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 2e4p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TFTKACSVDE VPPGEALQVS HDAQKVAIFN VDGEFFATQD QCTHGEWSLS DATA SEQUENCE EGGYLDGDVV ECSLHMGKFC VRTGKVKSPP PCEPLKVYPI RIEGRDVLVD DATA SEQUENCE FSRAALHA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.765 174.700 0.108 0.000 1.109 2 T CA 0.000 62.188 62.100 0.147 0.000 1.349 2 T CB 0.000 68.939 68.868 0.118 0.000 0.612 3 F N 1.794 121.748 119.950 0.007 0.000 2.427 3 F HA 0.583 5.109 4.527 -0.002 0.000 0.352 3 F C 1.211 177.000 175.800 -0.018 0.000 1.100 3 F CA -0.089 57.898 58.000 -0.022 0.000 1.191 3 F CB 1.248 40.221 39.000 -0.046 0.000 1.128 3 F HN 0.485 nan 8.300 nan 0.000 0.533 4 T N 3.948 118.567 114.554 0.107 0.000 2.841 4 T HA 0.189 4.537 4.350 -0.002 0.000 0.283 4 T C -0.284 174.444 174.700 0.046 0.000 1.000 4 T CA -1.031 61.094 62.100 0.041 0.000 0.977 4 T CB 1.413 70.215 68.868 -0.110 0.000 0.979 4 T HN 0.260 nan 8.240 nan 0.000 0.446 5 K N 2.030 122.437 120.400 0.012 0.000 2.453 5 K HA 0.182 4.501 4.320 -0.002 0.000 0.280 5 K C 0.697 177.314 176.600 0.028 0.000 1.045 5 K CA -0.014 56.275 56.287 0.004 0.000 1.059 5 K CB 0.666 33.159 32.500 -0.011 0.000 0.901 5 K HN 0.765 nan 8.250 nan 0.000 0.475 6 A N 3.388 126.231 122.820 0.039 0.000 1.963 6 A HA 0.100 4.418 4.320 -0.002 0.000 0.207 6 A C 0.458 178.057 177.584 0.024 0.000 1.243 6 A CA 0.951 53.049 52.037 0.101 0.000 0.728 6 A CB 0.074 19.130 19.000 0.093 0.000 0.895 6 A HN 0.877 nan 8.150 nan 0.000 0.467 7 C N -3.443 115.839 119.300 -0.029 0.000 3.259 7 C HA 0.696 5.155 4.460 -0.002 0.000 0.344 7 C C -0.017 174.924 174.990 -0.083 0.000 1.401 7 C CA -0.314 58.678 59.018 -0.043 0.000 1.219 7 C CB 0.656 28.376 27.740 -0.034 0.000 1.521 7 C HN 0.489 nan 8.230 nan 0.000 0.455 8 S N -0.121 115.537 115.700 -0.069 0.000 2.601 8 S HA 0.451 4.920 4.470 -0.002 0.000 0.271 8 S C 0.972 175.502 174.600 -0.116 0.000 1.305 8 S CA 0.041 58.188 58.200 -0.088 0.000 1.022 8 S CB 1.183 64.354 63.200 -0.048 0.000 0.940 8 S HN 1.193 nan 8.310 nan 0.000 0.525 9 V N 2.886 122.700 119.914 -0.167 0.000 2.332 9 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 9 V C 1.628 177.761 176.094 0.064 0.000 1.055 9 V CA 2.250 64.449 62.300 -0.168 0.000 1.038 9 V CB -0.527 31.203 31.823 -0.154 0.000 0.651 9 V HN 0.861 nan 8.190 nan 0.000 0.450 10 D N -0.633 119.786 120.400 0.031 0.000 2.363 10 D HA -0.085 4.554 4.640 -0.002 0.000 0.226 10 D C 1.592 177.923 176.300 0.051 0.000 1.020 10 D CA 0.388 54.420 54.000 0.053 0.000 0.892 10 D CB 0.128 40.944 40.800 0.026 0.000 0.900 10 D HN 0.598 nan 8.370 nan 0.000 0.531 11 E N 0.294 120.523 120.200 0.049 0.000 2.385 11 E HA 0.030 4.379 4.350 -0.002 0.000 0.194 11 E C 0.167 176.810 176.600 0.071 0.000 1.013 11 E CA 0.264 56.689 56.400 0.041 0.000 0.866 11 E CB 1.019 30.729 29.700 0.015 0.000 0.832 11 E HN 0.023 nan 8.360 nan 0.000 0.500 12 V N 3.191 123.190 119.914 0.141 0.000 2.327 12 V HA 0.240 4.359 4.120 -0.002 0.000 0.272 12 V C -2.486 173.699 176.094 0.151 0.000 1.019 12 V CA -1.964 60.436 62.300 0.168 0.000 0.814 12 V CB 0.723 32.717 31.823 0.285 0.000 1.040 12 V HN -0.045 nan 8.190 nan 0.000 0.440 13 P HA 0.243 nan 4.420 nan 0.000 0.270 13 P C -2.667 174.646 177.300 0.021 0.000 1.223 13 P CA -1.465 61.670 63.100 0.058 0.000 0.785 13 P CB -0.178 31.551 31.700 0.048 0.000 0.923 14 P HA 0.044 nan 4.420 nan 0.000 0.264 14 P C 0.901 178.207 177.300 0.010 0.000 1.193 14 P CA 1.448 64.532 63.100 -0.027 0.000 0.763 14 P CB -0.132 31.559 31.700 -0.015 0.000 0.810 15 G N 1.136 109.948 108.800 0.020 0.000 2.159 15 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.256 15 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.256 15 G C 0.056 175.014 174.900 0.097 0.000 0.977 15 G CA -0.224 44.912 45.100 0.061 0.000 0.652 15 G HN 0.513 nan 8.290 nan 0.000 0.531 16 E N -0.445 119.809 120.200 0.089 0.000 2.281 16 E HA 0.813 5.162 4.350 -0.002 0.000 0.262 16 E C 0.119 176.781 176.600 0.102 0.000 0.933 16 E CA -0.046 56.411 56.400 0.095 0.000 0.809 16 E CB 2.040 31.778 29.700 0.063 0.000 1.242 16 E HN 0.886 nan 8.360 nan 0.000 0.418 17 A N 0.984 123.830 122.820 0.044 0.000 2.413 17 A HA 0.733 5.052 4.320 -0.002 0.000 0.307 17 A C -1.488 176.020 177.584 -0.127 0.000 1.087 17 A CA -0.567 51.401 52.037 -0.115 0.000 0.750 17 A CB 1.171 20.058 19.000 -0.188 0.000 1.296 17 A HN 0.333 nan 8.150 nan 0.000 0.423 18 L N 0.440 121.548 121.223 -0.192 0.000 2.436 18 L HA 0.427 4.766 4.340 -0.002 0.000 0.268 18 L C -0.211 176.560 176.870 -0.165 0.000 0.974 18 L CA -0.084 54.679 54.840 -0.128 0.000 0.826 18 L CB 2.114 44.138 42.059 -0.058 0.000 1.291 18 L HN 0.839 nan 8.230 nan 0.000 0.406 19 Q N 3.313 123.033 119.800 -0.133 0.000 2.296 19 Q HA 0.554 4.893 4.340 -0.002 0.000 0.262 19 Q C -0.996 174.960 176.000 -0.074 0.000 0.981 19 Q CA -0.399 55.335 55.803 -0.115 0.000 0.905 19 Q CB 1.164 29.835 28.738 -0.111 0.000 1.186 19 Q HN 0.633 nan 8.270 nan 0.000 0.399 20 V N 0.806 120.691 119.914 -0.049 0.000 2.715 20 V HA 0.717 4.836 4.120 -0.002 0.000 0.310 20 V C -0.686 175.396 176.094 -0.020 0.000 1.054 20 V CA -0.683 61.609 62.300 -0.013 0.000 0.928 20 V CB 2.196 34.047 31.823 0.046 0.000 1.007 20 V HN 0.656 nan 8.190 nan 0.000 0.437 21 S N 4.154 119.820 115.700 -0.055 0.000 2.498 21 S HA 0.662 5.131 4.470 -0.002 0.000 0.317 21 S C -0.813 173.684 174.600 -0.171 0.000 1.090 21 S CA -0.384 57.755 58.200 -0.102 0.000 1.089 21 S CB 0.256 63.400 63.200 -0.093 0.000 0.997 21 S HN 1.089 nan 8.310 nan 0.000 0.470 22 H N 2.844 121.642 119.070 -0.453 0.000 3.046 22 H HA 0.251 4.806 4.556 -0.002 0.000 0.363 22 H C -0.294 174.704 175.328 -0.550 0.000 1.203 22 H CA 0.003 55.651 56.048 -0.667 0.000 1.169 22 H CB 1.721 30.640 29.762 -1.406 0.000 1.851 22 H HN 0.792 nan 8.280 nan 0.000 0.546 23 D N 2.291 122.041 120.400 -1.085 0.000 3.624 23 D HA -0.268 4.371 4.640 -0.002 0.000 0.176 23 D C -0.496 175.620 176.300 -0.308 0.000 1.162 23 D CA 1.779 55.433 54.000 -0.576 0.000 1.089 23 D CB -1.173 39.460 40.800 -0.279 0.000 0.579 23 D HN 0.718 nan 8.370 nan 0.000 0.658 24 A N 0.585 123.308 122.820 -0.162 0.000 2.793 24 A HA 0.367 4.686 4.320 -0.002 0.000 0.301 24 A C 0.098 177.652 177.584 -0.050 0.000 1.172 24 A CA -0.071 51.906 52.037 -0.099 0.000 0.973 24 A CB 0.274 19.237 19.000 -0.062 0.000 1.164 24 A HN 0.287 nan 8.150 nan 0.000 0.542 25 Q N 0.649 120.413 119.800 -0.059 0.000 2.377 25 Q HA 0.411 4.750 4.340 -0.002 0.000 0.271 25 Q C -1.044 174.946 176.000 -0.016 0.000 1.077 25 Q CA -0.593 55.218 55.803 0.013 0.000 0.820 25 Q CB 2.191 30.998 28.738 0.114 0.000 1.347 25 Q HN 0.148 nan 8.270 nan 0.000 0.444 26 K N 1.716 122.123 120.400 0.011 0.000 2.265 26 K HA 0.547 4.866 4.320 -0.002 0.000 0.267 26 K C -0.650 175.957 176.600 0.011 0.000 0.994 26 K CA -0.542 55.741 56.287 -0.006 0.000 0.860 26 K CB 1.630 34.119 32.500 -0.018 0.000 1.099 26 K HN 0.323 nan 8.250 nan 0.000 0.448 27 V N 1.453 121.364 119.914 -0.004 0.000 2.680 27 V HA 0.588 4.707 4.120 -0.002 0.000 0.309 27 V C -0.404 175.645 176.094 -0.075 0.000 1.052 27 V CA -1.136 61.136 62.300 -0.046 0.000 0.908 27 V CB 1.956 33.699 31.823 -0.135 0.000 1.001 27 V HN 0.815 nan 8.190 nan 0.000 0.431 28 A N 5.345 128.105 122.820 -0.100 0.000 2.288 28 A HA 0.794 5.113 4.320 -0.002 0.000 0.320 28 A C -0.680 176.654 177.584 -0.418 0.000 1.217 28 A CA -0.474 51.377 52.037 -0.310 0.000 0.840 28 A CB 0.392 19.169 19.000 -0.372 0.000 1.179 28 A HN 0.605 nan 8.150 nan 0.000 0.504 29 I N 2.640 122.957 120.570 -0.422 0.000 2.336 29 I HA 0.367 4.536 4.170 -0.002 0.000 0.292 29 I C -0.951 174.949 176.117 -0.362 0.000 0.991 29 I CA -0.113 61.063 61.300 -0.207 0.000 1.227 29 I CB 0.586 38.574 38.000 -0.021 0.000 1.366 29 I HN 0.514 nan 8.210 nan 0.000 0.466 30 F N 4.253 124.313 119.950 0.182 0.000 2.482 30 F HA 0.337 4.863 4.527 -0.001 0.000 0.331 30 F C 0.665 176.464 175.800 -0.001 0.000 1.115 30 F CA -0.791 57.281 58.000 0.120 0.000 0.955 30 F CB 1.358 40.449 39.000 0.152 0.000 1.136 30 F HN 0.373 nan 8.300 nan 0.000 0.452 31 N N 2.831 121.530 118.700 -0.002 0.000 2.589 31 N HA 0.241 4.980 4.740 -0.002 0.000 0.232 31 N C -1.284 174.140 175.510 -0.144 0.000 1.015 31 N CA -0.180 52.609 53.050 -0.435 0.000 0.931 31 N CB 0.969 39.156 38.487 -0.501 0.000 1.150 31 N HN 0.344 nan 8.380 nan 0.000 0.512 32 V N 3.589 123.476 119.914 -0.046 0.000 2.284 32 V HA 0.122 4.241 4.120 -0.002 0.000 0.260 32 V C 0.434 176.526 176.094 -0.002 0.000 1.084 32 V CA -0.633 61.700 62.300 0.055 0.000 0.894 32 V CB 0.024 31.970 31.823 0.205 0.000 1.119 32 V HN 0.701 nan 8.190 nan 0.000 0.484 33 D N 4.412 124.791 120.400 -0.036 0.000 2.686 33 D HA -0.194 4.445 4.640 -0.002 0.000 0.235 33 D C 1.307 177.578 176.300 -0.049 0.000 1.160 33 D CA 1.810 55.792 54.000 -0.028 0.000 0.645 33 D CB -1.091 39.711 40.800 0.005 0.000 1.039 33 D HN 1.247 nan 8.370 nan 0.000 0.423 34 G N -0.227 108.493 108.800 -0.133 0.000 2.179 34 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.260 34 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.260 34 G C 0.123 174.962 174.900 -0.102 0.000 0.977 34 G CA 0.417 45.453 45.100 -0.106 0.000 0.641 34 G HN 0.625 nan 8.290 nan 0.000 0.533 35 E N -0.295 119.806 120.200 -0.165 0.000 2.166 35 E HA 0.628 4.977 4.350 -0.002 0.000 0.275 35 E C -0.664 175.695 176.600 -0.401 0.000 0.941 35 E CA -0.902 55.395 56.400 -0.172 0.000 0.784 35 E CB 0.611 30.267 29.700 -0.073 0.000 1.115 35 E HN 0.076 nan 8.360 nan 0.000 0.399 36 F N 3.304 123.020 119.950 -0.390 0.000 2.397 36 F HA 0.488 5.014 4.527 -0.002 0.000 0.331 36 F C -0.322 175.103 175.800 -0.625 0.000 1.090 36 F CA -0.292 57.532 58.000 -0.293 0.000 1.065 36 F CB 0.858 39.773 39.000 -0.142 0.000 1.184 36 F HN 0.356 nan 8.300 nan 0.000 0.499 37 F N 1.013 121.141 119.950 0.296 0.000 2.578 37 F HA 0.706 5.232 4.527 -0.001 0.000 0.311 37 F C -0.377 175.601 175.800 0.296 0.000 1.094 37 F CA -1.092 57.063 58.000 0.260 0.000 0.923 37 F CB 1.847 40.976 39.000 0.214 0.000 1.230 37 F HN 0.487 nan 8.300 nan 0.000 0.450 38 A N 1.535 124.596 122.820 0.403 0.000 2.343 38 A HA 0.826 5.144 4.320 -0.002 0.000 0.316 38 A C -0.429 177.381 177.584 0.377 0.000 1.104 38 A CA -0.472 51.729 52.037 0.274 0.000 0.768 38 A CB 1.127 20.166 19.000 0.065 0.000 1.213 38 A HN 0.797 nan 8.150 nan 0.000 0.456 39 T N -0.276 114.503 114.554 0.374 0.000 2.887 39 T HA 0.600 4.949 4.350 -0.002 0.000 0.292 39 T C -0.118 174.783 174.700 0.335 0.000 1.087 39 T CA -0.722 61.602 62.100 0.373 0.000 1.009 39 T CB 0.946 69.999 68.868 0.307 0.000 1.203 39 T HN 0.952 nan 8.240 nan 0.000 0.518 40 Q N 0.740 120.735 119.800 0.326 0.000 2.386 40 Q HA 0.100 4.439 4.340 -0.002 0.000 0.282 40 Q C 0.070 176.135 176.000 0.108 0.000 1.050 40 Q CA 0.039 55.983 55.803 0.235 0.000 0.918 40 Q CB 0.364 29.196 28.738 0.157 0.000 1.266 40 Q HN 0.787 nan 8.270 nan 0.000 0.423 41 D N 1.253 121.688 120.400 0.059 0.000 2.194 41 D HA -0.138 4.501 4.640 -0.002 0.000 0.204 41 D C 0.145 176.449 176.300 0.007 0.000 0.964 41 D CA 0.699 54.705 54.000 0.010 0.000 0.846 41 D CB 0.382 41.160 40.800 -0.037 0.000 0.962 41 D HN 0.635 nan 8.370 nan 0.000 0.490 42 Q N 0.520 120.329 119.800 0.016 0.000 2.286 42 Q HA 0.208 4.547 4.340 -0.002 0.000 0.257 42 Q C -0.719 175.300 176.000 0.031 0.000 0.941 42 Q CA -0.615 55.206 55.803 0.031 0.000 0.912 42 Q CB 1.040 29.803 28.738 0.042 0.000 1.192 42 Q HN 0.305 nan 8.270 nan 0.000 0.410 43 C N 3.345 122.707 119.300 0.104 0.000 2.665 43 C HA 0.020 4.479 4.460 -0.002 0.000 0.416 43 C C 2.058 177.130 174.990 0.138 0.000 1.305 43 C CA 0.612 59.717 59.018 0.145 0.000 1.903 43 C CB -0.148 27.813 27.740 0.368 0.000 2.704 43 C HN 1.042 nan 8.230 nan 0.000 0.629 44 T N 0.658 115.294 114.554 0.137 0.000 3.055 44 T HA -0.113 4.236 4.350 -0.002 0.000 0.265 44 T C 1.609 176.465 174.700 0.259 0.000 1.111 44 T CA 1.702 63.905 62.100 0.172 0.000 1.118 44 T CB -0.512 68.457 68.868 0.169 0.000 0.909 44 T HN 0.933 nan 8.240 nan 0.000 0.501 45 H N 1.111 120.323 119.070 0.236 0.000 2.497 45 H HA 0.380 4.935 4.556 -0.002 0.000 0.282 45 H C 0.931 176.353 175.328 0.157 0.000 1.003 45 H CA 0.752 56.904 56.048 0.173 0.000 1.307 45 H CB 0.261 30.127 29.762 0.173 0.000 1.437 45 H HN 0.549 nan 8.280 nan 0.000 0.544 46 G N -0.086 108.792 108.800 0.130 0.000 2.645 46 G HA2 0.109 4.068 3.960 -0.002 0.000 0.292 46 G HA3 0.109 4.068 3.960 -0.002 0.000 0.292 46 G C -1.314 173.691 174.900 0.175 0.000 1.415 46 G CA -0.711 44.438 45.100 0.081 0.000 0.785 46 G HN 0.195 nan 8.290 nan 0.000 0.483 47 E N 0.649 120.949 120.200 0.167 0.000 1.842 47 E HA 0.147 4.496 4.350 -0.002 0.000 0.278 47 E C -1.030 175.789 176.600 0.365 0.000 1.171 47 E CA -0.334 56.183 56.400 0.196 0.000 1.127 47 E CB 0.219 30.006 29.700 0.145 0.000 1.100 47 E HN 0.384 nan 8.360 nan 0.000 0.456 48 W N 1.996 123.326 121.300 0.050 0.000 3.274 48 W HA 0.180 4.840 4.660 -0.001 0.000 0.327 48 W C -0.921 175.625 176.519 0.046 0.000 1.172 48 W CA -0.867 56.505 57.345 0.045 0.000 1.217 48 W CB 2.085 31.582 29.460 0.062 0.000 1.376 48 W HN 0.101 nan 8.180 nan 0.000 0.507 49 S N 3.629 119.061 115.700 -0.446 0.000 2.523 49 S HA 0.236 4.705 4.470 -0.002 0.000 0.275 49 S C 0.815 175.294 174.600 -0.202 0.000 1.281 49 S CA -0.308 57.711 58.200 -0.302 0.000 1.050 49 S CB 0.927 63.898 63.200 -0.381 0.000 0.937 49 S HN 0.532 nan 8.310 nan 0.000 0.492 50 L N 4.331 125.541 121.223 -0.022 0.000 2.240 50 L HA 0.012 4.351 4.340 -0.002 0.000 0.211 50 L C 2.613 179.520 176.870 0.061 0.000 1.106 50 L CA 0.945 55.845 54.840 0.099 0.000 0.793 50 L CB -0.509 41.686 42.059 0.227 0.000 0.927 50 L HN 0.817 nan 8.230 nan 0.000 0.446 51 S N -1.111 114.554 115.700 -0.060 0.000 2.406 51 S HA -0.017 4.452 4.470 -0.002 0.000 0.224 51 S C 1.718 176.230 174.600 -0.145 0.000 1.030 51 S CA 0.260 58.385 58.200 -0.124 0.000 0.958 51 S CB -0.042 63.032 63.200 -0.209 0.000 0.811 51 S HN 0.329 nan 8.310 nan 0.000 0.489 52 E N 1.562 121.638 120.200 -0.205 0.000 2.190 52 E HA 0.158 4.507 4.350 -0.002 0.000 0.191 52 E C 1.376 177.797 176.600 -0.299 0.000 0.978 52 E CA 0.859 57.112 56.400 -0.245 0.000 0.839 52 E CB -0.267 29.261 29.700 -0.286 0.000 0.787 52 E HN 0.634 nan 8.360 nan 0.000 0.473 53 G N 0.916 109.494 108.800 -0.370 0.000 4.144 53 G HA2 0.439 4.398 3.960 -0.002 0.000 0.297 53 G HA3 0.439 4.398 3.960 -0.002 0.000 0.297 53 G C 0.154 175.004 174.900 -0.084 0.000 1.090 53 G CA 0.214 45.164 45.100 -0.249 0.000 0.870 53 G HN 0.200 nan 8.290 nan 0.000 0.532 54 G N -0.572 108.073 108.800 -0.258 0.000 2.730 54 G HA2 0.632 4.591 3.960 -0.002 0.000 0.289 54 G HA3 0.632 4.591 3.960 -0.002 0.000 0.289 54 G C -1.928 172.672 174.900 -0.500 0.000 1.341 54 G CA -0.974 44.006 45.100 -0.201 0.000 0.932 54 G HN 0.062 nan 8.290 nan 0.000 0.481 55 Y N -1.015 119.380 120.300 0.159 0.000 2.433 55 Y HA 0.493 5.041 4.550 -0.002 0.000 0.337 55 Y C -0.526 175.440 175.900 0.111 0.000 1.026 55 Y CA -0.818 57.356 58.100 0.122 0.000 1.037 55 Y CB 2.453 40.967 38.460 0.090 0.000 1.245 55 Y HN 0.489 nan 8.280 nan 0.000 0.443 56 L N 4.023 125.396 121.223 0.250 0.000 2.257 56 L HA 0.495 4.834 4.340 -0.002 0.000 0.290 56 L C -0.770 176.160 176.870 0.100 0.000 1.044 56 L CA -0.121 54.807 54.840 0.146 0.000 0.810 56 L CB 0.665 42.832 42.059 0.180 0.000 1.193 56 L HN 0.637 nan 8.230 nan 0.000 0.425 57 D N 4.615 125.044 120.400 0.049 0.000 2.464 57 D HA 0.553 5.192 4.640 -0.002 0.000 0.243 57 D C 0.740 177.034 176.300 -0.010 0.000 1.104 57 D CA 0.773 54.787 54.000 0.023 0.000 0.883 57 D CB 0.771 41.581 40.800 0.017 0.000 1.050 57 D HN 0.850 nan 8.370 nan 0.000 0.524 58 G N 4.708 113.505 108.800 -0.005 0.000 2.574 58 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.301 58 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.301 58 G C 0.526 175.398 174.900 -0.048 0.000 1.166 58 G CA 0.586 45.674 45.100 -0.020 0.000 0.971 58 G HN 0.622 nan 8.290 nan 0.000 0.542 59 D N 0.403 120.748 120.400 -0.091 0.000 2.424 59 D HA 0.401 5.040 4.640 -0.002 0.000 0.220 59 D C 0.403 176.574 176.300 -0.214 0.000 1.150 59 D CA 0.212 54.107 54.000 -0.175 0.000 0.831 59 D CB 0.372 41.045 40.800 -0.212 0.000 0.981 59 D HN 0.590 nan 8.370 nan 0.000 0.500 60 V N 0.995 120.819 119.914 -0.150 0.000 2.444 60 V HA 0.293 4.412 4.120 -0.002 0.000 0.294 60 V C -0.188 175.844 176.094 -0.104 0.000 1.022 60 V CA -1.143 61.078 62.300 -0.132 0.000 0.850 60 V CB 2.067 33.838 31.823 -0.087 0.000 0.992 60 V HN 0.061 nan 8.190 nan 0.000 0.426 61 V N 5.053 124.895 119.914 -0.121 0.000 2.465 61 V HA 0.465 4.584 4.120 -0.002 0.000 0.279 61 V C 0.093 176.260 176.094 0.121 0.000 1.045 61 V CA -0.110 62.181 62.300 -0.016 0.000 0.938 61 V CB 1.602 33.361 31.823 -0.107 0.000 0.986 61 V HN 1.014 nan 8.190 nan 0.000 0.467 62 E N 5.443 125.747 120.200 0.173 0.000 2.156 62 E HA 0.280 4.629 4.350 -0.002 0.000 0.279 62 E C -0.847 175.911 176.600 0.262 0.000 0.965 62 E CA -0.647 55.873 56.400 0.199 0.000 0.789 62 E CB 1.250 31.079 29.700 0.215 0.000 1.098 62 E HN 0.887 nan 8.360 nan 0.000 0.397 63 C N 4.445 123.913 119.300 0.280 0.000 2.566 63 C HA 0.151 4.610 4.460 -0.002 0.000 0.393 63 C C 1.828 176.990 174.990 0.286 0.000 1.309 63 C CA 0.112 59.333 59.018 0.339 0.000 1.801 63 C CB -0.694 27.297 27.740 0.418 0.000 2.493 63 C HN 0.835 nan 8.230 nan 0.000 0.575 64 S N 4.488 120.384 115.700 0.327 0.000 2.561 64 S HA -0.103 4.366 4.470 -0.002 0.000 0.225 64 S C 1.312 175.920 174.600 0.013 0.000 0.977 64 S CA 0.485 58.846 58.200 0.268 0.000 0.926 64 S CB -0.252 63.166 63.200 0.363 0.000 0.769 64 S HN 0.831 nan 8.310 nan 0.000 0.533 65 L N 1.485 122.594 121.223 -0.191 0.000 2.084 65 L HA 0.268 4.607 4.340 -0.002 0.000 0.202 65 L C 1.313 177.857 176.870 -0.543 0.000 1.074 65 L CA 1.808 56.290 54.840 -0.598 0.000 0.757 65 L CB -0.414 41.103 42.059 -0.903 0.000 0.918 65 L HN 0.369 nan 8.230 nan 0.000 0.444 66 H N -2.095 116.979 119.070 0.006 0.000 2.785 66 H HA 0.367 4.922 4.556 -0.002 0.000 0.268 66 H C 0.328 175.658 175.328 0.003 0.000 1.153 66 H CA 0.240 56.299 56.048 0.018 0.000 1.111 66 H CB 0.348 30.152 29.762 0.070 0.000 1.633 66 H HN 0.052 nan 8.280 nan 0.000 0.576 67 M N -0.310 119.355 119.600 0.108 0.000 2.899 67 M HA -0.153 4.326 4.480 -0.002 0.000 0.195 67 M C 0.765 177.076 176.300 0.018 0.000 0.603 67 M CA 0.810 56.156 55.300 0.076 0.000 0.712 67 M CB -1.565 31.061 32.600 0.044 0.000 2.569 67 M HN 0.492 nan 8.290 nan 0.000 0.406 68 G N 1.690 110.493 108.800 0.005 0.000 2.491 68 G HA2 0.391 4.349 3.960 -0.002 0.000 0.238 68 G HA3 0.391 4.349 3.960 -0.002 0.000 0.238 68 G C -0.091 174.678 174.900 -0.218 0.000 1.277 68 G CA -0.115 44.887 45.100 -0.164 0.000 0.851 68 G HN 0.355 nan 8.290 nan 0.000 0.573 69 K N 0.129 120.272 120.400 -0.428 0.000 2.426 69 K HA 0.546 4.865 4.320 -0.002 0.000 0.251 69 K C -1.509 174.750 176.600 -0.568 0.000 0.941 69 K CA -0.501 55.590 56.287 -0.327 0.000 0.808 69 K CB 2.300 34.704 32.500 -0.159 0.000 1.265 69 K HN 0.401 nan 8.250 nan 0.000 0.432 70 F N 0.348 120.259 119.950 -0.064 0.000 2.565 70 F HA 0.277 4.803 4.527 -0.001 0.000 0.313 70 F C 0.023 175.724 175.800 -0.165 0.000 1.091 70 F CA -1.021 56.920 58.000 -0.098 0.000 0.915 70 F CB 1.374 40.333 39.000 -0.068 0.000 1.208 70 F HN 0.438 nan 8.300 nan 0.000 0.453 71 C N 4.134 123.434 119.300 -0.000 0.000 2.627 71 C HA 0.310 4.769 4.460 -0.002 0.000 0.404 71 C C 1.840 176.724 174.990 -0.176 0.000 1.340 71 C CA -0.211 58.731 59.018 -0.126 0.000 1.758 71 C CB -0.599 27.050 27.740 -0.151 0.000 2.501 71 C HN 0.827 nan 8.230 nan 0.000 0.588 72 V N 5.166 124.884 119.914 -0.326 0.000 3.041 72 V HA 0.007 4.125 4.120 -0.002 0.000 0.260 72 V C 2.180 178.041 176.094 -0.387 0.000 1.105 72 V CA 1.259 63.321 62.300 -0.397 0.000 1.125 72 V CB -0.892 30.511 31.823 -0.701 0.000 0.730 72 V HN 0.937 nan 8.190 nan 0.000 0.479 73 R N 1.637 121.796 120.500 -0.569 0.000 2.075 73 R HA 0.021 4.360 4.340 -0.002 0.000 0.226 73 R C 2.390 178.593 176.300 -0.162 0.000 1.114 73 R CA 1.802 57.524 56.100 -0.631 0.000 0.972 73 R CB -0.528 29.388 30.300 -0.639 0.000 0.869 73 R HN 0.740 nan 8.270 nan 0.000 0.437 74 T N -4.304 110.171 114.554 -0.131 0.000 2.971 74 T HA 0.254 4.603 4.350 -0.002 0.000 0.252 74 T C 1.420 176.103 174.700 -0.028 0.000 1.022 74 T CA 0.459 62.538 62.100 -0.035 0.000 0.980 74 T CB 1.132 69.967 68.868 -0.054 0.000 1.044 74 T HN 0.369 nan 8.240 nan 0.000 0.501 75 G N 1.793 110.560 108.800 -0.055 0.000 2.179 75 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 75 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 75 G C 0.016 174.931 174.900 0.026 0.000 0.977 75 G CA 0.342 45.435 45.100 -0.013 0.000 0.641 75 G HN 0.856 nan 8.290 nan 0.000 0.533 76 K N 0.885 121.213 120.400 -0.120 0.000 2.448 76 K HA 0.415 4.734 4.320 -0.002 0.000 0.278 76 K C 0.860 177.447 176.600 -0.021 0.000 1.009 76 K CA -0.386 55.770 56.287 -0.219 0.000 0.995 76 K CB 0.520 32.711 32.500 -0.515 0.000 0.917 76 K HN 0.064 nan 8.250 nan 0.000 0.481 77 V N 6.115 126.027 119.914 -0.004 0.000 2.529 77 V HA -0.026 4.093 4.120 -0.002 0.000 0.292 77 V C 1.084 177.075 176.094 -0.172 0.000 1.028 77 V CA 0.275 62.500 62.300 -0.126 0.000 1.074 77 V CB 0.994 32.742 31.823 -0.124 0.000 0.958 77 V HN 0.835 nan 8.190 nan 0.000 0.481 78 K N 2.099 122.360 120.400 -0.231 0.000 2.313 78 K HA 0.262 4.581 4.320 -0.002 0.000 0.197 78 K C 0.367 176.862 176.600 -0.175 0.000 1.061 78 K CA 0.372 56.556 56.287 -0.172 0.000 0.980 78 K CB 0.793 33.206 32.500 -0.145 0.000 0.888 78 K HN 0.595 nan 8.250 nan 0.000 0.502 79 S N 1.501 117.056 115.700 -0.243 0.000 2.547 79 S HA 0.449 4.918 4.470 -0.002 0.000 0.281 79 S C -2.740 171.708 174.600 -0.252 0.000 1.118 79 S CA -1.179 56.900 58.200 -0.203 0.000 0.947 79 S CB 2.605 65.709 63.200 -0.160 0.000 1.053 79 S HN -0.129 nan 8.310 nan 0.000 0.482 80 P HA 0.194 nan 4.420 nan 0.000 0.272 80 P C -1.856 175.304 177.300 -0.234 0.000 1.254 80 P CA -1.093 61.878 63.100 -0.214 0.000 0.795 80 P CB 0.003 31.610 31.700 -0.155 0.000 1.022 81 P HA 0.102 nan 4.420 nan 0.000 0.229 81 P C -1.794 175.205 177.300 -0.502 0.000 1.160 81 P CA 0.885 63.704 63.100 -0.468 0.000 0.777 81 P CB -1.504 29.746 31.700 -0.751 0.000 0.814 82 P HA -0.020 nan 4.420 nan 0.000 0.271 82 P C 0.811 178.057 177.300 -0.091 0.000 1.233 82 P CA 0.204 63.216 63.100 -0.147 0.000 0.789 82 P CB 0.225 31.883 31.700 -0.071 0.000 0.951 83 C N -2.146 117.179 119.300 0.042 0.000 3.981 83 C HA 0.313 4.772 4.460 -0.002 0.000 0.306 83 C C -0.310 174.737 174.990 0.095 0.000 2.005 83 C CA -0.372 58.667 59.018 0.036 0.000 1.655 83 C CB -0.563 27.186 27.740 0.016 0.000 3.164 83 C HN 0.328 nan 8.230 nan 0.000 0.554 84 E N 3.158 123.454 120.200 0.161 0.000 2.183 84 E HA 0.558 4.907 4.350 -0.002 0.000 0.271 84 E C -2.653 174.081 176.600 0.223 0.000 0.919 84 E CA -1.701 54.795 56.400 0.160 0.000 0.781 84 E CB 2.211 31.991 29.700 0.133 0.000 1.140 84 E HN 0.372 nan 8.360 nan 0.000 0.402 85 P HA 0.235 nan 4.420 nan 0.000 0.276 85 P C -0.059 177.276 177.300 0.057 0.000 1.244 85 P CA -0.468 62.731 63.100 0.166 0.000 0.801 85 P CB 0.971 32.752 31.700 0.135 0.000 1.006 86 L N 1.206 122.401 121.223 -0.047 0.000 2.426 86 L HA 0.223 4.562 4.340 -0.002 0.000 0.271 86 L C 1.258 178.099 176.870 -0.047 0.000 1.169 86 L CA -0.389 54.370 54.840 -0.136 0.000 0.836 86 L CB -0.184 41.728 42.059 -0.244 0.000 1.112 86 L HN 0.294 nan 8.230 nan 0.000 0.465 87 K N 1.983 122.353 120.400 -0.049 0.000 2.448 87 K HA 0.220 4.539 4.320 -0.002 0.000 0.278 87 K C -0.489 176.054 176.600 -0.096 0.000 1.009 87 K CA -0.157 56.061 56.287 -0.115 0.000 0.995 87 K CB 0.822 33.219 32.500 -0.171 0.000 0.917 87 K HN 0.454 nan 8.250 nan 0.000 0.481 88 V N 0.789 120.611 119.914 -0.154 0.000 2.715 88 V HA 0.524 4.643 4.120 -0.002 0.000 0.310 88 V C -1.178 174.804 176.094 -0.186 0.000 1.054 88 V CA -1.021 61.261 62.300 -0.029 0.000 0.928 88 V CB 0.987 32.842 31.823 0.052 0.000 1.007 88 V HN 0.542 nan 8.190 nan 0.000 0.437 89 Y N 2.289 122.596 120.300 0.011 0.000 2.446 89 Y HA 0.687 5.236 4.550 -0.002 0.000 0.345 89 Y C -2.439 173.427 175.900 -0.057 0.000 0.984 89 Y CA -2.525 55.528 58.100 -0.078 0.000 1.058 89 Y CB 2.320 40.665 38.460 -0.191 0.000 1.220 89 Y HN 0.495 nan 8.280 nan 0.000 0.455 90 P HA 0.188 nan 4.420 nan 0.000 0.269 90 P C -0.874 176.520 177.300 0.156 0.000 1.209 90 P CA 0.202 63.358 63.100 0.092 0.000 0.776 90 P CB 0.887 32.585 31.700 -0.004 0.000 0.876 91 I N 1.910 122.675 120.570 0.325 0.000 2.686 91 I HA 0.547 4.716 4.170 -0.002 0.000 0.295 91 I C -0.642 175.595 176.117 0.200 0.000 1.114 91 I CA -1.056 60.395 61.300 0.252 0.000 1.038 91 I CB 1.994 40.045 38.000 0.086 0.000 1.238 91 I HN 0.191 nan 8.210 nan 0.000 0.420 92 R N 6.968 127.521 120.500 0.089 0.000 2.574 92 R HA 0.606 4.945 4.340 -0.002 0.000 0.288 92 R C -1.863 174.360 176.300 -0.128 0.000 1.004 92 R CA -0.544 55.470 56.100 -0.144 0.000 0.895 92 R CB 1.644 31.650 30.300 -0.490 0.000 1.191 92 R HN 0.593 nan 8.270 nan 0.000 0.444 93 I N 3.696 124.183 120.570 -0.139 0.000 2.297 93 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 93 I C -0.348 175.692 176.117 -0.128 0.000 1.033 93 I CA -0.141 61.069 61.300 -0.150 0.000 1.253 93 I CB 1.531 39.448 38.000 -0.140 0.000 1.396 93 I HN 0.519 nan 8.210 nan 0.000 0.476 94 E N 5.321 125.447 120.200 -0.123 0.000 2.141 94 E HA 0.471 4.819 4.350 -0.002 0.000 0.259 94 E C 0.578 177.128 176.600 -0.084 0.000 0.883 94 E CA -0.227 56.114 56.400 -0.098 0.000 0.744 94 E CB 1.630 31.274 29.700 -0.093 0.000 1.150 94 E HN 0.843 nan 8.360 nan 0.000 0.420 95 G N 3.973 112.731 108.800 -0.070 0.000 2.565 95 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.295 95 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.295 95 G C 0.766 175.625 174.900 -0.069 0.000 1.165 95 G CA 0.503 45.568 45.100 -0.058 0.000 0.977 95 G HN 0.637 nan 8.290 nan 0.000 0.546 96 R N 1.237 121.696 120.500 -0.067 0.000 2.359 96 R HA 0.255 4.594 4.340 -0.002 0.000 0.231 96 R C -0.776 175.455 176.300 -0.114 0.000 0.913 96 R CA 0.616 56.669 56.100 -0.078 0.000 1.075 96 R CB 0.112 30.381 30.300 -0.050 0.000 1.087 96 R HN 0.382 nan 8.270 nan 0.000 0.515 97 D N 1.637 121.967 120.400 -0.117 0.000 2.232 97 D HA 0.184 4.823 4.640 -0.002 0.000 0.242 97 D C -0.627 175.564 176.300 -0.183 0.000 1.093 97 D CA -0.525 53.400 54.000 -0.126 0.000 0.845 97 D CB 2.491 43.242 40.800 -0.082 0.000 1.124 97 D HN -0.162 nan 8.370 nan 0.000 0.467 98 V N 3.821 123.596 119.914 -0.232 0.000 2.368 98 V HA 0.223 4.342 4.120 -0.002 0.000 0.266 98 V C 0.343 176.357 176.094 -0.133 0.000 1.045 98 V CA -0.521 61.616 62.300 -0.272 0.000 0.899 98 V CB 0.377 31.951 31.823 -0.415 0.000 1.006 98 V HN 0.298 nan 8.190 nan 0.000 0.470 99 L N 5.805 126.984 121.223 -0.072 0.000 2.322 99 L HA 0.725 5.064 4.340 -0.002 0.000 0.279 99 L C -0.521 176.388 176.870 0.065 0.000 1.036 99 L CA -0.768 54.086 54.840 0.024 0.000 0.807 99 L CB 1.861 43.976 42.059 0.092 0.000 1.226 99 L HN 0.295 nan 8.230 nan 0.000 0.433 100 V N 0.845 120.689 119.914 -0.117 0.000 2.656 100 V HA 0.197 4.316 4.120 -0.002 0.000 0.307 100 V C -0.548 175.175 176.094 -0.618 0.000 1.051 100 V CA -0.592 61.433 62.300 -0.458 0.000 0.893 100 V CB 2.296 33.489 31.823 -1.050 0.000 0.999 100 V HN 0.654 nan 8.190 nan 0.000 0.426 101 D N 3.136 123.029 120.400 -0.844 0.000 2.470 101 D HA 0.207 4.846 4.640 -0.002 0.000 0.226 101 D C 0.776 176.908 176.300 -0.281 0.000 1.196 101 D CA -0.102 53.464 54.000 -0.723 0.000 0.979 101 D CB 0.174 40.294 40.800 -1.134 0.000 1.059 101 D HN 0.414 nan 8.370 nan 0.000 0.515 102 F N 0.760 120.651 119.950 -0.098 0.000 2.494 102 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 102 F C 2.234 178.146 175.800 0.187 0.000 1.106 102 F CA 0.563 58.590 58.000 0.045 0.000 1.452 102 F CB 0.117 39.144 39.000 0.044 0.000 1.085 102 F HN 0.227 nan 8.300 nan 0.000 0.569 103 S N -0.771 115.063 115.700 0.223 0.000 2.572 103 S HA 0.251 4.720 4.470 -0.002 0.000 0.228 103 S C 1.482 176.117 174.600 0.057 0.000 0.963 103 S CA 0.185 58.471 58.200 0.143 0.000 0.939 103 S CB -0.007 63.255 63.200 0.103 0.000 0.804 103 S HN 0.400 nan 8.310 nan 0.000 0.480 104 R N 0.945 121.459 120.500 0.023 0.000 2.690 104 R HA 0.759 5.098 4.340 -0.002 0.000 0.419 104 R C 0.296 176.507 176.300 -0.149 0.000 1.090 104 R CA 0.136 56.198 56.100 -0.063 0.000 1.064 104 R CB -0.809 29.423 30.300 -0.113 0.000 1.391 104 R HN 0.372 nan 8.270 nan 0.000 0.586 105 A N 0.500 123.160 122.820 -0.266 0.000 2.531 105 A HA 0.650 4.969 4.320 -0.002 0.000 0.236 105 A C 0.748 178.152 177.584 -0.299 0.000 1.062 105 A CA 0.612 52.285 52.037 -0.607 0.000 0.760 105 A CB 0.042 18.584 19.000 -0.764 0.000 0.995 105 A HN 1.579 nan 8.150 nan 0.000 0.501 106 A N 1.828 124.488 122.820 -0.266 0.000 2.423 106 A HA 0.765 5.084 4.320 -0.002 0.000 0.304 106 A C -0.780 176.747 177.584 -0.094 0.000 1.104 106 A CA -0.580 51.380 52.037 -0.128 0.000 0.757 106 A CB 1.121 20.078 19.000 -0.071 0.000 1.313 106 A HN 0.850 nan 8.150 nan 0.000 0.423 107 L N 2.142 123.341 121.223 -0.040 0.000 2.349 107 L HA 0.336 4.675 4.340 -0.002 0.000 0.278 107 L C 1.472 178.370 176.870 0.047 0.000 0.996 107 L CA -0.703 54.141 54.840 0.008 0.000 0.825 107 L CB 1.625 43.687 42.059 0.005 0.000 1.243 107 L HN 1.102 nan 8.230 nan 0.000 0.412 108 H N 3.389 122.453 119.070 -0.010 0.000 2.394 108 H HA -0.089 4.466 4.556 -0.002 0.000 0.297 108 H C 0.150 175.480 175.328 0.004 0.000 1.113 108 H CA 1.546 57.594 56.048 0.001 0.000 1.277 108 H CB 0.582 30.349 29.762 0.009 0.000 1.370 108 H HN 0.710 nan 8.280 nan 0.000 0.506 109 A N 0.000 122.864 122.820 0.073 0.000 2.254 109 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 109 A CA 0.000 52.051 52.037 0.024 0.000 0.836 109 A CB 0.000 19.061 19.000 0.101 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486