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 1vqo_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 2 W N 3.981 125.282 121.300 0.003 0.000 2.315 2 W HA 0.573 5.233 4.660 0.000 0.000 0.316 2 W C -0.558 175.962 176.519 0.002 0.000 1.211 2 W CA -0.582 56.766 57.345 0.005 0.000 1.201 2 W CB 0.036 29.500 29.460 0.007 0.000 1.184 2 W HN 0.509 nan 8.180 nan 0.000 0.544 3 D N 1.626 122.161 120.400 0.226 0.000 2.354 3 D HA 0.135 4.775 4.640 0.000 0.000 0.247 3 D C 1.053 177.501 176.300 0.247 0.000 1.138 3 D CA -0.541 53.523 54.000 0.107 0.000 0.958 3 D CB 2.462 43.315 40.800 0.088 0.000 1.144 3 D HN 0.126 nan 8.370 nan 0.000 0.458 4 V N 0.502 120.488 119.914 0.120 0.000 2.283 4 V HA -0.040 4.080 4.120 0.000 0.000 0.239 4 V C 1.191 177.357 176.094 0.119 0.000 1.035 4 V CA 0.752 63.154 62.300 0.170 0.000 1.018 4 V CB -0.073 31.782 31.823 0.054 0.000 0.658 4 V HN 0.433 nan 8.190 nan 0.000 0.459 5 I N 0.808 121.408 120.570 0.050 0.000 2.396 5 I HA 0.101 4.271 4.170 0.000 0.000 0.289 5 I C 1.141 177.327 176.117 0.116 0.000 1.056 5 I CA 0.287 61.612 61.300 0.042 0.000 1.365 5 I CB 0.908 38.899 38.000 -0.016 0.000 1.407 5 I HN 0.179 nan 8.210 nan 0.000 0.509 6 K N 4.320 124.795 120.400 0.125 0.000 2.121 6 K HA 0.100 4.420 4.320 0.000 0.000 0.203 6 K C -0.279 176.488 176.600 0.279 0.000 1.041 6 K CA 0.659 57.051 56.287 0.175 0.000 0.969 6 K CB 0.278 32.870 32.500 0.155 0.000 0.799 6 K HN 0.818 nan 8.250 nan 0.000 0.456 7 H N -3.055 116.149 119.070 0.222 0.000 3.005 7 H HA 0.289 4.845 4.556 0.000 0.000 0.311 7 H C -3.259 172.211 175.328 0.236 0.000 1.366 7 H CA -1.921 54.256 56.048 0.214 0.000 1.210 7 H CB 0.674 30.511 29.762 0.125 0.000 1.894 7 H HN -0.242 nan 8.280 nan 0.000 0.520 8 P HA 0.080 nan 4.420 nan 0.000 0.271 8 P C -0.735 176.603 177.300 0.064 0.000 1.216 8 P CA -0.003 63.065 63.100 -0.054 0.000 0.776 8 P CB 0.339 31.989 31.700 -0.084 0.000 0.881 9 H N 3.344 122.320 119.070 -0.157 0.000 2.741 9 H HA 0.286 4.842 4.556 0.000 0.000 0.282 9 H C -0.994 174.285 175.328 -0.082 0.000 1.122 9 H CA -0.450 55.565 56.048 -0.054 0.000 1.293 9 H CB 0.549 30.263 29.762 -0.080 0.000 1.415 9 H HN 0.108 nan 8.280 nan 0.000 0.472 10 V N 6.883 126.644 119.914 -0.255 0.000 2.311 10 V HA 0.407 4.527 4.120 0.000 0.000 0.275 10 V C -0.539 175.414 176.094 -0.236 0.000 1.022 10 V CA 0.125 62.306 62.300 -0.198 0.000 0.830 10 V CB 0.879 32.626 31.823 -0.126 0.000 1.012 10 V HN 0.956 nan 8.190 nan 0.000 0.452 11 T N 1.360 115.809 114.554 -0.175 0.000 2.843 11 T HA 0.506 4.856 4.350 0.000 0.000 0.302 11 T C 0.610 175.266 174.700 -0.073 0.000 1.232 11 T CA -0.172 61.854 62.100 -0.123 0.000 1.009 11 T CB 1.731 70.537 68.868 -0.104 0.000 1.254 11 T HN 0.436 nan 8.240 nan 0.000 0.504 12 E N 0.978 121.144 120.200 -0.058 0.000 2.065 12 E HA -0.184 4.166 4.350 0.000 0.000 0.201 12 E C 1.887 178.451 176.600 -0.061 0.000 1.016 12 E CA 1.793 58.158 56.400 -0.059 0.000 0.818 12 E CB -0.206 29.470 29.700 -0.039 0.000 0.749 12 E HN 0.745 nan 8.360 nan 0.000 0.453 13 K N 0.335 120.720 120.400 -0.027 0.000 2.103 13 K HA -0.134 4.186 4.320 0.000 0.000 0.207 13 K C 2.090 178.670 176.600 -0.033 0.000 1.048 13 K CA 1.249 57.526 56.287 -0.018 0.000 0.930 13 K CB -0.157 32.353 32.500 0.018 0.000 0.716 13 K HN 0.191 nan 8.250 nan 0.000 0.444 14 A N 0.901 123.711 122.820 -0.017 0.000 1.873 14 A HA -0.144 4.176 4.320 0.000 0.000 0.215 14 A C 2.063 179.587 177.584 -0.100 0.000 1.186 14 A CA 1.376 53.394 52.037 -0.031 0.000 0.616 14 A CB -0.368 18.633 19.000 0.001 0.000 0.823 14 A HN 0.240 nan 8.150 nan 0.000 0.442 15 M N 0.645 120.173 119.600 -0.121 0.000 2.080 15 M HA -0.153 4.327 4.480 0.000 0.000 0.260 15 M C 1.719 177.863 176.300 -0.260 0.000 1.068 15 M CA 1.313 56.513 55.300 -0.166 0.000 1.109 15 M CB -1.844 30.664 32.600 -0.152 0.000 1.342 15 M HN 0.422 nan 8.290 nan 0.000 0.405 16 N N 0.871 119.395 118.700 -0.294 0.000 2.069 16 N HA -0.163 4.577 4.740 0.000 0.000 0.191 16 N C 1.343 176.643 175.510 -0.349 0.000 1.031 16 N CA 1.461 54.209 53.050 -0.502 0.000 0.852 16 N CB -0.555 37.752 38.487 -0.301 0.000 1.018 16 N HN 0.322 nan 8.380 nan 0.000 0.423 17 D N 0.711 121.019 120.400 -0.153 0.000 2.182 17 D HA -0.136 4.504 4.640 0.000 0.000 0.201 17 D C 1.904 178.161 176.300 -0.072 0.000 0.986 17 D CA 0.585 54.546 54.000 -0.065 0.000 0.847 17 D CB -0.148 40.628 40.800 -0.040 0.000 0.942 17 D HN 0.294 nan 8.370 nan 0.000 0.467 18 M N -0.095 119.432 119.600 -0.123 0.000 2.236 18 M HA -0.105 4.375 4.480 0.000 0.000 0.266 18 M C 0.755 177.000 176.300 -0.093 0.000 1.070 18 M CA 1.415 56.653 55.300 -0.102 0.000 1.137 18 M CB 0.312 32.840 32.600 -0.121 0.000 1.378 18 M HN -0.188 nan 8.290 nan 0.000 0.426 19 D N -0.451 119.833 120.400 -0.194 0.000 2.249 19 D HA -0.002 4.638 4.640 0.000 0.000 0.205 19 D C 1.536 177.917 176.300 0.136 0.000 0.962 19 D CA 1.227 55.138 54.000 -0.148 0.000 0.860 19 D CB 0.060 40.631 40.800 -0.381 0.000 0.955 19 D HN 0.479 nan 8.370 nan 0.000 0.505 20 F N -0.038 119.907 119.950 -0.008 0.000 2.694 20 F HA 0.207 4.734 4.527 0.000 0.000 0.292 20 F C 1.782 177.579 175.800 -0.005 0.000 1.121 20 F CA -0.096 57.901 58.000 -0.006 0.000 1.352 20 F CB 0.710 39.708 39.000 -0.005 0.000 1.107 20 F HN -0.262 nan 8.300 nan 0.000 0.597 21 Q N -0.106 119.791 119.800 0.161 0.000 2.118 21 Q HA 0.094 4.434 4.340 0.000 0.000 0.219 21 Q C -0.325 175.706 176.000 0.052 0.000 0.794 21 Q CA -0.179 55.680 55.803 0.093 0.000 1.035 21 Q CB 0.590 29.375 28.738 0.077 0.000 1.177 21 Q HN 0.145 nan 8.270 nan 0.000 0.478 22 N N 1.872 120.597 118.700 0.042 0.000 2.721 22 N HA -0.176 4.564 4.740 0.000 0.000 0.249 22 N C -1.410 174.105 175.510 0.009 0.000 1.072 22 N CA 0.951 54.014 53.050 0.021 0.000 0.710 22 N CB -0.505 37.998 38.487 0.027 0.000 0.993 22 N HN 0.205 nan 8.380 nan 0.000 0.547 23 K N 0.108 120.506 120.400 -0.002 0.000 2.207 23 K HA 0.575 4.895 4.320 0.000 0.000 0.255 23 K C -0.222 176.355 176.600 -0.040 0.000 0.941 23 K CA -0.700 55.584 56.287 -0.005 0.000 0.825 23 K CB 1.493 33.994 32.500 0.002 0.000 1.119 23 K HN 0.059 nan 8.250 nan 0.000 0.430 24 L N 2.222 123.428 121.223 -0.028 0.000 2.334 24 L HA 0.412 4.752 4.340 0.000 0.000 0.273 24 L C -0.394 176.402 176.870 -0.123 0.000 1.013 24 L CA -0.835 53.928 54.840 -0.130 0.000 0.816 24 L CB 1.897 43.895 42.059 -0.102 0.000 1.278 24 L HN 0.469 nan 8.230 nan 0.000 0.431 25 Q N 1.932 121.545 119.800 -0.311 0.000 2.337 25 Q HA 0.638 4.978 4.340 0.000 0.000 0.266 25 Q C -1.673 174.095 176.000 -0.387 0.000 1.023 25 Q CA -0.507 55.190 55.803 -0.177 0.000 0.829 25 Q CB 2.570 31.272 28.738 -0.060 0.000 1.306 25 Q HN 0.332 nan 8.270 nan 0.000 0.449 26 F N 0.136 120.065 119.950 -0.035 0.000 2.599 26 F HA 0.641 5.168 4.527 0.000 0.000 0.311 26 F C -0.257 175.466 175.800 -0.129 0.000 1.076 26 F CA -1.086 56.878 58.000 -0.060 0.000 0.937 26 F CB 1.571 40.545 39.000 -0.043 0.000 1.282 26 F HN 0.497 nan 8.300 nan 0.000 0.460 27 A N 1.901 124.682 122.820 -0.066 0.000 2.289 27 A HA 0.757 5.077 4.320 0.000 0.000 0.298 27 A C -0.587 176.956 177.584 -0.068 0.000 1.208 27 A CA -0.457 51.461 52.037 -0.199 0.000 0.845 27 A CB 0.340 18.937 19.000 -0.671 0.000 1.125 27 A HN 0.930 nan 8.150 nan 0.000 0.517 28 V N 0.081 119.988 119.914 -0.011 0.000 3.155 28 V HA 0.563 4.683 4.120 0.000 0.000 0.313 28 V C -0.144 175.962 176.094 0.019 0.000 1.162 28 V CA -1.104 61.212 62.300 0.027 0.000 1.048 28 V CB 1.661 33.503 31.823 0.031 0.000 1.092 28 V HN 0.793 nan 8.190 nan 0.000 0.447 29 D N 1.828 122.260 120.400 0.054 0.000 2.390 29 D HA 0.010 4.650 4.640 0.000 0.000 0.249 29 D C 0.743 176.966 176.300 -0.130 0.000 1.144 29 D CA 0.382 54.354 54.000 -0.047 0.000 0.880 29 D CB 1.375 42.169 40.800 -0.009 0.000 1.182 29 D HN 0.856 nan 8.370 nan 0.000 0.451 30 D N 3.524 123.814 120.400 -0.184 0.000 2.403 30 D HA -0.178 4.462 4.640 0.000 0.000 0.227 30 D C 0.892 177.078 176.300 -0.191 0.000 0.995 30 D CA 0.487 54.395 54.000 -0.155 0.000 0.928 30 D CB 0.010 40.730 40.800 -0.134 0.000 0.887 30 D HN 0.450 nan 8.370 nan 0.000 0.529 31 R N 0.088 120.382 120.500 -0.342 0.000 2.334 31 R HA 0.324 4.664 4.340 0.000 0.000 0.212 31 R C 0.766 177.088 176.300 0.038 0.000 0.897 31 R CA -0.054 55.885 56.100 -0.267 0.000 1.056 31 R CB 0.646 30.576 30.300 -0.617 0.000 1.046 31 R HN 0.052 nan 8.270 nan 0.000 0.513 32 A N 1.886 124.762 122.820 0.094 0.000 2.401 32 A HA 0.312 4.632 4.320 0.000 0.000 0.259 32 A C 0.491 178.136 177.584 0.102 0.000 1.103 32 A CA -0.360 51.807 52.037 0.217 0.000 0.789 32 A CB 0.473 19.604 19.000 0.218 0.000 1.035 32 A HN 0.284 nan 8.150 nan 0.000 0.491 33 S N 2.133 117.890 115.700 0.095 0.000 2.672 33 S HA 0.323 4.793 4.470 0.000 0.000 0.276 33 S C 0.826 175.446 174.600 0.033 0.000 1.207 33 S CA -0.464 57.767 58.200 0.051 0.000 1.002 33 S CB 1.009 64.237 63.200 0.046 0.000 0.998 33 S HN 0.653 nan 8.310 nan 0.000 0.542 34 K N 0.848 121.260 120.400 0.020 0.000 2.113 34 K HA -0.111 4.209 4.320 0.000 0.000 0.208 34 K C 2.164 178.769 176.600 0.008 0.000 1.047 34 K CA 1.592 57.886 56.287 0.012 0.000 0.928 34 K CB -0.911 31.595 32.500 0.009 0.000 0.716 34 K HN 0.824 nan 8.250 nan 0.000 0.446 35 G N 1.275 110.081 108.800 0.010 0.000 2.394 35 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 35 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 35 G C 1.124 176.024 174.900 0.000 0.000 1.165 35 G CA 0.467 45.569 45.100 0.004 0.000 0.784 35 G HN 0.327 nan 8.290 nan 0.000 0.535 36 E N 0.043 120.249 120.200 0.010 0.000 2.204 36 E HA -0.043 4.307 4.350 0.000 0.000 0.194 36 E C 2.587 179.183 176.600 -0.007 0.000 0.989 36 E CA 0.550 56.953 56.400 0.005 0.000 0.824 36 E CB 0.030 29.750 29.700 0.033 0.000 0.756 36 E HN 0.331 nan 8.360 nan 0.000 0.477 37 V N 1.215 121.125 119.914 -0.006 0.000 2.453 37 V HA -0.188 3.932 4.120 0.000 0.000 0.247 37 V C 2.297 178.352 176.094 -0.064 0.000 1.048 37 V CA 1.608 63.883 62.300 -0.041 0.000 1.049 37 V CB -0.508 31.297 31.823 -0.031 0.000 0.672 37 V HN 0.294 nan 8.190 nan 0.000 0.457 38 A N 0.245 123.045 122.820 -0.035 0.000 1.877 38 A HA -0.247 4.073 4.320 0.000 0.000 0.216 38 A C 1.992 179.559 177.584 -0.029 0.000 1.186 38 A CA 2.109 54.129 52.037 -0.029 0.000 0.620 38 A CB -0.655 18.338 19.000 -0.011 0.000 0.822 38 A HN 0.527 nan 8.150 nan 0.000 0.443 39 D N 0.174 120.559 120.400 -0.025 0.000 2.088 39 D HA -0.103 4.537 4.640 0.000 0.000 0.191 39 D C 2.318 178.601 176.300 -0.030 0.000 0.992 39 D CA 1.791 55.777 54.000 -0.024 0.000 0.831 39 D CB -0.824 39.960 40.800 -0.027 0.000 0.973 39 D HN 0.393 nan 8.370 nan 0.000 0.447 40 A N 0.819 123.612 122.820 -0.045 0.000 1.915 40 A HA -0.238 4.082 4.320 0.000 0.000 0.220 40 A C 2.593 180.155 177.584 -0.036 0.000 1.198 40 A CA 2.126 54.131 52.037 -0.054 0.000 0.647 40 A CB -0.996 17.962 19.000 -0.070 0.000 0.825 40 A HN 0.183 nan 8.150 nan 0.000 0.456 41 V N -0.109 119.769 119.914 -0.059 0.000 2.358 41 V HA -0.252 3.868 4.120 0.000 0.000 0.246 41 V C 2.387 178.562 176.094 0.135 0.000 1.047 41 V CA 2.240 64.543 62.300 0.004 0.000 1.035 41 V CB -0.840 30.886 31.823 -0.161 0.000 0.658 41 V HN 0.660 nan 8.190 nan 0.000 0.452 42 E N -0.050 120.182 120.200 0.054 0.000 2.150 42 E HA -0.219 4.131 4.350 0.000 0.000 0.193 42 E C 2.040 178.674 176.600 0.057 0.000 0.985 42 E CA 1.255 57.692 56.400 0.062 0.000 0.814 42 E CB -0.102 29.614 29.700 0.027 0.000 0.752 42 E HN 0.691 nan 8.360 nan 0.000 0.466 43 E N 0.142 120.356 120.200 0.023 0.000 2.435 43 E HA -0.057 4.293 4.350 0.000 0.000 0.195 43 E C 1.838 178.412 176.600 -0.044 0.000 1.029 43 E CA 0.246 56.640 56.400 -0.010 0.000 0.865 43 E CB 0.300 29.983 29.700 -0.028 0.000 0.833 43 E HN 0.110 nan 8.360 nan 0.000 0.510 44 Q N -1.035 118.734 119.800 -0.051 0.000 2.396 44 Q HA 0.044 4.384 4.340 0.000 0.000 0.220 44 Q C 0.512 176.236 176.000 -0.460 0.000 0.900 44 Q CA 0.799 56.434 55.803 -0.280 0.000 0.925 44 Q CB 0.649 29.144 28.738 -0.406 0.000 1.065 44 Q HN 0.415 nan 8.270 nan 0.000 0.535 45 Y N -0.148 120.160 120.300 0.013 0.000 2.563 45 Y HA 0.197 4.747 4.550 0.000 0.000 0.250 45 Y C -0.209 175.706 175.900 0.024 0.000 1.126 45 Y CA -0.953 57.167 58.100 0.033 0.000 1.231 45 Y CB 0.705 39.205 38.460 0.066 0.000 1.288 45 Y HN -0.005 nan 8.280 nan 0.000 0.537 46 D N 2.130 122.613 120.400 0.139 0.000 3.205 46 D HA -0.129 4.511 4.640 0.000 0.000 0.227 46 D C -0.701 175.655 176.300 0.093 0.000 1.171 46 D CA 1.180 55.231 54.000 0.085 0.000 0.929 46 D CB -0.482 40.350 40.800 0.053 0.000 0.900 46 D HN 0.283 nan 8.370 nan 0.000 0.404 47 V N -0.283 119.684 119.914 0.089 0.000 3.181 47 V HA 0.771 4.891 4.120 0.000 0.000 0.307 47 V C -0.158 175.964 176.094 0.046 0.000 1.310 47 V CA -0.573 61.766 62.300 0.066 0.000 1.067 47 V CB 2.206 34.071 31.823 0.070 0.000 1.081 47 V HN 0.180 nan 8.190 nan 0.000 0.453 48 T N 1.418 115.992 114.554 0.034 0.000 2.788 48 T HA 0.600 4.950 4.350 0.000 0.000 0.296 48 T C -0.383 174.330 174.700 0.021 0.000 1.009 48 T CA -0.217 61.897 62.100 0.025 0.000 0.949 48 T CB 1.026 69.906 68.868 0.020 0.000 0.946 48 T HN 0.727 nan 8.240 nan 0.000 0.453 49 V N 4.479 124.404 119.914 0.018 0.000 2.488 49 V HA 0.165 4.285 4.120 0.000 0.000 0.277 49 V C 1.114 177.216 176.094 0.013 0.000 1.046 49 V CA -0.131 62.178 62.300 0.015 0.000 0.986 49 V CB 1.156 32.983 31.823 0.007 0.000 0.989 49 V HN 0.831 nan 8.190 nan 0.000 0.475 50 E N 2.783 122.991 120.200 0.015 0.000 2.132 50 E HA 0.093 4.443 4.350 0.000 0.000 0.193 50 E C 0.583 177.190 176.600 0.012 0.000 0.951 50 E CA 0.490 56.898 56.400 0.013 0.000 0.843 50 E CB 0.581 30.290 29.700 0.015 0.000 0.807 50 E HN 0.764 nan 8.360 nan 0.000 0.467 51 Q N -0.047 119.762 119.800 0.014 0.000 2.377 51 Q HA 0.448 4.788 4.340 0.000 0.000 0.279 51 Q C -1.877 174.133 176.000 0.016 0.000 1.049 51 Q CA -0.465 55.346 55.803 0.014 0.000 0.825 51 Q CB 2.511 31.257 28.738 0.013 0.000 1.401 51 Q HN -0.131 nan 8.270 nan 0.000 0.404 52 V N 3.277 123.199 119.914 0.014 0.000 2.577 52 V HA 0.506 4.626 4.120 0.000 0.000 0.303 52 V C -0.825 175.276 176.094 0.012 0.000 1.042 52 V CA -0.742 61.567 62.300 0.016 0.000 0.872 52 V CB 1.995 33.825 31.823 0.011 0.000 0.998 52 V HN 0.778 nan 8.190 nan 0.000 0.423 53 N N 2.282 120.990 118.700 0.013 0.000 2.321 53 N HA 0.709 5.449 4.740 0.000 0.000 0.299 53 N C -0.638 174.872 175.510 0.001 0.000 1.048 53 N CA -0.416 52.638 53.050 0.005 0.000 0.836 53 N CB 2.825 41.314 38.487 0.003 0.000 1.269 53 N HN 0.792 nan 8.380 nan 0.000 0.486 54 T N -1.290 113.261 114.554 -0.005 0.000 2.930 54 T HA 0.453 4.803 4.350 0.000 0.000 0.290 54 T C -0.728 173.960 174.700 -0.021 0.000 1.052 54 T CA -0.804 61.289 62.100 -0.012 0.000 1.017 54 T CB 2.689 71.553 68.868 -0.007 0.000 1.137 54 T HN 0.454 nan 8.240 nan 0.000 0.511 55 Q N 1.053 120.834 119.800 -0.032 0.000 2.281 55 Q HA 0.261 4.601 4.340 0.000 0.000 0.263 55 Q C -1.629 174.347 176.000 -0.040 0.000 0.989 55 Q CA -0.691 55.091 55.803 -0.036 0.000 0.852 55 Q CB 1.694 30.404 28.738 -0.047 0.000 1.337 55 Q HN 0.718 nan 8.270 nan 0.000 0.418 56 N N 2.540 121.220 118.700 -0.032 0.000 2.406 56 N HA 0.198 4.938 4.740 0.000 0.000 0.251 56 N C -0.781 174.712 175.510 -0.029 0.000 1.069 56 N CA 0.232 53.263 53.050 -0.032 0.000 0.947 56 N CB 1.451 39.921 38.487 -0.029 0.000 1.111 56 N HN 0.499 nan 8.380 nan 0.000 0.497 57 T N 2.208 116.743 114.554 -0.031 0.000 2.882 57 T HA 0.146 4.496 4.350 0.000 0.000 0.287 57 T C 1.767 176.461 174.700 -0.010 0.000 1.014 57 T CA -0.360 61.727 62.100 -0.023 0.000 1.049 57 T CB 0.740 69.593 68.868 -0.025 0.000 1.001 57 T HN 0.241 nan 8.240 nan 0.000 0.525 58 M N 1.591 121.189 119.600 -0.003 0.000 2.691 58 M HA 0.067 4.547 4.480 0.000 0.000 0.227 58 M C 0.345 176.650 176.300 0.008 0.000 1.120 58 M CA 0.511 55.812 55.300 0.001 0.000 1.034 58 M CB -0.932 31.670 32.600 0.003 0.000 1.675 58 M HN 0.433 nan 8.290 nan 0.000 0.514 59 D N -0.586 119.822 120.400 0.014 0.000 2.398 59 D HA 0.296 4.936 4.640 0.000 0.000 0.210 59 D C 1.484 177.795 176.300 0.019 0.000 1.094 59 D CA 0.579 54.594 54.000 0.025 0.000 0.839 59 D CB 0.548 41.377 40.800 0.048 0.000 0.963 59 D HN 0.453 nan 8.370 nan 0.000 0.506 60 G N 0.941 109.744 108.800 0.005 0.000 2.179 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 60 G C 0.268 175.163 174.900 -0.008 0.000 0.977 60 G CA 0.096 45.194 45.100 -0.004 0.000 0.641 60 G HN 0.382 nan 8.290 nan 0.000 0.533 61 E N -0.346 119.855 120.200 0.002 0.000 2.249 61 E HA 0.562 4.912 4.350 0.000 0.000 0.263 61 E C -0.254 176.332 176.600 -0.023 0.000 0.950 61 E CA -0.953 55.446 56.400 -0.002 0.000 0.827 61 E CB 1.659 31.380 29.700 0.036 0.000 1.220 61 E HN 0.180 nan 8.360 nan 0.000 0.411 62 K N 1.779 122.159 120.400 -0.033 0.000 2.185 62 K HA 0.223 4.543 4.320 0.000 0.000 0.269 62 K C -0.898 175.672 176.600 -0.049 0.000 0.987 62 K CA -0.479 55.784 56.287 -0.041 0.000 0.865 62 K CB 1.079 33.556 32.500 -0.038 0.000 1.090 62 K HN 0.291 nan 8.250 nan 0.000 0.450 63 K N 2.683 123.040 120.400 -0.072 0.000 2.182 63 K HA 0.509 4.829 4.320 0.000 0.000 0.262 63 K C -1.581 174.986 176.600 -0.056 0.000 0.957 63 K CA -0.652 55.570 56.287 -0.109 0.000 0.842 63 K CB 1.700 34.062 32.500 -0.229 0.000 1.099 63 K HN 0.652 nan 8.250 nan 0.000 0.438 64 A N 3.287 126.106 122.820 -0.002 0.000 2.342 64 A HA 0.530 4.850 4.320 0.000 0.000 0.323 64 A C -1.202 176.425 177.584 0.072 0.000 1.125 64 A CA -0.745 51.318 52.037 0.043 0.000 0.785 64 A CB 1.554 20.599 19.000 0.075 0.000 1.221 64 A HN 0.457 nan 8.150 nan 0.000 0.463 65 V N 3.439 123.379 119.914 0.044 0.000 2.293 65 V HA 0.312 4.432 4.120 0.000 0.000 0.275 65 V C -0.419 175.712 176.094 0.061 0.000 1.021 65 V CA -0.421 61.904 62.300 0.041 0.000 0.815 65 V CB 1.058 32.885 31.823 0.008 0.000 1.025 65 V HN 0.605 nan 8.190 nan 0.000 0.448 66 V N 5.715 125.692 119.914 0.106 0.000 2.333 66 V HA 0.435 4.555 4.120 0.000 0.000 0.274 66 V C 0.426 176.557 176.094 0.063 0.000 1.028 66 V CA -0.622 61.733 62.300 0.092 0.000 0.851 66 V CB 1.310 33.216 31.823 0.139 0.000 1.000 66 V HN 0.816 nan 8.190 nan 0.000 0.456 67 R N 4.812 125.335 120.500 0.038 0.000 2.308 67 R HA 0.595 4.935 4.340 0.000 0.000 0.305 67 R C -0.857 175.459 176.300 0.026 0.000 1.053 67 R CA -0.479 55.638 56.100 0.028 0.000 0.957 67 R CB 0.702 31.016 30.300 0.023 0.000 1.022 67 R HN 0.667 nan 8.270 nan 0.000 0.461 68 L N 2.516 123.752 121.223 0.022 0.000 2.375 68 L HA 0.358 4.698 4.340 0.000 0.000 0.268 68 L C 0.657 177.539 176.870 0.020 0.000 1.058 68 L CA -0.881 53.971 54.840 0.021 0.000 0.803 68 L CB 1.675 43.745 42.059 0.017 0.000 1.212 68 L HN 0.765 nan 8.230 nan 0.000 0.451 69 S N -0.540 115.172 115.700 0.019 0.000 2.589 69 S HA 0.052 4.522 4.470 0.000 0.000 0.265 69 S C 0.734 175.345 174.600 0.018 0.000 1.342 69 S CA -0.548 57.662 58.200 0.018 0.000 1.005 69 S CB 0.719 63.929 63.200 0.017 0.000 0.909 69 S HN 0.674 nan 8.310 nan 0.000 0.555 70 E N 0.223 120.434 120.200 0.017 0.000 2.265 70 E HA -0.179 4.171 4.350 0.000 0.000 0.196 70 E C 0.999 177.609 176.600 0.018 0.000 0.996 70 E CA 0.870 57.281 56.400 0.018 0.000 0.832 70 E CB -0.165 29.544 29.700 0.016 0.000 0.756 70 E HN 0.709 nan 8.360 nan 0.000 0.491 71 D N 1.004 121.414 120.400 0.017 0.000 2.264 71 D HA -0.077 4.563 4.640 0.000 0.000 0.208 71 D C 0.096 176.409 176.300 0.020 0.000 0.966 71 D CA 0.720 54.730 54.000 0.018 0.000 0.864 71 D CB 0.224 41.034 40.800 0.017 0.000 0.933 71 D HN 0.084 nan 8.370 nan 0.000 0.499 72 D N -0.070 120.342 120.400 0.022 0.000 2.299 72 D HA 0.165 4.805 4.640 0.000 0.000 0.243 72 D C -0.645 175.667 176.300 0.021 0.000 0.982 72 D CA -0.389 53.625 54.000 0.024 0.000 0.924 72 D CB 1.697 42.513 40.800 0.026 0.000 1.238 72 D HN -0.034 nan 8.370 nan 0.000 0.484 73 D N 0.329 120.741 120.400 0.020 0.000 2.440 73 D HA 0.303 4.943 4.640 0.000 0.000 0.252 73 D C 0.610 176.914 176.300 0.006 0.000 1.180 73 D CA -0.565 53.445 54.000 0.015 0.000 0.894 73 D CB 1.604 42.414 40.800 0.018 0.000 1.111 73 D HN 0.336 nan 8.370 nan 0.000 0.544 74 A N 4.079 126.897 122.820 -0.004 0.000 1.884 74 A HA -0.297 4.023 4.320 0.000 0.000 0.219 74 A C 1.933 179.497 177.584 -0.033 0.000 1.197 74 A CA 1.757 53.778 52.037 -0.027 0.000 0.637 74 A CB -0.485 18.494 19.000 -0.035 0.000 0.827 74 A HN 0.734 nan 8.150 nan 0.000 0.450 75 Q N -0.646 119.139 119.800 -0.025 0.000 2.096 75 Q HA -0.274 4.066 4.340 0.000 0.000 0.208 75 Q C 2.053 178.045 176.000 -0.014 0.000 0.993 75 Q CA 2.088 57.875 55.803 -0.026 0.000 0.862 75 Q CB -0.309 28.421 28.738 -0.013 0.000 0.915 75 Q HN 0.816 nan 8.270 nan 0.000 0.416 76 E N -0.141 120.060 120.200 0.001 0.000 2.072 76 E HA -0.121 4.229 4.350 0.000 0.000 0.190 76 E C 2.187 178.802 176.600 0.025 0.000 0.982 76 E CA 1.138 57.546 56.400 0.014 0.000 0.803 76 E CB 0.044 29.756 29.700 0.020 0.000 0.755 76 E HN 0.132 nan 8.360 nan 0.000 0.453 77 V N 1.791 121.719 119.914 0.022 0.000 2.255 77 V HA -0.304 3.816 4.120 0.000 0.000 0.247 77 V C 2.408 178.527 176.094 0.043 0.000 1.051 77 V CA 2.057 64.384 62.300 0.045 0.000 1.018 77 V CB -0.800 31.024 31.823 0.002 0.000 0.641 77 V HN 0.321 nan 8.190 nan 0.000 0.445 78 A N 0.643 123.452 122.820 -0.018 0.000 2.019 78 A HA -0.162 4.158 4.320 0.000 0.000 0.219 78 A C 2.393 179.981 177.584 0.006 0.000 1.164 78 A CA 1.838 53.858 52.037 -0.030 0.000 0.644 78 A CB -0.661 18.285 19.000 -0.090 0.000 0.805 78 A HN 0.718 nan 8.150 nan 0.000 0.449 79 S N 0.218 115.924 115.700 0.010 0.000 2.603 79 S HA -0.092 4.378 4.470 0.000 0.000 0.229 79 S C 1.367 175.987 174.600 0.032 0.000 0.972 79 S CA 0.648 58.856 58.200 0.014 0.000 0.935 79 S CB -0.363 62.842 63.200 0.009 0.000 0.769 79 S HN 0.763 nan 8.310 nan 0.000 0.536 80 R N 1.255 121.790 120.500 0.058 0.000 2.609 80 R HA 0.516 4.856 4.340 0.000 0.000 0.326 80 R C 0.261 176.609 176.300 0.079 0.000 1.090 80 R CA -0.352 55.787 56.100 0.066 0.000 1.072 80 R CB -0.665 29.681 30.300 0.077 0.000 1.330 80 R HN 0.637 nan 8.270 nan 0.000 0.572 81 I N 0.000 120.615 120.570 0.076 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.349 61.300 0.081 0.000 0.000 81 I CB 0.000 38.085 38.000 0.142 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000