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 2qm2_1_A DATA FIRST_RESID 5 DATA SEQUENCE FGXKXELQQF LDALASSPEK IEFETTXAVI EDNYDFTPAA FTNGNTQNDA DATA SEQUENCE NENNGSCKIF AFGLLNALDK EATLACFGRF YREDVLLHPE NNDHQNIRNF DATA SEQUENCE XVTGWEGIQF ETSALTAK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.794 175.800 -0.009 0.000 0.967 5 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 5 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 11 L N 4.249 125.496 121.223 0.040 0.000 2.017 11 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 11 L C 2.129 179.111 176.870 0.187 0.000 1.073 11 L CA 2.408 57.320 54.840 0.120 0.000 0.745 11 L CB -0.384 41.715 42.059 0.066 0.000 0.894 11 L HN 0.599 nan 8.230 nan 0.000 0.432 12 Q N -0.830 119.033 119.800 0.104 0.000 2.167 12 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 12 Q C 2.246 178.305 176.000 0.098 0.000 0.970 12 Q CA 1.682 57.538 55.803 0.089 0.000 0.855 12 Q CB -0.255 28.508 28.738 0.041 0.000 0.911 12 Q HN 0.611 nan 8.270 nan 0.000 0.438 13 Q N -0.722 119.137 119.800 0.100 0.000 2.046 13 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 13 Q C 1.720 177.792 176.000 0.121 0.000 0.975 13 Q CA 1.661 57.514 55.803 0.084 0.000 0.836 13 Q CB -0.727 28.050 28.738 0.066 0.000 0.896 13 Q HN 0.487 nan 8.270 nan 0.000 0.428 14 F N 0.103 120.077 119.950 0.039 0.000 2.087 14 F HA -0.282 4.244 4.527 -0.003 0.000 0.299 14 F C 1.622 177.473 175.800 0.085 0.000 1.100 14 F CA 1.782 59.818 58.000 0.060 0.000 1.226 14 F CB -0.127 38.925 39.000 0.087 0.000 0.983 14 F HN 0.138 nan 8.300 nan 0.000 0.479 15 L N -0.451 120.897 121.223 0.208 0.000 2.093 15 L HA -0.184 4.154 4.340 -0.002 0.000 0.208 15 L C 2.031 178.888 176.870 -0.022 0.000 1.085 15 L CA 1.130 56.029 54.840 0.098 0.000 0.755 15 L CB -0.753 41.394 42.059 0.146 0.000 0.904 15 L HN 0.075 nan 8.230 nan 0.000 0.435 16 D N 0.311 120.706 120.400 -0.009 0.000 2.097 16 D HA -0.123 4.515 4.640 -0.002 0.000 0.197 16 D C 2.298 178.561 176.300 -0.061 0.000 0.984 16 D CA 1.479 55.465 54.000 -0.023 0.000 0.826 16 D CB -0.151 40.647 40.800 -0.004 0.000 0.973 16 D HN 0.248 nan 8.370 nan 0.000 0.460 17 A N 1.346 124.111 122.820 -0.091 0.000 1.892 17 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 17 A C 2.257 179.725 177.584 -0.194 0.000 1.188 17 A CA 1.157 53.116 52.037 -0.131 0.000 0.631 17 A CB -0.991 17.920 19.000 -0.148 0.000 0.822 17 A HN 0.306 nan 8.150 nan 0.000 0.447 18 L N -0.878 120.147 121.223 -0.329 0.000 2.042 18 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 18 L C 2.852 179.652 176.870 -0.116 0.000 1.076 18 L CA 1.848 56.509 54.840 -0.299 0.000 0.749 18 L CB -0.675 41.155 42.059 -0.381 0.000 0.893 18 L HN 0.466 nan 8.230 nan 0.000 0.432 19 A N -0.012 122.762 122.820 -0.076 0.000 1.845 19 A HA -0.246 4.073 4.320 -0.002 0.000 0.215 19 A C 2.455 180.025 177.584 -0.022 0.000 1.195 19 A CA 2.400 54.420 52.037 -0.028 0.000 0.616 19 A CB -0.924 18.067 19.000 -0.015 0.000 0.832 19 A HN 0.654 nan 8.150 nan 0.000 0.443 20 S N -1.078 114.603 115.700 -0.031 0.000 2.355 20 S HA 0.017 4.486 4.470 -0.002 0.000 0.222 20 S C 0.928 175.517 174.600 -0.018 0.000 1.031 20 S CA 1.127 59.315 58.200 -0.020 0.000 0.993 20 S CB -0.268 62.920 63.200 -0.020 0.000 0.859 20 S HN 0.328 nan 8.310 nan 0.000 0.453 21 S N 2.425 118.105 115.700 -0.033 0.000 2.112 21 S HA 0.384 4.853 4.470 -0.002 0.000 0.151 21 S C -2.232 172.352 174.600 -0.028 0.000 1.723 21 S CA -1.069 57.118 58.200 -0.023 0.000 1.263 21 S CB 1.586 64.773 63.200 -0.021 0.000 1.194 21 S HN 0.276 nan 8.310 nan 0.000 0.419 22 P HA -0.228 nan 4.420 nan 0.000 0.216 22 P C 1.629 178.953 177.300 0.041 0.000 1.154 22 P CA 1.380 64.486 63.100 0.010 0.000 0.865 22 P CB 0.102 31.834 31.700 0.053 0.000 0.789 23 E N 1.332 121.560 120.200 0.047 0.000 2.333 23 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 23 E C 1.077 177.698 176.600 0.035 0.000 1.007 23 E CA 1.279 57.711 56.400 0.053 0.000 0.845 23 E CB -0.686 29.036 29.700 0.037 0.000 0.766 23 E HN 0.289 nan 8.360 nan 0.000 0.507 24 K N 0.274 120.683 120.400 0.015 0.000 2.404 24 K HA 0.210 4.528 4.320 -0.002 0.000 0.194 24 K C 0.175 176.782 176.600 0.012 0.000 1.023 24 K CA -0.234 56.058 56.287 0.009 0.000 1.094 24 K CB 0.516 33.014 32.500 -0.004 0.000 0.841 24 K HN 0.063 nan 8.250 nan 0.000 0.523 25 I N 1.806 122.386 120.570 0.018 0.000 2.441 25 I HA 0.150 4.319 4.170 -0.002 0.000 0.287 25 I C 0.213 176.386 176.117 0.094 0.000 1.049 25 I CA -0.217 61.103 61.300 0.033 0.000 1.381 25 I CB 0.994 38.990 38.000 -0.008 0.000 1.409 25 I HN 0.010 nan 8.210 nan 0.000 0.523 26 E N 3.281 123.549 120.200 0.114 0.000 2.227 26 E HA 0.261 4.609 4.350 -0.002 0.000 0.268 26 E C 0.305 176.994 176.600 0.148 0.000 0.907 26 E CA -0.603 55.867 56.400 0.118 0.000 0.786 26 E CB 1.495 31.242 29.700 0.078 0.000 1.191 26 E HN 0.373 nan 8.360 nan 0.000 0.411 27 F N 2.415 122.379 119.950 0.024 0.000 2.102 27 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 27 F C 1.417 177.210 175.800 -0.012 0.000 1.105 27 F CA 1.848 59.870 58.000 0.037 0.000 1.239 27 F CB 0.255 39.349 39.000 0.156 0.000 0.991 27 F HN 0.555 nan 8.300 nan 0.000 0.474 28 E N -0.194 120.078 120.200 0.120 0.000 2.147 28 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 28 E C 2.096 178.609 176.600 -0.146 0.000 1.005 28 E CA 2.084 58.471 56.400 -0.022 0.000 0.810 28 E CB -1.161 28.575 29.700 0.060 0.000 0.736 28 E HN 0.366 nan 8.360 nan 0.000 0.460 29 T N 0.642 115.145 114.554 -0.084 0.000 2.737 29 T HA -0.060 4.289 4.350 -0.002 0.000 0.265 29 T C 1.033 175.560 174.700 -0.289 0.000 1.038 29 T CA 1.392 63.451 62.100 -0.069 0.000 1.144 29 T CB -0.371 68.567 68.868 0.116 0.000 0.866 29 T HN 0.233 nan 8.240 nan 0.000 0.434 33 V N 1.368 121.004 119.914 -0.463 0.000 2.332 33 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 33 V C 2.341 178.235 176.094 -0.334 0.000 1.055 33 V CA 2.490 64.505 62.300 -0.475 0.000 1.038 33 V CB -0.756 30.519 31.823 -0.912 0.000 0.651 33 V HN 0.583 nan 8.190 nan 0.000 0.450 34 I N -0.749 119.567 120.570 -0.424 0.000 2.333 34 I HA -0.120 4.049 4.170 -0.002 0.000 0.246 34 I C 2.692 178.808 176.117 -0.001 0.000 1.106 34 I CA 1.132 62.337 61.300 -0.158 0.000 1.411 34 I CB -0.292 37.445 38.000 -0.438 0.000 1.082 34 I HN 0.276 nan 8.210 nan 0.000 0.420 35 E N 0.904 121.021 120.200 -0.138 0.000 2.106 35 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 35 E C 1.405 177.972 176.600 -0.055 0.000 0.984 35 E CA 1.236 57.588 56.400 -0.080 0.000 0.806 35 E CB -0.028 29.600 29.700 -0.119 0.000 0.750 35 E HN 0.407 nan 8.360 nan 0.000 0.458 36 D N -0.156 120.186 120.400 -0.096 0.000 2.312 36 D HA -0.086 4.553 4.640 -0.002 0.000 0.211 36 D C 1.307 177.530 176.300 -0.128 0.000 0.964 36 D CA 0.737 54.676 54.000 -0.101 0.000 0.877 36 D CB -0.119 40.610 40.800 -0.117 0.000 0.924 36 D HN 0.137 nan 8.370 nan 0.000 0.515 37 N N -1.855 116.747 118.700 -0.164 0.000 2.210 37 N HA 0.056 4.795 4.740 -0.002 0.000 0.203 37 N C -0.929 174.211 175.510 -0.618 0.000 1.175 37 N CA 0.048 52.858 53.050 -0.401 0.000 0.894 37 N CB 0.878 39.057 38.487 -0.514 0.000 1.041 37 N HN -0.027 nan 8.380 nan 0.000 0.506 38 Y N -0.567 119.727 120.300 -0.010 0.000 2.562 38 Y HA 0.291 4.840 4.550 -0.001 0.000 0.345 38 Y C -0.893 175.023 175.900 0.027 0.000 1.045 38 Y CA -1.388 56.721 58.100 0.014 0.000 1.028 38 Y CB 1.367 39.850 38.460 0.037 0.000 1.297 38 Y HN -0.179 nan 8.280 nan 0.000 0.463 39 D N 1.325 121.849 120.400 0.206 0.000 2.302 39 D HA 0.263 4.902 4.640 -0.002 0.000 0.248 39 D C -1.396 175.031 176.300 0.211 0.000 1.094 39 D CA -0.072 54.023 54.000 0.157 0.000 0.897 39 D CB 0.707 41.558 40.800 0.086 0.000 1.200 39 D HN 0.385 nan 8.370 nan 0.000 0.429 40 F N 2.486 122.455 119.950 0.032 0.000 2.443 40 F HA 0.471 4.996 4.527 -0.003 0.000 0.335 40 F C -0.592 175.217 175.800 0.015 0.000 1.104 40 F CA -0.533 57.473 58.000 0.010 0.000 1.013 40 F CB 1.803 40.804 39.000 0.001 0.000 1.136 40 F HN 0.163 nan 8.300 nan 0.000 0.470 41 T N 7.488 121.572 114.554 -0.784 0.000 2.906 41 T HA 0.405 4.754 4.350 -0.002 0.000 0.302 41 T C -2.856 171.253 174.700 -0.984 0.000 1.002 41 T CA -2.068 59.608 62.100 -0.708 0.000 0.988 41 T CB 0.933 69.635 68.868 -0.277 0.000 0.972 41 T HN 0.329 nan 8.240 nan 0.000 0.447 42 P HA 0.298 nan 4.420 nan 0.000 0.260 42 P C -1.231 175.991 177.300 -0.130 0.000 1.172 42 P CA 0.162 62.978 63.100 -0.473 0.000 0.760 42 P CB 0.312 31.920 31.700 -0.153 0.000 0.773 43 A N 3.433 126.303 122.820 0.084 0.000 2.393 43 A HA 0.733 5.052 4.320 -0.002 0.000 0.306 43 A C -0.390 177.392 177.584 0.329 0.000 1.050 43 A CA -0.687 51.472 52.037 0.204 0.000 0.724 43 A CB 1.525 20.701 19.000 0.295 0.000 1.248 43 A HN 0.500 nan 8.150 nan 0.000 0.424 44 A N 1.266 124.227 122.820 0.234 0.000 2.425 44 A HA 0.739 5.058 4.320 -0.002 0.000 0.249 44 A C -0.354 177.371 177.584 0.235 0.000 1.084 44 A CA 0.119 52.271 52.037 0.191 0.000 0.781 44 A CB -0.372 18.673 19.000 0.074 0.000 1.019 44 A HN 1.851 nan 8.150 nan 0.000 0.490 45 F N -0.665 119.188 119.950 -0.160 0.000 2.654 45 F HA 0.707 5.233 4.527 -0.001 0.000 0.308 45 F C -0.200 175.447 175.800 -0.255 0.000 1.108 45 F CA -0.599 57.176 58.000 -0.376 0.000 0.957 45 F CB 0.942 39.328 39.000 -1.024 0.000 1.309 45 F HN 0.600 nan 8.300 nan 0.000 0.446 46 T N 0.079 114.512 114.554 -0.201 0.000 2.925 46 T HA 0.631 4.979 4.350 -0.002 0.000 0.285 46 T C -1.138 173.469 174.700 -0.154 0.000 1.021 46 T CA -0.634 61.330 62.100 -0.225 0.000 1.042 46 T CB 1.619 70.420 68.868 -0.113 0.000 1.037 46 T HN 0.904 nan 8.240 nan 0.000 0.481 47 N N 0.273 118.872 118.700 -0.168 0.000 2.621 47 N HA 0.415 5.154 4.740 -0.002 0.000 0.271 47 N C 0.989 176.460 175.510 -0.066 0.000 1.181 47 N CA 0.535 53.517 53.050 -0.113 0.000 0.805 47 N CB 0.739 39.132 38.487 -0.157 0.000 1.351 47 N HN 1.099 nan 8.380 nan 0.000 0.539 48 G N 3.829 112.613 108.800 -0.027 0.000 2.690 48 G HA2 -0.463 3.495 3.960 -0.002 0.000 0.362 48 G HA3 -0.463 3.495 3.960 -0.002 0.000 0.362 48 G C 0.878 175.758 174.900 -0.033 0.000 1.132 48 G CA 1.153 46.243 45.100 -0.017 0.000 0.922 48 G HN 0.608 nan 8.290 nan 0.000 0.595 49 N N 1.463 120.144 118.700 -0.032 0.000 2.280 49 N HA 0.249 4.988 4.740 -0.002 0.000 0.192 49 N C 0.632 176.109 175.510 -0.056 0.000 1.109 49 N CA 1.194 54.221 53.050 -0.037 0.000 0.855 49 N CB 0.223 38.695 38.487 -0.024 0.000 0.974 49 N HN 0.817 nan 8.380 nan 0.000 0.482 50 T N -1.192 113.315 114.554 -0.078 0.000 2.902 50 T HA 0.536 4.885 4.350 -0.002 0.000 0.283 50 T C -0.239 174.351 174.700 -0.183 0.000 1.009 50 T CA -0.892 61.139 62.100 -0.116 0.000 1.051 50 T CB 1.858 70.659 68.868 -0.113 0.000 0.999 50 T HN 0.040 nan 8.240 nan 0.000 0.474 51 Q N 1.620 121.302 119.800 -0.195 0.000 2.340 51 Q HA 0.451 4.789 4.340 -0.002 0.000 0.268 51 Q C -1.475 174.339 176.000 -0.311 0.000 1.031 51 Q CA -0.633 55.015 55.803 -0.258 0.000 0.804 51 Q CB 1.248 29.889 28.738 -0.161 0.000 1.286 51 Q HN 0.629 nan 8.270 nan 0.000 0.448 52 N N 3.852 122.240 118.700 -0.520 0.000 2.392 52 N HA 0.285 5.024 4.740 -0.002 0.000 0.283 52 N C -1.088 174.291 175.510 -0.218 0.000 1.003 52 N CA -0.584 52.209 53.050 -0.429 0.000 0.892 52 N CB 1.322 39.361 38.487 -0.745 0.000 1.193 52 N HN 0.672 nan 8.380 nan 0.000 0.487 53 D N 0.813 121.166 120.400 -0.079 0.000 2.398 53 D HA 0.192 4.831 4.640 -0.002 0.000 0.247 53 D C 0.459 176.803 176.300 0.075 0.000 1.227 53 D CA -0.172 53.827 54.000 -0.003 0.000 0.980 53 D CB 0.709 41.510 40.800 0.002 0.000 1.106 53 D HN 0.517 nan 8.370 nan 0.000 0.493 54 A N 1.196 124.071 122.820 0.092 0.000 2.561 54 A HA 0.054 4.373 4.320 -0.002 0.000 0.234 54 A C 0.960 178.630 177.584 0.144 0.000 1.055 54 A CA 0.076 52.191 52.037 0.129 0.000 0.756 54 A CB -0.137 18.910 19.000 0.077 0.000 0.986 54 A HN 0.662 nan 8.150 nan 0.000 0.505 55 N N -0.892 117.938 118.700 0.217 0.000 2.936 55 N HA -0.159 4.580 4.740 -0.002 0.000 0.236 55 N C 0.010 175.636 175.510 0.193 0.000 0.930 55 N CA 1.774 54.961 53.050 0.227 0.000 0.966 55 N CB -0.947 37.632 38.487 0.153 0.000 1.090 55 N HN 0.976 nan 8.380 nan 0.000 0.592 56 E N 0.989 121.298 120.200 0.182 0.000 2.156 56 E HA 0.272 4.621 4.350 -0.002 0.000 0.279 56 E C -0.050 176.661 176.600 0.185 0.000 0.965 56 E CA -0.357 56.121 56.400 0.130 0.000 0.789 56 E CB 0.341 30.076 29.700 0.058 0.000 1.098 56 E HN 0.122 nan 8.360 nan 0.000 0.397 57 N N 3.742 122.532 118.700 0.151 0.000 2.721 57 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 57 N C 0.118 175.791 175.510 0.271 0.000 1.072 57 N CA 0.569 53.732 53.050 0.188 0.000 0.710 57 N CB -1.032 37.571 38.487 0.193 0.000 0.993 57 N HN 0.634 nan 8.380 nan 0.000 0.547 58 N N 0.396 119.229 118.700 0.221 0.000 2.165 58 N HA -0.207 4.532 4.740 -0.002 0.000 0.198 58 N C 1.921 177.436 175.510 0.007 0.000 0.999 58 N CA 1.847 54.978 53.050 0.135 0.000 0.893 58 N CB -0.667 37.830 38.487 0.017 0.000 1.025 58 N HN 0.637 nan 8.380 nan 0.000 0.456 59 G N -0.237 108.609 108.800 0.076 0.000 2.459 59 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.217 59 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.217 59 G C 1.797 176.736 174.900 0.065 0.000 1.183 59 G CA 1.251 46.430 45.100 0.131 0.000 0.776 59 G HN 0.361 nan 8.290 nan 0.000 0.552 60 S N -0.750 115.078 115.700 0.214 0.000 2.368 60 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 60 S C 2.361 176.988 174.600 0.045 0.000 1.029 60 S CA 1.032 59.367 58.200 0.226 0.000 0.988 60 S CB -0.627 62.891 63.200 0.529 0.000 0.838 60 S HN 0.565 nan 8.310 nan 0.000 0.462 61 C N 2.254 121.660 119.300 0.176 0.000 2.413 61 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 61 C C 2.525 177.515 174.990 0.001 0.000 1.228 61 C CA 1.236 60.247 59.018 -0.010 0.000 1.731 61 C CB -1.139 26.788 27.740 0.311 0.000 2.042 61 C HN 0.549 nan 8.230 nan 0.000 0.468 62 K N 0.145 120.490 120.400 -0.092 0.000 2.032 62 K HA -0.121 4.198 4.320 -0.002 0.000 0.209 62 K C 1.748 178.207 176.600 -0.235 0.000 1.048 62 K CA 1.959 58.126 56.287 -0.201 0.000 0.927 62 K CB -0.312 31.957 32.500 -0.386 0.000 0.712 62 K HN 0.563 nan 8.250 nan 0.000 0.441 63 I N 0.275 120.609 120.570 -0.394 0.000 2.127 63 I HA -0.288 3.881 4.170 -0.002 0.000 0.241 63 I C 1.999 177.987 176.117 -0.215 0.000 1.075 63 I CA 1.545 62.559 61.300 -0.476 0.000 1.334 63 I CB -0.327 37.062 38.000 -1.017 0.000 1.040 63 I HN 0.077 nan 8.210 nan 0.000 0.405 64 F N 0.658 120.599 119.950 -0.014 0.000 2.095 64 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 64 F C 2.643 178.552 175.800 0.180 0.000 1.104 64 F CA 1.058 59.139 58.000 0.134 0.000 1.232 64 F CB -0.724 38.336 39.000 0.099 0.000 0.987 64 F HN 0.036 nan 8.300 nan 0.000 0.475 65 A N -0.120 122.770 122.820 0.115 0.000 1.933 65 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 65 A C 2.004 179.490 177.584 -0.164 0.000 1.175 65 A CA 1.421 53.311 52.037 -0.244 0.000 0.628 65 A CB -1.318 17.436 19.000 -0.411 0.000 0.814 65 A HN 0.461 nan 8.150 nan 0.000 0.444 66 F N 1.134 120.926 119.950 -0.263 0.000 2.234 66 F HA 0.013 4.538 4.527 -0.003 0.000 0.299 66 F C 2.161 177.911 175.800 -0.083 0.000 1.087 66 F CA 1.395 59.219 58.000 -0.294 0.000 1.340 66 F CB -0.416 38.394 39.000 -0.317 0.000 1.031 66 F HN 0.192 nan 8.300 nan 0.000 0.500 67 G N 0.265 109.136 108.800 0.118 0.000 2.484 67 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.218 67 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.218 67 G C 1.673 176.560 174.900 -0.022 0.000 1.130 67 G CA 0.731 45.965 45.100 0.224 0.000 0.784 67 G HN 0.434 nan 8.290 nan 0.000 0.543 68 L N -0.200 120.909 121.223 -0.189 0.000 2.095 68 L HA 0.175 4.514 4.340 -0.002 0.000 0.204 68 L C 2.696 179.375 176.870 -0.319 0.000 1.080 68 L CA 0.371 54.956 54.840 -0.425 0.000 0.759 68 L CB -0.200 41.623 42.059 -0.392 0.000 0.914 68 L HN 0.146 nan 8.230 nan 0.000 0.439 69 L N -0.318 120.726 121.223 -0.299 0.000 2.291 69 L HA -0.112 4.227 4.340 -0.002 0.000 0.214 69 L C 1.273 178.005 176.870 -0.229 0.000 1.120 69 L CA 0.833 55.524 54.840 -0.248 0.000 0.799 69 L CB -0.315 41.596 42.059 -0.247 0.000 0.925 69 L HN 0.402 nan 8.230 nan 0.000 0.446 70 N N -0.270 118.249 118.700 -0.302 0.000 2.187 70 N HA 0.195 4.934 4.740 -0.002 0.000 0.212 70 N C 0.719 176.132 175.510 -0.161 0.000 1.152 70 N CA 0.739 53.637 53.050 -0.254 0.000 0.872 70 N CB 1.157 39.388 38.487 -0.426 0.000 1.025 70 N HN 0.118 nan 8.380 nan 0.000 0.514 71 A N 0.815 123.534 122.820 -0.167 0.000 2.822 71 A HA -0.197 4.122 4.320 -0.002 0.000 0.287 71 A C 0.122 177.691 177.584 -0.024 0.000 1.479 71 A CA 0.460 52.420 52.037 -0.127 0.000 0.779 71 A CB -2.370 16.571 19.000 -0.098 0.000 1.022 71 A HN 0.316 nan 8.150 nan 0.000 0.532 72 L N 0.267 121.517 121.223 0.044 0.000 2.397 72 L HA 0.249 4.587 4.340 -0.002 0.000 0.271 72 L C 0.931 178.045 176.870 0.406 0.000 1.148 72 L CA -0.621 54.336 54.840 0.195 0.000 0.825 72 L CB 0.365 42.566 42.059 0.238 0.000 1.117 72 L HN 0.419 nan 8.230 nan 0.000 0.456 73 D N 1.988 122.577 120.400 0.315 0.000 2.443 73 D HA -0.078 4.561 4.640 -0.002 0.000 0.234 73 D C 0.980 177.503 176.300 0.371 0.000 1.172 73 D CA 0.249 54.449 54.000 0.333 0.000 0.878 73 D CB 0.833 41.740 40.800 0.178 0.000 1.204 73 D HN 0.401 nan 8.370 nan 0.000 0.453 74 K N 1.838 122.351 120.400 0.189 0.000 2.015 74 K HA -0.252 4.067 4.320 -0.002 0.000 0.216 74 K C 1.527 178.114 176.600 -0.021 0.000 1.052 74 K CA 1.718 57.904 56.287 -0.168 0.000 0.937 74 K CB -0.054 32.213 32.500 -0.389 0.000 0.719 74 K HN 0.486 nan 8.250 nan 0.000 0.446 75 E N -0.565 119.635 120.200 -0.000 0.000 2.153 75 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 75 E C 1.812 178.444 176.600 0.053 0.000 0.988 75 E CA 0.930 57.340 56.400 0.018 0.000 0.811 75 E CB -0.037 29.695 29.700 0.054 0.000 0.746 75 E HN 0.446 nan 8.360 nan 0.000 0.466 76 A N 0.328 123.213 122.820 0.109 0.000 1.929 76 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 76 A C 2.283 179.965 177.584 0.163 0.000 1.176 76 A CA 1.427 53.539 52.037 0.125 0.000 0.628 76 A CB -0.523 18.558 19.000 0.135 0.000 0.816 76 A HN 0.142 nan 8.150 nan 0.000 0.444 77 T N 0.329 115.030 114.554 0.245 0.000 2.915 77 T HA -0.003 4.345 4.350 -0.002 0.000 0.269 77 T C 1.725 176.533 174.700 0.181 0.000 1.071 77 T CA 1.176 63.447 62.100 0.286 0.000 1.132 77 T CB -0.271 68.885 68.868 0.481 0.000 0.878 77 T HN 0.355 nan 8.240 nan 0.000 0.479 78 L N 0.645 121.931 121.223 0.105 0.000 2.095 78 L HA 0.049 4.388 4.340 -0.002 0.000 0.204 78 L C 3.041 179.759 176.870 -0.254 0.000 1.080 78 L CA 0.908 55.633 54.840 -0.191 0.000 0.759 78 L CB -0.658 40.912 42.059 -0.815 0.000 0.914 78 L HN 0.202 nan 8.230 nan 0.000 0.439 79 A N -0.547 122.214 122.820 -0.098 0.000 1.997 79 A HA -0.304 4.015 4.320 -0.002 0.000 0.221 79 A C 2.363 180.043 177.584 0.160 0.000 1.172 79 A CA 2.156 54.274 52.037 0.135 0.000 0.645 79 A CB -1.356 17.714 19.000 0.117 0.000 0.813 79 A HN 0.587 nan 8.150 nan 0.000 0.454 80 C N -1.956 117.397 119.300 0.089 0.000 2.419 80 C HA -0.079 4.380 4.460 -0.002 0.000 0.281 80 C C 2.178 177.148 174.990 -0.034 0.000 1.336 80 C CA 0.613 59.641 59.018 0.017 0.000 1.770 80 C CB -1.880 25.807 27.740 -0.088 0.000 1.929 80 C HN 0.644 nan 8.230 nan 0.000 0.509 81 F N 1.338 121.404 119.950 0.193 0.000 2.641 81 F HA 0.155 4.683 4.527 0.002 0.000 0.298 81 F C 2.009 178.068 175.800 0.432 0.000 1.146 81 F CA 0.968 59.199 58.000 0.384 0.000 1.464 81 F CB -0.961 38.192 39.000 0.255 0.000 1.101 81 F HN 0.442 nan 8.300 nan 0.000 0.585 82 G N 0.915 109.975 108.800 0.434 0.000 2.614 82 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.303 82 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.303 82 G C 1.131 176.155 174.900 0.208 0.000 1.270 82 G CA 0.630 45.895 45.100 0.276 0.000 0.988 82 G HN 0.344 nan 8.290 nan 0.000 0.551 83 R N -0.316 120.181 120.500 -0.005 0.000 2.193 83 R HA 0.058 4.397 4.340 -0.002 0.000 0.229 83 R C 2.569 178.810 176.300 -0.097 0.000 1.110 83 R CA 1.678 57.718 56.100 -0.099 0.000 0.988 83 R CB -0.357 29.823 30.300 -0.201 0.000 0.871 83 R HN 0.471 nan 8.270 nan 0.000 0.458 84 F N -0.789 119.178 119.950 0.029 0.000 2.202 84 F HA -0.259 4.266 4.527 -0.003 0.000 0.301 84 F C 2.243 178.040 175.800 -0.004 0.000 1.082 84 F CA 1.211 59.140 58.000 -0.119 0.000 1.313 84 F CB -0.220 38.558 39.000 -0.371 0.000 1.024 84 F HN 0.089 nan 8.300 nan 0.000 0.495 85 Y N 0.473 120.877 120.300 0.174 0.000 2.205 85 Y HA 0.016 4.564 4.550 -0.004 0.000 0.292 85 Y C 2.588 178.544 175.900 0.093 0.000 1.119 85 Y CA 0.945 59.125 58.100 0.133 0.000 1.117 85 Y CB -0.360 38.236 38.460 0.227 0.000 1.037 85 Y HN -0.295 nan 8.280 nan 0.000 0.510 86 R N 0.406 120.819 120.500 -0.145 0.000 2.105 86 R HA -0.146 4.193 4.340 -0.002 0.000 0.239 86 R C 1.811 177.998 176.300 -0.187 0.000 1.135 86 R CA 2.153 58.099 56.100 -0.257 0.000 0.967 86 R CB -0.126 30.147 30.300 -0.044 0.000 0.861 86 R HN 0.595 nan 8.270 nan 0.000 0.442 87 E N -0.566 119.583 120.200 -0.084 0.000 2.121 87 E HA -0.021 4.328 4.350 -0.002 0.000 0.194 87 E C 1.482 178.100 176.600 0.030 0.000 0.940 87 E CA 0.077 56.449 56.400 -0.046 0.000 0.884 87 E CB 0.023 29.721 29.700 -0.004 0.000 0.874 87 E HN 0.106 nan 8.360 nan 0.000 0.471 88 D N 0.838 121.326 120.400 0.147 0.000 2.123 88 D HA -0.116 4.522 4.640 -0.002 0.000 0.196 88 D C 2.017 178.494 176.300 0.295 0.000 0.992 88 D CA 1.040 55.225 54.000 0.309 0.000 0.833 88 D CB 0.075 41.142 40.800 0.444 0.000 0.954 88 D HN -0.017 nan 8.370 nan 0.000 0.455 89 V N 0.212 120.222 119.914 0.160 0.000 2.575 89 V HA 0.002 4.121 4.120 -0.002 0.000 0.242 89 V C 2.441 178.508 176.094 -0.045 0.000 1.045 89 V CA 0.510 62.876 62.300 0.110 0.000 1.065 89 V CB 0.031 31.947 31.823 0.155 0.000 0.717 89 V HN 0.149 nan 8.190 nan 0.000 0.467 90 L N -0.440 120.667 121.223 -0.194 0.000 2.179 90 L HA 0.004 4.342 4.340 -0.002 0.000 0.208 90 L C 2.171 178.877 176.870 -0.273 0.000 1.096 90 L CA 1.181 55.864 54.840 -0.262 0.000 0.779 90 L CB -0.223 41.586 42.059 -0.416 0.000 0.922 90 L HN 0.323 nan 8.230 nan 0.000 0.443 91 L N -1.239 119.727 121.223 -0.429 0.000 2.395 91 L HA -0.090 4.249 4.340 -0.002 0.000 0.218 91 L C 0.173 176.553 176.870 -0.817 0.000 1.130 91 L CA 0.546 54.987 54.840 -0.665 0.000 0.826 91 L CB -0.277 41.282 42.059 -0.833 0.000 0.941 91 L HN 0.347 nan 8.230 nan 0.000 0.451 92 H N -1.561 117.499 119.070 -0.017 0.000 2.448 92 H HA 0.181 4.735 4.556 -0.004 0.000 0.237 92 H C -1.894 173.432 175.328 -0.003 0.000 1.391 92 H CA -1.626 54.418 56.048 -0.008 0.000 1.477 92 H CB 0.371 30.132 29.762 -0.002 0.000 1.520 92 H HN -0.117 nan 8.280 nan 0.000 0.502 93 P HA -0.156 nan 4.420 nan 0.000 0.220 93 P C 0.965 178.290 177.300 0.041 0.000 1.148 93 P CA 0.985 64.104 63.100 0.031 0.000 0.803 93 P CB 0.570 32.275 31.700 0.008 0.000 0.782 94 E N -0.786 119.443 120.200 0.050 0.000 2.416 94 E HA 0.068 4.417 4.350 -0.002 0.000 0.189 94 E C 0.128 176.745 176.600 0.029 0.000 1.091 94 E CA 0.069 56.489 56.400 0.034 0.000 0.889 94 E CB -0.653 29.064 29.700 0.029 0.000 1.015 94 E HN 0.215 nan 8.360 nan 0.000 0.479 95 N N -0.642 118.083 118.700 0.041 0.000 2.531 95 N HA 0.317 5.056 4.740 -0.002 0.000 0.290 95 N C -0.005 175.510 175.510 0.009 0.000 1.257 95 N CA -0.577 52.484 53.050 0.018 0.000 0.863 95 N CB 0.959 39.461 38.487 0.025 0.000 1.320 95 N HN -0.138 nan 8.380 nan 0.000 0.538 96 N N -0.254 118.434 118.700 -0.019 0.000 2.143 96 N HA 0.038 4.777 4.740 -0.002 0.000 0.229 96 N C -0.997 174.475 175.510 -0.064 0.000 1.294 96 N CA -0.181 52.852 53.050 -0.028 0.000 0.883 96 N CB 0.522 38.991 38.487 -0.029 0.000 1.148 96 N HN 0.470 nan 8.380 nan 0.000 0.511 97 D N 2.081 122.419 120.400 -0.104 0.000 2.795 97 D HA -0.160 4.479 4.640 -0.002 0.000 0.221 97 D C 0.285 176.485 176.300 -0.167 0.000 1.108 97 D CA 1.295 55.148 54.000 -0.244 0.000 0.832 97 D CB 0.159 40.862 40.800 -0.162 0.000 1.183 97 D HN 0.219 nan 8.370 nan 0.000 0.503 98 H N 2.653 121.698 119.070 -0.042 0.000 2.672 98 H HA -0.163 4.392 4.556 -0.002 0.000 0.325 98 H C 1.215 176.509 175.328 -0.057 0.000 1.158 98 H CA 0.426 56.427 56.048 -0.078 0.000 1.134 98 H CB -0.812 28.890 29.762 -0.101 0.000 1.553 98 H HN 0.546 nan 8.280 nan 0.000 0.419 99 Q N 0.629 120.452 119.800 0.038 0.000 2.152 99 Q HA -0.159 4.180 4.340 -0.002 0.000 0.206 99 Q C 1.727 177.757 176.000 0.051 0.000 0.985 99 Q CA 1.771 57.591 55.803 0.028 0.000 0.863 99 Q CB -0.107 28.630 28.738 -0.002 0.000 0.904 99 Q HN 0.687 nan 8.270 nan 0.000 0.422 100 N N -0.016 118.727 118.700 0.072 0.000 2.223 100 N HA -0.085 4.654 4.740 -0.002 0.000 0.185 100 N C 1.796 177.416 175.510 0.183 0.000 1.016 100 N CA 0.993 54.142 53.050 0.166 0.000 0.863 100 N CB -0.061 38.624 38.487 0.330 0.000 0.983 100 N HN 0.248 nan 8.380 nan 0.000 0.429 101 I N 0.349 120.920 120.570 0.001 0.000 2.333 101 I HA -0.144 4.025 4.170 -0.002 0.000 0.246 101 I C 2.083 178.275 176.117 0.124 0.000 1.106 101 I CA 0.872 62.147 61.300 -0.042 0.000 1.411 101 I CB -0.169 37.702 38.000 -0.214 0.000 1.082 101 I HN 0.099 nan 8.210 nan 0.000 0.420 102 R N 0.743 121.303 120.500 0.099 0.000 2.092 102 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 102 R C 2.103 178.456 176.300 0.088 0.000 1.119 102 R CA 1.076 57.233 56.100 0.095 0.000 0.970 102 R CB -0.383 29.958 30.300 0.069 0.000 0.864 102 R HN 0.428 nan 8.270 nan 0.000 0.440 103 N N 0.340 119.094 118.700 0.089 0.000 2.120 103 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 103 N C 0.771 176.348 175.510 0.111 0.000 1.024 103 N CA 0.750 53.845 53.050 0.074 0.000 0.852 103 N CB -0.166 38.347 38.487 0.043 0.000 1.003 103 N HN -0.034 nan 8.380 nan 0.000 0.424 107 T N -0.662 113.847 114.554 -0.076 0.000 3.067 107 T HA 0.447 4.796 4.350 -0.002 0.000 0.257 107 T C 1.314 175.934 174.700 -0.134 0.000 1.105 107 T CA 1.550 63.610 62.100 -0.068 0.000 1.104 107 T CB 0.305 69.164 68.868 -0.015 0.000 0.925 107 T HN 1.760 nan 8.240 nan 0.000 0.498 108 G N 0.828 109.413 108.800 -0.358 0.000 2.575 108 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.267 108 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.267 108 G C 0.429 175.143 174.900 -0.310 0.000 1.264 108 G CA 0.119 44.764 45.100 -0.758 0.000 0.935 108 G HN 0.450 nan 8.290 nan 0.000 0.568 109 W N -0.378 120.937 121.300 0.025 0.000 2.363 109 W HA 0.036 4.697 4.660 0.001 0.000 0.296 109 W C 2.680 179.272 176.519 0.121 0.000 1.212 109 W CA 0.890 58.365 57.345 0.217 0.000 1.260 109 W CB -0.081 29.483 29.460 0.173 0.000 1.131 109 W HN 0.653 nan 8.180 nan 0.000 0.530 110 E N 0.170 120.533 120.200 0.271 0.000 2.169 110 E HA -0.223 4.125 4.350 -0.002 0.000 0.202 110 E C 2.241 178.922 176.600 0.135 0.000 1.016 110 E CA 1.788 58.285 56.400 0.162 0.000 0.817 110 E CB -0.669 29.084 29.700 0.089 0.000 0.736 110 E HN 0.367 nan 8.360 nan 0.000 0.462 111 G N -0.043 108.826 108.800 0.115 0.000 2.813 111 G HA2 0.003 3.962 3.960 -0.002 0.000 0.209 111 G HA3 0.003 3.962 3.960 -0.002 0.000 0.209 111 G C 0.857 175.811 174.900 0.090 0.000 1.150 111 G CA -0.295 44.851 45.100 0.077 0.000 0.785 111 G HN 0.055 nan 8.290 nan 0.000 0.535 112 I N 0.656 121.333 120.570 0.178 0.000 2.365 112 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 112 I C -0.340 175.885 176.117 0.180 0.000 1.004 112 I CA -0.132 61.268 61.300 0.167 0.000 1.311 112 I CB 1.364 39.568 38.000 0.341 0.000 1.401 112 I HN 0.104 nan 8.210 nan 0.000 0.491 113 Q N 5.819 125.675 119.800 0.094 0.000 2.268 113 Q HA 0.419 4.758 4.340 -0.002 0.000 0.266 113 Q C -1.942 174.098 176.000 0.066 0.000 1.006 113 Q CA -0.508 55.371 55.803 0.127 0.000 0.824 113 Q CB 2.033 30.822 28.738 0.085 0.000 1.306 113 Q HN 0.397 nan 8.270 nan 0.000 0.424 114 F N 1.922 121.960 119.950 0.147 0.000 2.399 114 F HA 0.278 4.804 4.527 -0.001 0.000 0.334 114 F C 1.383 177.248 175.800 0.107 0.000 1.097 114 F CA -0.358 57.734 58.000 0.155 0.000 1.076 114 F CB 1.513 40.563 39.000 0.083 0.000 1.162 114 F HN 0.625 nan 8.300 nan 0.000 0.495 115 E N 0.410 120.760 120.200 0.250 0.000 2.107 115 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 115 E C 0.719 177.411 176.600 0.154 0.000 0.982 115 E CA 0.863 57.360 56.400 0.161 0.000 0.809 115 E CB 0.101 29.873 29.700 0.121 0.000 0.756 115 E HN 0.546 nan 8.360 nan 0.000 0.459 116 T N -1.114 113.561 114.554 0.201 0.000 2.821 116 T HA 0.196 4.545 4.350 -0.002 0.000 0.306 116 T C -1.117 173.641 174.700 0.098 0.000 1.313 116 T CA -0.515 61.655 62.100 0.116 0.000 1.012 116 T CB 1.691 70.598 68.868 0.065 0.000 1.298 116 T HN -0.058 nan 8.240 nan 0.000 0.502 117 S N 1.425 117.121 115.700 -0.007 0.000 2.525 117 S HA 0.426 4.895 4.470 -0.002 0.000 0.285 117 S C 1.324 175.857 174.600 -0.112 0.000 1.283 117 S CA 0.240 58.376 58.200 -0.106 0.000 1.072 117 S CB 0.163 63.307 63.200 -0.093 0.000 0.867 117 S HN 0.882 nan 8.310 nan 0.000 0.492 118 A N 5.489 128.189 122.820 -0.199 0.000 1.984 118 A HA 0.400 4.719 4.320 -0.002 0.000 0.214 118 A C 0.560 178.114 177.584 -0.050 0.000 1.173 118 A CA 0.375 52.356 52.037 -0.093 0.000 0.673 118 A CB -0.069 18.965 19.000 0.056 0.000 0.830 118 A HN 0.743 nan 8.150 nan 0.000 0.453 119 L N -1.821 119.336 121.223 -0.111 0.000 2.333 119 L HA 0.650 4.989 4.340 -0.002 0.000 0.263 119 L C -0.493 176.357 176.870 -0.033 0.000 1.014 119 L CA -0.575 54.228 54.840 -0.063 0.000 0.820 119 L CB 2.492 44.400 42.059 -0.251 0.000 1.352 119 L HN 0.002 nan 8.230 nan 0.000 0.421 120 T N 0.643 115.261 114.554 0.107 0.000 3.041 120 T HA 0.605 4.954 4.350 -0.002 0.000 0.321 120 T C -0.941 173.928 174.700 0.282 0.000 1.184 120 T CA -0.346 61.834 62.100 0.133 0.000 1.050 120 T CB 1.462 70.359 68.868 0.048 0.000 1.159 120 T HN 0.714 nan 8.240 nan 0.000 0.469 121 A N 4.286 127.254 122.820 0.246 0.000 2.498 121 A HA 0.481 4.800 4.320 -0.002 0.000 0.239 121 A C 0.658 178.234 177.584 -0.012 0.000 1.068 121 A CA 0.089 52.175 52.037 0.082 0.000 0.766 121 A CB 0.123 19.124 19.000 0.003 0.000 1.003 121 A HN 0.855 nan 8.150 nan 0.000 0.497 122 K N 0.000 120.336 120.400 -0.106 0.000 2.780 122 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 122 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 122 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543