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 2p28_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEcTKFKVSS CREcIESGPG cTWcQKLNFT GPGDPDSIRc DTRPQLLMRG DATA SEQUENCE cAADDIMDPT SLAETQEDXX XXQKQLSPQK VTLYLRPGQA AAFNVTFRRA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 E N 0.408 120.606 120.200 -0.004 0.000 2.879 2 E HA 0.301 4.654 4.350 0.004 0.000 0.345 2 E C -2.300 174.291 176.600 -0.014 0.000 0.955 2 E CA -0.162 56.233 56.400 -0.008 0.000 0.801 2 E CB 1.557 31.256 29.700 -0.003 0.000 1.324 2 E HN 0.342 nan 8.360 nan 0.000 0.417 3 c N 3.988 122.572 118.600 -0.027 0.000 2.607 3 c HA 0.644 5.216 4.570 0.004 0.000 0.350 3 c C -0.892 173.146 174.090 -0.086 0.000 1.101 3 c CA 0.023 56.327 56.329 -0.041 0.000 1.282 3 c CB 0.907 43.403 42.510 -0.023 0.000 1.825 3 c HN 0.681 nan 8.230 nan 0.000 0.460 4 T N 5.436 119.905 114.554 -0.141 0.000 2.779 4 T HA 0.587 4.939 4.350 0.004 0.000 0.280 4 T C -0.940 173.531 174.700 -0.383 0.000 0.987 4 T CA -0.528 61.389 62.100 -0.305 0.000 0.966 4 T CB 1.285 69.919 68.868 -0.390 0.000 0.933 4 T HN 0.716 nan 8.240 nan 0.000 0.442 5 K N 2.606 122.770 120.400 -0.394 0.000 2.575 5 K HA 0.513 4.836 4.320 0.004 0.000 0.236 5 K C -0.425 176.032 176.600 -0.238 0.000 0.976 5 K CA -0.679 55.463 56.287 -0.241 0.000 0.985 5 K CB 0.336 32.806 32.500 -0.050 0.000 1.198 5 K HN 0.355 nan 8.250 nan 0.000 0.464 6 F N 1.342 121.319 119.950 0.045 0.000 2.044 6 F HA 0.091 4.621 4.527 0.005 0.000 0.287 6 F C 1.037 176.863 175.800 0.044 0.000 1.155 6 F CA 0.471 58.494 58.000 0.038 0.000 1.152 6 F CB 0.187 39.204 39.000 0.029 0.000 1.013 6 F HN 0.131 nan 8.300 nan 0.000 0.478 7 K N 0.900 121.462 120.400 0.271 0.000 3.109 7 K HA 0.314 4.637 4.320 0.004 0.000 0.214 7 K C -1.076 175.599 176.600 0.125 0.000 1.196 7 K CA -0.113 56.270 56.287 0.161 0.000 1.115 7 K CB 0.866 33.442 32.500 0.128 0.000 1.103 7 K HN 0.002 nan 8.250 nan 0.000 0.467 8 V N 1.291 121.281 119.914 0.127 0.000 2.427 8 V HA 0.015 4.138 4.120 0.004 0.000 0.268 8 V C 1.020 177.204 176.094 0.151 0.000 1.046 8 V CA 0.265 62.639 62.300 0.124 0.000 0.970 8 V CB 1.182 33.098 31.823 0.155 0.000 1.001 8 V HN 0.385 nan 8.190 nan 0.000 0.476 9 S N 2.617 118.375 115.700 0.096 0.000 2.632 9 S HA 0.221 4.694 4.470 0.004 0.000 0.237 9 S C 0.604 175.226 174.600 0.036 0.000 1.037 9 S CA 0.340 58.605 58.200 0.107 0.000 1.009 9 S CB 0.257 63.497 63.200 0.067 0.000 0.974 9 S HN 0.936 nan 8.310 nan 0.000 0.544 10 S N -1.149 114.453 115.700 -0.162 0.000 2.661 10 S HA 0.394 4.867 4.470 0.004 0.000 0.285 10 S C 0.910 174.883 174.600 -1.045 0.000 1.138 10 S CA -0.233 57.687 58.200 -0.468 0.000 0.855 10 S CB 0.700 63.734 63.200 -0.277 0.000 1.136 10 S HN 0.160 nan 8.310 nan 0.000 0.484 11 C N 0.900 119.353 119.300 -1.411 0.000 2.429 11 C HA 0.019 4.482 4.460 0.004 0.000 0.277 11 C C 2.824 177.432 174.990 -0.637 0.000 1.262 11 C CA 1.567 59.649 59.018 -1.560 0.000 1.733 11 C CB -1.492 25.499 27.740 -1.248 0.000 2.010 11 C HN 1.029 nan 8.230 nan 0.000 0.483 12 R N 0.482 120.732 120.500 -0.417 0.000 2.073 12 R HA -0.133 4.210 4.340 0.004 0.000 0.234 12 R C 2.217 178.421 176.300 -0.160 0.000 1.134 12 R CA 2.015 57.983 56.100 -0.219 0.000 0.952 12 R CB -0.450 29.756 30.300 -0.156 0.000 0.850 12 R HN 0.665 nan 8.270 nan 0.000 0.433 13 E N -0.149 119.949 120.200 -0.169 0.000 2.118 13 E HA -0.256 4.097 4.350 0.004 0.000 0.195 13 E C 2.155 178.727 176.600 -0.046 0.000 0.992 13 E CA 1.278 57.628 56.400 -0.082 0.000 0.804 13 E CB -0.272 29.393 29.700 -0.059 0.000 0.741 13 E HN 0.419 nan 8.360 nan 0.000 0.458 14 c N 0.876 119.428 118.600 -0.080 0.000 2.436 14 c HA -0.126 4.447 4.570 0.004 0.000 0.277 14 c C 2.444 176.547 174.090 0.021 0.000 1.241 14 c CA 0.424 56.773 56.329 0.034 0.000 1.721 14 c CB -0.789 41.824 42.510 0.172 0.000 2.043 14 c HN 0.347 nan 8.230 nan 0.000 0.472 15 I N 1.032 121.589 120.570 -0.022 0.000 2.361 15 I HA -0.116 4.057 4.170 0.004 0.000 0.251 15 I C 2.434 178.552 176.117 0.001 0.000 1.133 15 I CA 1.556 62.853 61.300 -0.005 0.000 1.413 15 I CB -1.664 36.320 38.000 -0.028 0.000 1.073 15 I HN 0.546 nan 8.210 nan 0.000 0.424 16 E N 0.388 120.583 120.200 -0.007 0.000 2.274 16 E HA -0.110 4.243 4.350 0.004 0.000 0.194 16 E C 2.253 178.868 176.600 0.024 0.000 0.996 16 E CA 0.941 57.345 56.400 0.007 0.000 0.840 16 E CB 0.059 29.760 29.700 0.001 0.000 0.772 16 E HN 0.360 nan 8.360 nan 0.000 0.491 17 S N -0.205 115.512 115.700 0.028 0.000 2.382 17 S HA -0.001 4.472 4.470 0.004 0.000 0.228 17 S C 0.801 175.420 174.600 0.031 0.000 1.027 17 S CA 0.895 59.118 58.200 0.038 0.000 0.991 17 S CB 0.219 63.429 63.200 0.018 0.000 0.823 17 S HN 0.411 nan 8.310 nan 0.000 0.469 18 G N -0.169 108.645 108.800 0.022 0.000 2.377 18 G HA2 0.365 4.327 3.960 0.004 0.000 0.297 18 G HA3 0.365 4.327 3.960 0.004 0.000 0.297 18 G C -2.926 171.985 174.900 0.018 0.000 1.547 18 G CA -0.740 44.373 45.100 0.020 0.000 0.833 18 G HN -0.153 nan 8.290 nan 0.000 0.583 19 P HA 0.015 nan 4.420 nan 0.000 0.222 19 P C 1.652 178.961 177.300 0.015 0.000 1.147 19 P CA 1.503 64.614 63.100 0.018 0.000 0.790 19 P CB 0.172 31.884 31.700 0.019 0.000 0.780 20 G N -1.182 107.625 108.800 0.011 0.000 2.920 20 G HA2 -0.023 3.940 3.960 0.004 0.000 0.208 20 G HA3 -0.023 3.940 3.960 0.004 0.000 0.208 20 G C 0.291 175.197 174.900 0.009 0.000 1.159 20 G CA -0.083 45.021 45.100 0.008 0.000 0.784 20 G HN 0.271 nan 8.290 nan 0.000 0.535 21 c N 1.499 120.108 118.600 0.016 0.000 2.527 21 c HA 0.689 5.261 4.570 0.004 0.000 0.396 21 c C 0.878 174.996 174.090 0.046 0.000 1.289 21 c CA -0.319 56.027 56.329 0.029 0.000 2.047 21 c CB 0.326 42.859 42.510 0.038 0.000 2.568 21 c HN 0.488 nan 8.230 nan 0.000 0.573 22 T N 0.499 115.087 114.554 0.056 0.000 2.865 22 T HA 0.666 5.019 4.350 0.004 0.000 0.294 22 T C -1.308 173.474 174.700 0.137 0.000 1.119 22 T CA -0.599 61.547 62.100 0.077 0.000 1.007 22 T CB 1.707 70.590 68.868 0.024 0.000 1.225 22 T HN 0.850 nan 8.240 nan 0.000 0.515 23 W N 1.627 122.873 121.300 -0.090 0.000 2.715 23 W HA 0.536 5.198 4.660 0.004 0.000 0.331 23 W C -1.210 175.210 176.519 -0.164 0.000 1.031 23 W CA -1.531 55.747 57.345 -0.111 0.000 1.237 23 W CB 1.694 31.111 29.460 -0.072 0.000 1.378 23 W HN 0.983 nan 8.180 nan 0.000 0.454 24 c N 7.267 125.416 118.600 -0.752 0.000 2.464 24 c HA 0.091 4.663 4.570 0.004 0.000 0.370 24 c C 1.524 175.229 174.090 -0.642 0.000 1.267 24 c CA 0.209 56.097 56.329 -0.736 0.000 1.781 24 c CB -0.313 41.440 42.510 -1.262 0.000 2.431 24 c HN 0.759 nan 8.230 nan 0.000 0.556 25 Q N 3.257 122.943 119.800 -0.190 0.000 2.360 25 Q HA 0.112 4.455 4.340 0.004 0.000 0.202 25 Q C 0.431 176.432 176.000 0.001 0.000 0.915 25 Q CA 0.145 55.971 55.803 0.039 0.000 0.943 25 Q CB 0.152 28.988 28.738 0.163 0.000 1.064 25 Q HN 0.668 nan 8.270 nan 0.000 0.511 26 K N 1.281 121.642 120.400 -0.065 0.000 2.383 26 K HA 0.108 4.430 4.320 0.004 0.000 0.286 26 K C 0.612 177.242 176.600 0.051 0.000 1.051 26 K CA -0.112 56.178 56.287 0.004 0.000 0.974 26 K CB 0.553 33.060 32.500 0.012 0.000 0.968 26 K HN 0.231 nan 8.250 nan 0.000 0.475 27 L N 3.513 124.770 121.223 0.056 0.000 2.043 27 L HA -0.305 4.037 4.340 0.004 0.000 0.212 27 L C 1.204 178.115 176.870 0.068 0.000 1.075 27 L CA 1.458 56.336 54.840 0.062 0.000 0.752 27 L CB -0.359 41.729 42.059 0.048 0.000 0.891 27 L HN 0.761 nan 8.230 nan 0.000 0.432 28 N N -0.427 118.312 118.700 0.066 0.000 2.258 28 N HA -0.254 4.488 4.740 0.004 0.000 0.187 28 N C 1.537 177.085 175.510 0.063 0.000 1.012 28 N CA 1.110 54.191 53.050 0.053 0.000 0.870 28 N CB -0.500 38.016 38.487 0.047 0.000 0.977 28 N HN 0.229 nan 8.380 nan 0.000 0.434 29 F N 0.690 120.605 119.950 -0.058 0.000 2.202 29 F HA -0.063 4.467 4.527 0.005 0.000 0.301 29 F C 1.070 176.822 175.800 -0.079 0.000 1.082 29 F CA 0.895 58.847 58.000 -0.080 0.000 1.313 29 F CB -0.156 38.770 39.000 -0.123 0.000 1.024 29 F HN -0.125 nan 8.300 nan 0.000 0.495 30 T N -0.396 114.129 114.554 -0.048 0.000 2.912 30 T HA 0.642 4.995 4.350 0.004 0.000 0.288 30 T C -0.067 174.581 174.700 -0.086 0.000 1.030 30 T CA -0.208 61.823 62.100 -0.115 0.000 1.020 30 T CB 1.125 69.992 68.868 -0.002 0.000 1.056 30 T HN 0.242 nan 8.240 nan 0.000 0.480 31 G N 2.622 111.363 108.800 -0.097 0.000 2.597 31 G HA2 0.556 4.518 3.960 0.004 0.000 0.317 31 G HA3 0.556 4.518 3.960 0.004 0.000 0.317 31 G C -1.723 173.154 174.900 -0.038 0.000 1.230 31 G CA -1.462 43.600 45.100 -0.064 0.000 0.996 31 G HN 0.519 nan 8.290 nan 0.000 0.490 32 P HA -0.110 nan 4.420 nan 0.000 0.216 32 P C 1.958 179.252 177.300 -0.011 0.000 1.157 32 P CA 1.915 65.007 63.100 -0.013 0.000 0.880 32 P CB 0.124 31.817 31.700 -0.012 0.000 0.791 33 G N -1.157 107.631 108.800 -0.020 0.000 2.511 33 G HA2 -0.083 3.879 3.960 0.004 0.000 0.217 33 G HA3 -0.083 3.879 3.960 0.004 0.000 0.217 33 G C 0.417 175.308 174.900 -0.015 0.000 1.133 33 G CA 0.102 45.192 45.100 -0.016 0.000 0.792 33 G HN 0.231 nan 8.290 nan 0.000 0.539 34 D N 1.685 122.069 120.400 -0.027 0.000 2.382 34 D HA 0.217 4.859 4.640 0.004 0.000 0.245 34 D C -1.893 174.407 176.300 0.000 0.000 1.120 34 D CA -0.634 53.351 54.000 -0.026 0.000 0.890 34 D CB 1.497 42.262 40.800 -0.059 0.000 1.201 34 D HN 0.136 nan 8.370 nan 0.000 0.433 35 P HA 0.122 nan 4.420 nan 0.000 0.276 35 P C 0.195 177.525 177.300 0.050 0.000 1.244 35 P CA -0.393 62.728 63.100 0.037 0.000 0.801 35 P CB 1.144 32.868 31.700 0.041 0.000 1.006 36 D N -0.018 120.433 120.400 0.085 0.000 2.218 36 D HA -0.124 4.518 4.640 0.004 0.000 0.204 36 D C 1.828 178.197 176.300 0.115 0.000 0.976 36 D CA 1.515 55.591 54.000 0.126 0.000 0.853 36 D CB -0.354 40.577 40.800 0.218 0.000 0.939 36 D HN 0.450 nan 8.370 nan 0.000 0.481 37 S N 0.644 116.415 115.700 0.118 0.000 2.500 37 S HA -0.138 4.335 4.470 0.004 0.000 0.239 37 S C 2.156 176.781 174.600 0.043 0.000 0.989 37 S CA 0.413 58.682 58.200 0.115 0.000 0.951 37 S CB -0.859 62.398 63.200 0.094 0.000 0.759 37 S HN 0.541 nan 8.310 nan 0.000 0.523 38 I N -0.894 119.689 120.570 0.023 0.000 2.676 38 I HA 0.035 4.208 4.170 0.004 0.000 0.259 38 I C 2.315 178.470 176.117 0.063 0.000 1.194 38 I CA 0.666 61.994 61.300 0.046 0.000 1.473 38 I CB -0.321 37.705 38.000 0.043 0.000 1.096 38 I HN 0.080 nan 8.210 nan 0.000 0.443 39 R N 0.322 120.720 120.500 -0.169 0.000 2.235 39 R HA 0.053 4.396 4.340 0.004 0.000 0.213 39 R C 0.597 176.554 176.300 -0.571 0.000 1.059 39 R CA 0.524 56.238 56.100 -0.645 0.000 0.997 39 R CB -0.334 29.094 30.300 -1.455 0.000 0.884 39 R HN 0.413 nan 8.270 nan 0.000 0.462 40 c N 1.891 120.380 118.600 -0.186 0.000 2.203 40 c HA 0.353 4.926 4.570 0.004 0.000 0.325 40 c C -0.721 173.376 174.090 0.011 0.000 1.156 40 c CA -0.516 55.851 56.329 0.063 0.000 1.597 40 c CB -0.818 41.849 42.510 0.262 0.000 2.148 40 c HN 0.314 nan 8.230 nan 0.000 0.472 41 D N 1.815 122.207 120.400 -0.013 0.000 2.665 41 D HA 0.343 4.986 4.640 0.004 0.000 0.287 41 D C -0.426 175.866 176.300 -0.013 0.000 1.266 41 D CA 0.082 54.074 54.000 -0.014 0.000 0.830 41 D CB 2.115 42.907 40.800 -0.014 0.000 1.356 41 D HN 0.527 nan 8.370 nan 0.000 0.437 42 T N -1.251 113.296 114.554 -0.011 0.000 2.855 42 T HA 0.084 4.437 4.350 0.004 0.000 0.322 42 T C 1.338 176.028 174.700 -0.016 0.000 1.088 42 T CA -0.021 62.074 62.100 -0.009 0.000 1.104 42 T CB 1.009 69.873 68.868 -0.007 0.000 0.996 42 T HN 0.556 nan 8.240 nan 0.000 0.549 43 R N 1.456 121.948 120.500 -0.014 0.000 2.083 43 R HA -0.064 4.278 4.340 0.004 0.000 0.237 43 R C -0.814 175.476 176.300 -0.017 0.000 1.137 43 R CA 1.548 57.636 56.100 -0.020 0.000 0.951 43 R CB -1.503 28.790 30.300 -0.012 0.000 0.851 43 R HN 0.552 nan 8.270 nan 0.000 0.434 44 P HA -0.118 nan 4.420 nan 0.000 0.217 44 P C 0.932 178.234 177.300 0.003 0.000 1.150 44 P CA 1.079 64.177 63.100 -0.003 0.000 0.832 44 P CB -0.068 31.631 31.700 -0.001 0.000 0.787 45 Q N -0.384 119.418 119.800 0.003 0.000 2.020 45 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 45 Q C 2.279 178.298 176.000 0.033 0.000 0.982 45 Q CA 1.338 57.150 55.803 0.015 0.000 0.838 45 Q CB -0.955 27.790 28.738 0.011 0.000 0.899 45 Q HN 0.328 nan 8.270 nan 0.000 0.423 46 L N 0.298 121.525 121.223 0.008 0.000 2.131 46 L HA -0.198 4.145 4.340 0.004 0.000 0.210 46 L C 2.511 179.396 176.870 0.025 0.000 1.092 46 L CA 0.607 55.444 54.840 -0.006 0.000 0.759 46 L CB -0.401 41.565 42.059 -0.155 0.000 0.903 46 L HN 0.187 nan 8.230 nan 0.000 0.435 47 L N 0.037 121.263 121.223 0.005 0.000 2.044 47 L HA -0.185 4.158 4.340 0.004 0.000 0.205 47 L C 2.458 179.346 176.870 0.030 0.000 1.075 47 L CA 1.405 56.251 54.840 0.009 0.000 0.747 47 L CB -0.054 42.004 42.059 -0.002 0.000 0.903 47 L HN 0.334 nan 8.230 nan 0.000 0.435 48 M N -2.846 116.772 119.600 0.030 0.000 2.618 48 M HA 0.078 4.561 4.480 0.004 0.000 0.240 48 M C 1.520 177.843 176.300 0.038 0.000 1.123 48 M CA 1.124 56.440 55.300 0.027 0.000 1.060 48 M CB -0.066 32.543 32.600 0.015 0.000 1.535 48 M HN -0.078 nan 8.290 nan 0.000 0.507 49 R N 0.764 121.310 120.500 0.076 0.000 2.334 49 R HA 0.319 4.661 4.340 0.004 0.000 0.216 49 R C 0.785 177.161 176.300 0.127 0.000 0.905 49 R CA 0.652 56.808 56.100 0.093 0.000 1.064 49 R CB 0.468 30.868 30.300 0.167 0.000 1.046 49 R HN 0.738 nan 8.270 nan 0.000 0.508 50 G N 0.686 109.565 108.800 0.133 0.000 2.184 50 G HA2 -0.246 3.717 3.960 0.004 0.000 0.206 50 G HA3 -0.246 3.717 3.960 0.004 0.000 0.206 50 G C 0.091 175.096 174.900 0.175 0.000 0.995 50 G CA -0.200 44.973 45.100 0.122 0.000 0.651 50 G HN 0.357 nan 8.290 nan 0.000 0.511 51 c N 2.240 120.954 118.600 0.189 0.000 2.632 51 c HA 0.712 5.285 4.570 0.004 0.000 0.415 51 c C 1.489 175.572 174.090 -0.011 0.000 1.332 51 c CA 0.404 56.743 56.329 0.017 0.000 1.874 51 c CB -0.682 41.670 42.510 -0.263 0.000 2.596 51 c HN 1.255 nan 8.230 nan 0.000 0.590 52 A N 4.683 127.493 122.820 -0.016 0.000 2.332 52 A HA 0.540 4.863 4.320 0.004 0.000 0.258 52 A C 1.218 178.783 177.584 -0.032 0.000 1.087 52 A CA 0.387 52.416 52.037 -0.014 0.000 0.802 52 A CB 0.214 19.211 19.000 -0.005 0.000 1.042 52 A HN 1.534 nan 8.150 nan 0.000 0.489 53 A N 0.776 123.584 122.820 -0.021 0.000 1.933 53 A HA -0.131 4.192 4.320 0.004 0.000 0.218 53 A C 1.542 179.113 177.584 -0.021 0.000 1.175 53 A CA 1.937 53.961 52.037 -0.022 0.000 0.628 53 A CB -0.531 18.461 19.000 -0.013 0.000 0.814 53 A HN 0.910 nan 8.150 nan 0.000 0.444 54 D N -0.698 119.693 120.400 -0.016 0.000 2.363 54 D HA -0.072 4.571 4.640 0.004 0.000 0.226 54 D C 0.200 176.493 176.300 -0.012 0.000 1.020 54 D CA 0.830 54.823 54.000 -0.011 0.000 0.892 54 D CB -0.310 40.486 40.800 -0.006 0.000 0.900 54 D HN 0.431 nan 8.370 nan 0.000 0.531 55 D N 0.094 120.479 120.400 -0.025 0.000 2.433 55 D HA 0.166 4.809 4.640 0.004 0.000 0.211 55 D C 0.450 176.721 176.300 -0.048 0.000 1.114 55 D CA -0.243 53.739 54.000 -0.030 0.000 0.837 55 D CB 1.233 42.006 40.800 -0.045 0.000 0.984 55 D HN 0.305 nan 8.370 nan 0.000 0.505 56 I N 2.370 122.910 120.570 -0.051 0.000 2.322 56 I HA 0.058 4.231 4.170 0.004 0.000 0.292 56 I C 0.505 176.627 176.117 0.009 0.000 1.060 56 I CA -0.061 61.210 61.300 -0.049 0.000 1.309 56 I CB 0.652 38.614 38.000 -0.064 0.000 1.415 56 I HN -0.327 nan 8.210 nan 0.000 0.492 57 M N 5.754 125.395 119.600 0.068 0.000 2.162 57 M HA 0.158 4.641 4.480 0.004 0.000 0.356 57 M C -0.423 175.916 176.300 0.066 0.000 1.303 57 M CA 0.352 55.700 55.300 0.080 0.000 1.116 57 M CB 0.522 33.199 32.600 0.129 0.000 1.632 57 M HN 0.436 nan 8.290 nan 0.000 0.469 58 D N 4.972 125.391 120.400 0.032 0.000 2.934 58 D HA 0.365 5.007 4.640 0.004 0.000 0.249 58 D C -2.582 173.724 176.300 0.009 0.000 1.293 58 D CA -0.936 53.078 54.000 0.023 0.000 0.812 58 D CB 0.946 41.755 40.800 0.015 0.000 1.439 58 D HN 0.200 nan 8.370 nan 0.000 0.555 59 P HA 0.335 nan 4.420 nan 0.000 0.276 59 P C -0.457 176.846 177.300 0.005 0.000 1.230 59 P CA -0.189 62.908 63.100 -0.005 0.000 0.776 59 P CB 1.268 32.964 31.700 -0.008 0.000 0.888 60 T N 1.234 115.789 114.554 0.002 0.000 2.885 60 T HA 0.339 4.691 4.350 0.004 0.000 0.285 60 T C 0.027 174.746 174.700 0.032 0.000 1.019 60 T CA -0.482 61.627 62.100 0.015 0.000 1.010 60 T CB 0.905 69.778 68.868 0.008 0.000 1.022 60 T HN 0.195 nan 8.240 nan 0.000 0.466 61 S N 3.087 118.818 115.700 0.051 0.000 2.560 61 S HA 0.431 4.904 4.470 0.004 0.000 0.284 61 S C -0.232 174.417 174.600 0.081 0.000 1.327 61 S CA -0.556 57.693 58.200 0.082 0.000 1.055 61 S CB -0.090 63.156 63.200 0.075 0.000 0.868 61 S HN 0.542 nan 8.310 nan 0.000 0.506 62 L N -0.325 120.972 121.223 0.123 0.000 2.568 62 L HA 0.958 5.300 4.340 0.004 0.000 0.257 62 L C -0.753 176.208 176.870 0.152 0.000 1.024 62 L CA -1.361 53.545 54.840 0.109 0.000 0.854 62 L CB 0.748 42.840 42.059 0.056 0.000 1.460 62 L HN 0.594 nan 8.230 nan 0.000 0.409 63 A N 0.670 123.563 122.820 0.121 0.000 2.324 63 A HA 0.753 5.075 4.320 0.004 0.000 0.330 63 A C -0.434 177.195 177.584 0.074 0.000 1.165 63 A CA -0.335 51.762 52.037 0.101 0.000 0.813 63 A CB 0.842 19.928 19.000 0.143 0.000 1.197 63 A HN 0.851 nan 8.150 nan 0.000 0.484 64 E N 1.693 121.918 120.200 0.041 0.000 2.255 64 E HA 0.342 4.694 4.350 0.004 0.000 0.256 64 E C -1.088 175.498 176.600 -0.022 0.000 0.887 64 E CA -0.379 56.045 56.400 0.040 0.000 0.782 64 E CB 1.153 30.923 29.700 0.117 0.000 1.214 64 E HN 0.551 nan 8.360 nan 0.000 0.417 65 T N 4.716 119.260 114.554 -0.017 0.000 2.752 65 T HA 0.054 4.407 4.350 0.004 0.000 0.295 65 T C 0.826 175.511 174.700 -0.024 0.000 0.923 65 T CA -0.209 61.870 62.100 -0.035 0.000 1.112 65 T CB 1.096 69.960 68.868 -0.006 0.000 0.884 65 T HN 0.466 nan 8.240 nan 0.000 0.525 66 Q N 2.439 122.215 119.800 -0.041 0.000 2.159 66 Q HA 0.199 4.542 4.340 0.004 0.000 0.194 66 Q C 0.436 176.424 176.000 -0.020 0.000 0.968 66 Q CA 0.866 56.653 55.803 -0.026 0.000 0.837 66 Q CB 0.388 29.104 28.738 -0.037 0.000 0.920 66 Q HN 0.661 nan 8.270 nan 0.000 0.485 67 E N 0.438 120.623 120.200 -0.026 0.000 2.248 67 E HA 0.286 4.639 4.350 0.004 0.000 0.267 67 E C -1.452 175.140 176.600 -0.013 0.000 0.877 67 E CA -0.306 56.084 56.400 -0.017 0.000 0.759 67 E CB 1.699 31.389 29.700 -0.017 0.000 1.182 67 E HN -0.011 nan 8.360 nan 0.000 0.418 74 K N 1.023 121.397 120.400 -0.044 0.000 2.025 74 K HA 0.073 4.396 4.320 0.004 0.000 0.211 74 K C 1.817 178.346 176.600 -0.120 0.000 1.029 74 K CA 1.842 58.086 56.287 -0.072 0.000 0.948 74 K CB -0.237 32.220 32.500 -0.072 0.000 0.768 74 K HN 0.441 nan 8.250 nan 0.000 0.446 75 Q N 0.185 119.890 119.800 -0.158 0.000 2.062 75 Q HA 0.014 4.356 4.340 0.004 0.000 0.196 75 Q C 0.212 176.071 176.000 -0.235 0.000 0.967 75 Q CA 0.825 56.430 55.803 -0.330 0.000 0.832 75 Q CB -0.088 28.381 28.738 -0.448 0.000 0.899 75 Q HN 0.157 nan 8.270 nan 0.000 0.442 76 L N 2.015 123.206 121.223 -0.055 0.000 2.275 76 L HA 0.409 4.751 4.340 0.004 0.000 0.288 76 L C -0.476 176.415 176.870 0.035 0.000 1.046 76 L CA -0.570 54.300 54.840 0.050 0.000 0.805 76 L CB 1.781 43.907 42.059 0.111 0.000 1.193 76 L HN 0.113 nan 8.230 nan 0.000 0.426 77 S N 5.308 121.040 115.700 0.053 0.000 2.541 77 S HA 0.693 5.165 4.470 0.004 0.000 0.280 77 S C -2.643 172.013 174.600 0.094 0.000 1.112 77 S CA -1.325 56.906 58.200 0.051 0.000 0.925 77 S CB 2.176 65.392 63.200 0.026 0.000 1.067 77 S HN 0.307 nan 8.310 nan 0.000 0.479 78 P HA 0.306 nan 4.420 nan 0.000 0.277 78 P C -0.034 177.288 177.300 0.037 0.000 1.271 78 P CA -0.285 62.843 63.100 0.047 0.000 0.795 78 P CB 0.700 32.416 31.700 0.026 0.000 1.101 79 Q N -0.608 119.199 119.800 0.012 0.000 2.212 79 Q HA 0.041 4.384 4.340 0.004 0.000 0.199 79 Q C 0.247 176.239 176.000 -0.014 0.000 0.950 79 Q CA 1.134 56.941 55.803 0.007 0.000 0.863 79 Q CB 0.253 28.991 28.738 0.001 0.000 0.944 79 Q HN 0.418 nan 8.270 nan 0.000 0.465 80 K N 0.326 120.704 120.400 -0.037 0.000 2.422 80 K HA 0.544 4.867 4.320 0.004 0.000 0.251 80 K C -1.362 175.161 176.600 -0.129 0.000 0.933 80 K CA -0.525 55.718 56.287 -0.072 0.000 0.798 80 K CB 2.925 35.392 32.500 -0.055 0.000 1.238 80 K HN -0.202 nan 8.250 nan 0.000 0.428 81 V N 0.862 120.650 119.914 -0.210 0.000 2.925 81 V HA 0.430 4.553 4.120 0.004 0.000 0.311 81 V C -0.634 175.305 176.094 -0.258 0.000 1.104 81 V CA -0.851 61.256 62.300 -0.320 0.000 0.954 81 V CB 2.288 33.663 31.823 -0.748 0.000 1.022 81 V HN 0.779 nan 8.190 nan 0.000 0.427 82 T N 4.830 119.263 114.554 -0.202 0.000 2.792 82 T HA 0.695 5.048 4.350 0.004 0.000 0.280 82 T C -0.681 173.924 174.700 -0.158 0.000 0.990 82 T CA -0.299 61.693 62.100 -0.180 0.000 0.960 82 T CB 0.849 69.648 68.868 -0.115 0.000 0.939 82 T HN 0.406 nan 8.240 nan 0.000 0.439 83 L N 3.494 124.593 121.223 -0.207 0.000 2.341 83 L HA 0.542 4.885 4.340 0.004 0.000 0.278 83 L C -1.137 175.606 176.870 -0.211 0.000 1.005 83 L CA -1.102 53.680 54.840 -0.096 0.000 0.818 83 L CB 1.394 43.431 42.059 -0.036 0.000 1.259 83 L HN 0.631 nan 8.230 nan 0.000 0.418 84 Y N 3.821 124.118 120.300 -0.006 0.000 2.353 84 Y HA 0.467 5.018 4.550 0.003 0.000 0.340 84 Y C -0.127 175.777 175.900 0.008 0.000 0.972 84 Y CA -0.434 57.665 58.100 -0.003 0.000 1.157 84 Y CB 1.283 39.740 38.460 -0.005 0.000 1.157 84 Y HN 0.333 nan 8.280 nan 0.000 0.495 85 L N 5.175 126.459 121.223 0.101 0.000 2.324 85 L HA 0.473 4.816 4.340 0.004 0.000 0.274 85 L C 0.114 177.022 176.870 0.064 0.000 1.012 85 L CA -0.654 54.227 54.840 0.069 0.000 0.859 85 L CB 0.976 43.055 42.059 0.034 0.000 1.224 85 L HN 0.520 nan 8.230 nan 0.000 0.429 86 R N 4.128 124.666 120.500 0.064 0.000 2.389 86 R HA 0.280 4.623 4.340 0.004 0.000 0.295 86 R C -2.337 173.984 176.300 0.036 0.000 1.075 86 R CA -1.506 54.621 56.100 0.045 0.000 1.005 86 R CB 1.016 31.340 30.300 0.040 0.000 0.987 86 R HN 0.200 nan 8.270 nan 0.000 0.452 87 P HA -0.036 nan 4.420 nan 0.000 0.260 87 P C 0.322 177.638 177.300 0.026 0.000 1.172 87 P CA 1.062 64.178 63.100 0.026 0.000 0.760 87 P CB 0.495 32.209 31.700 0.023 0.000 0.773 88 G N 2.077 110.893 108.800 0.026 0.000 2.176 88 G HA2 -0.278 3.684 3.960 0.004 0.000 0.253 88 G HA3 -0.278 3.684 3.960 0.004 0.000 0.253 88 G C 0.111 175.026 174.900 0.025 0.000 0.979 88 G CA -0.124 44.990 45.100 0.025 0.000 0.641 88 G HN 0.628 nan 8.290 nan 0.000 0.530 89 Q N 0.405 120.222 119.800 0.029 0.000 2.339 89 Q HA 0.689 5.032 4.340 0.004 0.000 0.268 89 Q C 0.310 176.332 176.000 0.038 0.000 1.027 89 Q CA -0.085 55.737 55.803 0.031 0.000 0.759 89 Q CB 1.199 29.957 28.738 0.032 0.000 1.244 89 Q HN 0.862 nan 8.270 nan 0.000 0.464 90 A N 2.608 125.449 122.820 0.035 0.000 2.511 90 A HA 0.544 4.867 4.320 0.004 0.000 0.242 90 A C -0.226 177.392 177.584 0.056 0.000 1.069 90 A CA 0.268 52.330 52.037 0.041 0.000 0.763 90 A CB 0.349 19.366 19.000 0.029 0.000 1.001 90 A HN 0.758 nan 8.150 nan 0.000 0.498 91 A N 1.714 124.580 122.820 0.078 0.000 2.305 91 A HA 0.724 5.046 4.320 0.004 0.000 0.322 91 A C 0.277 177.939 177.584 0.131 0.000 1.187 91 A CA 0.159 52.262 52.037 0.109 0.000 0.825 91 A CB 0.684 19.762 19.000 0.130 0.000 1.164 91 A HN 2.157 nan 8.150 nan 0.000 0.498 92 A N 1.702 124.601 122.820 0.133 0.000 2.365 92 A HA 0.921 5.243 4.320 0.004 0.000 0.318 92 A C -0.691 177.019 177.584 0.210 0.000 1.091 92 A CA -0.522 51.575 52.037 0.099 0.000 0.763 92 A CB 0.671 19.690 19.000 0.031 0.000 1.248 92 A HN 1.834 nan 8.150 nan 0.000 0.442 93 F N 0.010 119.971 119.950 0.019 0.000 2.668 93 F HA 0.717 5.244 4.527 0.001 0.000 0.309 93 F C -1.086 174.726 175.800 0.020 0.000 1.117 93 F CA -1.268 56.745 58.000 0.020 0.000 0.951 93 F CB 1.254 40.267 39.000 0.022 0.000 1.323 93 F HN 0.343 nan 8.300 nan 0.000 0.451 94 N N 1.006 119.776 118.700 0.117 0.000 2.430 94 N HA 0.601 5.344 4.740 0.004 0.000 0.292 94 N C -1.374 174.212 175.510 0.127 0.000 1.051 94 N CA -0.579 52.480 53.050 0.015 0.000 0.917 94 N CB 2.323 40.835 38.487 0.042 0.000 1.164 94 N HN 0.552 nan 8.380 nan 0.000 0.484 95 V N 1.478 121.416 119.914 0.041 0.000 2.417 95 V HA 0.397 4.519 4.120 0.004 0.000 0.291 95 V C 0.057 176.206 176.094 0.092 0.000 1.024 95 V CA -0.595 61.772 62.300 0.112 0.000 0.861 95 V CB 1.603 33.489 31.823 0.104 0.000 0.985 95 V HN 0.584 nan 8.190 nan 0.000 0.436 96 T N 5.923 120.539 114.554 0.102 0.000 2.749 96 T HA 0.488 4.841 4.350 0.004 0.000 0.287 96 T C -0.592 174.187 174.700 0.132 0.000 0.970 96 T CA -0.029 62.129 62.100 0.098 0.000 0.980 96 T CB 0.589 69.492 68.868 0.059 0.000 0.924 96 T HN 0.445 nan 8.240 nan 0.000 0.456 97 F N 3.487 123.445 119.950 0.013 0.000 2.397 97 F HA 0.713 5.243 4.527 0.005 0.000 0.331 97 F C 0.387 176.193 175.800 0.009 0.000 1.090 97 F CA -0.733 57.273 58.000 0.011 0.000 1.065 97 F CB 0.800 39.804 39.000 0.007 0.000 1.184 97 F HN 0.385 nan 8.300 nan 0.000 0.499 98 R N 4.224 124.225 120.500 -0.833 0.000 2.629 98 R HA 0.553 4.896 4.340 0.004 0.000 0.266 98 R C -1.334 174.549 176.300 -0.696 0.000 1.051 98 R CA -1.069 54.729 56.100 -0.504 0.000 0.895 98 R CB 2.686 32.831 30.300 -0.258 0.000 1.246 98 R HN 0.810 nan 8.270 nan 0.000 0.459 99 R N 0.066 120.373 120.500 -0.321 0.000 2.826 99 R HA 0.771 5.114 4.340 0.004 0.000 0.269 99 R C -1.750 174.503 176.300 -0.077 0.000 1.031 99 R CA -0.542 55.437 56.100 -0.202 0.000 0.900 99 R CB 2.190 32.422 30.300 -0.114 0.000 1.318 99 R HN 0.666 nan 8.270 nan 0.000 0.447 100 A N 0.000 122.795 122.820 -0.042 0.000 2.254 100 A HA 0.000 4.323 4.320 0.004 0.000 0.244 100 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 100 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486