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 3gce_1_A DATA FIRST_RESID 9 DATA SEQUENCE STPVRVATLD QLKPGVPTAF DVDGDEVMVV RDGDSVYAIS NLCSHAEAYL DATA SEQUENCE DMGVFHAESL EIECPLHVGR FDVRTGAPTA LPCVLPVRAY DVVVDGTEIL DATA SEQUENCE VAPK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.602 174.600 0.003 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 0.001 0.000 0.593 10 T N 0.515 115.071 114.554 0.003 0.000 2.906 10 T HA 0.805 5.163 4.350 0.013 0.000 0.295 10 T C -3.040 171.661 174.700 0.001 0.000 1.075 10 T CA -1.736 60.363 62.100 -0.001 0.000 1.005 10 T CB 1.845 70.710 68.868 -0.006 0.000 1.136 10 T HN -0.028 nan 8.240 nan 0.000 0.498 11 P HA 0.543 nan 4.420 nan 0.000 0.297 11 P C -1.020 176.270 177.300 -0.017 0.000 1.303 11 P CA -0.632 62.466 63.100 -0.004 0.000 0.753 11 P CB 0.525 32.219 31.700 -0.010 0.000 1.281 12 V N 0.599 120.495 119.914 -0.029 0.000 2.384 12 V HA 0.340 4.467 4.120 0.013 0.000 0.287 12 V C 0.692 176.726 176.094 -0.100 0.000 1.020 12 V CA -0.770 61.497 62.300 -0.055 0.000 0.850 12 V CB 1.114 32.907 31.823 -0.051 0.000 0.987 12 V HN 0.474 nan 8.190 nan 0.000 0.436 13 R N 3.461 123.895 120.500 -0.109 0.000 2.234 13 R HA 0.339 4.687 4.340 0.013 0.000 0.324 13 R C 0.638 176.796 176.300 -0.237 0.000 1.054 13 R CA 0.015 56.026 56.100 -0.148 0.000 0.912 13 R CB 1.470 31.704 30.300 -0.111 0.000 1.030 13 R HN 0.720 nan 8.270 nan 0.000 0.455 14 V N 1.368 121.051 119.914 -0.384 0.000 3.085 14 V HA 0.511 4.638 4.120 0.013 0.000 0.245 14 V C 0.527 176.168 176.094 -0.755 0.000 1.114 14 V CA 0.823 62.661 62.300 -0.770 0.000 1.108 14 V CB -0.113 30.941 31.823 -1.282 0.000 0.798 14 V HN 0.764 nan 8.190 nan 0.000 0.471 15 A N -0.592 121.962 122.820 -0.443 0.000 2.522 15 A HA 0.624 4.951 4.320 0.013 0.000 0.291 15 A C -0.391 177.105 177.584 -0.147 0.000 1.039 15 A CA -0.028 51.864 52.037 -0.242 0.000 0.643 15 A CB 0.309 19.199 19.000 -0.183 0.000 1.310 15 A HN 0.167 nan 8.150 nan 0.000 0.436 16 T N 1.431 115.937 114.554 -0.080 0.000 2.889 16 T HA 0.382 4.740 4.350 0.013 0.000 0.291 16 T C 1.540 176.214 174.700 -0.043 0.000 0.995 16 T CA 0.003 62.069 62.100 -0.057 0.000 1.092 16 T CB 1.103 69.949 68.868 -0.036 0.000 0.954 16 T HN 0.948 nan 8.240 nan 0.000 0.506 17 L N 2.570 123.767 121.223 -0.043 0.000 2.043 17 L HA -0.169 4.178 4.340 0.013 0.000 0.212 17 L C 1.757 178.617 176.870 -0.017 0.000 1.075 17 L CA 2.151 56.970 54.840 -0.035 0.000 0.752 17 L CB -0.586 41.451 42.059 -0.037 0.000 0.891 17 L HN 0.824 nan 8.230 nan 0.000 0.432 18 D N -2.594 117.798 120.400 -0.013 0.000 2.340 18 D HA -0.117 4.531 4.640 0.013 0.000 0.220 18 D C 1.719 178.021 176.300 0.003 0.000 1.039 18 D CA 0.297 54.295 54.000 -0.004 0.000 0.866 18 D CB -0.347 40.451 40.800 -0.004 0.000 0.913 18 D HN 0.492 nan 8.370 nan 0.000 0.523 19 Q N -0.525 119.278 119.800 0.005 0.000 2.378 19 Q HA 0.094 4.442 4.340 0.013 0.000 0.205 19 Q C -0.228 175.793 176.000 0.034 0.000 0.954 19 Q CA 0.255 56.070 55.803 0.020 0.000 0.901 19 Q CB 0.307 29.060 28.738 0.026 0.000 0.981 19 Q HN 0.263 nan 8.270 nan 0.000 0.483 20 L N 1.637 122.877 121.223 0.029 0.000 2.264 20 L HA 0.182 4.530 4.340 0.013 0.000 0.289 20 L C -0.356 176.523 176.870 0.015 0.000 1.044 20 L CA 0.059 54.918 54.840 0.032 0.000 0.807 20 L CB 1.295 43.374 42.059 0.033 0.000 1.192 20 L HN -0.163 nan 8.230 nan 0.000 0.425 21 K N 5.142 125.550 120.400 0.013 0.000 2.416 21 K HA 0.184 4.512 4.320 0.013 0.000 0.283 21 K C -2.226 174.382 176.600 0.013 0.000 1.037 21 K CA -1.470 54.825 56.287 0.013 0.000 0.995 21 K CB 0.032 32.539 32.500 0.013 0.000 0.938 21 K HN 0.304 nan 8.250 nan 0.000 0.475 22 P HA -0.060 nan 4.420 nan 0.000 0.265 22 P C 0.650 177.989 177.300 0.066 0.000 1.193 22 P CA 0.659 63.783 63.100 0.041 0.000 0.765 22 P CB 0.681 32.416 31.700 0.058 0.000 0.823 23 G N 1.267 110.109 108.800 0.071 0.000 2.184 23 G HA2 -0.220 3.748 3.960 0.013 0.000 0.264 23 G HA3 -0.220 3.748 3.960 0.013 0.000 0.264 23 G C -0.006 174.950 174.900 0.094 0.000 0.975 23 G CA -0.004 45.211 45.100 0.192 0.000 0.642 23 G HN 0.524 nan 8.290 nan 0.000 0.536 24 V N 2.651 122.558 119.914 -0.011 0.000 2.311 24 V HA 0.456 4.584 4.120 0.013 0.000 0.275 24 V C -1.710 174.334 176.094 -0.084 0.000 1.022 24 V CA -1.637 60.651 62.300 -0.020 0.000 0.830 24 V CB 1.507 33.328 31.823 -0.005 0.000 1.012 24 V HN 0.153 nan 8.190 nan 0.000 0.452 25 P HA 0.422 nan 4.420 nan 0.000 0.275 25 P C -0.251 176.988 177.300 -0.102 0.000 1.227 25 P CA 0.104 63.134 63.100 -0.118 0.000 0.781 25 P CB 0.792 32.447 31.700 -0.075 0.000 0.906 26 T N 0.233 114.706 114.554 -0.134 0.000 2.887 26 T HA 0.777 5.134 4.350 0.013 0.000 0.292 26 T C -0.840 173.651 174.700 -0.349 0.000 1.087 26 T CA -0.630 61.310 62.100 -0.268 0.000 1.009 26 T CB 1.902 70.539 68.868 -0.385 0.000 1.203 26 T HN 0.405 nan 8.240 nan 0.000 0.518 27 A N 0.852 123.360 122.820 -0.519 0.000 2.374 27 A HA 0.910 5.237 4.320 0.013 0.000 0.317 27 A C -1.665 175.485 177.584 -0.722 0.000 1.094 27 A CA -0.648 51.140 52.037 -0.415 0.000 0.765 27 A CB 0.739 19.617 19.000 -0.203 0.000 1.268 27 A HN 0.615 nan 8.150 nan 0.000 0.438 28 F N -0.133 119.770 119.950 -0.078 0.000 2.588 28 F HA 0.388 4.922 4.527 0.013 0.000 0.310 28 F C -0.208 175.538 175.800 -0.090 0.000 1.082 28 F CA -0.684 57.267 58.000 -0.080 0.000 0.929 28 F CB 2.092 41.039 39.000 -0.087 0.000 1.254 28 F HN 0.667 nan 8.300 nan 0.000 0.455 29 D N 1.468 121.949 120.400 0.133 0.000 2.343 29 D HA 0.422 5.070 4.640 0.013 0.000 0.255 29 D C -1.103 175.216 176.300 0.032 0.000 1.187 29 D CA 0.191 54.222 54.000 0.052 0.000 0.875 29 D CB 0.928 41.750 40.800 0.037 0.000 1.136 29 D HN 0.241 nan 8.370 nan 0.000 0.469 30 V N 4.622 124.528 119.914 -0.014 0.000 2.289 30 V HA 0.186 4.314 4.120 0.013 0.000 0.272 30 V C -0.117 175.986 176.094 0.015 0.000 1.026 30 V CA -0.687 61.596 62.300 -0.030 0.000 0.807 30 V CB 0.698 32.444 31.823 -0.128 0.000 1.044 30 V HN 0.797 nan 8.190 nan 0.000 0.443 31 D N 4.115 124.528 120.400 0.022 0.000 2.723 31 D HA -0.153 4.495 4.640 0.013 0.000 0.236 31 D C 1.313 177.637 176.300 0.040 0.000 1.138 31 D CA 2.057 56.077 54.000 0.034 0.000 0.676 31 D CB -0.974 39.856 40.800 0.050 0.000 1.069 31 D HN 1.177 nan 8.370 nan 0.000 0.430 32 G N -0.904 107.915 108.800 0.032 0.000 2.268 32 G HA2 -0.277 3.691 3.960 0.013 0.000 0.240 32 G HA3 -0.277 3.691 3.960 0.013 0.000 0.240 32 G C -0.098 174.827 174.900 0.042 0.000 1.010 32 G CA 0.172 45.292 45.100 0.034 0.000 0.618 32 G HN 0.474 nan 8.290 nan 0.000 0.516 33 D N 1.092 121.522 120.400 0.051 0.000 2.177 33 D HA 0.437 5.085 4.640 0.013 0.000 0.247 33 D C 0.013 176.312 176.300 -0.002 0.000 1.063 33 D CA -0.217 53.817 54.000 0.058 0.000 0.867 33 D CB 1.660 42.547 40.800 0.144 0.000 1.168 33 D HN 0.451 nan 8.370 nan 0.000 0.445 34 E N 1.270 121.477 120.200 0.012 0.000 2.229 34 E HA 0.331 4.689 4.350 0.013 0.000 0.283 34 E C -1.192 175.369 176.600 -0.066 0.000 1.030 34 E CA -0.530 55.865 56.400 -0.009 0.000 0.836 34 E CB 0.962 30.690 29.700 0.046 0.000 1.068 34 E HN 0.078 nan 8.360 nan 0.000 0.401 35 V N 5.968 125.813 119.914 -0.115 0.000 2.483 35 V HA 0.221 4.349 4.120 0.013 0.000 0.297 35 V C 0.062 176.113 176.094 -0.072 0.000 1.027 35 V CA -0.805 61.374 62.300 -0.202 0.000 0.855 35 V CB 1.676 33.216 31.823 -0.472 0.000 0.995 35 V HN 0.794 nan 8.190 nan 0.000 0.424 36 M N 5.629 125.199 119.600 -0.051 0.000 2.162 36 M HA 0.496 4.984 4.480 0.013 0.000 0.356 36 M C -1.303 175.007 176.300 0.016 0.000 1.303 36 M CA 0.146 55.432 55.300 -0.023 0.000 1.116 36 M CB 1.180 33.774 32.600 -0.010 0.000 1.632 36 M HN 0.474 nan 8.290 nan 0.000 0.469 37 V N 5.811 125.752 119.914 0.046 0.000 2.604 37 V HA 0.674 4.802 4.120 0.013 0.000 0.305 37 V C -0.785 175.310 176.094 0.002 0.000 1.043 37 V CA -0.735 61.614 62.300 0.082 0.000 0.888 37 V CB 2.009 33.968 31.823 0.226 0.000 0.995 37 V HN 0.701 nan 8.190 nan 0.000 0.429 38 V N 5.922 125.807 119.914 -0.047 0.000 2.808 38 V HA 0.579 4.707 4.120 0.013 0.000 0.308 38 V C -0.517 175.505 176.094 -0.120 0.000 1.099 38 V CA -0.660 61.526 62.300 -0.190 0.000 0.920 38 V CB 2.326 33.824 31.823 -0.540 0.000 1.014 38 V HN 0.911 nan 8.190 nan 0.000 0.425 39 R N 3.305 123.735 120.500 -0.117 0.000 2.349 39 R HA 0.532 4.880 4.340 0.013 0.000 0.299 39 R C -1.304 175.015 176.300 0.031 0.000 1.027 39 R CA -0.466 55.605 56.100 -0.048 0.000 0.958 39 R CB 1.380 31.663 30.300 -0.028 0.000 1.047 39 R HN 0.781 nan 8.270 nan 0.000 0.468 40 D N 1.522 122.009 120.400 0.144 0.000 2.696 40 D HA 0.379 5.027 4.640 0.013 0.000 0.251 40 D C 0.621 177.017 176.300 0.161 0.000 1.188 40 D CA 0.554 54.710 54.000 0.260 0.000 0.876 40 D CB 1.374 42.471 40.800 0.496 0.000 1.334 40 D HN 0.598 nan 8.370 nan 0.000 0.540 41 G N 3.969 112.841 108.800 0.121 0.000 2.622 41 G HA2 -0.330 3.638 3.960 0.013 0.000 0.307 41 G HA3 -0.330 3.638 3.960 0.013 0.000 0.307 41 G C 0.563 175.486 174.900 0.038 0.000 1.226 41 G CA 0.513 45.659 45.100 0.076 0.000 0.997 41 G HN 0.616 nan 8.290 nan 0.000 0.551 42 D N 1.209 121.621 120.400 0.018 0.000 2.369 42 D HA 0.308 4.956 4.640 0.013 0.000 0.211 42 D C 0.883 177.148 176.300 -0.059 0.000 1.077 42 D CA 0.643 54.634 54.000 -0.014 0.000 0.842 42 D CB 0.354 41.148 40.800 -0.011 0.000 0.947 42 D HN 0.261 nan 8.370 nan 0.000 0.509 43 S N 0.090 115.744 115.700 -0.077 0.000 2.586 43 S HA 0.436 4.913 4.470 0.013 0.000 0.274 43 S C 0.170 174.542 174.600 -0.380 0.000 1.281 43 S CA -0.552 57.502 58.200 -0.244 0.000 1.035 43 S CB 2.407 65.450 63.200 -0.263 0.000 0.962 43 S HN -0.140 nan 8.310 nan 0.000 0.512 44 V N 2.864 122.465 119.914 -0.521 0.000 2.656 44 V HA 0.505 4.632 4.120 0.013 0.000 0.307 44 V C -1.479 174.250 176.094 -0.607 0.000 1.051 44 V CA -0.708 61.342 62.300 -0.416 0.000 0.893 44 V CB 1.156 32.860 31.823 -0.198 0.000 0.999 44 V HN 0.818 nan 8.190 nan 0.000 0.426 45 Y N 1.760 122.060 120.300 0.000 0.000 2.524 45 Y HA 0.855 5.410 4.550 0.008 0.000 0.344 45 Y C 0.236 176.150 175.900 0.022 0.000 1.012 45 Y CA -0.895 57.221 58.100 0.027 0.000 1.068 45 Y CB 2.336 40.824 38.460 0.047 0.000 1.249 45 Y HN 0.755 nan 8.280 nan 0.000 0.468 46 A N 3.341 126.291 122.820 0.217 0.000 2.408 46 A HA 0.863 5.191 4.320 0.013 0.000 0.295 46 A C -1.185 176.522 177.584 0.205 0.000 1.040 46 A CA -0.559 51.567 52.037 0.148 0.000 0.707 46 A CB 0.752 19.814 19.000 0.103 0.000 1.235 46 A HN 0.783 nan 8.150 nan 0.000 0.418 47 I N -0.710 119.949 120.570 0.149 0.000 3.191 47 I HA 0.750 4.927 4.170 0.013 0.000 0.313 47 I C 0.105 176.294 176.117 0.120 0.000 1.193 47 I CA -0.894 60.518 61.300 0.187 0.000 0.968 47 I CB 1.898 39.940 38.000 0.071 0.000 1.262 47 I HN 0.503 nan 8.210 nan 0.000 0.456 48 S N 1.689 117.495 115.700 0.178 0.000 2.558 48 S HA -0.017 4.461 4.470 0.013 0.000 0.293 48 S C 0.746 175.325 174.600 -0.035 0.000 1.292 48 S CA 0.251 58.507 58.200 0.093 0.000 1.063 48 S CB -0.067 63.181 63.200 0.080 0.000 0.831 48 S HN 0.810 nan 8.310 nan 0.000 0.499 49 N N 3.049 121.739 118.700 -0.018 0.000 2.463 49 N HA 0.099 4.847 4.740 0.013 0.000 0.181 49 N C -0.221 175.275 175.510 -0.024 0.000 1.078 49 N CA 0.352 53.401 53.050 -0.001 0.000 0.902 49 N CB -0.123 38.396 38.487 0.053 0.000 0.970 49 N HN 0.493 nan 8.380 nan 0.000 0.451 50 L N 1.232 122.413 121.223 -0.070 0.000 2.265 50 L HA 0.208 4.556 4.340 0.013 0.000 0.288 50 L C 0.089 176.859 176.870 -0.167 0.000 1.058 50 L CA -0.387 54.355 54.840 -0.163 0.000 0.809 50 L CB 0.436 42.425 42.059 -0.116 0.000 1.179 50 L HN 0.130 nan 8.230 nan 0.000 0.429 51 C N 3.299 122.517 119.300 -0.136 0.000 2.657 51 C HA 0.042 4.509 4.460 0.013 0.000 0.420 51 C C 2.025 177.061 174.990 0.076 0.000 1.323 51 C CA 0.154 59.193 59.018 0.034 0.000 1.894 51 C CB 0.427 28.270 27.740 0.170 0.000 2.681 51 C HN 0.984 nan 8.230 nan 0.000 0.613 52 S N 2.990 118.832 115.700 0.237 0.000 2.522 52 S HA -0.125 4.353 4.470 0.013 0.000 0.227 52 S C 1.674 176.399 174.600 0.207 0.000 0.986 52 S CA 1.214 59.533 58.200 0.198 0.000 0.929 52 S CB -0.616 62.740 63.200 0.260 0.000 0.769 52 S HN 0.987 nan 8.310 nan 0.000 0.529 53 H N 1.632 120.806 119.070 0.173 0.000 2.355 53 H HA 0.436 4.999 4.556 0.013 0.000 0.303 53 H C 0.733 176.111 175.328 0.085 0.000 1.061 53 H CA 1.123 57.239 56.048 0.112 0.000 1.368 53 H CB 0.084 29.916 29.762 0.117 0.000 1.412 53 H HN 0.568 nan 8.280 nan 0.000 0.523 54 A N 0.261 123.019 122.820 -0.103 0.000 2.515 54 A HA 0.246 4.574 4.320 0.013 0.000 0.299 54 A C -1.023 176.520 177.584 -0.070 0.000 1.179 54 A CA -0.625 51.328 52.037 -0.141 0.000 0.656 54 A CB 0.951 19.863 19.000 -0.147 0.000 1.306 54 A HN 0.328 nan 8.150 nan 0.000 0.459 55 E N 0.230 120.380 120.200 -0.084 0.000 2.292 55 E HA 0.445 4.802 4.350 0.013 0.000 0.265 55 E C -0.235 176.232 176.600 -0.222 0.000 1.093 55 E CA 0.386 56.687 56.400 -0.165 0.000 0.922 55 E CB 0.178 29.826 29.700 -0.087 0.000 1.001 55 E HN 1.045 nan 8.360 nan 0.000 0.444 56 A N 4.792 127.370 122.820 -0.403 0.000 2.612 56 A HA 0.477 4.805 4.320 0.013 0.000 0.293 56 A C -2.013 175.208 177.584 -0.605 0.000 1.075 56 A CA -0.714 51.097 52.037 -0.377 0.000 0.680 56 A CB 0.915 19.848 19.000 -0.111 0.000 1.279 56 A HN 0.560 nan 8.150 nan 0.000 0.411 57 Y N 1.698 122.007 120.300 0.015 0.000 2.402 57 Y HA 0.406 4.963 4.550 0.013 0.000 0.332 57 Y C 1.144 177.051 175.900 0.012 0.000 0.960 57 Y CA -0.507 57.594 58.100 0.002 0.000 1.228 57 Y CB 1.238 39.687 38.460 -0.019 0.000 1.120 57 Y HN 0.571 nan 8.280 nan 0.000 0.491 58 L N 1.918 123.195 121.223 0.089 0.000 2.131 58 L HA -0.213 4.135 4.340 0.013 0.000 0.210 58 L C 2.165 179.090 176.870 0.091 0.000 1.092 58 L CA 1.515 56.411 54.840 0.094 0.000 0.759 58 L CB -0.183 41.918 42.059 0.070 0.000 0.903 58 L HN 0.732 nan 8.230 nan 0.000 0.435 59 D N 0.068 120.506 120.400 0.064 0.000 2.265 59 D HA -0.233 4.414 4.640 0.013 0.000 0.208 59 D C 1.790 178.106 176.300 0.027 0.000 0.977 59 D CA 1.144 55.157 54.000 0.021 0.000 0.871 59 D CB -0.019 40.757 40.800 -0.040 0.000 0.925 59 D HN 0.292 nan 8.370 nan 0.000 0.485 60 M N 0.740 120.373 119.600 0.055 0.000 2.561 60 M HA 0.252 4.740 4.480 0.013 0.000 0.238 60 M C 1.427 177.759 176.300 0.053 0.000 1.131 60 M CA -0.040 55.288 55.300 0.045 0.000 1.046 60 M CB -0.139 32.497 32.600 0.059 0.000 1.532 60 M HN -0.009 nan 8.290 nan 0.000 0.497 61 G N 0.241 109.085 108.800 0.074 0.000 2.531 61 G HA2 0.451 4.419 3.960 0.013 0.000 0.253 61 G HA3 0.451 4.419 3.960 0.013 0.000 0.253 61 G C -0.626 174.320 174.900 0.077 0.000 1.439 61 G CA -0.399 44.750 45.100 0.083 0.000 1.056 61 G HN 0.097 nan 8.290 nan 0.000 0.555 62 V N 0.203 120.168 119.914 0.086 0.000 2.448 62 V HA 0.399 4.527 4.120 0.013 0.000 0.295 62 V C -1.060 175.050 176.094 0.027 0.000 1.025 62 V CA -0.584 61.721 62.300 0.009 0.000 0.859 62 V CB 1.323 33.105 31.823 -0.068 0.000 0.988 62 V HN 0.506 nan 8.190 nan 0.000 0.431 63 F N 4.773 124.641 119.950 -0.137 0.000 2.404 63 F HA 0.481 5.014 4.527 0.010 0.000 0.345 63 F C 0.419 176.082 175.800 -0.228 0.000 1.110 63 F CA -0.278 57.671 58.000 -0.084 0.000 1.130 63 F CB 0.590 39.585 39.000 -0.009 0.000 1.129 63 F HN 0.520 nan 8.300 nan 0.000 0.500 64 H N 6.870 125.516 119.070 -0.707 0.000 2.690 64 H HA 0.356 4.919 4.556 0.012 0.000 0.280 64 H C 0.764 175.545 175.328 -0.913 0.000 1.138 64 H CA 0.180 55.883 56.048 -0.576 0.000 1.241 64 H CB 1.340 30.918 29.762 -0.306 0.000 1.394 64 H HN 0.882 nan 8.280 nan 0.000 0.489 65 A N 3.594 126.006 122.820 -0.681 0.000 1.972 65 A HA -0.213 4.115 4.320 0.013 0.000 0.219 65 A C 1.974 179.446 177.584 -0.188 0.000 1.169 65 A CA 1.402 53.187 52.037 -0.420 0.000 0.635 65 A CB 0.017 19.013 19.000 -0.007 0.000 0.810 65 A HN 0.586 nan 8.150 nan 0.000 0.446 66 E N 0.754 120.876 120.200 -0.129 0.000 2.150 66 E HA -0.113 4.244 4.350 0.013 0.000 0.193 66 E C 1.813 178.370 176.600 -0.072 0.000 0.985 66 E CA 1.514 57.877 56.400 -0.062 0.000 0.814 66 E CB -0.462 29.216 29.700 -0.037 0.000 0.752 66 E HN 0.696 nan 8.360 nan 0.000 0.466 67 S N 0.006 115.639 115.700 -0.112 0.000 2.559 67 S HA 0.233 4.710 4.470 0.013 0.000 0.226 67 S C 0.699 175.229 174.600 -0.118 0.000 1.000 67 S CA -0.416 57.722 58.200 -0.103 0.000 0.948 67 S CB -0.258 62.875 63.200 -0.113 0.000 0.870 67 S HN 0.239 nan 8.310 nan 0.000 0.497 68 L N 0.827 121.940 121.223 -0.183 0.000 3.678 68 L HA -0.194 4.153 4.340 0.013 0.000 0.425 68 L C -0.469 176.373 176.870 -0.047 0.000 1.240 68 L CA 0.585 55.342 54.840 -0.138 0.000 0.876 68 L CB -1.781 40.204 42.059 -0.123 0.000 1.766 68 L HN 0.515 nan 8.230 nan 0.000 0.917 69 E N 0.165 120.302 120.200 -0.105 0.000 2.212 69 E HA 0.609 4.967 4.350 0.013 0.000 0.268 69 E C -0.441 176.274 176.600 0.192 0.000 0.902 69 E CA -1.083 55.348 56.400 0.051 0.000 0.779 69 E CB 2.883 32.570 29.700 -0.022 0.000 1.172 69 E HN 0.158 nan 8.360 nan 0.000 0.409 70 I N 1.849 122.616 120.570 0.327 0.000 2.359 70 I HA 0.127 4.305 4.170 0.013 0.000 0.294 70 I C -0.544 175.753 176.117 0.300 0.000 0.987 70 I CA -0.249 61.278 61.300 0.379 0.000 1.225 70 I CB 1.239 39.454 38.000 0.358 0.000 1.366 70 I HN 0.477 nan 8.210 nan 0.000 0.466 71 E N 7.034 127.401 120.200 0.278 0.000 2.133 71 E HA 0.241 4.599 4.350 0.013 0.000 0.274 71 E C -1.048 175.657 176.600 0.175 0.000 0.930 71 E CA -0.768 55.756 56.400 0.207 0.000 0.770 71 E CB 1.186 31.041 29.700 0.259 0.000 1.104 71 E HN 0.829 nan 8.360 nan 0.000 0.403 72 C N 7.186 126.582 119.300 0.161 0.000 2.642 72 C HA 0.168 4.636 4.460 0.013 0.000 0.420 72 C C -0.977 174.064 174.990 0.084 0.000 1.349 72 C CA -1.407 57.698 59.018 0.146 0.000 1.821 72 C CB 0.236 28.076 27.740 0.167 0.000 2.637 72 C HN 0.724 nan 8.230 nan 0.000 0.605 73 P HA -0.068 nan 4.420 nan 0.000 0.229 73 P C 1.211 178.498 177.300 -0.021 0.000 1.160 73 P CA 0.855 63.975 63.100 0.032 0.000 0.777 73 P CB 0.105 31.828 31.700 0.039 0.000 0.814 74 L N -0.298 120.877 121.223 -0.080 0.000 2.185 74 L HA 0.112 4.460 4.340 0.013 0.000 0.198 74 L C 1.525 178.175 176.870 -0.366 0.000 1.079 74 L CA 1.957 56.636 54.840 -0.267 0.000 0.780 74 L CB -0.972 40.852 42.059 -0.392 0.000 0.955 74 L HN -0.064 nan 8.230 nan 0.000 0.462 75 H N -1.416 117.694 119.070 0.067 0.000 2.785 75 H HA 0.369 4.932 4.556 0.013 0.000 0.268 75 H C 0.713 176.030 175.328 -0.020 0.000 1.153 75 H CA 0.462 56.524 56.048 0.024 0.000 1.111 75 H CB 0.495 30.267 29.762 0.017 0.000 1.633 75 H HN 0.034 nan 8.280 nan 0.000 0.576 76 V N -1.730 118.225 119.914 0.069 0.000 4.112 76 V HA -0.260 3.867 4.120 0.013 0.000 0.233 76 V C 0.819 176.905 176.094 -0.012 0.000 0.458 76 V CA 0.537 62.859 62.300 0.038 0.000 0.909 76 V CB -2.358 29.485 31.823 0.034 0.000 0.963 76 V HN 0.534 nan 8.190 nan 0.000 1.260 77 G N 0.371 109.150 108.800 -0.035 0.000 2.732 77 G HA2 0.474 4.442 3.960 0.013 0.000 0.244 77 G HA3 0.474 4.442 3.960 0.013 0.000 0.244 77 G C 0.057 174.862 174.900 -0.158 0.000 1.226 77 G CA -0.121 44.890 45.100 -0.148 0.000 0.860 77 G HN 0.888 nan 8.290 nan 0.000 0.583 78 R N -0.945 119.371 120.500 -0.307 0.000 2.795 78 R HA 0.519 4.866 4.340 0.013 0.000 0.275 78 R C -1.539 174.482 176.300 -0.465 0.000 0.981 78 R CA -0.602 55.363 56.100 -0.226 0.000 0.917 78 R CB 2.037 32.257 30.300 -0.133 0.000 1.202 78 R HN 0.421 nan 8.270 nan 0.000 0.469 79 F N -0.232 119.742 119.950 0.039 0.000 2.563 79 F HA 0.204 4.738 4.527 0.011 0.000 0.316 79 F C 0.144 175.966 175.800 0.038 0.000 1.076 79 F CA -0.984 57.040 58.000 0.039 0.000 0.921 79 F CB 1.590 40.624 39.000 0.058 0.000 1.209 79 F HN 0.393 nan 8.300 nan 0.000 0.462 80 D N 1.296 121.820 120.400 0.207 0.000 2.339 80 D HA 0.147 4.795 4.640 0.013 0.000 0.256 80 D C 1.003 177.379 176.300 0.126 0.000 1.214 80 D CA -0.148 53.919 54.000 0.112 0.000 0.877 80 D CB 1.479 42.315 40.800 0.060 0.000 1.111 80 D HN 0.394 nan 8.370 nan 0.000 0.478 81 V N 2.571 122.539 119.914 0.090 0.000 2.913 81 V HA -0.089 4.039 4.120 0.013 0.000 0.260 81 V C 1.943 178.042 176.094 0.008 0.000 1.098 81 V CA 1.023 63.367 62.300 0.073 0.000 1.121 81 V CB -0.637 31.257 31.823 0.119 0.000 0.714 81 V HN 0.438 nan 8.190 nan 0.000 0.487 82 R N 1.339 121.783 120.500 -0.093 0.000 2.148 82 R HA 0.015 4.363 4.340 0.013 0.000 0.223 82 R C 2.167 178.524 176.300 0.094 0.000 1.088 82 R CA 1.740 57.841 56.100 0.002 0.000 0.985 82 R CB -0.231 30.041 30.300 -0.047 0.000 0.880 82 R HN 0.800 nan 8.270 nan 0.000 0.451 83 T N -6.182 108.418 114.554 0.077 0.000 2.993 83 T HA 0.240 4.598 4.350 0.013 0.000 0.260 83 T C 1.283 176.033 174.700 0.084 0.000 0.939 83 T CA 0.344 62.490 62.100 0.077 0.000 0.886 83 T CB 1.245 70.150 68.868 0.062 0.000 1.209 83 T HN 0.263 nan 8.240 nan 0.000 0.518 84 G N 1.861 110.726 108.800 0.108 0.000 2.179 84 G HA2 -0.022 3.945 3.960 0.013 0.000 0.260 84 G HA3 -0.022 3.945 3.960 0.013 0.000 0.260 84 G C 0.373 175.415 174.900 0.237 0.000 0.977 84 G CA 0.006 45.175 45.100 0.116 0.000 0.641 84 G HN 1.327 nan 8.290 nan 0.000 0.533 85 A N 1.221 124.160 122.820 0.198 0.000 2.425 85 A HA 0.640 4.968 4.320 0.013 0.000 0.249 85 A C -1.276 176.441 177.584 0.222 0.000 1.084 85 A CA -0.527 51.617 52.037 0.179 0.000 0.781 85 A CB 0.411 19.464 19.000 0.087 0.000 1.019 85 A HN 0.274 nan 8.150 nan 0.000 0.490 86 P HA 0.172 nan 4.420 nan 0.000 0.276 86 P C 0.315 177.529 177.300 -0.143 0.000 1.230 86 P CA 0.177 63.183 63.100 -0.157 0.000 0.776 86 P CB 1.132 32.754 31.700 -0.130 0.000 0.888 87 T N -0.820 113.604 114.554 -0.218 0.000 3.087 87 T HA 0.565 4.922 4.350 0.013 0.000 0.283 87 T C 0.265 174.868 174.700 -0.162 0.000 0.956 87 T CA -0.196 61.821 62.100 -0.139 0.000 0.894 87 T CB 0.165 68.978 68.868 -0.092 0.000 1.160 87 T HN 0.552 nan 8.240 nan 0.000 0.532 88 A N 1.133 123.821 122.820 -0.220 0.000 2.517 88 A HA 0.690 5.018 4.320 0.013 0.000 0.297 88 A C -0.758 176.700 177.584 -0.210 0.000 1.050 88 A CA -0.868 51.057 52.037 -0.187 0.000 0.694 88 A CB 0.972 19.870 19.000 -0.169 0.000 1.277 88 A HN 0.354 nan 8.150 nan 0.000 0.400 89 L N 2.690 123.813 121.223 -0.168 0.000 2.483 89 L HA 0.219 4.567 4.340 0.013 0.000 0.275 89 L C -1.019 175.731 176.870 -0.201 0.000 1.220 89 L CA -1.042 53.691 54.840 -0.180 0.000 0.833 89 L CB 0.752 42.729 42.059 -0.138 0.000 1.102 89 L HN 0.624 nan 8.230 nan 0.000 0.490 90 P HA 0.062 nan 4.420 nan 0.000 0.257 90 P C -0.261 176.840 177.300 -0.332 0.000 1.325 90 P CA -0.124 62.749 63.100 -0.380 0.000 0.850 90 P CB -0.118 31.167 31.700 -0.692 0.000 1.324 91 C N 1.209 120.339 119.300 -0.283 0.000 2.629 91 C HA 0.191 4.659 4.460 0.013 0.000 0.410 91 C C 2.130 177.018 174.990 -0.170 0.000 1.339 91 C CA -0.215 58.662 59.018 -0.235 0.000 1.810 91 C CB 0.025 27.395 27.740 -0.617 0.000 2.549 91 C HN 0.277 nan 8.230 nan 0.000 0.589 92 V N 1.268 121.154 119.914 -0.045 0.000 3.485 92 V HA 0.406 4.534 4.120 0.013 0.000 0.280 92 V C 0.000 176.116 176.094 0.036 0.000 1.495 92 V CA 0.323 62.612 62.300 -0.017 0.000 1.018 92 V CB -0.595 31.227 31.823 -0.003 0.000 0.818 92 V HN 0.688 nan 8.190 nan 0.000 0.436 93 L N 2.809 124.092 121.223 0.100 0.000 2.362 93 L HA 0.647 4.995 4.340 0.013 0.000 0.271 93 L C -2.541 174.473 176.870 0.240 0.000 1.002 93 L CA -2.018 52.900 54.840 0.131 0.000 0.818 93 L CB 2.823 44.949 42.059 0.111 0.000 1.298 93 L HN -0.016 nan 8.230 nan 0.000 0.420 94 P HA 0.129 nan 4.420 nan 0.000 0.272 94 P C -0.748 176.641 177.300 0.149 0.000 1.230 94 P CA -0.238 63.003 63.100 0.236 0.000 0.788 94 P CB 1.234 33.012 31.700 0.131 0.000 0.949 95 V N -0.542 119.388 119.914 0.027 0.000 2.966 95 V HA 0.541 4.669 4.120 0.013 0.000 0.317 95 V C 0.561 176.624 176.094 -0.051 0.000 1.070 95 V CA -1.408 60.822 62.300 -0.115 0.000 1.008 95 V CB 0.989 32.576 31.823 -0.394 0.000 1.070 95 V HN 0.496 nan 8.190 nan 0.000 0.457 96 R N 1.483 121.960 120.500 -0.040 0.000 2.489 96 R HA 0.530 4.878 4.340 0.013 0.000 0.287 96 R C 0.025 176.316 176.300 -0.014 0.000 1.053 96 R CA 0.464 56.522 56.100 -0.070 0.000 1.036 96 R CB 0.416 30.631 30.300 -0.142 0.000 0.966 96 R HN 1.152 nan 8.270 nan 0.000 0.432 97 A N 4.464 127.256 122.820 -0.048 0.000 2.306 97 A HA 0.439 4.767 4.320 0.013 0.000 0.314 97 A C -1.497 176.059 177.584 -0.046 0.000 1.164 97 A CA -0.478 51.590 52.037 0.052 0.000 0.822 97 A CB 0.662 19.696 19.000 0.056 0.000 1.130 97 A HN 0.730 nan 8.150 nan 0.000 0.496 98 Y N 0.749 121.070 120.300 0.035 0.000 2.393 98 Y HA 0.311 4.868 4.550 0.012 0.000 0.341 98 Y C -0.044 175.874 175.900 0.030 0.000 0.988 98 Y CA -0.638 57.479 58.100 0.027 0.000 1.078 98 Y CB 1.635 40.110 38.460 0.025 0.000 1.203 98 Y HN 0.618 nan 8.280 nan 0.000 0.453 99 D N 2.265 122.750 120.400 0.141 0.000 2.350 99 D HA 0.381 5.029 4.640 0.013 0.000 0.249 99 D C -0.780 175.571 176.300 0.085 0.000 1.119 99 D CA 0.286 54.339 54.000 0.089 0.000 0.886 99 D CB 1.481 42.309 40.800 0.047 0.000 1.195 99 D HN 0.170 nan 8.370 nan 0.000 0.437 100 V N 1.851 121.792 119.914 0.046 0.000 2.760 100 V HA 0.453 4.581 4.120 0.013 0.000 0.309 100 V C -0.020 176.062 176.094 -0.019 0.000 1.077 100 V CA -0.887 61.417 62.300 0.007 0.000 0.910 100 V CB 2.339 34.151 31.823 -0.018 0.000 1.008 100 V HN 0.228 nan 8.190 nan 0.000 0.424 101 V N 4.028 123.923 119.914 -0.030 0.000 2.656 101 V HA 0.519 4.647 4.120 0.013 0.000 0.307 101 V C -0.498 175.564 176.094 -0.052 0.000 1.051 101 V CA -0.628 61.650 62.300 -0.037 0.000 0.893 101 V CB 2.520 34.329 31.823 -0.024 0.000 0.999 101 V HN 0.656 nan 8.190 nan 0.000 0.426 102 V N 4.123 124.004 119.914 -0.056 0.000 2.383 102 V HA 0.454 4.582 4.120 0.013 0.000 0.275 102 V C -0.323 175.746 176.094 -0.043 0.000 1.036 102 V CA -0.294 61.973 62.300 -0.056 0.000 0.889 102 V CB 1.473 33.260 31.823 -0.061 0.000 0.985 102 V HN 0.882 nan 8.190 nan 0.000 0.459 103 D N 4.230 124.605 120.400 -0.042 0.000 2.620 103 D HA 0.381 5.028 4.640 0.013 0.000 0.252 103 D C 0.720 177.001 176.300 -0.032 0.000 1.207 103 D CA 0.202 54.182 54.000 -0.033 0.000 0.884 103 D CB 1.842 42.624 40.800 -0.030 0.000 1.262 103 D HN 0.851 nan 8.370 nan 0.000 0.552 104 G N 3.494 112.278 108.800 -0.027 0.000 2.395 104 G HA2 -0.350 3.618 3.960 0.013 0.000 0.300 104 G HA3 -0.350 3.618 3.960 0.013 0.000 0.300 104 G C 0.880 175.763 174.900 -0.029 0.000 0.998 104 G CA 1.382 46.467 45.100 -0.025 0.000 1.046 104 G HN 0.990 nan 8.290 nan 0.000 0.513 105 T N -2.381 112.154 114.554 -0.032 0.000 6.974 105 T HA -0.232 4.126 4.350 0.013 0.000 0.287 105 T C 0.665 175.337 174.700 -0.047 0.000 2.146 105 T CA 2.359 64.438 62.100 -0.035 0.000 3.451 105 T CB -0.808 68.043 68.868 -0.028 0.000 1.630 105 T HN 0.825 nan 8.240 nan 0.000 1.173 106 E N 0.890 121.059 120.200 -0.051 0.000 2.227 106 E HA 0.458 4.816 4.350 0.013 0.000 0.282 106 E C 0.266 176.817 176.600 -0.081 0.000 1.015 106 E CA -0.451 55.909 56.400 -0.068 0.000 0.823 106 E CB 0.988 30.650 29.700 -0.063 0.000 1.081 106 E HN 0.604 nan 8.360 nan 0.000 0.396 107 I N 4.104 124.609 120.570 -0.109 0.000 2.337 107 I HA 0.153 4.331 4.170 0.013 0.000 0.291 107 I C -0.019 176.017 176.117 -0.135 0.000 1.046 107 I CA -0.240 60.986 61.300 -0.123 0.000 1.324 107 I CB 0.268 38.179 38.000 -0.149 0.000 1.409 107 I HN 0.178 nan 8.210 nan 0.000 0.494 108 L N 7.304 128.469 121.223 -0.096 0.000 2.322 108 L HA 0.600 4.948 4.340 0.013 0.000 0.281 108 L C -0.608 176.228 176.870 -0.057 0.000 1.014 108 L CA -0.916 53.876 54.840 -0.080 0.000 0.815 108 L CB 1.942 43.969 42.059 -0.054 0.000 1.247 108 L HN 0.251 nan 8.230 nan 0.000 0.421 109 V N 2.205 122.088 119.914 -0.052 0.000 2.448 109 V HA 0.528 4.656 4.120 0.013 0.000 0.295 109 V C 0.414 176.534 176.094 0.043 0.000 1.025 109 V CA -0.723 61.575 62.300 -0.003 0.000 0.859 109 V CB 1.682 33.479 31.823 -0.044 0.000 0.988 109 V HN 0.862 nan 8.190 nan 0.000 0.431 110 A N 7.464 130.337 122.820 0.089 0.000 2.454 110 A HA 0.669 4.996 4.320 0.013 0.000 0.260 110 A C -2.312 175.377 177.584 0.175 0.000 1.106 110 A CA -1.020 51.073 52.037 0.093 0.000 0.780 110 A CB -0.139 18.901 19.000 0.066 0.000 1.044 110 A HN 0.652 nan 8.150 nan 0.000 0.498 111 P HA 0.200 nan 4.420 nan 0.000 0.274 111 P C 0.194 177.579 177.300 0.142 0.000 1.237 111 P CA -0.577 62.630 63.100 0.177 0.000 0.793 111 P CB 0.539 32.296 31.700 0.095 0.000 0.977 112 K N 0.000 120.503 120.400 0.172 0.000 2.780 112 K HA 0.000 4.328 4.320 0.013 0.000 0.191 112 K CA 0.000 56.298 56.287 0.019 0.000 0.838 112 K CB 0.000 32.536 32.500 0.059 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543