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 2e4q_1_A 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 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.139 62.100 0.065 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 F N 2.213 122.154 119.950 -0.016 0.000 2.396 3 F HA 0.556 5.084 4.527 0.001 0.000 0.343 3 F C 1.239 177.017 175.800 -0.036 0.000 1.104 3 F CA -0.080 57.895 58.000 -0.041 0.000 1.161 3 F CB 1.339 40.304 39.000 -0.058 0.000 1.146 3 F HN 0.355 nan 8.300 nan 0.000 0.522 4 T N 3.683 118.303 114.554 0.109 0.000 2.823 4 T HA 0.207 4.558 4.350 0.002 0.000 0.279 4 T C -0.400 174.357 174.700 0.094 0.000 0.998 4 T CA -0.988 61.152 62.100 0.066 0.000 0.994 4 T CB 1.261 70.114 68.868 -0.025 0.000 0.960 4 T HN 0.427 nan 8.240 nan 0.000 0.448 5 K N 1.985 122.419 120.400 0.056 0.000 2.416 5 K HA 0.358 4.679 4.320 0.002 0.000 0.283 5 K C 0.759 177.399 176.600 0.067 0.000 1.037 5 K CA -0.176 56.133 56.287 0.036 0.000 0.995 5 K CB 0.309 32.813 32.500 0.007 0.000 0.938 5 K HN 0.700 nan 8.250 nan 0.000 0.475 6 A N 4.114 126.971 122.820 0.062 0.000 1.993 6 A HA 0.157 4.479 4.320 0.002 0.000 0.207 6 A C 0.244 177.854 177.584 0.042 0.000 1.224 6 A CA 0.781 52.883 52.037 0.109 0.000 0.749 6 A CB -0.207 18.866 19.000 0.121 0.000 0.884 6 A HN 0.949 nan 8.150 nan 0.000 0.467 7 C N -2.689 116.609 119.300 -0.003 0.000 3.211 7 C HA 0.690 5.151 4.460 0.002 0.000 0.350 7 C C -0.245 174.717 174.990 -0.047 0.000 1.413 7 C CA -0.222 58.787 59.018 -0.014 0.000 1.203 7 C CB 0.837 28.576 27.740 -0.001 0.000 1.506 7 C HN 0.832 nan 8.230 nan 0.000 0.448 8 S N 0.398 116.078 115.700 -0.034 0.000 2.638 8 S HA 0.613 5.084 4.470 0.002 0.000 0.298 8 S C 1.047 175.625 174.600 -0.038 0.000 1.111 8 S CA 0.010 58.180 58.200 -0.050 0.000 1.027 8 S CB 1.345 64.529 63.200 -0.025 0.000 1.064 8 S HN 2.300 nan 8.310 nan 0.000 0.525 9 V N -1.316 118.558 119.914 -0.067 0.000 2.469 9 V HA -0.138 3.983 4.120 0.002 0.000 0.251 9 V C 1.413 177.594 176.094 0.146 0.000 1.064 9 V CA 1.941 64.253 62.300 0.020 0.000 1.066 9 V CB -1.021 30.806 31.823 0.006 0.000 0.667 9 V HN 0.872 nan 8.190 nan 0.000 0.461 10 D N 0.188 120.634 120.400 0.076 0.000 2.363 10 D HA -0.054 4.588 4.640 0.002 0.000 0.220 10 D C 2.003 178.345 176.300 0.069 0.000 0.994 10 D CA 0.912 54.957 54.000 0.076 0.000 0.890 10 D CB 0.115 40.943 40.800 0.046 0.000 0.906 10 D HN 0.677 nan 8.370 nan 0.000 0.530 11 E N 0.119 120.359 120.200 0.067 0.000 2.358 11 E HA -0.025 4.326 4.350 0.002 0.000 0.195 11 E C 0.235 176.881 176.600 0.077 0.000 1.010 11 E CA 0.375 56.809 56.400 0.056 0.000 0.856 11 E CB 0.733 30.455 29.700 0.037 0.000 0.795 11 E HN 0.026 nan 8.360 nan 0.000 0.504 12 V N 2.199 122.195 119.914 0.137 0.000 2.383 12 V HA 0.230 4.351 4.120 0.002 0.000 0.261 12 V C -2.554 173.603 176.094 0.104 0.000 0.987 12 V CA -1.831 60.551 62.300 0.137 0.000 0.853 12 V CB 0.486 32.447 31.823 0.229 0.000 1.095 12 V HN -0.060 nan 8.190 nan 0.000 0.461 13 P HA 0.271 nan 4.420 nan 0.000 0.272 13 P C -2.650 174.640 177.300 -0.015 0.000 1.230 13 P CA -1.499 61.621 63.100 0.035 0.000 0.788 13 P CB -0.152 31.571 31.700 0.039 0.000 0.949 14 P HA 0.025 nan 4.420 nan 0.000 0.264 14 P C 0.960 178.251 177.300 -0.014 0.000 1.183 14 P CA 1.527 64.596 63.100 -0.053 0.000 0.763 14 P CB -0.127 31.553 31.700 -0.033 0.000 0.807 15 G N 0.960 109.751 108.800 -0.014 0.000 2.176 15 G HA2 -0.174 3.787 3.960 0.002 0.000 0.253 15 G HA3 -0.174 3.787 3.960 0.002 0.000 0.253 15 G C 0.078 175.001 174.900 0.038 0.000 0.979 15 G CA -0.235 44.864 45.100 -0.001 0.000 0.641 15 G HN 0.511 nan 8.290 nan 0.000 0.530 16 E N -0.192 120.039 120.200 0.052 0.000 2.249 16 E HA 0.832 5.183 4.350 0.002 0.000 0.263 16 E C 0.217 176.868 176.600 0.084 0.000 0.950 16 E CA 0.059 56.502 56.400 0.072 0.000 0.827 16 E CB 1.978 31.708 29.700 0.050 0.000 1.220 16 E HN 0.912 nan 8.360 nan 0.000 0.411 17 A N 0.874 123.719 122.820 0.041 0.000 2.430 17 A HA 0.796 5.118 4.320 0.002 0.000 0.300 17 A C -1.507 175.997 177.584 -0.133 0.000 1.124 17 A CA -0.568 51.389 52.037 -0.133 0.000 0.766 17 A CB 1.288 20.179 19.000 -0.182 0.000 1.328 17 A HN 0.353 nan 8.150 nan 0.000 0.424 18 L N 0.004 121.096 121.223 -0.218 0.000 2.482 18 L HA 0.454 4.795 4.340 0.002 0.000 0.263 18 L C -0.482 176.293 176.870 -0.159 0.000 0.957 18 L CA -0.077 54.686 54.840 -0.128 0.000 0.836 18 L CB 2.225 44.251 42.059 -0.054 0.000 1.324 18 L HN 0.852 nan 8.230 nan 0.000 0.406 19 Q N 3.443 123.173 119.800 -0.116 0.000 2.267 19 Q HA 0.661 5.002 4.340 0.002 0.000 0.255 19 Q C -1.070 174.894 176.000 -0.060 0.000 0.923 19 Q CA -0.574 55.167 55.803 -0.103 0.000 0.925 19 Q CB 1.432 30.109 28.738 -0.101 0.000 1.195 19 Q HN 0.662 nan 8.270 nan 0.000 0.417 20 V N -0.010 119.885 119.914 -0.032 0.000 3.113 20 V HA 0.874 4.995 4.120 0.002 0.000 0.316 20 V C -0.779 175.321 176.094 0.010 0.000 1.125 20 V CA -0.797 61.513 62.300 0.016 0.000 1.026 20 V CB 2.019 33.903 31.823 0.101 0.000 1.080 20 V HN 0.675 nan 8.190 nan 0.000 0.444 21 S N 0.090 115.763 115.700 -0.046 0.000 2.546 21 S HA 0.615 5.086 4.470 0.002 0.000 0.272 21 S C -1.448 172.954 174.600 -0.329 0.000 1.140 21 S CA -0.440 57.674 58.200 -0.144 0.000 0.920 21 S CB 0.977 64.109 63.200 -0.113 0.000 1.083 21 S HN 1.237 nan 8.310 nan 0.000 0.476 22 H N 2.916 121.603 119.070 -0.638 0.000 2.947 22 H HA 0.263 4.820 4.556 0.002 0.000 0.354 22 H C -0.448 174.630 175.328 -0.417 0.000 1.085 22 H CA -0.189 55.407 56.048 -0.753 0.000 1.253 22 H CB 1.308 30.072 29.762 -1.663 0.000 1.757 22 H HN 0.830 nan 8.280 nan 0.000 0.523 23 D N 2.115 122.085 120.400 -0.715 0.000 3.608 23 D HA -0.281 4.360 4.640 0.002 0.000 0.152 23 D C 1.205 177.370 176.300 -0.225 0.000 0.971 23 D CA 2.016 55.772 54.000 -0.408 0.000 1.072 23 D CB -1.119 39.496 40.800 -0.308 0.000 0.507 23 D HN 0.644 nan 8.370 nan 0.000 0.520 24 A N 0.304 123.043 122.820 -0.135 0.000 2.167 24 A HA 0.020 4.341 4.320 0.002 0.000 0.214 24 A C 0.904 178.450 177.584 -0.064 0.000 1.151 24 A CA 1.141 53.128 52.037 -0.084 0.000 0.735 24 A CB -0.108 18.865 19.000 -0.046 0.000 0.802 24 A HN 0.361 nan 8.150 nan 0.000 0.467 25 Q N 0.882 120.644 119.800 -0.064 0.000 2.278 25 Q HA 0.343 4.684 4.340 0.002 0.000 0.257 25 Q C -0.792 175.196 176.000 -0.020 0.000 0.928 25 Q CA -0.454 55.350 55.803 0.001 0.000 0.932 25 Q CB 1.373 30.166 28.738 0.091 0.000 1.221 25 Q HN 0.109 nan 8.270 nan 0.000 0.434 26 K N 1.992 122.388 120.400 -0.006 0.000 2.183 26 K HA 0.513 4.835 4.320 0.002 0.000 0.274 26 K C -0.878 175.714 176.600 -0.015 0.000 1.009 26 K CA -0.513 55.761 56.287 -0.022 0.000 0.888 26 K CB 1.685 34.161 32.500 -0.041 0.000 1.078 26 K HN 0.316 nan 8.250 nan 0.000 0.459 27 V N 1.380 121.277 119.914 -0.029 0.000 2.709 27 V HA 0.464 4.586 4.120 0.002 0.000 0.308 27 V C -0.545 175.489 176.094 -0.101 0.000 1.062 27 V CA -1.172 61.070 62.300 -0.097 0.000 0.901 27 V CB 1.941 33.633 31.823 -0.218 0.000 1.003 27 V HN 0.852 nan 8.190 nan 0.000 0.425 28 A N 5.842 128.593 122.820 -0.116 0.000 2.274 28 A HA 0.835 5.157 4.320 0.002 0.000 0.309 28 A C -0.578 176.777 177.584 -0.381 0.000 1.226 28 A CA -0.332 51.525 52.037 -0.301 0.000 0.853 28 A CB 0.194 18.985 19.000 -0.349 0.000 1.146 28 A HN 0.756 nan 8.150 nan 0.000 0.518 29 I N 2.163 122.490 120.570 -0.406 0.000 2.359 29 I HA 0.440 4.611 4.170 0.002 0.000 0.294 29 I C -0.964 174.908 176.117 -0.408 0.000 0.987 29 I CA -0.177 60.993 61.300 -0.217 0.000 1.225 29 I CB 1.300 39.294 38.000 -0.010 0.000 1.366 29 I HN 0.561 nan 8.210 nan 0.000 0.466 30 F N 4.018 124.058 119.950 0.149 0.000 2.532 30 F HA 0.405 4.933 4.527 0.002 0.000 0.321 30 F C 0.206 175.999 175.800 -0.012 0.000 1.089 30 F CA -0.806 57.248 58.000 0.091 0.000 0.926 30 F CB 1.448 40.523 39.000 0.125 0.000 1.168 30 F HN 0.364 nan 8.300 nan 0.000 0.459 31 N N 2.200 120.898 118.700 -0.003 0.000 2.476 31 N HA 0.393 5.134 4.740 0.002 0.000 0.257 31 N C -1.734 173.713 175.510 -0.105 0.000 0.970 31 N CA -0.251 52.568 53.050 -0.385 0.000 0.938 31 N CB 1.467 39.591 38.487 -0.604 0.000 1.144 31 N HN 0.356 nan 8.380 nan 0.000 0.500 32 V N 3.600 123.518 119.914 0.008 0.000 2.313 32 V HA 0.212 4.333 4.120 0.002 0.000 0.278 32 V C 0.318 176.425 176.094 0.023 0.000 1.017 32 V CA -0.687 61.649 62.300 0.060 0.000 0.823 32 V CB 0.812 32.724 31.823 0.149 0.000 1.010 32 V HN 0.750 nan 8.190 nan 0.000 0.443 33 D N 4.371 124.759 120.400 -0.020 0.000 2.737 33 D HA -0.202 4.439 4.640 0.002 0.000 0.233 33 D C 1.325 177.612 176.300 -0.020 0.000 1.155 33 D CA 2.099 56.093 54.000 -0.011 0.000 0.667 33 D CB -1.060 39.748 40.800 0.013 0.000 1.060 33 D HN 1.357 nan 8.370 nan 0.000 0.427 34 G N -0.782 107.968 108.800 -0.083 0.000 2.195 34 G HA2 -0.309 3.652 3.960 0.002 0.000 0.246 34 G HA3 -0.309 3.652 3.960 0.002 0.000 0.246 34 G C 0.118 174.985 174.900 -0.055 0.000 0.984 34 G CA 0.349 45.416 45.100 -0.056 0.000 0.633 34 G HN 0.534 nan 8.290 nan 0.000 0.525 35 E N -0.342 119.793 120.200 -0.109 0.000 2.191 35 E HA 0.642 4.993 4.350 0.002 0.000 0.278 35 E C -0.799 175.557 176.600 -0.406 0.000 0.972 35 E CA -0.773 55.536 56.400 -0.152 0.000 0.804 35 E CB 1.055 30.697 29.700 -0.097 0.000 1.110 35 E HN 0.144 nan 8.360 nan 0.000 0.394 36 F N 2.047 121.728 119.950 -0.449 0.000 2.422 36 F HA 0.482 5.010 4.527 0.002 0.000 0.333 36 F C -0.347 175.069 175.800 -0.639 0.000 1.095 36 F CA -0.439 57.368 58.000 -0.321 0.000 1.038 36 F CB 0.793 39.699 39.000 -0.158 0.000 1.156 36 F HN 0.344 nan 8.300 nan 0.000 0.483 37 F N 1.258 121.368 119.950 0.266 0.000 2.576 37 F HA 0.755 5.283 4.527 0.002 0.000 0.313 37 F C -0.342 175.627 175.800 0.282 0.000 1.078 37 F CA -1.067 57.080 58.000 0.245 0.000 0.921 37 F CB 1.962 41.088 39.000 0.210 0.000 1.232 37 F HN 0.476 nan 8.300 nan 0.000 0.459 38 A N 1.382 124.441 122.820 0.398 0.000 2.374 38 A HA 0.829 5.151 4.320 0.002 0.000 0.305 38 A C -0.574 177.228 177.584 0.363 0.000 1.053 38 A CA -0.493 51.708 52.037 0.274 0.000 0.726 38 A CB 1.311 20.361 19.000 0.083 0.000 1.229 38 A HN 0.811 nan 8.150 nan 0.000 0.431 39 T N -0.573 114.191 114.554 0.350 0.000 2.838 39 T HA 0.621 4.972 4.350 0.002 0.000 0.292 39 T C -0.140 174.752 174.700 0.319 0.000 1.113 39 T CA -0.695 61.623 62.100 0.364 0.000 1.008 39 T CB 0.986 70.031 68.868 0.295 0.000 1.259 39 T HN 1.023 nan 8.240 nan 0.000 0.520 40 Q N 0.617 120.613 119.800 0.326 0.000 2.428 40 Q HA 0.136 4.477 4.340 0.002 0.000 0.276 40 Q C -0.019 176.040 176.000 0.099 0.000 1.059 40 Q CA -0.084 55.859 55.803 0.234 0.000 0.923 40 Q CB 0.385 29.221 28.738 0.163 0.000 1.283 40 Q HN 0.739 nan 8.270 nan 0.000 0.447 41 D N 1.175 121.605 120.400 0.049 0.000 2.249 41 D HA -0.081 4.560 4.640 0.002 0.000 0.205 41 D C -0.114 176.192 176.300 0.009 0.000 0.962 41 D CA 0.688 54.693 54.000 0.009 0.000 0.860 41 D CB 0.371 41.148 40.800 -0.038 0.000 0.955 41 D HN 0.570 nan 8.370 nan 0.000 0.505 42 Q N 0.700 120.509 119.800 0.016 0.000 2.286 42 Q HA 0.115 4.457 4.340 0.002 0.000 0.267 42 Q C -0.318 175.704 176.000 0.036 0.000 1.028 42 Q CA -0.437 55.387 55.803 0.034 0.000 0.901 42 Q CB 1.356 30.120 28.738 0.043 0.000 1.183 42 Q HN 0.259 nan 8.270 nan 0.000 0.392 43 C N 3.246 122.624 119.300 0.130 0.000 2.642 43 C HA 0.027 4.488 4.460 0.002 0.000 0.420 43 C C 2.070 177.198 174.990 0.229 0.000 1.349 43 C CA 0.357 59.504 59.018 0.215 0.000 1.821 43 C CB -0.223 27.776 27.740 0.433 0.000 2.637 43 C HN 1.006 nan 8.230 nan 0.000 0.605 44 T N 1.605 116.328 114.554 0.282 0.000 3.118 44 T HA -0.097 4.255 4.350 0.002 0.000 0.260 44 T C 1.546 176.434 174.700 0.313 0.000 1.139 44 T CA 1.624 63.883 62.100 0.264 0.000 1.085 44 T CB -0.574 68.453 68.868 0.265 0.000 0.934 44 T HN 0.945 nan 8.240 nan 0.000 0.518 45 H N 1.358 120.591 119.070 0.272 0.000 2.268 45 H HA 0.136 4.693 4.556 0.002 0.000 0.304 45 H C 2.052 177.474 175.328 0.157 0.000 1.064 45 H CA 1.417 57.573 56.048 0.180 0.000 1.316 45 H CB -0.221 29.647 29.762 0.177 0.000 1.386 45 H HN 0.504 nan 8.280 nan 0.000 0.496 46 G N -1.279 107.534 108.800 0.021 0.000 3.528 46 G HA2 0.150 4.111 3.960 0.002 0.000 0.266 46 G HA3 0.150 4.111 3.960 0.002 0.000 0.266 46 G C -0.149 174.829 174.900 0.129 0.000 1.004 46 G CA 0.208 45.269 45.100 -0.064 0.000 0.853 46 G HN 0.558 nan 8.290 nan 0.000 0.501 47 E N -1.508 118.801 120.200 0.183 0.000 3.628 47 E HA -0.168 4.183 4.350 0.002 0.000 0.309 47 E C 0.354 177.083 176.600 0.216 0.000 0.839 47 E CA 0.296 56.795 56.400 0.164 0.000 1.123 47 E CB -1.428 28.333 29.700 0.101 0.000 1.568 47 E HN 0.651 nan 8.360 nan 0.000 0.440 48 W N 1.907 123.260 121.300 0.088 0.000 2.209 48 W HA 0.142 4.804 4.660 0.002 0.000 0.344 48 W C 0.801 177.370 176.519 0.084 0.000 1.285 48 W CA 0.806 58.201 57.345 0.083 0.000 1.267 48 W CB 0.774 30.295 29.460 0.101 0.000 1.167 48 W HN -0.010 nan 8.180 nan 0.000 0.574 49 S N 4.822 120.152 115.700 -0.617 0.000 2.498 49 S HA 0.051 4.523 4.470 0.002 0.000 0.281 49 S C 1.175 175.676 174.600 -0.165 0.000 1.265 49 S CA -0.370 57.589 58.200 -0.401 0.000 1.071 49 S CB 0.368 63.268 63.200 -0.500 0.000 0.894 49 S HN 0.540 nan 8.310 nan 0.000 0.491 50 L N 4.460 125.717 121.223 0.057 0.000 2.465 50 L HA -0.011 4.331 4.340 0.002 0.000 0.224 50 L C 2.212 179.196 176.870 0.190 0.000 1.145 50 L CA 0.553 55.528 54.840 0.224 0.000 0.834 50 L CB -0.270 41.971 42.059 0.303 0.000 0.944 50 L HN 0.587 nan 8.230 nan 0.000 0.451 51 S N -1.126 114.586 115.700 0.021 0.000 2.527 51 S HA -0.050 4.422 4.470 0.002 0.000 0.222 51 S C 0.771 175.368 174.600 -0.004 0.000 0.985 51 S CA 0.202 58.383 58.200 -0.031 0.000 0.921 51 S CB -0.040 63.083 63.200 -0.128 0.000 0.772 51 S HN 0.255 nan 8.310 nan 0.000 0.529 52 E N 1.038 121.213 120.200 -0.042 0.000 2.014 52 E HA 0.471 4.822 4.350 0.002 0.000 0.275 52 E C 0.748 177.474 176.600 0.210 0.000 0.997 52 E CA 0.038 56.420 56.400 -0.030 0.000 0.804 52 E CB -0.012 29.495 29.700 -0.322 0.000 1.090 52 E HN 0.187 nan 8.360 nan 0.000 0.401 53 G N 3.374 112.293 108.800 0.199 0.000 2.168 53 G HA2 -0.266 3.696 3.960 0.002 0.000 0.257 53 G HA3 -0.266 3.696 3.960 0.002 0.000 0.257 53 G C 0.519 175.582 174.900 0.271 0.000 0.997 53 G CA 0.088 45.330 45.100 0.237 0.000 0.708 53 G HN 0.819 nan 8.290 nan 0.000 0.520 54 G N -0.322 108.647 108.800 0.281 0.000 2.365 54 G HA2 0.457 4.418 3.960 0.002 0.000 0.293 54 G HA3 0.457 4.418 3.960 0.002 0.000 0.293 54 G C -0.053 175.037 174.900 0.316 0.000 1.128 54 G CA -0.354 44.932 45.100 0.310 0.000 0.971 54 G HN 0.531 nan 8.290 nan 0.000 0.422 55 Y N 2.792 123.178 120.300 0.143 0.000 2.425 55 Y HA 0.310 4.862 4.550 0.003 0.000 0.331 55 Y C -0.055 175.908 175.900 0.106 0.000 1.157 55 Y CA -0.845 57.319 58.100 0.106 0.000 1.372 55 Y CB 0.950 39.452 38.460 0.069 0.000 1.253 55 Y HN 0.400 nan 8.280 nan 0.000 0.536 56 L N 6.644 127.591 121.223 -0.460 0.000 2.298 56 L HA 0.318 4.659 4.340 0.002 0.000 0.284 56 L C -1.457 174.921 176.870 -0.821 0.000 1.013 56 L CA -0.331 54.247 54.840 -0.437 0.000 0.824 56 L CB 1.287 43.270 42.059 -0.128 0.000 1.221 56 L HN 0.663 nan 8.230 nan 0.000 0.418 57 D N 4.357 124.415 120.400 -0.569 0.000 2.461 57 D HA 0.584 5.225 4.640 0.002 0.000 0.240 57 D C 0.718 176.885 176.300 -0.220 0.000 1.094 57 D CA 0.865 54.614 54.000 -0.417 0.000 0.868 57 D CB 0.993 41.658 40.800 -0.224 0.000 1.062 57 D HN 0.854 nan 8.370 nan 0.000 0.530 58 G N 4.675 113.372 108.800 -0.173 0.000 2.591 58 G HA2 -0.340 3.621 3.960 0.002 0.000 0.298 58 G HA3 -0.340 3.621 3.960 0.002 0.000 0.298 58 G C 0.572 175.375 174.900 -0.162 0.000 1.195 58 G CA 0.649 45.674 45.100 -0.125 0.000 0.989 58 G HN 0.634 nan 8.290 nan 0.000 0.551 59 D N 0.194 120.485 120.400 -0.182 0.000 2.388 59 D HA 0.371 5.013 4.640 0.002 0.000 0.221 59 D C 0.538 176.660 176.300 -0.298 0.000 1.133 59 D CA 0.221 54.056 54.000 -0.274 0.000 0.831 59 D CB 0.312 40.916 40.800 -0.326 0.000 0.962 59 D HN 0.546 nan 8.370 nan 0.000 0.502 60 V N 1.119 120.892 119.914 -0.235 0.000 2.357 60 V HA 0.273 4.395 4.120 0.002 0.000 0.284 60 V C -0.047 175.927 176.094 -0.200 0.000 1.018 60 V CA -1.145 61.037 62.300 -0.197 0.000 0.841 60 V CB 1.838 33.581 31.823 -0.132 0.000 0.991 60 V HN 0.082 nan 8.190 nan 0.000 0.437 61 V N 5.268 125.066 119.914 -0.193 0.000 2.509 61 V HA 0.476 4.598 4.120 0.002 0.000 0.284 61 V C 0.059 176.193 176.094 0.067 0.000 1.047 61 V CA -0.086 62.157 62.300 -0.095 0.000 0.952 61 V CB 1.617 33.341 31.823 -0.165 0.000 0.988 61 V HN 1.025 nan 8.190 nan 0.000 0.469 62 E N 5.602 125.875 120.200 0.121 0.000 2.158 62 E HA 0.302 4.653 4.350 0.002 0.000 0.271 62 E C -0.792 175.948 176.600 0.233 0.000 0.911 62 E CA -0.705 55.790 56.400 0.157 0.000 0.767 62 E CB 1.361 31.157 29.700 0.160 0.000 1.120 62 E HN 0.910 nan 8.360 nan 0.000 0.405 63 C N 4.148 123.601 119.300 0.255 0.000 2.648 63 C HA 0.076 4.537 4.460 0.002 0.000 0.419 63 C C 2.125 177.225 174.990 0.184 0.000 1.352 63 C CA 0.491 59.700 59.018 0.317 0.000 1.816 63 C CB -0.337 27.618 27.740 0.359 0.000 2.598 63 C HN 0.919 nan 8.230 nan 0.000 0.598 64 S N 4.290 120.113 115.700 0.205 0.000 2.447 64 S HA -0.122 4.350 4.470 0.002 0.000 0.233 64 S C 1.471 175.910 174.600 -0.268 0.000 1.006 64 S CA 1.121 59.336 58.200 0.025 0.000 0.957 64 S CB -0.260 63.029 63.200 0.149 0.000 0.773 64 S HN 0.798 nan 8.310 nan 0.000 0.507 65 L N 1.178 122.096 121.223 -0.510 0.000 2.034 65 L HA 0.194 4.535 4.340 0.002 0.000 0.203 65 L C 1.318 177.688 176.870 -0.832 0.000 1.074 65 L CA 1.828 56.149 54.840 -0.865 0.000 0.748 65 L CB -0.485 40.918 42.059 -1.093 0.000 0.905 65 L HN 0.478 nan 8.230 nan 0.000 0.439 66 H N -3.038 116.003 119.070 -0.049 0.000 2.649 66 H HA 0.327 4.884 4.556 0.002 0.000 0.258 66 H C 0.009 175.308 175.328 -0.047 0.000 1.165 66 H CA -0.075 55.952 56.048 -0.035 0.000 1.006 66 H CB 0.334 30.091 29.762 -0.009 0.000 1.743 66 H HN -0.008 nan 8.280 nan 0.000 0.609 67 M N -0.369 119.243 119.600 0.021 0.000 2.872 67 M HA -0.144 4.337 4.480 0.002 0.000 0.200 67 M C 0.915 177.211 176.300 -0.007 0.000 0.582 67 M CA 0.888 56.198 55.300 0.016 0.000 0.706 67 M CB -1.754 30.846 32.600 -0.001 0.000 2.560 67 M HN 0.482 nan 8.290 nan 0.000 0.476 68 G N 0.943 109.744 108.800 0.003 0.000 2.554 68 G HA2 0.470 4.431 3.960 0.002 0.000 0.238 68 G HA3 0.470 4.431 3.960 0.002 0.000 0.238 68 G C 0.031 174.830 174.900 -0.168 0.000 1.259 68 G CA -0.439 44.590 45.100 -0.118 0.000 0.843 68 G HN 0.369 nan 8.290 nan 0.000 0.582 69 K N 0.016 120.175 120.400 -0.400 0.000 2.426 69 K HA 0.544 4.865 4.320 0.002 0.000 0.251 69 K C -1.562 174.666 176.600 -0.619 0.000 0.941 69 K CA -0.503 55.591 56.287 -0.322 0.000 0.808 69 K CB 2.333 34.730 32.500 -0.170 0.000 1.265 69 K HN 0.394 nan 8.250 nan 0.000 0.432 70 F N 0.243 120.162 119.950 -0.052 0.000 2.578 70 F HA 0.297 4.826 4.527 0.002 0.000 0.311 70 F C -0.059 175.652 175.800 -0.148 0.000 1.094 70 F CA -1.026 56.930 58.000 -0.073 0.000 0.923 70 F CB 1.377 40.348 39.000 -0.047 0.000 1.230 70 F HN 0.432 nan 8.300 nan 0.000 0.450 71 C N 3.886 123.207 119.300 0.035 0.000 2.566 71 C HA 0.359 4.820 4.460 0.002 0.000 0.393 71 C C 1.799 176.698 174.990 -0.152 0.000 1.309 71 C CA -0.332 58.628 59.018 -0.097 0.000 1.801 71 C CB -0.590 27.095 27.740 -0.092 0.000 2.493 71 C HN 0.817 nan 8.230 nan 0.000 0.575 72 V N 5.375 125.083 119.914 -0.344 0.000 3.141 72 V HA -0.014 4.107 4.120 0.002 0.000 0.265 72 V C 2.183 178.054 176.094 -0.372 0.000 1.126 72 V CA 1.196 63.248 62.300 -0.413 0.000 1.141 72 V CB -1.001 30.385 31.823 -0.727 0.000 0.743 72 V HN 0.935 nan 8.190 nan 0.000 0.492 73 R N 1.762 121.977 120.500 -0.476 0.000 2.057 73 R HA -0.030 4.312 4.340 0.002 0.000 0.229 73 R C 2.396 178.704 176.300 0.014 0.000 1.136 73 R CA 2.014 57.939 56.100 -0.292 0.000 0.952 73 R CB -0.745 29.388 30.300 -0.279 0.000 0.848 73 R HN 0.746 nan 8.270 nan 0.000 0.430 74 T N -3.528 111.037 114.554 0.020 0.000 3.014 74 T HA 0.237 4.589 4.350 0.002 0.000 0.250 74 T C 1.456 176.269 174.700 0.189 0.000 1.060 74 T CA 0.432 62.619 62.100 0.145 0.000 1.040 74 T CB 0.910 69.811 68.868 0.054 0.000 0.971 74 T HN 0.427 nan 8.240 nan 0.000 0.497 75 G N 2.083 110.943 108.800 0.100 0.000 2.184 75 G HA2 -0.327 3.634 3.960 0.002 0.000 0.264 75 G HA3 -0.327 3.634 3.960 0.002 0.000 0.264 75 G C 0.053 175.068 174.900 0.191 0.000 0.975 75 G CA 0.468 45.636 45.100 0.114 0.000 0.642 75 G HN 0.899 nan 8.290 nan 0.000 0.536 76 K N 0.761 121.247 120.400 0.144 0.000 2.382 76 K HA 0.462 4.783 4.320 0.002 0.000 0.275 76 K C 0.701 177.388 176.600 0.146 0.000 1.009 76 K CA -0.517 55.839 56.287 0.115 0.000 0.970 76 K CB 0.693 33.194 32.500 0.001 0.000 0.934 76 K HN 0.052 nan 8.250 nan 0.000 0.479 77 V N 5.164 125.138 119.914 0.099 0.000 2.572 77 V HA 0.014 4.136 4.120 0.002 0.000 0.291 77 V C 1.020 177.036 176.094 -0.130 0.000 1.039 77 V CA 0.077 62.328 62.300 -0.082 0.000 1.055 77 V CB 1.206 32.968 31.823 -0.101 0.000 0.969 77 V HN 0.856 nan 8.190 nan 0.000 0.482 78 K N 1.756 122.026 120.400 -0.216 0.000 2.399 78 K HA 0.316 4.637 4.320 0.002 0.000 0.196 78 K C 0.173 176.676 176.600 -0.161 0.000 1.103 78 K CA 0.276 56.470 56.287 -0.155 0.000 0.986 78 K CB 1.105 33.527 32.500 -0.130 0.000 0.952 78 K HN 0.612 nan 8.250 nan 0.000 0.541 79 S N 1.233 116.796 115.700 -0.228 0.000 2.533 79 S HA 0.414 4.886 4.470 0.002 0.000 0.271 79 S C -2.802 171.665 174.600 -0.223 0.000 1.143 79 S CA -1.017 57.072 58.200 -0.184 0.000 0.891 79 S CB 2.740 65.851 63.200 -0.150 0.000 1.105 79 S HN -0.109 nan 8.310 nan 0.000 0.468 80 P HA 0.313 nan 4.420 nan 0.000 0.277 80 P C -2.122 175.063 177.300 -0.191 0.000 1.276 80 P CA -1.329 61.668 63.100 -0.172 0.000 0.788 80 P CB -0.170 31.453 31.700 -0.129 0.000 1.114 81 P HA 0.084 nan 4.420 nan 0.000 0.226 81 P C -1.744 175.439 177.300 -0.194 0.000 1.153 81 P CA 0.886 63.781 63.100 -0.343 0.000 0.777 81 P CB -1.749 29.454 31.700 -0.828 0.000 0.794 82 P HA -0.018 nan 4.420 nan 0.000 0.266 82 P C 0.726 178.037 177.300 0.018 0.000 1.193 82 P CA 0.453 63.586 63.100 0.056 0.000 0.770 82 P CB 0.352 32.047 31.700 -0.008 0.000 0.836 83 C N 0.852 120.211 119.300 0.098 0.000 2.478 83 C HA 0.146 4.608 4.460 0.002 0.000 0.397 83 C C 0.835 175.890 174.990 0.108 0.000 1.360 83 C CA 0.325 59.387 59.018 0.072 0.000 2.191 83 C CB -0.347 27.434 27.740 0.069 0.000 2.654 83 C HN 0.586 nan 8.230 nan 0.000 0.548 84 E N 1.673 121.972 120.200 0.164 0.000 2.266 84 E HA 0.297 4.648 4.350 0.002 0.000 0.277 84 E C -2.403 174.343 176.600 0.243 0.000 1.018 84 E CA -1.504 54.993 56.400 0.162 0.000 0.840 84 E CB 0.992 30.768 29.700 0.128 0.000 1.082 84 E HN 0.236 nan 8.360 nan 0.000 0.395 85 P HA 0.028 nan 4.420 nan 0.000 0.272 85 P C -0.585 176.783 177.300 0.112 0.000 1.240 85 P CA -0.043 63.185 63.100 0.214 0.000 0.791 85 P CB 0.526 32.330 31.700 0.173 0.000 0.978 86 L N 0.622 121.857 121.223 0.021 0.000 2.395 86 L HA 0.280 4.622 4.340 0.002 0.000 0.269 86 L C 1.027 177.889 176.870 -0.014 0.000 1.133 86 L CA -0.642 54.150 54.840 -0.080 0.000 0.812 86 L CB 0.083 42.033 42.059 -0.181 0.000 1.125 86 L HN 0.257 nan 8.230 nan 0.000 0.452 87 K N 1.551 121.936 120.400 -0.025 0.000 2.436 87 K HA 0.264 4.585 4.320 0.002 0.000 0.275 87 K C -0.535 176.023 176.600 -0.069 0.000 0.999 87 K CA -0.194 56.037 56.287 -0.093 0.000 0.980 87 K CB 0.923 33.337 32.500 -0.142 0.000 0.919 87 K HN 0.442 nan 8.250 nan 0.000 0.484 88 V N 0.359 120.170 119.914 -0.171 0.000 2.769 88 V HA 0.542 4.664 4.120 0.002 0.000 0.312 88 V C -1.300 174.658 176.094 -0.227 0.000 1.061 88 V CA -0.974 61.300 62.300 -0.043 0.000 0.931 88 V CB 0.969 32.812 31.823 0.032 0.000 1.010 88 V HN 0.561 nan 8.190 nan 0.000 0.433 89 Y N 2.378 122.672 120.300 -0.011 0.000 2.485 89 Y HA 0.741 5.293 4.550 0.003 0.000 0.345 89 Y C -2.402 173.462 175.900 -0.060 0.000 0.998 89 Y CA -2.619 55.432 58.100 -0.082 0.000 1.059 89 Y CB 2.050 40.409 38.460 -0.168 0.000 1.234 89 Y HN 0.508 nan 8.280 nan 0.000 0.461 90 P HA 0.265 nan 4.420 nan 0.000 0.268 90 P C -0.947 176.450 177.300 0.162 0.000 1.205 90 P CA 0.072 63.235 63.100 0.105 0.000 0.771 90 P CB 0.904 32.652 31.700 0.079 0.000 0.858 91 I N 1.348 122.055 120.570 0.229 0.000 2.692 91 I HA 0.525 4.696 4.170 0.002 0.000 0.293 91 I C -1.203 174.961 176.117 0.078 0.000 1.200 91 I CA -0.888 60.507 61.300 0.158 0.000 1.036 91 I CB 1.928 39.963 38.000 0.058 0.000 1.258 91 I HN 0.205 nan 8.210 nan 0.000 0.421 92 R N 7.094 127.590 120.500 -0.007 0.000 2.673 92 R HA 0.654 4.995 4.340 0.002 0.000 0.281 92 R C -1.742 174.438 176.300 -0.200 0.000 0.991 92 R CA -0.726 55.274 56.100 -0.167 0.000 0.896 92 R CB 1.795 31.848 30.300 -0.412 0.000 1.201 92 R HN 0.483 nan 8.270 nan 0.000 0.457 93 I N 2.819 123.263 120.570 -0.211 0.000 2.404 93 I HA 0.334 4.505 4.170 0.002 0.000 0.293 93 I C -0.481 175.528 176.117 -0.181 0.000 0.992 93 I CA -0.502 60.653 61.300 -0.241 0.000 1.149 93 I CB 1.747 39.597 38.000 -0.251 0.000 1.315 93 I HN 0.642 nan 8.210 nan 0.000 0.446 94 E N 4.161 124.262 120.200 -0.164 0.000 2.235 94 E HA 0.522 4.873 4.350 0.002 0.000 0.252 94 E C 0.543 177.081 176.600 -0.103 0.000 0.886 94 E CA -0.420 55.906 56.400 -0.124 0.000 0.767 94 E CB 1.926 31.555 29.700 -0.118 0.000 1.205 94 E HN 0.862 nan 8.360 nan 0.000 0.421 95 G N 3.679 112.429 108.800 -0.084 0.000 2.565 95 G HA2 -0.400 3.561 3.960 0.002 0.000 0.295 95 G HA3 -0.400 3.561 3.960 0.002 0.000 0.295 95 G C 0.606 175.460 174.900 -0.077 0.000 1.165 95 G CA 0.244 45.304 45.100 -0.066 0.000 0.977 95 G HN 0.584 nan 8.290 nan 0.000 0.546 96 R N 1.259 121.717 120.500 -0.071 0.000 2.393 96 R HA 0.229 4.570 4.340 0.002 0.000 0.244 96 R C -0.594 175.641 176.300 -0.109 0.000 0.920 96 R CA 0.012 56.066 56.100 -0.076 0.000 1.076 96 R CB 0.326 30.600 30.300 -0.043 0.000 1.119 96 R HN 0.397 nan 8.270 nan 0.000 0.524 97 D N 0.820 121.148 120.400 -0.121 0.000 2.177 97 D HA 0.195 4.836 4.640 0.002 0.000 0.247 97 D C -0.446 175.737 176.300 -0.195 0.000 1.063 97 D CA -0.297 53.627 54.000 -0.126 0.000 0.867 97 D CB 2.597 43.344 40.800 -0.089 0.000 1.168 97 D HN -0.247 nan 8.370 nan 0.000 0.445 98 V N 3.118 122.910 119.914 -0.203 0.000 2.370 98 V HA 0.368 4.489 4.120 0.002 0.000 0.283 98 V C -0.103 175.911 176.094 -0.132 0.000 1.023 98 V CA -0.656 61.485 62.300 -0.264 0.000 0.857 98 V CB 1.177 32.807 31.823 -0.322 0.000 0.985 98 V HN 0.303 nan 8.190 nan 0.000 0.443 99 L N 5.649 126.815 121.223 -0.096 0.000 2.346 99 L HA 0.752 5.093 4.340 0.002 0.000 0.276 99 L C -0.469 176.464 176.870 0.105 0.000 1.006 99 L CA -0.389 54.467 54.840 0.027 0.000 0.817 99 L CB 2.172 44.263 42.059 0.055 0.000 1.272 99 L HN 0.369 nan 8.230 nan 0.000 0.421 100 V N 0.917 120.812 119.914 -0.030 0.000 2.709 100 V HA 0.343 4.464 4.120 0.002 0.000 0.308 100 V C -1.023 174.717 176.094 -0.591 0.000 1.062 100 V CA -0.643 61.440 62.300 -0.363 0.000 0.901 100 V CB 2.237 33.540 31.823 -0.867 0.000 1.003 100 V HN 0.655 nan 8.190 nan 0.000 0.425 101 D N 2.896 122.820 120.400 -0.792 0.000 2.479 101 D HA 0.288 4.930 4.640 0.002 0.000 0.218 101 D C 0.616 176.713 176.300 -0.338 0.000 1.131 101 D CA -0.221 53.291 54.000 -0.814 0.000 0.916 101 D CB 0.460 40.506 40.800 -1.257 0.000 1.022 101 D HN 0.384 nan 8.370 nan 0.000 0.515 102 F N 1.121 120.979 119.950 -0.153 0.000 2.451 102 F HA -0.120 4.408 4.527 0.002 0.000 0.299 102 F C 2.563 178.448 175.800 0.141 0.000 1.101 102 F CA 0.686 58.694 58.000 0.013 0.000 1.436 102 F CB 0.025 39.002 39.000 -0.039 0.000 1.074 102 F HN 0.347 nan 8.300 nan 0.000 0.553 103 S N -0.279 115.523 115.700 0.171 0.000 2.593 103 S HA -0.007 4.465 4.470 0.002 0.000 0.217 103 S C 1.506 176.127 174.600 0.035 0.000 0.966 103 S CA -0.134 58.130 58.200 0.106 0.000 0.914 103 S CB -0.213 63.017 63.200 0.050 0.000 0.776 103 S HN 0.442 nan 8.310 nan 0.000 0.523 104 R N 1.155 121.654 120.500 -0.003 0.000 2.700 104 R HA 0.522 4.863 4.340 0.002 0.000 0.399 104 R C 0.129 176.306 176.300 -0.205 0.000 1.115 104 R CA -0.121 55.922 56.100 -0.094 0.000 1.058 104 R CB 0.012 30.233 30.300 -0.131 0.000 1.389 104 R HN 0.398 nan 8.270 nan 0.000 0.582 105 A N 0.786 123.413 122.820 -0.322 0.000 2.587 105 A HA 0.381 4.702 4.320 0.002 0.000 0.235 105 A C -0.025 177.343 177.584 -0.361 0.000 1.044 105 A CA 0.781 52.417 52.037 -0.668 0.000 0.754 105 A CB 0.162 18.799 19.000 -0.605 0.000 0.968 105 A HN 0.521 nan 8.150 nan 0.000 0.509 106 A N 1.463 124.064 122.820 -0.365 0.000 2.556 106 A HA 0.785 5.106 4.320 0.002 0.000 0.294 106 A C -1.185 176.268 177.584 -0.218 0.000 1.091 106 A CA -0.484 51.412 52.037 -0.235 0.000 0.704 106 A CB 1.472 20.349 19.000 -0.204 0.000 1.300 106 A HN 1.958 nan 8.150 nan 0.000 0.406 107 L N 1.165 122.282 121.223 -0.178 0.000 2.505 107 L HA 0.476 4.817 4.340 0.002 0.000 0.266 107 L C -0.946 175.861 176.870 -0.106 0.000 0.954 107 L CA -0.214 54.553 54.840 -0.120 0.000 0.852 107 L CB 1.620 43.642 42.059 -0.062 0.000 1.282 107 L HN 0.827 nan 8.230 nan 0.000 0.403 108 H N 3.719 122.787 119.070 -0.005 0.000 2.771 108 H HA 0.647 5.204 4.556 0.002 0.000 0.364 108 H C 0.718 176.053 175.328 0.010 0.000 1.133 108 H CA 1.032 57.083 56.048 0.005 0.000 1.423 108 H CB 1.313 31.083 29.762 0.014 0.000 1.425 108 H HN 1.055 nan 8.280 nan 0.000 0.606 109 A N 0.000 122.927 122.820 0.179 0.000 2.254 109 A HA 0.000 4.321 4.320 0.002 0.000 0.244 109 A CA 0.000 52.099 52.037 0.103 0.000 0.836 109 A CB 0.000 19.053 19.000 0.088 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486