.122 4.223 4.340 0.007 0.000 0.208 430 L C 2.327 179.091 176.870 -0.176 0.000 1.085 430 L CA 1.072 55.766 54.840 -0.243 0.000 0.755 430 L CB -0.135 41.806 42.059 -0.196 0.000 0.904 430 L HN -0.060 nan 8.230 nan 0.000 0.435 431 K N -0.526 119.808 120.400 -0.110 0.000 2.097 431 K HA -0.139 4.185 4.320 0.007 0.000 0.205 431 K C 2.110 178.676 176.600 -0.058 0.000 1.050 431 K CA 1.867 58.111 56.287 -0.073 0.000 0.938 431 K CB -0.261 32.214 32.500 -0.042 0.000 0.718 431 K HN 0.467 nan 8.250 nan 0.000 0.442 432 T N -1.279 113.237 114.554 -0.063 0.000 2.942 432 T HA 0.062 4.416 4.350 0.007 0.000 0.265 432 T C 2.124 176.799 174.700 -0.042 0.000 1.062 432 T CA 0.754 62.828 62.100 -0.043 0.000 1.139 432 T CB -0.067 68.776 68.868 -0.042 0.000 0.883 432 T HN 0.122 nan 8.240 nan 0.000 0.468 433 A N 1.288 124.059 122.820 -0.081 0.000 1.929 433 A HA 0.234 4.558 4.320 0.007 0.000 0.216 433 A C 2.314 179.927 177.584 0.049 0.000 1.176 433 A CA 0.943 52.949 52.037 -0.052 0.000 0.628 433 A CB -0.738 18.124 19.000 -0.229 0.000 0.816 433 A HN 0.559 nan 8.150 nan 0.000 0.444 434 I N -0.523 120.056 120.570 0.015 0.000 2.353 434 I HA -0.213 3.961 4.170 0.007 0.000 0.248 434 I C 2.458 178.593 176.117 0.030 0.000 1.119 434 I CA 1.243 62.564 61.300 0.035 0.000 1.417 434 I CB -0.289 37.646 38.000 -0.109 0.000 1.078 434 I HN 0.401 nan 8.210 nan 0.000 0.421 435 E N 0.405 120.613 120.200 0.013 0.000 2.077 435 E HA -0.230 4.124 4.350 0.007 0.000 0.193 435 E C 2.089 178.704 176.600 0.025 0.000 0.989 435 E CA 0.995 57.407 56.400 0.020 0.000 0.800 435 E CB 0.018 29.724 29.700 0.009 0.000 0.746 435 E HN 0.361 nan 8.360 nan 0.000 0.452 436 E N 0.715 120.930 120.200 0.025 0.000 2.072 436 E HA -0.106 4.248 4.350 0.007 0.000 0.191 436 E C 2.175 178.797 176.600 0.037 0.000 0.985 436 E CA 0.411 56.828 56.400 0.028 0.000 0.801 436 E CB -0.169 29.547 29.700 0.027 0.000 0.750 436 E HN 0.277 nan 8.360 nan 0.000 0.452 437 L N 0.706 121.960 121.223 0.052 0.000 2.131 437 L HA -0.163 4.182 4.340 0.007 0.000 0.210 437 L C 2.118 179.007 176.870 0.032 0.000 1.092 437 L CA 1.105 55.973 54.840 0.046 0.000 0.759 437 L CB -0.080 42.015 42.059 0.060 0.000 0.903 437 L HN 0.061 nan 8.230 nan 0.000 0.435 438 K N -0.318 120.106 120.400 0.039 0.000 2.442 438 K HA -0.145 4.179 4.320 0.007 0.000 0.198 438 K C 1.699 178.316 176.600 0.028 0.000 1.042 438 K CA 0.764 57.074 56.287 0.038 0.000 0.958 438 K CB 0.134 32.663 32.500 0.048 0.000 0.766 438 K HN 0.326 nan 8.250 nan 0.000 0.474 439 K N 0.319 120.735 120.400 0.026 0.000 2.361 439 K HA 0.115 4.439 4.320 0.007 0.000 0.196 439 K C 0.515 177.127 176.600 0.019 0.000 1.039 439 K CA -0.119 56.181 56.287 0.021 0.000 1.001 439 K CB 0.471 32.983 32.500 0.020 0.000 0.795 439 K HN 0.025 nan 8.250 nan 0.000 0.495 440 A N 2.249 125.082 122.820 0.021 0.000 2.498 440 A HA 0.067 4.391 4.320 0.007 0.000 0.239 440 A C -0.216 177.378 177.584 0.018 0.000 1.068 440 A CA 0.480 52.529 52.037 0.020 0.000 0.766 440 A CB 0.131 19.145 19.000 0.023 0.000 1.003 440 A HN 0.199 nan 8.150 nan 0.000 0.497 441 K N 1.503 121.914 120.400 0.017 0.000 3.088 441 K HA 0.428 4.752 4.320 0.007 0.000 0.193 441 K C 0.537 177.145 176.600 0.014 0.000 1.176 441 K CA 0.291 56.586 56.287 0.014 0.000 0.907 441 K CB 0.685 33.192 32.500 0.012 0.000 1.139 441 K HN 1.484 nan 8.250 nan 0.000 0.597 442 G N 1.099 109.908 108.800 0.016 0.000 2.475 442 G HA2 -0.212 3.752 3.960 0.007 0.000 0.209 442 G HA3 -0.212 3.752 3.960 0.007 0.000 0.209 442 G C -0.190 174.720 174.900 0.017 0.000 1.127 442 G CA -0.336 44.773 45.100 0.014 0.000 0.681 442 G HN 0.213 nan 8.290 nan 0.000 0.517 443 K N 0.087 120.497 120.400 0.018 0.000 2.328 443 K HA 0.626 4.950 4.320 0.007 0.000 0.246 443 K C -0.202 176.414 176.600 0.026 0.000 0.955 443 K CA -0.491 55.808 56.287 0.020 0.000 0.817 443 K CB 1.786 34.295 32.500 0.015 0.000 1.208 443 K HN 0.515 nan 8.250 nan 0.000 0.432 444 C N 4.498 123.816 119.300 0.030 0.000 2.576 444 C HA 0.209 4.673 4.460 0.007 0.000 0.401 444 C C -0.663 174.343 174.990 0.027 0.000 1.314 444 C CA -1.549 57.490 59.018 0.035 0.000 1.855 444 C CB -0.246 27.519 27.740 0.043 0.000 2.537 444 C HN 0.565 nan 8.230 nan 0.000 0.578 445 P HA -0.086 nan 4.420 nan 0.000 0.225 445 P C 1.402 178.714 177.300 0.020 0.000 1.148 445 P CA 1.264 64.377 63.100 0.021 0.000 0.779 445 P CB 0.145 31.857 31.700 0.021 0.000 0.780 446 V N 0.826 120.754 119.914 0.024 0.000 2.341 446 V HA -0.126 3.998 4.120 0.007 0.000 0.240 446 V C 2.818 178.923 176.094 0.019 0.000 1.035 446 V CA 2.175 64.487 62.300 0.021 0.000 1.033 446 V CB -1.013 30.824 31.823 0.024 0.000 0.678 446 V HN 0.287 nan 8.190 nan 0.000 0.464 447 C N -0.307 119.006 119.300 0.022 0.000 2.906 447 C HA 0.623 5.087 4.460 0.007 0.000 0.274 447 C C 1.980 176.980 174.990 0.017 0.000 1.257 447 C CA -0.149 58.881 59.018 0.019 0.000 1.695 447 C CB -0.368 27.385 27.740 0.022 0.000 1.958 447 C HN 0.921 nan 8.230 nan 0.000 0.619 448 G N 1.152 109.963 108.800 0.018 0.000 2.184 448 G HA2 -0.251 3.713 3.960 0.007 0.000 0.264 448 G HA3 -0.251 3.713 3.960 0.007 0.000 0.264 448 G C 0.411 175.320 174.900 0.015 0.000 0.975 448 G CA 0.394 45.503 45.100 0.015 0.000 0.642 448 G HN 0.743 nan 8.290 nan 0.000 0.536 449 R N 0.633 121.144 120.500 0.019 0.000 2.822 449 R HA 0.329 4.674 4.340 0.007 0.000 0.277 449 R C 0.630 176.941 176.300 0.017 0.000 1.102 449 R CA -0.141 55.969 56.100 0.017 0.000 1.207 449 R CB 0.291 30.604 30.300 0.021 0.000 1.139 449 R HN 0.457 nan 8.270 nan 0.000 0.557 450 E N 1.552 121.758 120.200 0.009 0.000 2.324 450 E HA 0.014 4.368 4.350 0.007 0.000 0.271 450 E C -1.044 175.567 176.600 0.018 0.000 1.028 450 E CA -0.070 56.333 56.400 0.006 0.000 0.890 450 E CB 0.516 30.210 29.700 -0.009 0.000 1.004 450 E HN 0.102 nan 8.360 nan 0.000 0.431 451 L N 5.744 126.985 121.223 0.030 0.000 2.427 451 L HA 0.281 4.625 4.340 0.007 0.000 0.264 451 L C -0.486 176.413 176.870 0.048 0.000 0.989 451 L CA -0.182 54.694 54.840 0.060 0.000 0.865 451 L CB 1.167 43.263 42.059 0.061 0.000 1.209 451 L HN 0.565 nan 8.230 nan 0.000 0.430 452 T N 1.942 116.525 114.554 0.048 0.000 2.913 452 T HA 0.076 4.430 4.350 0.007 0.000 0.297 452 T C 1.027 175.758 174.700 0.052 0.000 1.029 452 T CA -0.129 61.992 62.100 0.035 0.000 1.104 452 T CB 0.741 69.617 68.868 0.013 0.000 0.964 452 T HN 0.551 nan 8.240 nan 0.000 0.532 453 D N 1.886 122.304 120.400 0.032 0.000 2.228 453 D HA -0.103 4.541 4.640 0.007 0.000 0.203 453 D C 1.832 178.150 176.300 0.030 0.000 0.988 453 D CA 1.193 55.209 54.000 0.026 0.000 0.864 453 D CB 0.072 40.881 40.800 0.016 0.000 0.928 453 D HN 0.765 nan 8.370 nan 0.000 0.469 454 E N -0.706 119.518 120.200 0.042 0.000 2.046 454 E HA -0.213 4.141 4.350 0.007 0.000 0.190 454 E C 1.852 178.500 176.600 0.080 0.000 0.982 454 E CA 0.757 57.185 56.400 0.047 0.000 0.800 454 E CB 0.023 29.748 29.700 0.043 0.000 0.756 454 E HN 0.259 nan 8.360 nan 0.000 0.449 455 H N 0.644 119.697 119.070 -0.029 0.000 2.423 455 H HA -0.007 4.551 4.556 0.003 0.000 0.297 455 H C 2.097 177.389 175.328 -0.061 0.000 1.075 455 H CA 1.760 57.782 56.048 -0.043 0.000 1.342 455 H CB 0.044 29.785 29.762 -0.035 0.000 1.395 455 H HN 0.042 nan 8.280 nan 0.000 0.530 456 R N 0.347 120.849 120.500 0.004 0.000 2.073 456 R HA -0.127 4.217 4.340 0.007 0.000 0.234 456 R C 1.777 178.020 176.300 -0.094 0.000 1.134 456 R CA 1.679 57.743 56.100 -0.061 0.000 0.952 456 R CB 0.122 30.416 30.300 -0.010 0.000 0.850 456 R HN 0.326 nan 8.270 nan 0.000 0.433 457 E N 0.666 120.835 120.200 -0.052 0.000 2.072 457 E HA -0.183 4.171 4.350 0.007 0.000 0.191 457 E C 1.893 178.445 176.600 -0.080 0.000 0.985 457 E CA 1.275 57.647 56.400 -0.045 0.000 0.801 457 E CB -0.113 29.576 29.700 -0.019 0.000 0.750 457 E HN 0.534 nan 8.360 nan 0.000 0.452 458 E N 0.459 120.595 120.200 -0.107 0.000 2.031 458 E HA -0.162 4.192 4.350 0.007 0.000 0.193 458 E C 2.097 178.554 176.600 -0.239 0.000 0.994 458 E CA 0.575 56.895 56.400 -0.135 0.000 0.800 458 E CB -0.116 29.515 29.700 -0.114 0.000 0.752 458 E HN 0.024 nan 8.360 nan 0.000 0.447 459 L N 0.870 121.858 121.223 -0.391 0.000 2.079 459 L HA -0.175 4.169 4.340 0.007 0.000 0.210 459 L C 2.152 178.646 176.870 -0.626 0.000 1.081 459 L CA 1.432 55.902 54.840 -0.615 0.000 0.752 459 L CB -0.430 41.226 42.059 -0.672 0.000 0.896 459 L HN 0.162 nan 8.230 nan 0.000 0.433 460 L N -1.950 119.087 121.223 -0.310 0.000 2.141 460 L HA -0.191 4.153 4.340 0.007 0.000 0.209 460 L C 2.423 179.321 176.870 0.048 0.000 1.094 460 L CA 0.955 55.734 54.840 -0.102 0.000 0.763 460 L CB -0.387 41.688 42.059 0.027 0.000 0.908 460 L HN 0.193 nan 8.230 nan 0.000 0.437 461 S N -0.448 115.244 115.700 -0.014 0.000 2.355 461 S HA -0.204 4.270 4.470 0.007 0.000 0.222 461 S C 1.936 176.559 174.600 0.039 0.000 1.031 461 S CA 1.237 59.459 58.200 0.036 0.000 0.993 461 S CB -0.118 63.076 63.200 -0.010 0.000 0.859 461 S HN 0.310 nan 8.310 nan 0.000 0.453 462 K N 0.590 120.963 120.400 -0.046 0.000 2.009 462 K HA -0.141 4.183 4.320 0.007 0.000 0.210 462 K C 1.897 178.585 176.600 0.147 0.000 1.049 462 K CA 1.592 57.885 56.287 0.011 0.000 0.929 462 K CB -0.399 32.069 32.500 -0.055 0.000 0.714 462 K HN 0.509 nan 8.250 nan 0.000 0.440 463 Y N -0.635 119.638 120.300 -0.045 0.000 2.207 463 Y HA -0.266 4.284 4.550 0.001 0.000 0.287 463 Y C 2.665 178.499 175.900 -0.111 0.000 1.156 463 Y CA 0.615 58.657 58.100 -0.096 0.000 1.182 463 Y CB -0.183 38.181 38.460 -0.159 0.000 0.979 463 Y HN 0.316 nan 8.280 nan 0.000 0.521 464 H N -0.478 118.678 119.070 0.144 0.000 2.389 464 H HA -0.140 4.422 4.556 0.010 0.000 0.299 464 H C 2.194 177.553 175.328 0.052 0.000 1.081 464 H CA 1.272 57.364 56.048 0.074 0.000 1.345 464 H CB -0.195 29.593 29.762 0.042 0.000 1.393 464 H HN 0.299 nan 8.280 nan 0.000 0.520 465 L N 1.104 122.428 121.223 0.167 0.000 2.056 465 L HA -0.132 4.212 4.340 0.007 0.000 0.207 465 L C 2.077 178.992 176.870 0.075 0.000 1.078 465 L CA 1.776 56.675 54.840 0.100 0.000 0.749 465 L CB -0.440 41.663 42.059 0.074 0.000 0.901 465 L HN 0.073 nan 8.230 nan 0.000 0.433 466 D N -1.190 119.257 120.400 0.077 0.000 2.183 466 D HA -0.172 4.472 4.640 0.007 0.000 0.203 466 D C 2.120 178.435 176.300 0.025 0.000 0.969 466 D CA 0.873 54.901 54.000 0.046 0.000 0.842 466 D CB 0.026 40.853 40.800 0.045 0.000 0.957 466 D HN 0.282 nan 8.370 nan 0.000 0.484 467 L N 0.830 122.071 121.223 0.030 0.000 2.005 467 L HA -0.076 4.268 4.340 0.007 0.000 0.207 467 L C 1.740 178.629 176.870 0.031 0.000 1.072 467 L CA 1.690 56.538 54.840 0.013 0.000 0.744 467 L CB -0.964 41.099 42.059 0.007 0.000 0.895 467 L HN -0.028 nan 8.230 nan 0.000 0.433 468 N N 0.226 118.959 118.700 0.056 0.000 2.120 468 N HA -0.187 4.557 4.740 0.007 0.000 0.188 468 N C 1.592 177.119 175.510 0.029 0.000 1.024 468 N CA 1.478 54.555 53.050 0.046 0.000 0.852 468 N CB -0.518 38.002 38.487 0.054 0.000 1.003 468 N HN 0.491 nan 8.380 nan 0.000 0.424 469 N N 1.023 119.739 118.700 0.028 0.000 2.084 469 N HA -0.052 4.692 4.740 0.007 0.000 0.190 469 N C 1.743 177.260 175.510 0.011 0.000 1.030 469 N CA 0.849 53.910 53.050 0.019 0.000 0.849 469 N CB -0.457 38.042 38.487 0.019 0.000 1.012 469 N HN 0.102 nan 8.380 nan 0.000 0.423 470 S N 1.179 116.884 115.700 0.008 0.000 2.402 470 S HA -0.082 4.392 4.470 0.007 0.000 0.233 470 S C 1.732 176.333 174.600 0.000 0.000 1.030 470 S CA 1.086 59.286 58.200 -0.001 0.000 1.003 470 S CB -0.023 63.171 63.200 -0.010 0.000 0.813 470 S HN 0.395 nan 8.310 nan 0.000 0.477 471 K N 1.053 121.457 120.400 0.005 0.000 2.228 471 K HA -0.001 4.323 4.320 0.007 0.000 0.202 471 K C 1.956 178.560 176.600 0.006 0.000 1.051 471 K CA 1.047 57.338 56.287 0.006 0.000 0.960 471 K CB -0.268 32.239 32.500 0.012 0.000 0.743 471 K HN 0.314 nan 8.250 nan 0.000 0.458 472 N N 1.042 119.747 118.700 0.008 0.000 2.080 472 N HA -0.133 4.611 4.740 0.007 0.000 0.189 472 N C 1.572 177.085 175.510 0.005 0.000 1.036 472 N CA 2.121 55.176 53.050 0.007 0.000 0.846 472 N CB -0.189 38.303 38.487 0.009 0.000 1.015 472 N HN -0.061 nan 8.380 nan 0.000 0.423 473 T N 0.595 115.152 114.554 0.004 0.000 2.788 473 T HA -0.094 4.260 4.350 0.007 0.000 0.268 473 T C 1.734 176.434 174.700 0.000 0.000 1.044 473 T CA 1.019 63.120 62.100 0.002 0.000 1.139 473 T CB -0.399 68.469 68.868 0.001 0.000 0.867 473 T HN 0.197 nan 8.240 nan 0.000 0.454 474 L N 1.450 122.673 121.223 -0.000 0.000 2.046 474 L HA 0.101 4.445 4.340 0.007 0.000 0.208 474 L C 2.566 179.436 176.870 -0.000 0.000 1.077 474 L CA 1.751 56.590 54.840 -0.001 0.000 0.747 474 L CB -0.972 41.086 42.059 -0.002 0.000 0.896 474 L HN 0.217 nan 8.230 nan 0.000 0.432 475 A N -0.798 122.023 122.820 0.001 0.000 1.930 475 A HA -0.190 4.135 4.320 0.007 0.000 0.217 475 A C 2.327 179.911 177.584 0.001 0.000 1.175 475 A CA 1.731 53.769 52.037 0.002 0.000 0.627 475 A CB -0.430 18.572 19.000 0.003 0.000 0.815 475 A HN 0.487 nan 8.150 nan 0.000 0.443 476 K N -0.286 120.114 120.400 0.001 0.000 2.001 476 K HA -0.027 4.297 4.320 0.007 0.000 0.208 476 K C 1.885 178.485 176.600 0.000 0.000 1.048 476 K CA 1.411 57.699 56.287 0.001 0.000 0.932 476 K CB -0.445 32.056 32.500 0.001 0.000 0.715 476 K HN 0.452 nan 8.250 nan 0.000 0.437 477 L N 0.963 122.186 121.223 -0.000 0.000 2.079 477 L HA -0.217 4.127 4.340 0.007 0.000 0.210 477 L C 2.429 179.298 176.870 -0.001 0.000 1.081 477 L CA 1.197 56.036 54.840 -0.001 0.000 0.752 477 L CB -0.493 41.565 42.059 -0.002 0.000 0.896 477 L HN 0.214 nan 8.230 nan 0.000 0.433 478 I N -0.132 120.438 120.570 -0.001 0.000 2.315 478 I HA -0.279 3.895 4.170 0.007 0.000 0.248 478 I C 1.908 178.025 176.117 -0.001 0.000 1.117 478 I CA 1.346 62.645 61.300 -0.001 0.000 1.404 478 I CB -0.269 37.731 38.000 -0.001 0.000 1.071 478 I HN 0.260 nan 8.210 nan 0.000 0.419 479 D N 0.120 120.520 120.400 -0.000 0.000 2.149 479 D HA -0.174 4.470 4.640 0.007 0.000 0.201 479 D C 2.167 178.467 176.300 -0.000 0.000 0.972 479 D CA 0.772 54.772 54.000 0.000 0.000 0.835 479 D CB -0.081 40.719 40.800 0.000 0.000 0.966 479 D HN 0.052 nan 8.370 nan 0.000 0.476 480 R N 1.554 122.054 120.500 -0.000 0.000 2.073 480 R HA -0.096 4.249 4.340 0.007 0.000 0.234 480 R C 1.864 178.164 176.300 -0.000 0.000 1.134 480 R CA 1.698 57.798 56.100 -0.000 0.000 0.952 480 R CB -0.354 29.945 30.300 -0.000 0.000 0.850 480 R HN 0.094 nan 8.270 nan 0.000 0.433 481 K N -0.495 119.905 120.400 -0.001 0.000 2.063 481 K HA -0.131 4.193 4.320 0.007 0.000 0.208 481 K C 2.116 178.715 176.600 -0.001 0.000 1.048 481 K CA 1.863 58.149 56.287 -0.001 0.000 0.928 481 K CB -0.452 32.047 32.500 -0.001 0.000 0.713 481 K HN 0.218 nan 8.250 nan 0.000 0.442 482 S N 0.396 116.096 115.700 -0.001 0.000 2.399 482 S HA -0.188 4.286 4.470 0.007 0.000 0.231 482 S C 1.905 176.505 174.600 -0.000 0.000 1.022 482 S CA 1.627 59.827 58.200 -0.001 0.000 0.983 482 S CB -0.235 62.965 63.200 -0.000 0.000 0.803 482 S HN 0.543 nan 8.310 nan 0.000 0.480 483 E N 0.220 120.420 120.200 -0.000 0.000 2.072 483 E HA -0.036 4.318 4.350 0.007 0.000 0.190 483 E C 2.076 178.676 176.600 -0.000 0.000 0.982 483 E CA 0.838 57.237 56.400 -0.000 0.000 0.803 483 E CB -0.194 29.506 29.700 -0.000 0.000 0.755 483 E HN 0.533 nan 8.360 nan 0.000 0.453 484 L N 0.753 121.976 121.223 -0.000 0.000 2.083 484 L HA -0.168 4.177 4.340 0.007 0.000 0.209 484 L C 2.325 179.195 176.870 -0.001 0.000 1.083 484 L CA 1.313 56.153 54.840 -0.001 0.000 0.752 484 L CB -0.296 41.762 42.059 -0.001 0.000 0.899 484 L HN 0.193 nan 8.230 nan 0.000 0.433 485 E N -0.451 119.749 120.200 -0.001 0.000 2.208 485 E HA -0.197 4.157 4.350 0.007 0.000 0.193 485 E C 2.234 178.834 176.600 -0.001 0.000 0.988 485 E CA 0.491 56.891 56.400 -0.001 0.000 0.828 485 E CB 0.108 29.808 29.700 -0.001 0.000 0.763 485 E HN 0.292 nan 8.360 nan 0.000 0.478 486 R N 1.015 121.514 120.500 -0.000 0.000 2.073 486 R HA -0.119 4.225 4.340 0.007 0.000 0.229 486 R C 2.222 178.522 176.300 -0.000 0.000 1.120 486 R CA 1.399 57.498 56.100 -0.000 0.000 0.967 486 R CB 0.080 30.380 30.300 -0.000 0.000 0.862 486 R HN 0.089 nan 8.270 nan 0.000 0.436 487 E N 0.238 120.438 120.200 -0.000 0.000 2.106 487 E HA -0.181 4.174 4.350 0.007 0.000 0.192 487 E C 1.875 178.475 176.600 -0.000 0.000 0.984 487 E CA 0.846 57.246 56.400 -0.000 0.000 0.806 487 E CB -0.002 29.698 29.700 -0.000 0.000 0.750 487 E HN 0.357 nan 8.360 nan 0.000 0.458 488 L N 0.642 121.864 121.223 -0.000 0.000 2.046 488 L HA -0.159 4.186 4.340 0.007 0.000 0.208 488 L C 2.980 179.850 176.870 -0.000 0.000 1.077 488 L CA 1.329 56.169 54.840 -0.000 0.000 0.747 488 L CB -0.366 41.693 42.059 -0.001 0.000 0.896 488 L HN 0.178 nan 8.230 nan 0.000 0.432 489 R N 0.121 120.620 120.500 -0.000 0.000 2.096 489 R HA -0.193 4.151 4.340 0.007 0.000 0.235 489 R C 2.399 178.699 176.300 -0.000 0.000 1.127 489 R CA 1.359 57.459 56.100 -0.000 0.000 0.968 489 R CB -0.116 30.184 30.300 -0.000 0.000 0.861 489 R HN 0.237 nan 8.270 nan 0.000 0.440 490 R N 0.239 120.739 120.500 -0.000 0.000 2.115 490 R HA -0.033 4.311 4.340 0.007 0.000 0.226 490 R C 2.055 178.355 176.300 -0.000 0.000 1.100 490 R CA 0.951 57.051 56.100 -0.000 0.000 0.980 490 R CB 0.037 30.337 30.300 -0.000 0.000 0.875 490 R HN 0.231 nan 8.270 nan 0.000 0.445 491 I N 1.041 121.611 120.570 -0.000 0.000 2.353 491 I HA -0.202 3.972 4.170 0.007 0.000 0.248 491 I C 1.446 177.562 176.117 -0.000 0.000 1.119 491 I CA 1.185 62.484 61.300 -0.000 0.000 1.417 491 I CB -1.018 36.981 38.000 -0.000 0.000 1.078 491 I HN 0.135 nan 8.210 nan 0.000 0.421 492 D N 1.080 121.480 120.400 -0.000 0.000 2.104 492 D HA -0.172 4.472 4.640 0.007 0.000 0.194 492 D C 2.395 178.695 176.300 -0.000 0.000 0.994 492 D CA 1.274 55.274 54.000 -0.000 0.000 0.830 492 D CB -0.142 40.658 40.800 -0.000 0.000 0.959 492 D HN 0.290 nan 8.370 nan 0.000 0.452 493 M N 0.611 120.211 119.600 -0.000 0.000 2.115 493 M HA -0.183 4.302 4.480 0.007 0.000 0.258 493 M C 2.139 178.439 176.300 -0.000 0.000 1.071 493 M CA 1.517 56.817 55.300 -0.000 0.000 1.100 493 M CB -0.669 31.931 32.600 -0.000 0.000 1.292 493 M HN -0.022 nan 8.290 nan 0.000 0.415 494 E N 0.481 120.680 120.200 -0.000 0.000 2.233 494 E HA -0.215 4.140 4.350 0.007 0.000 0.199 494 E C 1.826 178.425 176.600 -0.000 0.000 1.004 494 E CA 1.216 57.616 56.400 -0.000 0.000 0.819 494 E CB -0.374 29.326 29.700 -0.000 0.000 0.738 494 E HN 0.578 nan 8.360 nan 0.000 0.478 495 I N 0.682 121.252 120.570 -0.000 0.000 2.500 495 I HA -0.119 4.055 4.170 0.007 0.000 0.252 495 I C 1.200 177.317 176.117 -0.000 0.000 1.142 495 I CA 0.377 61.677 61.300 -0.000 0.000 1.451 495 I CB -0.055 37.945 38.000 -0.000 0.000 1.093 495 I HN -0.014 nan 8.210 nan 0.000 0.430 496 K N 0.000 120.400 120.400 -0.000 0.000 2.780 496 K HA 0.000 4.324 4.320 0.007 0.000 0.191 496 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 496 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543