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 2r78_1_D DATA FIRST_RESID 5 DATA SEQUENCE GTENLYFQSN AYRALFEHAI DGIFIXDAEG HYLDVNPAIC SAIGYTRDEF DATA SEQUENCE LALDWGVLSR GVDSGWAAAS LARIVGGEPL REERTVWTRN GDQLTVELSA DATA SEQUENCE HLLPDGKILG IARDV 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.699 174.900 -0.336 0.000 0.946 5 G CA 0.000 45.005 45.100 -0.159 0.000 0.502 6 T N -2.587 111.679 114.554 -0.480 0.000 3.129 6 T HA 0.134 4.484 4.350 0.000 0.000 0.251 6 T C 1.246 175.773 174.700 -0.289 0.000 1.117 6 T CA 1.362 62.927 62.100 -0.892 0.000 1.034 6 T CB 0.092 68.503 68.868 -0.762 0.000 0.968 6 T HN 0.710 nan 8.240 nan 0.000 0.526 7 E N 1.955 122.089 120.200 -0.110 0.000 2.481 7 E HA 0.041 4.391 4.350 0.000 0.000 0.198 7 E C 0.475 177.112 176.600 0.062 0.000 1.027 7 E CA -0.584 55.820 56.400 0.006 0.000 0.900 7 E CB -0.050 29.642 29.700 -0.013 0.000 0.993 7 E HN 0.671 nan 8.360 nan 0.000 0.482 8 N N 1.220 119.978 118.700 0.097 0.000 2.483 8 N HA 0.035 4.775 4.740 0.000 0.000 0.269 8 N C 1.009 176.604 175.510 0.141 0.000 1.209 8 N CA -0.374 52.750 53.050 0.123 0.000 0.969 8 N CB 1.697 40.278 38.487 0.158 0.000 1.173 8 N HN 0.012 nan 8.380 nan 0.000 0.475 9 L N 0.311 121.547 121.223 0.021 0.000 2.042 9 L HA -0.205 4.135 4.340 0.000 0.000 0.210 9 L C 1.960 178.726 176.870 -0.173 0.000 1.076 9 L CA 1.426 56.185 54.840 -0.136 0.000 0.749 9 L CB -0.568 41.301 42.059 -0.317 0.000 0.893 9 L HN 0.563 nan 8.230 nan 0.000 0.432 10 Y N -1.393 118.949 120.300 0.069 0.000 2.163 10 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 10 Y C 2.376 178.312 175.900 0.061 0.000 1.136 10 Y CA 1.501 59.633 58.100 0.054 0.000 1.147 10 Y CB -0.740 37.754 38.460 0.057 0.000 0.987 10 Y HN 0.046 nan 8.280 nan 0.000 0.509 11 F N 1.306 121.355 119.950 0.165 0.000 2.065 11 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 11 F C 2.197 178.040 175.800 0.073 0.000 1.112 11 F CA 2.031 60.092 58.000 0.101 0.000 1.212 11 F CB -0.605 38.440 39.000 0.074 0.000 0.975 11 F HN 0.066 nan 8.300 nan 0.000 0.476 12 Q N -0.011 119.806 119.800 0.028 0.000 2.124 12 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 12 Q C 2.492 178.423 176.000 -0.114 0.000 0.977 12 Q CA 2.082 57.850 55.803 -0.057 0.000 0.850 12 Q CB -0.411 28.368 28.738 0.068 0.000 0.901 12 Q HN 0.615 nan 8.270 nan 0.000 0.429 13 S N 0.649 116.301 115.700 -0.080 0.000 2.368 13 S HA -0.170 4.300 4.470 0.000 0.000 0.224 13 S C 1.516 176.108 174.600 -0.014 0.000 1.029 13 S CA 1.369 59.548 58.200 -0.034 0.000 0.988 13 S CB -0.576 62.594 63.200 -0.050 0.000 0.838 13 S HN 0.379 nan 8.310 nan 0.000 0.462 14 N N 2.390 121.038 118.700 -0.086 0.000 2.069 14 N HA -0.072 4.668 4.740 0.000 0.000 0.191 14 N C 2.075 177.487 175.510 -0.163 0.000 1.031 14 N CA 1.161 54.148 53.050 -0.105 0.000 0.852 14 N CB -0.453 37.954 38.487 -0.134 0.000 1.018 14 N HN 0.603 nan 8.380 nan 0.000 0.423 15 A N 0.673 123.288 122.820 -0.342 0.000 1.933 15 A HA -0.195 4.125 4.320 0.000 0.000 0.218 15 A C 2.011 179.547 177.584 -0.080 0.000 1.175 15 A CA 1.057 52.915 52.037 -0.299 0.000 0.628 15 A CB -0.912 17.772 19.000 -0.527 0.000 0.814 15 A HN 0.506 nan 8.150 nan 0.000 0.444 16 Y N 0.789 121.009 120.300 -0.134 0.000 2.097 16 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 16 Y C 2.441 178.335 175.900 -0.010 0.000 1.152 16 Y CA 2.193 60.257 58.100 -0.060 0.000 1.136 16 Y CB -0.394 38.013 38.460 -0.089 0.000 0.975 16 Y HN 0.251 nan 8.280 nan 0.000 0.498 17 R N 0.008 120.399 120.500 -0.182 0.000 2.096 17 R HA -0.124 4.216 4.340 0.000 0.000 0.235 17 R C 2.491 178.691 176.300 -0.167 0.000 1.127 17 R CA 1.098 57.040 56.100 -0.263 0.000 0.968 17 R CB -0.613 29.642 30.300 -0.074 0.000 0.861 17 R HN 0.484 nan 8.270 nan 0.000 0.440 18 A N 1.168 123.940 122.820 -0.080 0.000 1.897 18 A HA -0.123 4.197 4.320 0.000 0.000 0.215 18 A C 2.058 179.667 177.584 0.042 0.000 1.181 18 A CA 0.830 52.888 52.037 0.034 0.000 0.620 18 A CB -0.387 18.663 19.000 0.084 0.000 0.821 18 A HN 0.194 nan 8.150 nan 0.000 0.443 19 L N -1.539 119.673 121.223 -0.018 0.000 2.046 19 L HA -0.053 4.287 4.340 0.000 0.000 0.208 19 L C 2.147 178.983 176.870 -0.057 0.000 1.077 19 L CA 1.921 56.758 54.840 -0.005 0.000 0.747 19 L CB -0.881 41.181 42.059 0.005 0.000 0.896 19 L HN 0.425 nan 8.230 nan 0.000 0.432 20 F N 0.720 120.456 119.950 -0.358 0.000 2.069 20 F HA -0.264 4.263 4.527 0.000 0.000 0.298 20 F C 2.611 178.253 175.800 -0.263 0.000 1.113 20 F CA 2.219 59.992 58.000 -0.379 0.000 1.214 20 F CB -0.303 38.278 39.000 -0.698 0.000 0.978 20 F HN 0.357 nan 8.300 nan 0.000 0.474 21 E N -1.283 118.832 120.200 -0.142 0.000 2.077 21 E HA -0.254 4.096 4.350 0.000 0.000 0.193 21 E C 1.787 178.161 176.600 -0.377 0.000 0.989 21 E CA 1.704 57.914 56.400 -0.316 0.000 0.800 21 E CB -0.289 29.121 29.700 -0.483 0.000 0.746 21 E HN 0.527 nan 8.360 nan 0.000 0.452 22 H N -0.593 118.429 119.070 -0.080 0.000 2.648 22 H HA 0.332 4.888 4.556 0.000 0.000 0.265 22 H C 0.270 175.557 175.328 -0.068 0.000 0.961 22 H CA 0.470 56.481 56.048 -0.062 0.000 1.185 22 H CB 0.211 29.950 29.762 -0.038 0.000 1.449 22 H HN 0.158 nan 8.280 nan 0.000 0.523 23 A N 1.061 123.877 122.820 -0.007 0.000 2.531 23 A HA 0.042 4.362 4.320 0.000 0.000 0.236 23 A C 1.252 178.816 177.584 -0.033 0.000 1.062 23 A CA -0.076 51.944 52.037 -0.027 0.000 0.760 23 A CB 0.054 19.011 19.000 -0.072 0.000 0.995 23 A HN 0.148 nan 8.150 nan 0.000 0.501 24 I N 0.879 121.442 120.570 -0.012 0.000 2.406 24 I HA -0.059 4.111 4.170 0.000 0.000 0.249 24 I C 0.590 176.697 176.117 -0.017 0.000 1.122 24 I CA 0.715 62.009 61.300 -0.010 0.000 1.431 24 I CB -0.404 37.596 38.000 0.001 0.000 1.087 24 I HN 0.524 nan 8.210 nan 0.000 0.424 25 D N 1.355 121.747 120.400 -0.013 0.000 2.368 25 D HA 0.221 4.861 4.640 0.000 0.000 0.240 25 D C 0.518 176.801 176.300 -0.028 0.000 1.169 25 D CA 0.261 54.259 54.000 -0.004 0.000 0.906 25 D CB 0.536 41.343 40.800 0.012 0.000 1.187 25 D HN 0.158 nan 8.370 nan 0.000 0.435 26 G N 0.307 109.113 108.800 0.009 0.000 2.442 26 G HA2 0.464 4.424 3.960 0.000 0.000 0.249 26 G HA3 0.464 4.424 3.960 0.000 0.000 0.249 26 G C -0.147 174.767 174.900 0.024 0.000 1.263 26 G CA -0.320 44.789 45.100 0.014 0.000 0.846 26 G HN 0.403 nan 8.290 nan 0.000 0.555 27 I N 1.475 122.006 120.570 -0.066 0.000 2.533 27 I HA 0.467 4.637 4.170 0.000 0.000 0.290 27 I C -0.785 175.384 176.117 0.088 0.000 1.056 27 I CA -0.785 60.483 61.300 -0.053 0.000 1.057 27 I CB 2.058 39.986 38.000 -0.120 0.000 1.240 27 I HN 0.557 nan 8.210 nan 0.000 0.423 28 F N 5.812 125.847 119.950 0.142 0.000 2.599 28 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 28 F C -1.315 174.631 175.800 0.243 0.000 1.076 28 F CA -0.919 57.203 58.000 0.203 0.000 0.937 28 F CB 1.122 40.267 39.000 0.242 0.000 1.282 28 F HN 0.018 nan 8.300 nan 0.000 0.460 32 A N -0.658 122.088 122.820 -0.123 0.000 2.119 32 A HA 0.017 4.337 4.320 0.000 0.000 0.217 32 A C 1.281 178.752 177.584 -0.188 0.000 1.153 32 A CA 1.258 53.202 52.037 -0.156 0.000 0.692 32 A CB -0.567 18.367 19.000 -0.109 0.000 0.799 32 A HN 0.467 nan 8.150 nan 0.000 0.458 33 E N -1.342 118.739 120.200 -0.199 0.000 2.479 33 E HA 0.320 4.670 4.350 0.000 0.000 0.193 33 E C 1.158 177.483 176.600 -0.460 0.000 1.049 33 E CA 0.674 56.901 56.400 -0.288 0.000 0.870 33 E CB 0.030 29.585 29.700 -0.241 0.000 0.944 33 E HN 0.665 nan 8.360 nan 0.000 0.492 34 G N 0.955 109.515 108.800 -0.400 0.000 2.141 34 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 34 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 34 G C -0.339 174.405 174.900 -0.259 0.000 0.982 34 G CA -0.285 44.614 45.100 -0.336 0.000 0.662 34 G HN 0.321 nan 8.290 nan 0.000 0.527 35 H N -0.175 118.882 119.070 -0.022 0.000 2.819 35 H HA 0.332 4.888 4.556 0.000 0.000 0.303 35 H C 0.371 175.731 175.328 0.053 0.000 1.058 35 H CA -0.519 55.563 56.048 0.057 0.000 1.471 35 H CB 0.122 29.925 29.762 0.068 0.000 1.480 35 H HN 0.278 nan 8.280 nan 0.000 0.517 36 Y N 2.668 123.138 120.300 0.282 0.000 2.632 36 Y HA -0.084 4.466 4.550 0.000 0.000 0.329 36 Y C 1.526 177.549 175.900 0.205 0.000 1.174 36 Y CA 0.149 58.401 58.100 0.254 0.000 1.469 36 Y CB 0.501 39.146 38.460 0.308 0.000 1.242 36 Y HN 0.527 nan 8.280 nan 0.000 0.540 37 L N 1.255 122.657 121.223 0.298 0.000 2.500 37 L HA 0.248 4.588 4.340 0.000 0.000 0.219 37 L C -0.013 176.964 176.870 0.177 0.000 1.057 37 L CA 0.409 55.366 54.840 0.194 0.000 0.854 37 L CB 0.391 42.520 42.059 0.117 0.000 1.078 37 L HN 0.519 nan 8.230 nan 0.000 0.480 38 D N -0.695 119.841 120.400 0.227 0.000 2.623 38 D HA 0.503 5.143 4.640 0.000 0.000 0.241 38 D C -1.456 175.032 176.300 0.313 0.000 1.241 38 D CA -0.127 54.013 54.000 0.233 0.000 0.788 38 D CB 2.953 43.830 40.800 0.129 0.000 1.413 38 D HN -0.177 nan 8.370 nan 0.000 0.429 39 V N 0.348 120.431 119.914 0.281 0.000 2.932 39 V HA 0.698 4.818 4.120 0.000 0.000 0.307 39 V C -0.489 175.577 176.094 -0.046 0.000 1.147 39 V CA -1.043 61.266 62.300 0.013 0.000 0.951 39 V CB 1.599 33.065 31.823 -0.595 0.000 1.031 39 V HN 0.672 nan 8.190 nan 0.000 0.426 40 N N 2.713 121.128 118.700 -0.475 0.000 2.458 40 N HA 0.560 5.300 4.740 0.000 0.000 0.271 40 N C -2.180 173.133 175.510 -0.328 0.000 1.210 40 N CA -1.953 50.628 53.050 -0.781 0.000 0.978 40 N CB 1.006 38.656 38.487 -1.395 0.000 1.206 40 N HN 0.348 nan 8.380 nan 0.000 0.536 41 P HA -0.086 nan 4.420 nan 0.000 0.216 41 P C 1.131 178.374 177.300 -0.094 0.000 1.150 41 P CA 2.408 65.435 63.100 -0.122 0.000 0.837 41 P CB -0.094 31.539 31.700 -0.110 0.000 0.786 42 A N -0.469 122.273 122.820 -0.129 0.000 1.892 42 A HA -0.217 4.103 4.320 0.000 0.000 0.218 42 A C 2.260 179.824 177.584 -0.034 0.000 1.188 42 A CA 1.627 53.621 52.037 -0.072 0.000 0.631 42 A CB -1.601 17.349 19.000 -0.082 0.000 0.822 42 A HN 0.100 nan 8.150 nan 0.000 0.447 43 I N -0.619 119.917 120.570 -0.057 0.000 2.252 43 I HA -0.288 3.882 4.170 0.000 0.000 0.245 43 I C 2.574 178.753 176.117 0.104 0.000 1.102 43 I CA 1.243 62.550 61.300 0.011 0.000 1.385 43 I CB -0.612 37.346 38.000 -0.070 0.000 1.064 43 I HN 0.412 nan 8.210 nan 0.000 0.414 44 C N 0.281 119.626 119.300 0.076 0.000 2.413 44 C HA -0.156 4.304 4.460 0.000 0.000 0.276 44 C C 3.199 178.272 174.990 0.138 0.000 1.236 44 C CA 1.226 60.348 59.018 0.174 0.000 1.735 44 C CB -0.986 26.826 27.740 0.120 0.000 2.031 44 C HN 0.502 nan 8.230 nan 0.000 0.474 45 S N 0.941 116.683 115.700 0.071 0.000 2.359 45 S HA -0.142 4.328 4.470 0.000 0.000 0.224 45 S C 2.195 176.831 174.600 0.059 0.000 1.035 45 S CA 1.487 59.718 58.200 0.053 0.000 1.018 45 S CB -0.548 62.666 63.200 0.024 0.000 0.876 45 S HN 0.725 nan 8.310 nan 0.000 0.448 46 A N 1.654 124.510 122.820 0.060 0.000 1.877 46 A HA -0.039 4.281 4.320 0.000 0.000 0.216 46 A C 2.107 179.734 177.584 0.071 0.000 1.186 46 A CA 1.623 53.691 52.037 0.051 0.000 0.620 46 A CB -0.658 18.368 19.000 0.043 0.000 0.822 46 A HN 0.685 nan 8.150 nan 0.000 0.443 47 I N -4.897 115.748 120.570 0.124 0.000 3.956 47 I HA 0.504 4.674 4.170 0.000 0.000 0.333 47 I C 1.124 177.389 176.117 0.246 0.000 1.302 47 I CA 0.651 62.043 61.300 0.154 0.000 1.122 47 I CB 0.155 38.219 38.000 0.107 0.000 1.013 47 I HN 0.396 nan 8.210 nan 0.000 0.405 48 G N 0.876 109.788 108.800 0.186 0.000 2.176 48 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 48 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 48 G C -0.402 174.526 174.900 0.048 0.000 1.024 48 G CA 0.166 45.324 45.100 0.096 0.000 0.755 48 G HN 0.478 nan 8.290 nan 0.000 0.507 49 Y N 0.471 120.776 120.300 0.009 0.000 2.446 49 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 49 Y C 1.243 177.195 175.900 0.087 0.000 1.055 49 Y CA -0.382 57.723 58.100 0.009 0.000 1.101 49 Y CB 1.502 39.908 38.460 -0.089 0.000 1.221 49 Y HN 0.327 nan 8.280 nan 0.000 0.460 50 T N -1.521 113.155 114.554 0.203 0.000 2.828 50 T HA 0.202 4.552 4.350 0.000 0.000 0.290 50 T C 1.339 176.188 174.700 0.248 0.000 1.019 50 T CA -0.614 61.592 62.100 0.176 0.000 1.031 50 T CB 1.002 69.935 68.868 0.108 0.000 1.001 50 T HN 0.815 nan 8.240 nan 0.000 0.531 51 R N 0.470 121.083 120.500 0.188 0.000 2.096 51 R HA -0.171 4.169 4.340 0.000 0.000 0.240 51 R C 1.538 177.963 176.300 0.208 0.000 1.139 51 R CA 2.306 58.519 56.100 0.188 0.000 0.952 51 R CB -0.649 29.729 30.300 0.130 0.000 0.854 51 R HN 0.773 nan 8.270 nan 0.000 0.436 52 D N 0.049 120.545 120.400 0.161 0.000 2.117 52 D HA -0.145 4.495 4.640 0.000 0.000 0.197 52 D C 1.732 178.134 176.300 0.169 0.000 0.987 52 D CA 1.467 55.552 54.000 0.143 0.000 0.829 52 D CB -0.071 40.789 40.800 0.100 0.000 0.961 52 D HN 0.424 nan 8.370 nan 0.000 0.460 53 E N -0.653 119.660 120.200 0.189 0.000 2.110 53 E HA -0.137 4.213 4.350 0.000 0.000 0.193 53 E C 1.838 178.588 176.600 0.249 0.000 0.988 53 E CA 0.426 56.951 56.400 0.208 0.000 0.804 53 E CB -0.175 29.653 29.700 0.213 0.000 0.745 53 E HN 0.311 nan 8.360 nan 0.000 0.458 54 F N 0.383 120.409 119.950 0.127 0.000 2.186 54 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 54 F C 1.623 177.428 175.800 0.007 0.000 1.090 54 F CA 0.349 58.322 58.000 -0.046 0.000 1.307 54 F CB 0.274 39.214 39.000 -0.099 0.000 1.019 54 F HN 0.017 nan 8.300 nan 0.000 0.489 55 L N -0.254 121.165 121.223 0.327 0.000 2.551 55 L HA -0.023 4.317 4.340 0.000 0.000 0.228 55 L C 2.146 179.152 176.870 0.226 0.000 1.153 55 L CA 1.059 56.064 54.840 0.275 0.000 0.851 55 L CB -1.377 40.803 42.059 0.203 0.000 0.959 55 L HN 0.112 nan 8.230 nan 0.000 0.451 56 A N -1.572 121.362 122.820 0.191 0.000 2.238 56 A HA 0.238 4.558 4.320 0.000 0.000 0.210 56 A C 1.020 178.706 177.584 0.170 0.000 1.179 56 A CA -0.053 52.074 52.037 0.150 0.000 0.827 56 A CB -0.136 18.933 19.000 0.114 0.000 0.856 56 A HN 0.217 nan 8.150 nan 0.000 0.488 57 L N 0.608 121.952 121.223 0.203 0.000 2.399 57 L HA 0.369 4.709 4.340 0.000 0.000 0.266 57 L C -0.747 176.388 176.870 0.441 0.000 1.114 57 L CA -0.771 54.197 54.840 0.213 0.000 0.804 57 L CB 0.851 42.903 42.059 -0.011 0.000 1.146 57 L HN 0.123 nan 8.230 nan 0.000 0.451 58 D N -0.266 120.361 120.400 0.379 0.000 2.269 58 D HA 0.126 4.766 4.640 0.000 0.000 0.244 58 D C -0.643 175.919 176.300 0.436 0.000 0.992 58 D CA -0.431 53.803 54.000 0.391 0.000 0.894 58 D CB 1.769 42.732 40.800 0.271 0.000 1.248 58 D HN 0.433 nan 8.370 nan 0.000 0.468 59 W N 1.531 122.872 121.300 0.068 0.000 2.493 59 W HA 0.123 4.783 4.660 -0.000 0.000 0.337 59 W C 0.839 177.455 176.519 0.161 0.000 1.234 59 W CA 1.559 58.936 57.345 0.054 0.000 1.286 59 W CB 0.157 29.541 29.460 -0.126 0.000 1.188 59 W HN 0.729 nan 8.180 nan 0.000 0.564 60 G N 2.584 111.297 108.800 -0.146 0.000 2.307 60 G HA2 -0.331 3.629 3.960 0.000 0.000 0.210 60 G HA3 -0.331 3.629 3.960 0.000 0.000 0.210 60 G C 0.547 175.436 174.900 -0.018 0.000 1.005 60 G CA 0.044 45.087 45.100 -0.094 0.000 0.634 60 G HN 0.517 nan 8.290 nan 0.000 0.496 61 V N 1.655 121.588 119.914 0.031 0.000 2.307 61 V HA -0.028 4.092 4.120 0.000 0.000 0.245 61 V C 2.877 178.956 176.094 -0.026 0.000 1.045 61 V CA 2.293 64.598 62.300 0.008 0.000 1.024 61 V CB -0.577 31.262 31.823 0.027 0.000 0.651 61 V HN 0.433 nan 8.190 nan 0.000 0.449 62 L N 0.854 122.043 121.223 -0.058 0.000 2.083 62 L HA -0.128 4.212 4.340 0.000 0.000 0.209 62 L C 2.221 179.138 176.870 0.079 0.000 1.083 62 L CA 1.904 56.709 54.840 -0.058 0.000 0.752 62 L CB -0.473 41.480 42.059 -0.178 0.000 0.899 62 L HN 0.554 nan 8.230 nan 0.000 0.433 63 S N -1.161 114.538 115.700 -0.002 0.000 2.597 63 S HA 0.137 4.607 4.470 0.000 0.000 0.224 63 S C 0.669 175.312 174.600 0.073 0.000 0.955 63 S CA -0.598 57.622 58.200 0.034 0.000 0.933 63 S CB -0.001 63.016 63.200 -0.306 0.000 0.788 63 S HN 0.337 nan 8.310 nan 0.000 0.488 64 R N 0.128 120.626 120.500 -0.004 0.000 3.188 64 R HA -0.144 4.196 4.340 0.000 0.000 0.247 64 R C 0.678 176.928 176.300 -0.084 0.000 0.918 64 R CA 0.476 56.505 56.100 -0.119 0.000 0.629 64 R CB -2.109 27.986 30.300 -0.341 0.000 1.087 64 R HN 0.622 nan 8.270 nan 0.000 0.462 65 G N -0.989 107.792 108.800 -0.032 0.000 3.519 65 G HA2 0.292 4.252 3.960 0.000 0.000 0.269 65 G HA3 0.292 4.252 3.960 0.000 0.000 0.269 65 G C 0.947 175.943 174.900 0.160 0.000 1.028 65 G CA -0.079 45.077 45.100 0.092 0.000 0.809 65 G HN 0.150 nan 8.290 nan 0.000 0.521 66 V N 0.407 120.363 119.914 0.070 0.000 2.331 66 V HA -0.091 4.029 4.120 0.000 0.000 0.242 66 V C 2.370 178.497 176.094 0.055 0.000 1.034 66 V CA 1.783 64.123 62.300 0.067 0.000 1.027 66 V CB -0.262 31.587 31.823 0.043 0.000 0.667 66 V HN 0.271 nan 8.190 nan 0.000 0.457 67 D N 1.108 121.523 120.400 0.026 0.000 2.117 67 D HA -0.152 4.488 4.640 0.000 0.000 0.197 67 D C 2.326 178.647 176.300 0.035 0.000 0.987 67 D CA 2.000 56.011 54.000 0.017 0.000 0.829 67 D CB -0.143 40.650 40.800 -0.010 0.000 0.961 67 D HN 0.583 nan 8.370 nan 0.000 0.460 68 S N -0.222 115.509 115.700 0.050 0.000 2.469 68 S HA 0.020 4.490 4.470 0.000 0.000 0.238 68 S C 1.888 176.548 174.600 0.099 0.000 0.998 68 S CA 1.248 59.491 58.200 0.072 0.000 0.957 68 S CB -0.033 63.221 63.200 0.089 0.000 0.764 68 S HN 0.399 nan 8.310 nan 0.000 0.514 69 G N 0.020 108.884 108.800 0.106 0.000 2.176 69 G HA2 -0.338 3.622 3.960 0.000 0.000 0.253 69 G HA3 -0.338 3.622 3.960 0.000 0.000 0.253 69 G C 0.410 175.390 174.900 0.134 0.000 0.979 69 G CA 0.325 45.483 45.100 0.097 0.000 0.641 69 G HN 0.600 nan 8.290 nan 0.000 0.530 70 W N 1.236 122.538 121.300 0.003 0.000 2.338 70 W HA 0.095 4.755 4.660 0.000 0.000 0.304 70 W C 2.432 178.973 176.519 0.035 0.000 1.212 70 W CA 3.251 60.601 57.345 0.010 0.000 1.264 70 W CB -0.415 29.031 29.460 -0.024 0.000 1.142 70 W HN 0.581 nan 8.180 nan 0.000 0.512 71 A N 0.718 123.611 122.820 0.122 0.000 1.858 71 A HA -0.086 4.234 4.320 0.000 0.000 0.216 71 A C 2.115 179.713 177.584 0.023 0.000 1.190 71 A CA 2.736 54.739 52.037 -0.056 0.000 0.617 71 A CB -1.628 17.419 19.000 0.079 0.000 0.827 71 A HN 0.435 nan 8.150 nan 0.000 0.443 72 A N -0.209 122.626 122.820 0.023 0.000 1.877 72 A HA 0.128 4.448 4.320 0.000 0.000 0.216 72 A C 2.537 180.084 177.584 -0.061 0.000 1.186 72 A CA 2.367 54.404 52.037 0.000 0.000 0.620 72 A CB -1.111 17.894 19.000 0.009 0.000 0.822 72 A HN 1.095 nan 8.150 nan 0.000 0.443 73 A N 0.247 123.008 122.820 -0.098 0.000 1.877 73 A HA -0.095 4.225 4.320 0.000 0.000 0.216 73 A C 2.553 180.026 177.584 -0.185 0.000 1.186 73 A CA 2.511 54.478 52.037 -0.117 0.000 0.620 73 A CB -1.050 17.897 19.000 -0.089 0.000 0.822 73 A HN 0.997 nan 8.150 nan 0.000 0.443 74 S N -0.299 115.187 115.700 -0.357 0.000 2.368 74 S HA -0.138 4.332 4.470 0.000 0.000 0.224 74 S C 1.879 176.361 174.600 -0.195 0.000 1.029 74 S CA 1.381 59.370 58.200 -0.353 0.000 0.988 74 S CB -0.722 62.001 63.200 -0.795 0.000 0.838 74 S HN 0.394 nan 8.310 nan 0.000 0.462 75 L N 2.456 123.588 121.223 -0.151 0.000 2.012 75 L HA 0.040 4.380 4.340 0.000 0.000 0.210 75 L C 2.780 179.531 176.870 -0.198 0.000 1.073 75 L CA 1.885 56.567 54.840 -0.264 0.000 0.748 75 L CB -1.363 40.565 42.059 -0.219 0.000 0.891 75 L HN 0.373 nan 8.230 nan 0.000 0.431 76 A N -0.511 122.227 122.820 -0.137 0.000 1.917 76 A HA -0.261 4.059 4.320 0.000 0.000 0.219 76 A C 2.409 179.931 177.584 -0.103 0.000 1.182 76 A CA 2.044 54.018 52.037 -0.106 0.000 0.633 76 A CB -0.601 18.353 19.000 -0.077 0.000 0.819 76 A HN 0.530 nan 8.150 nan 0.000 0.448 77 R N -0.690 119.747 120.500 -0.106 0.000 2.073 77 R HA -0.091 4.249 4.340 0.000 0.000 0.234 77 R C 2.077 178.316 176.300 -0.103 0.000 1.134 77 R CA 1.687 57.734 56.100 -0.089 0.000 0.952 77 R CB -0.570 29.683 30.300 -0.078 0.000 0.850 77 R HN 0.595 nan 8.270 nan 0.000 0.433 78 I N 0.243 120.729 120.570 -0.141 0.000 2.179 78 I HA -0.271 3.899 4.170 0.000 0.000 0.242 78 I C 2.335 178.369 176.117 -0.139 0.000 1.088 78 I CA 1.219 62.423 61.300 -0.161 0.000 1.357 78 I CB -0.308 37.549 38.000 -0.238 0.000 1.051 78 I HN -0.026 nan 8.210 nan 0.000 0.409 79 V N 0.975 120.801 119.914 -0.146 0.000 2.407 79 V HA -0.200 3.920 4.120 0.000 0.000 0.248 79 V C 2.388 178.430 176.094 -0.086 0.000 1.055 79 V CA 2.080 64.308 62.300 -0.120 0.000 1.049 79 V CB -1.175 30.574 31.823 -0.124 0.000 0.662 79 V HN 0.606 nan 8.190 nan 0.000 0.455 80 G N -0.921 107.832 108.800 -0.079 0.000 2.776 80 G HA2 0.276 4.236 3.960 0.000 0.000 0.209 80 G HA3 0.276 4.236 3.960 0.000 0.000 0.209 80 G C 1.164 176.034 174.900 -0.050 0.000 1.145 80 G CA 0.749 45.814 45.100 -0.058 0.000 0.791 80 G HN 1.026 nan 8.290 nan 0.000 0.530 81 G N -0.614 108.152 108.800 -0.058 0.000 2.138 81 G HA2 -0.202 3.759 3.960 0.000 0.000 0.193 81 G HA3 -0.202 3.759 3.960 0.000 0.000 0.193 81 G C -0.109 174.766 174.900 -0.041 0.000 0.998 81 G CA 0.165 45.239 45.100 -0.044 0.000 0.668 81 G HN 0.587 nan 8.290 nan 0.000 0.516 82 E N 1.222 121.389 120.200 -0.056 0.000 2.063 82 E HA 0.491 4.841 4.350 0.000 0.000 0.265 82 E C -2.443 174.105 176.600 -0.086 0.000 0.919 82 E CA -2.226 54.143 56.400 -0.052 0.000 0.756 82 E CB 1.394 31.069 29.700 -0.043 0.000 1.120 82 E HN 0.144 nan 8.360 nan 0.000 0.414 83 P HA -0.031 nan 4.420 nan 0.000 0.266 83 P C -0.707 176.492 177.300 -0.169 0.000 1.195 83 P CA 0.004 62.958 63.100 -0.244 0.000 0.768 83 P CB 0.495 31.994 31.700 -0.336 0.000 0.838 84 L N 3.927 125.047 121.223 -0.171 0.000 2.326 84 L HA 0.455 4.795 4.340 0.000 0.000 0.278 84 L C 0.183 177.052 176.870 -0.000 0.000 1.092 84 L CA -0.173 54.656 54.840 -0.019 0.000 0.810 84 L CB 0.304 42.410 42.059 0.079 0.000 1.153 84 L HN 0.309 nan 8.230 nan 0.000 0.439 85 R N 4.860 125.400 120.500 0.067 0.000 2.569 85 R HA 0.426 4.766 4.340 0.000 0.000 0.293 85 R C -1.612 174.759 176.300 0.118 0.000 1.186 85 R CA -0.418 55.735 56.100 0.089 0.000 0.956 85 R CB 1.136 31.471 30.300 0.059 0.000 1.196 85 R HN 0.840 nan 8.270 nan 0.000 0.444 86 E N 2.512 122.801 120.200 0.149 0.000 2.400 86 E HA 0.141 4.491 4.350 0.000 0.000 0.285 86 E C -1.474 175.198 176.600 0.120 0.000 1.005 86 E CA -0.567 55.924 56.400 0.152 0.000 0.816 86 E CB 1.756 31.607 29.700 0.252 0.000 1.220 86 E HN 0.516 nan 8.360 nan 0.000 0.426 87 E N 2.596 122.831 120.200 0.059 0.000 2.343 87 E HA 0.400 4.750 4.350 0.000 0.000 0.269 87 E C -0.518 176.046 176.600 -0.059 0.000 1.047 87 E CA -0.561 55.844 56.400 0.008 0.000 0.874 87 E CB 0.991 30.681 29.700 -0.017 0.000 1.033 87 E HN 0.159 nan 8.360 nan 0.000 0.409 88 R N 1.183 121.621 120.500 -0.104 0.000 2.604 88 R HA 0.317 4.657 4.340 0.000 0.000 0.281 88 R C -0.952 175.202 176.300 -0.243 0.000 1.020 88 R CA -0.694 55.269 56.100 -0.228 0.000 0.899 88 R CB 1.959 32.087 30.300 -0.286 0.000 1.205 88 R HN 0.438 nan 8.270 nan 0.000 0.450 89 T N 2.229 116.587 114.554 -0.327 0.000 2.794 89 T HA 0.317 4.667 4.350 0.000 0.000 0.296 89 T C 0.492 174.831 174.700 -0.602 0.000 0.949 89 T CA -0.447 61.338 62.100 -0.525 0.000 1.101 89 T CB 0.669 69.122 68.868 -0.692 0.000 0.905 89 T HN 0.389 nan 8.240 nan 0.000 0.516 90 V N 0.822 120.410 119.914 -0.543 0.000 2.667 90 V HA 0.675 4.795 4.120 0.000 0.000 0.308 90 V C -0.865 174.991 176.094 -0.396 0.000 1.048 90 V CA -1.307 60.813 62.300 -0.301 0.000 0.928 90 V CB 1.863 33.592 31.823 -0.156 0.000 1.004 90 V HN 0.827 nan 8.190 nan 0.000 0.444 91 W N 2.360 123.611 121.300 -0.082 0.000 2.429 91 W HA 0.527 5.187 4.660 0.000 0.000 0.314 91 W C 0.517 177.029 176.519 -0.011 0.000 1.062 91 W CA -0.172 57.145 57.345 -0.047 0.000 1.211 91 W CB 2.281 31.711 29.460 -0.050 0.000 1.305 91 W HN 0.927 nan 8.180 nan 0.000 0.476 92 T N -0.551 114.090 114.554 0.145 0.000 2.788 92 T HA 0.147 4.497 4.350 0.000 0.000 0.280 92 T C 1.310 176.110 174.700 0.166 0.000 0.984 92 T CA -0.306 61.883 62.100 0.150 0.000 0.972 92 T CB 1.505 70.419 68.868 0.077 0.000 1.039 92 T HN 0.364 nan 8.240 nan 0.000 0.530 93 R N 1.071 121.647 120.500 0.125 0.000 2.119 93 R HA -0.141 4.199 4.340 0.000 0.000 0.246 93 R C 1.576 177.845 176.300 -0.051 0.000 1.146 93 R CA 2.351 58.387 56.100 -0.106 0.000 0.962 93 R CB -1.226 28.869 30.300 -0.342 0.000 0.863 93 R HN 0.845 nan 8.270 nan 0.000 0.442 94 N N -1.326 117.366 118.700 -0.013 0.000 2.336 94 N HA 0.185 4.925 4.740 0.000 0.000 0.189 94 N C 0.480 176.007 175.510 0.028 0.000 1.113 94 N CA 0.641 53.688 53.050 -0.006 0.000 0.858 94 N CB 1.044 39.525 38.487 -0.010 0.000 0.970 94 N HN 0.442 nan 8.380 nan 0.000 0.471 95 G N 0.017 108.858 108.800 0.069 0.000 2.175 95 G HA2 -0.231 3.730 3.960 0.000 0.000 0.244 95 G HA3 -0.231 3.730 3.960 0.000 0.000 0.244 95 G C -0.613 174.378 174.900 0.152 0.000 0.982 95 G CA -0.314 44.859 45.100 0.122 0.000 0.641 95 G HN 0.261 nan 8.290 nan 0.000 0.527 96 D N 0.733 121.183 120.400 0.083 0.000 2.344 96 D HA 0.387 5.027 4.640 0.000 0.000 0.244 96 D C 0.758 177.034 176.300 -0.039 0.000 1.134 96 D CA 0.238 54.256 54.000 0.030 0.000 0.930 96 D CB 0.610 41.408 40.800 -0.003 0.000 1.175 96 D HN 0.450 nan 8.370 nan 0.000 0.437 97 Q N 0.400 120.104 119.800 -0.159 0.000 2.230 97 Q HA 0.487 4.827 4.340 0.000 0.000 0.253 97 Q C -0.890 174.940 176.000 -0.284 0.000 0.919 97 Q CA -0.754 54.799 55.803 -0.417 0.000 0.908 97 Q CB 1.354 29.810 28.738 -0.469 0.000 1.245 97 Q HN 0.157 nan 8.270 nan 0.000 0.437 98 L N 1.053 122.084 121.223 -0.319 0.000 2.381 98 L HA 0.512 4.852 4.340 0.000 0.000 0.268 98 L C -0.186 176.527 176.870 -0.263 0.000 0.997 98 L CA -0.442 54.270 54.840 -0.214 0.000 0.818 98 L CB 2.040 44.019 42.059 -0.133 0.000 1.310 98 L HN 0.474 nan 8.230 nan 0.000 0.416 99 T N 2.224 116.664 114.554 -0.191 0.000 2.779 99 T HA 0.746 5.096 4.350 0.000 0.000 0.280 99 T C -0.377 174.263 174.700 -0.099 0.000 0.987 99 T CA -0.527 61.470 62.100 -0.171 0.000 0.966 99 T CB 1.412 70.190 68.868 -0.150 0.000 0.933 99 T HN 0.508 nan 8.240 nan 0.000 0.442 100 V N 0.803 120.671 119.914 -0.077 0.000 3.040 100 V HA 0.696 4.816 4.120 0.000 0.000 0.312 100 V C -0.547 175.555 176.094 0.013 0.000 1.115 100 V CA -1.212 61.078 62.300 -0.016 0.000 0.998 100 V CB 2.139 33.970 31.823 0.014 0.000 1.042 100 V HN 0.842 nan 8.190 nan 0.000 0.433 101 E N 1.942 122.170 120.200 0.046 0.000 2.146 101 E HA 0.552 4.902 4.350 0.000 0.000 0.282 101 E C -1.335 175.344 176.600 0.132 0.000 0.989 101 E CA -0.635 55.810 56.400 0.075 0.000 0.799 101 E CB 1.409 31.148 29.700 0.064 0.000 1.088 101 E HN 0.727 nan 8.360 nan 0.000 0.397 102 L N 2.923 124.255 121.223 0.181 0.000 2.309 102 L HA 0.415 4.755 4.340 0.000 0.000 0.282 102 L C -0.231 176.781 176.870 0.236 0.000 1.036 102 L CA -0.592 54.418 54.840 0.283 0.000 0.806 102 L CB 1.835 44.138 42.059 0.407 0.000 1.220 102 L HN 0.468 nan 8.230 nan 0.000 0.429 103 S N 1.577 117.404 115.700 0.213 0.000 2.526 103 S HA 0.860 5.330 4.470 0.000 0.000 0.293 103 S C -0.729 173.918 174.600 0.078 0.000 1.092 103 S CA -0.654 57.622 58.200 0.127 0.000 0.980 103 S CB 2.157 65.447 63.200 0.149 0.000 1.048 103 S HN 0.706 nan 8.310 nan 0.000 0.483 104 A N 2.275 125.049 122.820 -0.076 0.000 2.488 104 A HA 0.772 5.092 4.320 0.000 0.000 0.298 104 A C -1.672 175.710 177.584 -0.337 0.000 1.044 104 A CA -0.662 51.299 52.037 -0.128 0.000 0.693 104 A CB 0.909 19.864 19.000 -0.075 0.000 1.272 104 A HN 0.891 nan 8.150 nan 0.000 0.402 105 H N 0.564 119.571 119.070 -0.106 0.000 2.667 105 H HA 0.516 5.072 4.556 0.000 0.000 0.353 105 H C -0.723 174.538 175.328 -0.113 0.000 1.072 105 H CA -0.550 55.444 56.048 -0.089 0.000 1.214 105 H CB 1.795 31.515 29.762 -0.070 0.000 1.600 105 H HN 0.640 nan 8.280 nan 0.000 0.527 106 L N 3.859 125.073 121.223 -0.015 0.000 2.360 106 L HA 0.242 4.582 4.340 0.000 0.000 0.276 106 L C -0.992 175.863 176.870 -0.025 0.000 1.121 106 L CA 0.196 55.006 54.840 -0.050 0.000 0.845 106 L CB -0.108 41.910 42.059 -0.067 0.000 1.143 106 L HN 0.528 nan 8.230 nan 0.000 0.452 107 L N 6.937 128.129 121.223 -0.052 0.000 2.399 107 L HA 0.381 4.721 4.340 0.000 0.000 0.265 107 L C -1.227 175.606 176.870 -0.062 0.000 1.089 107 L CA -1.659 53.145 54.840 -0.060 0.000 0.802 107 L CB 0.482 42.488 42.059 -0.088 0.000 1.180 107 L HN 0.503 nan 8.230 nan 0.000 0.454 108 P HA -0.165 nan 4.420 nan 0.000 0.219 108 P C 0.680 177.943 177.300 -0.062 0.000 1.146 108 P CA 1.121 64.187 63.100 -0.057 0.000 0.808 108 P CB 0.027 31.693 31.700 -0.056 0.000 0.779 109 D N -2.237 118.118 120.400 -0.075 0.000 2.347 109 D HA 0.006 4.646 4.640 0.000 0.000 0.213 109 D C 1.354 177.613 176.300 -0.069 0.000 0.985 109 D CA 1.061 55.016 54.000 -0.076 0.000 0.879 109 D CB -0.258 40.485 40.800 -0.095 0.000 0.919 109 D HN 0.247 nan 8.370 nan 0.000 0.526 110 G N 0.779 109.537 108.800 -0.070 0.000 2.201 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.212 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.212 110 G C 0.205 175.059 174.900 -0.077 0.000 0.994 110 G CA -0.102 44.957 45.100 -0.068 0.000 0.644 110 G HN 0.367 nan 8.290 nan 0.000 0.508 111 K N -0.115 120.235 120.400 -0.083 0.000 2.090 111 K HA 0.736 5.056 4.320 0.000 0.000 0.250 111 K C 0.045 176.585 176.600 -0.100 0.000 1.004 111 K CA -0.575 55.660 56.287 -0.087 0.000 0.919 111 K CB 1.289 33.738 32.500 -0.085 0.000 1.045 111 K HN 0.190 nan 8.250 nan 0.000 0.471 112 I N 2.376 122.878 120.570 -0.113 0.000 2.404 112 I HA 0.191 4.361 4.170 0.000 0.000 0.293 112 I C -0.911 175.130 176.117 -0.127 0.000 0.992 112 I CA -0.985 60.234 61.300 -0.135 0.000 1.149 112 I CB 1.376 39.249 38.000 -0.211 0.000 1.315 112 I HN 0.295 nan 8.210 nan 0.000 0.446 113 L N 6.659 127.809 121.223 -0.121 0.000 2.272 113 L HA 0.770 5.110 4.340 0.000 0.000 0.289 113 L C 0.029 176.732 176.870 -0.277 0.000 1.032 113 L CA 0.268 55.023 54.840 -0.142 0.000 0.810 113 L CB 1.076 43.098 42.059 -0.062 0.000 1.205 113 L HN 0.608 nan 8.230 nan 0.000 0.422 114 G N 5.717 114.102 108.800 -0.690 0.000 2.448 114 G HA2 0.688 4.648 3.960 0.000 0.000 0.324 114 G HA3 0.688 4.648 3.960 0.000 0.000 0.324 114 G C -1.154 173.271 174.900 -0.792 0.000 1.203 114 G CA -0.595 43.820 45.100 -1.143 0.000 0.954 114 G HN 0.620 nan 8.290 nan 0.000 0.480 115 I N 0.678 121.094 120.570 -0.258 0.000 2.569 115 I HA 0.607 4.777 4.170 0.000 0.000 0.296 115 I C 0.049 176.289 176.117 0.205 0.000 1.028 115 I CA -1.009 60.289 61.300 -0.004 0.000 1.082 115 I CB 2.422 40.444 38.000 0.038 0.000 1.264 115 I HN 0.568 nan 8.210 nan 0.000 0.429 116 A N 6.408 129.371 122.820 0.238 0.000 2.319 116 A HA 0.769 5.089 4.320 0.000 0.000 0.310 116 A C -0.651 177.008 177.584 0.125 0.000 1.152 116 A CA -0.622 51.557 52.037 0.238 0.000 0.783 116 A CB 0.909 20.079 19.000 0.283 0.000 1.184 116 A HN 0.755 nan 8.150 nan 0.000 0.474 117 R N 1.887 122.444 120.500 0.096 0.000 2.494 117 R HA 0.331 4.671 4.340 0.000 0.000 0.305 117 R C -1.133 175.190 176.300 0.039 0.000 0.959 117 R CA -0.884 55.251 56.100 0.058 0.000 0.864 117 R CB 1.805 32.137 30.300 0.053 0.000 1.159 117 R HN 0.776 nan 8.270 nan 0.000 0.446 118 D N 1.861 122.274 120.400 0.022 0.000 2.382 118 D HA 0.229 4.869 4.640 0.000 0.000 0.240 118 D C -0.207 176.094 176.300 0.001 0.000 1.146 118 D CA 0.311 54.313 54.000 0.004 0.000 0.897 118 D CB 1.288 42.086 40.800 -0.004 0.000 1.197 118 D HN 0.269 nan 8.370 nan 0.000 0.432 119 V N 0.000 119.907 119.914 -0.012 0.000 2.409 119 V HA 0.000 4.120 4.120 0.000 0.000 0.244 119 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 119 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 119 V HN 0.000 nan 8.190 nan 0.000 0.556