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_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 0.000 174.617 174.700 -0.139 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.875 68.868 0.011 0.000 0.612 3 F N 2.338 122.279 119.950 -0.016 0.000 2.411 3 F HA 0.544 5.062 4.527 -0.015 0.000 0.350 3 F C 1.194 176.982 175.800 -0.020 0.000 1.114 3 F CA -0.196 57.778 58.000 -0.044 0.000 1.135 3 F CB 1.367 40.333 39.000 -0.056 0.000 1.120 3 F HN 0.358 nan 8.300 nan 0.000 0.495 4 T N 3.618 118.243 114.554 0.118 0.000 2.823 4 T HA 0.246 4.587 4.350 -0.016 0.000 0.279 4 T C -0.272 174.520 174.700 0.153 0.000 0.998 4 T CA -1.077 61.112 62.100 0.149 0.000 0.994 4 T CB 1.087 70.078 68.868 0.204 0.000 0.960 4 T HN 0.359 nan 8.240 nan 0.000 0.448 5 K N 1.777 122.244 120.400 0.112 0.000 2.437 5 K HA 0.211 4.522 4.320 -0.016 0.000 0.277 5 K C 0.761 177.429 176.600 0.112 0.000 1.073 5 K CA -0.204 56.126 56.287 0.071 0.000 1.105 5 K CB 0.357 32.880 32.500 0.039 0.000 0.881 5 K HN 0.730 nan 8.250 nan 0.000 0.475 6 A N 3.093 125.958 122.820 0.076 0.000 1.970 6 A HA 0.128 4.438 4.320 -0.016 0.000 0.204 6 A C 0.398 177.995 177.584 0.021 0.000 1.325 6 A CA 0.774 52.876 52.037 0.108 0.000 0.767 6 A CB 0.099 19.154 19.000 0.093 0.000 0.949 6 A HN 0.875 nan 8.150 nan 0.000 0.481 7 C N -3.457 115.816 119.300 -0.045 0.000 3.314 7 C HA 0.763 5.213 4.460 -0.016 0.000 0.344 7 C C -0.289 174.627 174.990 -0.124 0.000 1.461 7 C CA -0.608 58.369 59.018 -0.069 0.000 1.249 7 C CB 0.946 28.650 27.740 -0.059 0.000 1.632 7 C HN 0.242 nan 8.230 nan 0.000 0.452 8 S N 0.330 115.966 115.700 -0.106 0.000 2.541 8 S HA 0.440 4.901 4.470 -0.016 0.000 0.283 8 S C 1.073 175.569 174.600 -0.174 0.000 1.196 8 S CA -0.452 57.673 58.200 -0.125 0.000 1.062 8 S CB 1.703 64.865 63.200 -0.063 0.000 1.009 8 S HN 0.787 nan 8.310 nan 0.000 0.502 9 V N 2.693 122.468 119.914 -0.232 0.000 2.317 9 V HA -0.242 3.868 4.120 -0.016 0.000 0.251 9 V C 2.218 178.365 176.094 0.088 0.000 1.065 9 V CA 2.405 64.573 62.300 -0.221 0.000 1.049 9 V CB -0.610 31.146 31.823 -0.112 0.000 0.651 9 V HN 0.980 nan 8.190 nan 0.000 0.450 10 D N -0.793 119.634 120.400 0.046 0.000 2.363 10 D HA -0.197 4.434 4.640 -0.016 0.000 0.220 10 D C 1.810 178.153 176.300 0.072 0.000 0.994 10 D CA 0.829 54.873 54.000 0.074 0.000 0.890 10 D CB -0.046 40.777 40.800 0.039 0.000 0.906 10 D HN 0.610 nan 8.370 nan 0.000 0.530 11 E N 0.429 120.662 120.200 0.056 0.000 2.274 11 E HA -0.032 4.309 4.350 -0.016 0.000 0.194 11 E C -0.087 176.567 176.600 0.090 0.000 0.996 11 E CA 0.375 56.804 56.400 0.049 0.000 0.840 11 E CB 0.525 30.234 29.700 0.014 0.000 0.772 11 E HN 0.028 nan 8.360 nan 0.000 0.491 12 V N 3.678 123.699 119.914 0.179 0.000 2.340 12 V HA 0.288 4.399 4.120 -0.016 0.000 0.277 12 V C -2.345 173.860 176.094 0.186 0.000 1.017 12 V CA -1.713 60.711 62.300 0.206 0.000 0.820 12 V CB 1.005 33.019 31.823 0.317 0.000 1.028 12 V HN 0.100 nan 8.190 nan 0.000 0.436 13 P HA 0.296 nan 4.420 nan 0.000 0.274 13 P C -2.777 174.534 177.300 0.019 0.000 1.246 13 P CA -1.937 61.200 63.100 0.062 0.000 0.795 13 P CB 0.042 31.774 31.700 0.053 0.000 1.006 14 P HA 0.014 nan 4.420 nan 0.000 0.264 14 P C 1.062 178.372 177.300 0.016 0.000 1.183 14 P CA 1.553 64.637 63.100 -0.027 0.000 0.763 14 P CB -0.297 31.390 31.700 -0.020 0.000 0.807 15 G N 0.865 109.685 108.800 0.032 0.000 2.179 15 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.260 15 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.260 15 G C 0.057 175.020 174.900 0.105 0.000 0.977 15 G CA -0.155 44.985 45.100 0.068 0.000 0.641 15 G HN 0.527 nan 8.290 nan 0.000 0.533 16 E N -0.223 120.037 120.200 0.099 0.000 2.281 16 E HA 0.803 5.144 4.350 -0.016 0.000 0.262 16 E C 0.149 176.818 176.600 0.116 0.000 0.933 16 E CA -0.014 56.448 56.400 0.105 0.000 0.809 16 E CB 1.993 31.735 29.700 0.070 0.000 1.242 16 E HN 0.896 nan 8.360 nan 0.000 0.418 17 A N 1.134 123.986 122.820 0.054 0.000 2.413 17 A HA 0.729 5.040 4.320 -0.016 0.000 0.307 17 A C -1.416 176.093 177.584 -0.125 0.000 1.087 17 A CA -0.610 51.358 52.037 -0.114 0.000 0.750 17 A CB 1.157 20.029 19.000 -0.213 0.000 1.296 17 A HN 0.361 nan 8.150 nan 0.000 0.423 18 L N 0.355 121.466 121.223 -0.185 0.000 2.408 18 L HA 0.491 4.822 4.340 -0.016 0.000 0.268 18 L C -0.315 176.458 176.870 -0.161 0.000 0.986 18 L CA -0.136 54.631 54.840 -0.122 0.000 0.820 18 L CB 2.117 44.147 42.059 -0.050 0.000 1.303 18 L HN 0.824 nan 8.230 nan 0.000 0.411 19 Q N 3.212 122.935 119.800 -0.128 0.000 2.267 19 Q HA 0.638 4.968 4.340 -0.016 0.000 0.255 19 Q C -1.115 174.842 176.000 -0.071 0.000 0.923 19 Q CA -0.586 55.148 55.803 -0.115 0.000 0.925 19 Q CB 1.459 30.130 28.738 -0.112 0.000 1.195 19 Q HN 0.685 nan 8.270 nan 0.000 0.417 20 V N 0.173 120.060 119.914 -0.045 0.000 2.864 20 V HA 0.758 4.869 4.120 -0.016 0.000 0.314 20 V C -0.694 175.386 176.094 -0.023 0.000 1.073 20 V CA -0.788 61.508 62.300 -0.007 0.000 0.956 20 V CB 2.178 34.046 31.823 0.075 0.000 1.023 20 V HN 0.684 nan 8.190 nan 0.000 0.435 21 S N 2.134 117.792 115.700 -0.070 0.000 2.502 21 S HA 0.598 5.058 4.470 -0.016 0.000 0.304 21 S C -0.934 173.507 174.600 -0.265 0.000 1.097 21 S CA -0.414 57.705 58.200 -0.135 0.000 1.045 21 S CB 0.657 63.785 63.200 -0.120 0.000 1.019 21 S HN 1.015 nan 8.310 nan 0.000 0.481 22 H N 2.688 121.445 119.070 -0.521 0.000 2.744 22 H HA 0.208 4.754 4.556 -0.016 0.000 0.339 22 H C -0.299 174.799 175.328 -0.384 0.000 1.004 22 H CA -0.236 55.391 56.048 -0.703 0.000 1.257 22 H CB 0.789 29.565 29.762 -1.643 0.000 1.552 22 H HN 0.705 nan 8.280 nan 0.000 0.522 23 D N 3.248 123.258 120.400 -0.649 0.000 3.910 23 D HA -0.301 4.329 4.640 -0.016 0.000 0.153 23 D C 1.012 177.190 176.300 -0.203 0.000 0.802 23 D CA 2.324 56.097 54.000 -0.378 0.000 1.009 23 D CB -1.072 39.532 40.800 -0.327 0.000 0.453 23 D HN 0.642 nan 8.370 nan 0.000 0.422 24 A N 0.850 123.597 122.820 -0.121 0.000 2.308 24 A HA 0.141 4.451 4.320 -0.016 0.000 0.217 24 A C 0.742 178.303 177.584 -0.039 0.000 1.216 24 A CA 0.505 52.500 52.037 -0.069 0.000 0.864 24 A CB -0.104 18.872 19.000 -0.041 0.000 0.902 24 A HN 0.371 nan 8.150 nan 0.000 0.499 25 Q N 0.541 120.320 119.800 -0.035 0.000 2.245 25 Q HA 0.538 4.869 4.340 -0.016 0.000 0.256 25 Q C -1.198 174.786 176.000 -0.026 0.000 0.942 25 Q CA -0.616 55.192 55.803 0.009 0.000 0.896 25 Q CB 1.395 30.185 28.738 0.087 0.000 1.272 25 Q HN 0.116 nan 8.270 nan 0.000 0.442 26 K N 1.896 122.292 120.400 -0.007 0.000 2.206 26 K HA 0.572 4.883 4.320 -0.016 0.000 0.264 26 K C -1.070 175.523 176.600 -0.011 0.000 0.967 26 K CA -0.775 55.498 56.287 -0.024 0.000 0.844 26 K CB 2.181 34.660 32.500 -0.037 0.000 1.099 26 K HN 0.435 nan 8.250 nan 0.000 0.441 27 V N 1.450 121.351 119.914 -0.021 0.000 2.735 27 V HA 0.486 4.597 4.120 -0.016 0.000 0.310 27 V C -0.573 175.475 176.094 -0.077 0.000 1.061 27 V CA -1.022 61.247 62.300 -0.052 0.000 0.913 27 V CB 1.883 33.635 31.823 -0.119 0.000 1.005 27 V HN 0.900 nan 8.190 nan 0.000 0.428 28 A N 5.429 128.187 122.820 -0.103 0.000 2.276 28 A HA 0.792 5.103 4.320 -0.016 0.000 0.316 28 A C -0.648 176.705 177.584 -0.385 0.000 1.229 28 A CA -0.425 51.419 52.037 -0.321 0.000 0.851 28 A CB 0.295 19.045 19.000 -0.417 0.000 1.165 28 A HN 0.589 nan 8.150 nan 0.000 0.513 29 I N 3.047 123.382 120.570 -0.392 0.000 2.321 29 I HA 0.356 4.516 4.170 -0.016 0.000 0.291 29 I C -0.942 175.014 176.117 -0.270 0.000 0.998 29 I CA -0.281 60.920 61.300 -0.164 0.000 1.227 29 I CB 0.260 38.259 38.000 -0.001 0.000 1.368 29 I HN 0.473 nan 8.210 nan 0.000 0.466 30 F N 4.457 124.521 119.950 0.190 0.000 2.469 30 F HA 0.371 4.890 4.527 -0.014 0.000 0.332 30 F C 0.778 176.622 175.800 0.073 0.000 1.103 30 F CA -0.770 57.312 58.000 0.137 0.000 0.979 30 F CB 1.226 40.305 39.000 0.132 0.000 1.137 30 F HN 0.370 nan 8.300 nan 0.000 0.463 31 N N 2.658 121.404 118.700 0.076 0.000 2.527 31 N HA 0.281 5.012 4.740 -0.016 0.000 0.236 31 N C -1.576 173.882 175.510 -0.087 0.000 0.999 31 N CA -0.143 52.710 53.050 -0.329 0.000 0.935 31 N CB 1.033 39.234 38.487 -0.478 0.000 1.132 31 N HN 0.362 nan 8.380 nan 0.000 0.511 32 V N 3.813 123.738 119.914 0.017 0.000 2.318 32 V HA 0.209 4.320 4.120 -0.016 0.000 0.271 32 V C -0.112 176.001 176.094 0.031 0.000 1.030 32 V CA -0.644 61.695 62.300 0.065 0.000 0.844 32 V CB 0.808 32.701 31.823 0.117 0.000 1.015 32 V HN 0.638 nan 8.190 nan 0.000 0.460 33 D N 4.494 124.887 120.400 -0.012 0.000 2.772 33 D HA -0.196 4.435 4.640 -0.016 0.000 0.233 33 D C 1.351 177.632 176.300 -0.031 0.000 1.143 33 D CA 1.761 55.756 54.000 -0.008 0.000 0.700 33 D CB -1.198 39.613 40.800 0.019 0.000 1.076 33 D HN 1.310 nan 8.370 nan 0.000 0.430 34 G N -0.387 108.347 108.800 -0.110 0.000 2.176 34 G HA2 -0.348 3.603 3.960 -0.016 0.000 0.253 34 G HA3 -0.348 3.603 3.960 -0.016 0.000 0.253 34 G C 0.101 174.908 174.900 -0.156 0.000 0.979 34 G CA 0.523 45.548 45.100 -0.125 0.000 0.641 34 G HN 0.594 nan 8.290 nan 0.000 0.530 35 E N -0.417 119.681 120.200 -0.170 0.000 2.191 35 E HA 0.667 5.008 4.350 -0.016 0.000 0.274 35 E C -0.813 175.584 176.600 -0.339 0.000 0.948 35 E CA -0.993 55.323 56.400 -0.139 0.000 0.802 35 E CB 0.699 30.393 29.700 -0.009 0.000 1.137 35 E HN 0.051 nan 8.360 nan 0.000 0.397 36 F N 3.045 122.822 119.950 -0.289 0.000 2.443 36 F HA 0.482 5.005 4.527 -0.005 0.000 0.335 36 F C -0.515 174.980 175.800 -0.507 0.000 1.104 36 F CA -0.431 57.444 58.000 -0.207 0.000 1.013 36 F CB 0.925 39.857 39.000 -0.113 0.000 1.136 36 F HN 0.339 nan 8.300 nan 0.000 0.470 37 F N 1.436 121.553 119.950 0.279 0.000 2.565 37 F HA 0.721 5.242 4.527 -0.010 0.000 0.313 37 F C -0.294 175.682 175.800 0.292 0.000 1.091 37 F CA -1.058 57.091 58.000 0.249 0.000 0.915 37 F CB 1.963 41.086 39.000 0.205 0.000 1.208 37 F HN 0.492 nan 8.300 nan 0.000 0.453 38 A N 1.759 124.817 122.820 0.395 0.000 2.319 38 A HA 0.790 5.101 4.320 -0.016 0.000 0.310 38 A C -0.405 177.413 177.584 0.390 0.000 1.152 38 A CA -0.492 51.718 52.037 0.287 0.000 0.783 38 A CB 0.918 19.976 19.000 0.096 0.000 1.184 38 A HN 0.772 nan 8.150 nan 0.000 0.474 39 T N -0.191 114.596 114.554 0.388 0.000 2.907 39 T HA 0.600 4.941 4.350 -0.016 0.000 0.290 39 T C -0.047 174.853 174.700 0.334 0.000 1.066 39 T CA -0.735 61.593 62.100 0.380 0.000 1.012 39 T CB 1.005 70.063 68.868 0.317 0.000 1.184 39 T HN 0.950 nan 8.240 nan 0.000 0.522 40 Q N 0.781 120.781 119.800 0.333 0.000 2.333 40 Q HA 0.058 4.389 4.340 -0.016 0.000 0.299 40 Q C 0.066 176.127 176.000 0.101 0.000 1.067 40 Q CA 0.087 56.026 55.803 0.228 0.000 0.943 40 Q CB 0.391 29.228 28.738 0.165 0.000 1.233 40 Q HN 0.790 nan 8.270 nan 0.000 0.401 41 D N 1.602 122.032 120.400 0.050 0.000 2.194 41 D HA -0.147 4.484 4.640 -0.016 0.000 0.204 41 D C 0.162 176.462 176.300 -0.000 0.000 0.964 41 D CA 0.804 54.805 54.000 0.002 0.000 0.846 41 D CB 0.351 41.126 40.800 -0.043 0.000 0.962 41 D HN 0.649 nan 8.370 nan 0.000 0.490 42 Q N 0.479 120.286 119.800 0.011 0.000 2.288 42 Q HA 0.189 4.519 4.340 -0.016 0.000 0.254 42 Q C -0.717 175.297 176.000 0.022 0.000 0.932 42 Q CA -0.577 55.241 55.803 0.026 0.000 0.902 42 Q CB 0.995 29.758 28.738 0.042 0.000 1.203 42 Q HN 0.323 nan 8.270 nan 0.000 0.415 43 C N 3.309 122.663 119.300 0.091 0.000 2.665 43 C HA 0.038 4.489 4.460 -0.016 0.000 0.416 43 C C 2.060 177.137 174.990 0.145 0.000 1.305 43 C CA 0.546 59.640 59.018 0.125 0.000 1.903 43 C CB -0.122 27.831 27.740 0.354 0.000 2.704 43 C HN 1.045 nan 8.230 nan 0.000 0.629 44 T N 0.699 115.353 114.554 0.165 0.000 3.023 44 T HA -0.123 4.217 4.350 -0.016 0.000 0.266 44 T C 1.671 176.527 174.700 0.260 0.000 1.093 44 T CA 1.702 63.919 62.100 0.195 0.000 1.129 44 T CB -0.529 68.470 68.868 0.218 0.000 0.899 44 T HN 0.928 nan 8.240 nan 0.000 0.491 45 H N 1.488 120.704 119.070 0.242 0.000 2.482 45 H HA 0.352 4.898 4.556 -0.016 0.000 0.286 45 H C 0.950 176.371 175.328 0.155 0.000 1.017 45 H CA 0.956 57.108 56.048 0.173 0.000 1.322 45 H CB 0.127 29.989 29.762 0.167 0.000 1.426 45 H HN 0.564 nan 8.280 nan 0.000 0.546 46 G N -0.116 108.778 108.800 0.156 0.000 2.606 46 G HA2 0.096 4.047 3.960 -0.016 0.000 0.300 46 G HA3 0.096 4.047 3.960 -0.016 0.000 0.300 46 G C -1.366 173.652 174.900 0.198 0.000 1.360 46 G CA -0.720 44.444 45.100 0.108 0.000 0.783 46 G HN 0.188 nan 8.290 nan 0.000 0.484 47 E N 0.568 120.881 120.200 0.189 0.000 1.852 47 E HA 0.206 4.546 4.350 -0.016 0.000 0.276 47 E C -1.056 175.762 176.600 0.364 0.000 1.163 47 E CA -0.530 55.992 56.400 0.204 0.000 1.117 47 E CB 0.249 30.036 29.700 0.145 0.000 1.124 47 E HN 0.394 nan 8.360 nan 0.000 0.458 48 W N 2.410 123.745 121.300 0.057 0.000 3.274 48 W HA 0.185 4.837 4.660 -0.013 0.000 0.327 48 W C -1.141 175.406 176.519 0.047 0.000 1.172 48 W CA -0.849 56.527 57.345 0.051 0.000 1.217 48 W CB 2.103 31.607 29.460 0.073 0.000 1.376 48 W HN 0.137 nan 8.180 nan 0.000 0.507 49 S N 4.019 119.434 115.700 -0.476 0.000 2.489 49 S HA 0.249 4.709 4.470 -0.016 0.000 0.277 49 S C 0.872 175.328 174.600 -0.240 0.000 1.230 49 S CA -0.345 57.666 58.200 -0.315 0.000 1.053 49 S CB 0.897 63.871 63.200 -0.376 0.000 0.955 49 S HN 0.533 nan 8.310 nan 0.000 0.488 50 L N 4.407 125.606 121.223 -0.040 0.000 2.179 50 L HA -0.018 4.313 4.340 -0.016 0.000 0.208 50 L C 2.716 179.612 176.870 0.043 0.000 1.096 50 L CA 1.090 55.979 54.840 0.082 0.000 0.779 50 L CB -0.635 41.550 42.059 0.210 0.000 0.922 50 L HN 0.811 nan 8.230 nan 0.000 0.443 51 S N -0.694 114.965 115.700 -0.068 0.000 2.387 51 S HA -0.079 4.382 4.470 -0.016 0.000 0.226 51 S C 1.650 176.162 174.600 -0.145 0.000 1.026 51 S CA 0.661 58.780 58.200 -0.135 0.000 0.972 51 S CB -0.137 62.931 63.200 -0.219 0.000 0.814 51 S HN 0.411 nan 8.310 nan 0.000 0.477 52 E N 1.017 121.094 120.200 -0.205 0.000 2.415 52 E HA 0.198 4.539 4.350 -0.016 0.000 0.197 52 E C 1.293 177.717 176.600 -0.293 0.000 1.007 52 E CA 0.708 56.967 56.400 -0.234 0.000 0.890 52 E CB 0.144 29.687 29.700 -0.261 0.000 0.891 52 E HN 0.654 nan 8.360 nan 0.000 0.496 53 G N 0.942 109.531 108.800 -0.351 0.000 4.110 53 G HA2 0.365 4.316 3.960 -0.016 0.000 0.292 53 G HA3 0.365 4.316 3.960 -0.016 0.000 0.292 53 G C 0.282 175.131 174.900 -0.084 0.000 1.020 53 G CA 0.180 45.133 45.100 -0.246 0.000 0.808 53 G HN 0.193 nan 8.290 nan 0.000 0.474 54 G N -0.524 108.142 108.800 -0.224 0.000 2.644 54 G HA2 0.619 4.569 3.960 -0.016 0.000 0.307 54 G HA3 0.619 4.569 3.960 -0.016 0.000 0.307 54 G C -1.743 172.883 174.900 -0.456 0.000 1.250 54 G CA -0.976 44.033 45.100 -0.152 0.000 0.996 54 G HN 0.060 nan 8.290 nan 0.000 0.489 55 Y N -0.924 119.477 120.300 0.168 0.000 2.386 55 Y HA 0.460 5.000 4.550 -0.016 0.000 0.334 55 Y C -0.440 175.523 175.900 0.105 0.000 1.002 55 Y CA -0.850 57.326 58.100 0.126 0.000 1.068 55 Y CB 2.397 40.913 38.460 0.094 0.000 1.203 55 Y HN 0.455 nan 8.280 nan 0.000 0.443 56 L N 3.904 125.273 121.223 0.242 0.000 2.264 56 L HA 0.474 4.805 4.340 -0.016 0.000 0.289 56 L C -0.773 176.152 176.870 0.092 0.000 1.044 56 L CA -0.174 54.746 54.840 0.134 0.000 0.807 56 L CB 0.773 42.934 42.059 0.170 0.000 1.192 56 L HN 0.674 nan 8.230 nan 0.000 0.425 57 D N 4.517 124.939 120.400 0.037 0.000 2.438 57 D HA 0.567 5.198 4.640 -0.016 0.000 0.257 57 D C 0.704 176.992 176.300 -0.020 0.000 1.148 57 D CA 0.736 54.746 54.000 0.016 0.000 0.902 57 D CB 0.688 41.495 40.800 0.013 0.000 1.062 57 D HN 0.864 nan 8.370 nan 0.000 0.518 58 G N 4.489 113.279 108.800 -0.016 0.000 2.574 58 G HA2 -0.344 3.607 3.960 -0.016 0.000 0.301 58 G HA3 -0.344 3.607 3.960 -0.016 0.000 0.301 58 G C 0.640 175.496 174.900 -0.074 0.000 1.166 58 G CA 0.546 45.624 45.100 -0.037 0.000 0.971 58 G HN 0.634 nan 8.290 nan 0.000 0.542 59 D N 0.583 120.912 120.400 -0.120 0.000 2.358 59 D HA 0.348 4.978 4.640 -0.016 0.000 0.224 59 D C 0.529 176.689 176.300 -0.233 0.000 1.123 59 D CA 0.363 54.236 54.000 -0.212 0.000 0.833 59 D CB 0.283 40.923 40.800 -0.267 0.000 0.946 59 D HN 0.562 nan 8.370 nan 0.000 0.505 60 V N 1.074 120.889 119.914 -0.164 0.000 2.444 60 V HA 0.260 4.371 4.120 -0.016 0.000 0.294 60 V C -0.228 175.798 176.094 -0.113 0.000 1.022 60 V CA -1.122 61.095 62.300 -0.138 0.000 0.850 60 V CB 2.037 33.806 31.823 -0.090 0.000 0.992 60 V HN 0.033 nan 8.190 nan 0.000 0.426 61 V N 5.239 125.074 119.914 -0.133 0.000 2.465 61 V HA 0.444 4.555 4.120 -0.016 0.000 0.279 61 V C 0.127 176.297 176.094 0.127 0.000 1.045 61 V CA -0.111 62.166 62.300 -0.038 0.000 0.938 61 V CB 1.571 33.288 31.823 -0.178 0.000 0.986 61 V HN 1.006 nan 8.190 nan 0.000 0.467 62 E N 5.445 125.750 120.200 0.174 0.000 2.156 62 E HA 0.277 4.617 4.350 -0.016 0.000 0.279 62 E C -0.826 175.943 176.600 0.282 0.000 0.965 62 E CA -0.632 55.896 56.400 0.214 0.000 0.789 62 E CB 1.226 31.057 29.700 0.218 0.000 1.098 62 E HN 0.870 nan 8.360 nan 0.000 0.397 63 C N 4.571 124.053 119.300 0.303 0.000 2.482 63 C HA 0.151 4.602 4.460 -0.016 0.000 0.378 63 C C 1.900 177.067 174.990 0.296 0.000 1.284 63 C CA 0.118 59.351 59.018 0.358 0.000 1.826 63 C CB -0.685 27.311 27.740 0.428 0.000 2.473 63 C HN 0.866 nan 8.230 nan 0.000 0.562 64 S N 4.642 120.546 115.700 0.341 0.000 2.481 64 S HA -0.145 4.316 4.470 -0.016 0.000 0.231 64 S C 1.467 176.047 174.600 -0.034 0.000 0.996 64 S CA 0.813 59.176 58.200 0.273 0.000 0.942 64 S CB -0.308 63.142 63.200 0.416 0.000 0.768 64 S HN 0.823 nan 8.310 nan 0.000 0.520 65 L N 1.522 122.568 121.223 -0.295 0.000 2.044 65 L HA 0.158 4.488 4.340 -0.016 0.000 0.205 65 L C 1.437 177.972 176.870 -0.558 0.000 1.075 65 L CA 1.869 56.313 54.840 -0.660 0.000 0.747 65 L CB -0.535 40.949 42.059 -0.958 0.000 0.903 65 L HN 0.407 nan 8.230 nan 0.000 0.435 66 H N -2.554 116.499 119.070 -0.029 0.000 3.078 66 H HA 0.349 4.896 4.556 -0.016 0.000 0.263 66 H C 0.318 175.634 175.328 -0.021 0.000 1.177 66 H CA 0.181 56.222 56.048 -0.011 0.000 1.128 66 H CB 0.350 30.128 29.762 0.026 0.000 1.623 66 H HN 0.037 nan 8.280 nan 0.000 0.592 67 M N -0.075 119.582 119.600 0.095 0.000 2.872 67 M HA -0.150 4.320 4.480 -0.016 0.000 0.200 67 M C 0.696 177.008 176.300 0.019 0.000 0.582 67 M CA 0.761 56.103 55.300 0.070 0.000 0.706 67 M CB -1.512 31.110 32.600 0.036 0.000 2.560 67 M HN 0.481 nan 8.290 nan 0.000 0.476 68 G N 1.490 110.299 108.800 0.014 0.000 2.544 68 G HA2 0.446 4.397 3.960 -0.016 0.000 0.242 68 G HA3 0.446 4.397 3.960 -0.016 0.000 0.242 68 G C -0.118 174.686 174.900 -0.160 0.000 1.247 68 G CA -0.214 44.804 45.100 -0.138 0.000 0.840 68 G HN 0.351 nan 8.290 nan 0.000 0.578 69 K N -0.038 120.131 120.400 -0.386 0.000 2.426 69 K HA 0.567 4.878 4.320 -0.016 0.000 0.251 69 K C -1.553 174.710 176.600 -0.562 0.000 0.941 69 K CA -0.489 55.623 56.287 -0.292 0.000 0.808 69 K CB 2.328 34.739 32.500 -0.149 0.000 1.265 69 K HN 0.398 nan 8.250 nan 0.000 0.432 70 F N 0.135 120.047 119.950 -0.064 0.000 2.588 70 F HA 0.317 4.835 4.527 -0.015 0.000 0.310 70 F C -0.312 175.394 175.800 -0.156 0.000 1.082 70 F CA -0.946 56.999 58.000 -0.092 0.000 0.929 70 F CB 1.475 40.438 39.000 -0.062 0.000 1.254 70 F HN 0.378 nan 8.300 nan 0.000 0.455 71 C N 3.301 122.607 119.300 0.011 0.000 2.394 71 C HA 0.370 4.820 4.460 -0.016 0.000 0.362 71 C C 1.862 176.763 174.990 -0.150 0.000 1.268 71 C CA -0.482 58.467 59.018 -0.116 0.000 1.828 71 C CB -0.219 27.433 27.740 -0.146 0.000 2.442 71 C HN 0.781 nan 8.230 nan 0.000 0.549 72 V N 4.697 124.438 119.914 -0.288 0.000 2.970 72 V HA -0.055 4.056 4.120 -0.016 0.000 0.260 72 V C 2.171 178.123 176.094 -0.236 0.000 1.100 72 V CA 1.340 63.453 62.300 -0.313 0.000 1.122 72 V CB -0.859 30.600 31.823 -0.606 0.000 0.721 72 V HN 0.915 nan 8.190 nan 0.000 0.483 73 R N 1.570 121.821 120.500 -0.415 0.000 2.062 73 R HA -0.026 4.304 4.340 -0.016 0.000 0.229 73 R C 2.450 178.717 176.300 -0.054 0.000 1.128 73 R CA 2.041 57.891 56.100 -0.417 0.000 0.960 73 R CB -0.530 29.482 30.300 -0.480 0.000 0.855 73 R HN 0.759 nan 8.270 nan 0.000 0.432 74 T N -4.852 109.661 114.554 -0.069 0.000 2.971 74 T HA 0.265 4.605 4.350 -0.016 0.000 0.252 74 T C 1.384 176.082 174.700 -0.003 0.000 1.022 74 T CA 0.462 62.559 62.100 -0.004 0.000 0.980 74 T CB 1.235 70.071 68.868 -0.053 0.000 1.044 74 T HN 0.376 nan 8.240 nan 0.000 0.501 75 G N 1.792 110.580 108.800 -0.019 0.000 2.199 75 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.254 75 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.254 75 G C 0.029 174.969 174.900 0.068 0.000 0.982 75 G CA 0.264 45.382 45.100 0.031 0.000 0.632 75 G HN 0.825 nan 8.290 nan 0.000 0.529 76 K N 1.114 121.447 120.400 -0.110 0.000 2.484 76 K HA 0.363 4.674 4.320 -0.016 0.000 0.280 76 K C 0.969 177.543 176.600 -0.042 0.000 1.013 76 K CA -0.230 55.930 56.287 -0.211 0.000 1.029 76 K CB 0.409 32.641 32.500 -0.448 0.000 0.902 76 K HN 0.100 nan 8.250 nan 0.000 0.481 77 V N 5.982 125.874 119.914 -0.037 0.000 2.599 77 V HA -0.049 4.062 4.120 -0.016 0.000 0.300 77 V C 1.170 177.143 176.094 -0.202 0.000 1.034 77 V CA 0.437 62.617 62.300 -0.199 0.000 1.115 77 V CB 1.016 32.724 31.823 -0.192 0.000 0.934 77 V HN 0.838 nan 8.190 nan 0.000 0.485 78 K N 1.834 122.079 120.400 -0.258 0.000 2.399 78 K HA 0.273 4.584 4.320 -0.016 0.000 0.196 78 K C 0.490 176.985 176.600 -0.176 0.000 1.117 78 K CA 0.323 56.502 56.287 -0.180 0.000 0.965 78 K CB 1.133 33.544 32.500 -0.147 0.000 0.983 78 K HN 0.586 nan 8.250 nan 0.000 0.531 79 S N 1.246 116.804 115.700 -0.238 0.000 2.536 79 S HA 0.425 4.885 4.470 -0.016 0.000 0.271 79 S C -2.823 171.632 174.600 -0.242 0.000 1.134 79 S CA -1.334 56.750 58.200 -0.193 0.000 0.897 79 S CB 1.846 64.957 63.200 -0.149 0.000 1.094 79 S HN -0.163 nan 8.310 nan 0.000 0.473 80 P HA 0.289 nan 4.420 nan 0.000 0.274 80 P C -2.394 174.761 177.300 -0.242 0.000 1.260 80 P CA -1.049 61.923 63.100 -0.214 0.000 0.793 80 P CB -0.081 31.527 31.700 -0.153 0.000 1.048 81 P HA 0.223 nan 4.420 nan 0.000 0.249 81 P C -1.971 175.060 177.300 -0.448 0.000 1.229 81 P CA -0.140 62.695 63.100 -0.442 0.000 0.788 81 P CB -1.431 29.907 31.700 -0.603 0.000 1.072 82 P HA 0.004 nan 4.420 nan 0.000 0.265 82 P C 0.746 178.030 177.300 -0.027 0.000 1.187 82 P CA 0.356 63.399 63.100 -0.095 0.000 0.766 82 P CB 0.409 32.076 31.700 -0.056 0.000 0.820 83 C N 0.870 120.221 119.300 0.086 0.000 2.611 83 C HA 0.170 4.620 4.460 -0.016 0.000 0.282 83 C C 0.903 175.949 174.990 0.093 0.000 1.321 83 C CA 0.633 59.692 59.018 0.068 0.000 1.747 83 C CB -0.717 27.070 27.740 0.079 0.000 2.124 83 C HN 0.590 nan 8.230 nan 0.000 0.531 84 E N 0.878 121.171 120.200 0.154 0.000 2.238 84 E HA 0.428 4.769 4.350 -0.016 0.000 0.267 84 E C -2.485 174.266 176.600 0.251 0.000 0.887 84 E CA -2.196 54.302 56.400 0.163 0.000 0.769 84 E CB 1.511 31.294 29.700 0.138 0.000 1.187 84 E HN 0.092 nan 8.360 nan 0.000 0.416 85 P HA 0.136 nan 4.420 nan 0.000 0.274 85 P C -0.373 177.008 177.300 0.136 0.000 1.246 85 P CA -0.308 62.933 63.100 0.235 0.000 0.795 85 P CB 0.756 32.554 31.700 0.162 0.000 1.006 86 L N 0.909 122.156 121.223 0.040 0.000 2.417 86 L HA 0.218 4.548 4.340 -0.016 0.000 0.268 86 L C 1.256 178.119 176.870 -0.012 0.000 1.158 86 L CA -0.446 54.342 54.840 -0.087 0.000 0.819 86 L CB -0.133 41.804 42.059 -0.203 0.000 1.112 86 L HN 0.287 nan 8.230 nan 0.000 0.458 87 K N 2.024 122.412 120.400 -0.020 0.000 2.448 87 K HA 0.225 4.535 4.320 -0.016 0.000 0.278 87 K C -0.497 176.052 176.600 -0.084 0.000 1.009 87 K CA -0.156 56.076 56.287 -0.092 0.000 0.995 87 K CB 0.767 33.193 32.500 -0.123 0.000 0.917 87 K HN 0.441 nan 8.250 nan 0.000 0.481 88 V N 0.636 120.452 119.914 -0.164 0.000 2.769 88 V HA 0.542 4.652 4.120 -0.016 0.000 0.312 88 V C -1.260 174.707 176.094 -0.212 0.000 1.061 88 V CA -1.026 61.257 62.300 -0.029 0.000 0.931 88 V CB 0.999 32.865 31.823 0.072 0.000 1.010 88 V HN 0.550 nan 8.190 nan 0.000 0.433 89 Y N 2.290 122.609 120.300 0.033 0.000 2.409 89 Y HA 0.721 5.263 4.550 -0.014 0.000 0.343 89 Y C -2.396 173.490 175.900 -0.023 0.000 0.973 89 Y CA -2.556 55.516 58.100 -0.046 0.000 1.064 89 Y CB 2.050 40.421 38.460 -0.149 0.000 1.207 89 Y HN 0.512 nan 8.280 nan 0.000 0.452 90 P HA 0.126 nan 4.420 nan 0.000 0.269 90 P C -0.717 176.732 177.300 0.249 0.000 1.215 90 P CA 0.166 63.366 63.100 0.168 0.000 0.780 90 P CB 0.803 32.606 31.700 0.172 0.000 0.898 91 I N 2.014 122.731 120.570 0.245 0.000 2.545 91 I HA 0.424 4.584 4.170 -0.016 0.000 0.292 91 I C 0.210 176.326 176.117 -0.002 0.000 1.040 91 I CA -0.666 60.712 61.300 0.131 0.000 1.068 91 I CB 2.212 40.205 38.000 -0.011 0.000 1.251 91 I HN 0.342 nan 8.210 nan 0.000 0.424 92 R N 5.848 126.270 120.500 -0.130 0.000 2.621 92 R HA 0.612 4.942 4.340 -0.016 0.000 0.292 92 R C -1.390 174.780 176.300 -0.217 0.000 0.969 92 R CA -0.600 55.294 56.100 -0.344 0.000 0.887 92 R CB 1.601 31.427 30.300 -0.790 0.000 1.180 92 R HN 0.382 nan 8.270 nan 0.000 0.450 93 I N 3.448 123.904 120.570 -0.190 0.000 2.312 93 I HA 0.273 4.434 4.170 -0.016 0.000 0.290 93 I C -0.504 175.527 176.117 -0.143 0.000 1.008 93 I CA -0.440 60.763 61.300 -0.162 0.000 1.226 93 I CB 1.315 39.245 38.000 -0.116 0.000 1.371 93 I HN 0.700 nan 8.210 nan 0.000 0.468 94 E N 4.262 124.384 120.200 -0.131 0.000 2.255 94 E HA 0.541 4.881 4.350 -0.016 0.000 0.245 94 E C 0.684 177.235 176.600 -0.082 0.000 0.909 94 E CA 0.055 56.394 56.400 -0.102 0.000 0.747 94 E CB 0.962 30.605 29.700 -0.096 0.000 1.215 94 E HN 0.831 nan 8.360 nan 0.000 0.424 95 G N 3.683 112.442 108.800 -0.069 0.000 2.602 95 G HA2 -0.452 3.499 3.960 -0.016 0.000 0.310 95 G HA3 -0.452 3.499 3.960 -0.016 0.000 0.310 95 G C 1.043 175.905 174.900 -0.064 0.000 1.183 95 G CA 0.484 45.552 45.100 -0.054 0.000 0.979 95 G HN 0.559 nan 8.290 nan 0.000 0.545 96 R N 1.506 121.969 120.500 -0.062 0.000 2.236 96 R HA 0.063 4.394 4.340 -0.016 0.000 0.208 96 R C -0.095 176.137 176.300 -0.113 0.000 1.036 96 R CA 0.914 56.971 56.100 -0.072 0.000 1.001 96 R CB -0.206 30.064 30.300 -0.050 0.000 0.896 96 R HN 0.569 nan 8.270 nan 0.000 0.464 97 D N 0.872 121.205 120.400 -0.112 0.000 2.264 97 D HA 0.104 4.734 4.640 -0.016 0.000 0.250 97 D C -0.692 175.492 176.300 -0.193 0.000 1.113 97 D CA -0.146 53.776 54.000 -0.129 0.000 0.871 97 D CB 2.350 43.101 40.800 -0.082 0.000 1.167 97 D HN -0.158 nan 8.370 nan 0.000 0.447 98 V N 3.800 123.565 119.914 -0.249 0.000 2.364 98 V HA 0.258 4.368 4.120 -0.016 0.000 0.272 98 V C 0.350 176.350 176.094 -0.156 0.000 1.036 98 V CA -0.586 61.530 62.300 -0.307 0.000 0.880 98 V CB 0.650 32.165 31.823 -0.514 0.000 0.991 98 V HN 0.265 nan 8.190 nan 0.000 0.460 99 L N 5.654 126.816 121.223 -0.102 0.000 2.317 99 L HA 0.737 5.067 4.340 -0.016 0.000 0.281 99 L C -0.544 176.350 176.870 0.040 0.000 1.024 99 L CA -0.845 53.995 54.840 0.000 0.000 0.810 99 L CB 1.903 43.999 42.059 0.062 0.000 1.240 99 L HN 0.292 nan 8.230 nan 0.000 0.427 100 V N 0.648 120.492 119.914 -0.116 0.000 2.555 100 V HA 0.229 4.339 4.120 -0.016 0.000 0.302 100 V C -0.546 175.214 176.094 -0.557 0.000 1.038 100 V CA -0.535 61.512 62.300 -0.421 0.000 0.887 100 V CB 2.099 33.283 31.823 -1.065 0.000 0.991 100 V HN 0.661 nan 8.190 nan 0.000 0.434 101 D N 3.018 123.067 120.400 -0.585 0.000 2.453 101 D HA 0.257 4.887 4.640 -0.016 0.000 0.223 101 D C 0.641 176.734 176.300 -0.346 0.000 1.183 101 D CA -0.170 53.431 54.000 -0.665 0.000 0.933 101 D CB 0.382 40.529 40.800 -1.088 0.000 1.038 101 D HN 0.399 nan 8.370 nan 0.000 0.513 102 F N 0.939 120.753 119.950 -0.226 0.000 2.451 102 F HA -0.065 4.450 4.527 -0.020 0.000 0.299 102 F C 2.255 178.101 175.800 0.077 0.000 1.101 102 F CA 0.456 58.374 58.000 -0.136 0.000 1.436 102 F CB 0.180 38.935 39.000 -0.408 0.000 1.074 102 F HN 0.244 nan 8.300 nan 0.000 0.553 103 S N -0.572 115.209 115.700 0.135 0.000 2.582 103 S HA 0.239 4.699 4.470 -0.016 0.000 0.234 103 S C 1.431 176.049 174.600 0.030 0.000 0.961 103 S CA 0.122 58.382 58.200 0.101 0.000 0.953 103 S CB -0.143 63.093 63.200 0.060 0.000 0.800 103 S HN 0.388 nan 8.310 nan 0.000 0.471 104 R N 0.933 121.440 120.500 0.011 0.000 2.727 104 R HA 0.751 5.082 4.340 -0.016 0.000 0.410 104 R C 0.284 176.500 176.300 -0.139 0.000 1.101 104 R CA 0.121 56.181 56.100 -0.067 0.000 1.045 104 R CB -0.778 29.445 30.300 -0.129 0.000 1.380 104 R HN 0.369 nan 8.270 nan 0.000 0.587 105 A N 0.547 123.227 122.820 -0.234 0.000 2.540 105 A HA 0.639 4.950 4.320 -0.016 0.000 0.239 105 A C 0.733 178.143 177.584 -0.290 0.000 1.061 105 A CA 0.615 52.305 52.037 -0.577 0.000 0.758 105 A CB 0.009 18.643 19.000 -0.610 0.000 0.991 105 A HN 1.556 nan 8.150 nan 0.000 0.502 106 A N 2.120 124.778 122.820 -0.270 0.000 2.423 106 A HA 0.780 5.091 4.320 -0.016 0.000 0.304 106 A C -0.760 176.771 177.584 -0.089 0.000 1.104 106 A CA -0.566 51.396 52.037 -0.125 0.000 0.757 106 A CB 1.115 20.073 19.000 -0.070 0.000 1.313 106 A HN 0.852 nan 8.150 nan 0.000 0.423 107 L N 1.711 122.915 121.223 -0.031 0.000 2.385 107 L HA 0.371 4.702 4.340 -0.016 0.000 0.273 107 L C 1.452 178.359 176.870 0.061 0.000 0.990 107 L CA -0.709 54.143 54.840 0.020 0.000 0.821 107 L CB 1.814 43.884 42.059 0.017 0.000 1.279 107 L HN 1.085 nan 8.230 nan 0.000 0.412 108 H N 2.818 121.890 119.070 0.003 0.000 2.352 108 H HA -0.010 4.536 4.556 -0.016 0.000 0.299 108 H C 0.170 175.505 175.328 0.011 0.000 1.097 108 H CA 1.455 57.509 56.048 0.011 0.000 1.311 108 H CB 0.617 30.392 29.762 0.022 0.000 1.377 108 H HN 0.702 nan 8.280 nan 0.000 0.504 109 A N 0.000 122.872 122.820 0.087 0.000 2.254 109 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 109 A CA 0.000 52.054 52.037 0.028 0.000 0.836 109 A CB 0.000 19.052 19.000 0.087 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486