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 3b5k_1_A DATA FIRST_RESID 7 DATA SEQUENCE TSTVVKETLT QLSAHRALLT SNETLRLPVP THKNHQLCIG EIFQGLDILK DATA SEQUENCE NQTVRGGTVE RLFQNLSLIK KYIDRQKEKC GEERRRTRQF LDYLQEFLGV DATA SEQUENCE LSTEW 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.588 174.700 -0.186 0.000 1.109 7 T CA 0.000 62.019 62.100 -0.134 0.000 1.349 7 T CB 0.000 68.753 68.868 -0.192 0.000 0.612 8 S N 0.654 116.292 115.700 -0.103 0.000 2.599 8 S HA 0.279 4.749 4.470 -0.000 0.000 0.236 8 S C 1.398 175.959 174.600 -0.064 0.000 1.077 8 S CA 0.293 58.440 58.200 -0.088 0.000 0.906 8 S CB 0.497 63.667 63.200 -0.051 0.000 0.804 8 S HN 0.604 nan 8.310 nan 0.000 0.497 9 T N 0.300 114.826 114.554 -0.046 0.000 3.839 9 T HA 0.185 4.535 4.350 -0.000 0.000 0.319 9 T C 0.486 175.172 174.700 -0.022 0.000 0.904 9 T CA -0.020 62.061 62.100 -0.032 0.000 0.986 9 T CB 0.213 69.067 68.868 -0.025 0.000 1.188 9 T HN 0.019 nan 8.240 nan 0.000 0.550 10 V N 0.995 120.894 119.914 -0.024 0.000 3.186 10 V HA -0.028 4.092 4.120 -0.000 0.000 0.270 10 V C 2.078 178.165 176.094 -0.012 0.000 1.149 10 V CA 1.619 63.911 62.300 -0.013 0.000 1.160 10 V CB -0.148 31.669 31.823 -0.010 0.000 0.758 10 V HN 0.480 nan 8.190 nan 0.000 0.516 11 V N -0.167 119.732 119.914 -0.025 0.000 2.346 11 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 11 V C 2.346 178.433 176.094 -0.013 0.000 1.037 11 V CA 1.992 64.280 62.300 -0.019 0.000 1.029 11 V CB -0.194 31.610 31.823 -0.032 0.000 0.663 11 V HN 0.580 nan 8.190 nan 0.000 0.454 12 K N -0.151 120.240 120.400 -0.016 0.000 2.283 12 K HA -0.188 4.132 4.320 -0.000 0.000 0.202 12 K C 1.994 178.586 176.600 -0.013 0.000 1.048 12 K CA 1.557 57.835 56.287 -0.014 0.000 0.948 12 K CB -0.046 32.445 32.500 -0.015 0.000 0.742 12 K HN 0.662 nan 8.250 nan 0.000 0.458 13 E N 0.741 120.935 120.200 -0.009 0.000 2.076 13 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 13 E C 1.452 178.051 176.600 -0.001 0.000 0.979 13 E CA 1.159 57.555 56.400 -0.007 0.000 0.807 13 E CB 0.163 29.861 29.700 -0.003 0.000 0.761 13 E HN 0.069 nan 8.360 nan 0.000 0.454 14 T N 1.445 116.003 114.554 0.007 0.000 2.788 14 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 14 T C 1.763 176.468 174.700 0.008 0.000 1.044 14 T CA 0.987 63.098 62.100 0.018 0.000 1.139 14 T CB -0.102 68.785 68.868 0.031 0.000 0.867 14 T HN 0.167 nan 8.240 nan 0.000 0.454 15 L N 0.425 121.646 121.223 -0.003 0.000 2.291 15 L HA -0.032 4.307 4.340 -0.000 0.000 0.214 15 L C 2.697 179.555 176.870 -0.020 0.000 1.120 15 L CA 0.921 55.754 54.840 -0.012 0.000 0.799 15 L CB -0.504 41.546 42.059 -0.015 0.000 0.925 15 L HN 0.265 nan 8.230 nan 0.000 0.446 16 T N -1.245 113.294 114.554 -0.024 0.000 2.976 16 T HA -0.097 4.253 4.350 -0.000 0.000 0.257 16 T C 1.846 176.510 174.700 -0.060 0.000 1.051 16 T CA 0.783 62.859 62.100 -0.040 0.000 1.141 16 T CB 0.101 68.946 68.868 -0.038 0.000 0.881 16 T HN 0.342 nan 8.240 nan 0.000 0.461 17 Q N 0.575 120.352 119.800 -0.038 0.000 2.079 17 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 17 Q C 2.206 178.207 176.000 0.002 0.000 0.974 17 Q CA 0.910 56.695 55.803 -0.031 0.000 0.840 17 Q CB -0.351 28.411 28.738 0.039 0.000 0.898 17 Q HN 0.248 nan 8.270 nan 0.000 0.430 18 L N 0.980 122.211 121.223 0.013 0.000 1.971 18 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 18 L C 2.485 179.352 176.870 -0.006 0.000 1.072 18 L CA 2.434 57.284 54.840 0.016 0.000 0.758 18 L CB -1.202 40.859 42.059 0.004 0.000 0.889 18 L HN 0.281 nan 8.230 nan 0.000 0.433 19 S N -0.599 115.083 115.700 -0.031 0.000 2.369 19 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 19 S C 2.065 176.622 174.600 -0.071 0.000 1.043 19 S CA 1.824 59.998 58.200 -0.043 0.000 1.074 19 S CB -0.800 62.373 63.200 -0.045 0.000 0.962 19 S HN 0.589 nan 8.310 nan 0.000 0.433 20 A N -0.407 122.331 122.820 -0.137 0.000 2.172 20 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 20 A C 1.438 178.831 177.584 -0.319 0.000 1.154 20 A CA 1.362 53.253 52.037 -0.242 0.000 0.701 20 A CB -0.719 18.084 19.000 -0.328 0.000 0.789 20 A HN 0.868 nan 8.150 nan 0.000 0.465 21 H N -2.853 116.179 119.070 -0.062 0.000 2.662 21 H HA 0.261 4.817 4.556 -0.000 0.000 0.268 21 H C 1.710 177.006 175.328 -0.053 0.000 1.152 21 H CA -0.262 55.741 56.048 -0.074 0.000 1.072 21 H CB 0.465 30.151 29.762 -0.126 0.000 1.660 21 H HN 0.390 nan 8.280 nan 0.000 0.584 22 R N 1.039 121.566 120.500 0.045 0.000 2.066 22 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 22 R C 2.294 178.609 176.300 0.024 0.000 1.131 22 R CA 1.385 57.500 56.100 0.025 0.000 0.955 22 R CB -0.117 30.185 30.300 0.003 0.000 0.851 22 R HN 0.337 nan 8.270 nan 0.000 0.432 23 A N 0.663 123.495 122.820 0.020 0.000 1.908 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 23 A C 1.993 179.592 177.584 0.025 0.000 1.181 23 A CA 1.495 53.543 52.037 0.017 0.000 0.627 23 A CB -0.725 18.281 19.000 0.011 0.000 0.818 23 A HN 0.360 nan 8.150 nan 0.000 0.445 24 L N -0.755 120.491 121.223 0.039 0.000 1.994 24 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 24 L C 2.223 179.109 176.870 0.026 0.000 1.071 24 L CA 1.857 56.716 54.840 0.032 0.000 0.745 24 L CB -0.738 41.340 42.059 0.033 0.000 0.892 24 L HN 0.274 nan 8.230 nan 0.000 0.431 25 L N -0.675 120.567 121.223 0.031 0.000 2.046 25 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 25 L C 2.481 179.370 176.870 0.031 0.000 1.077 25 L CA 2.055 56.918 54.840 0.039 0.000 0.747 25 L CB -1.368 40.719 42.059 0.047 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 T N -1.388 113.180 114.554 0.024 0.000 3.155 26 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 26 T C 1.960 176.669 174.700 0.015 0.000 1.160 26 T CA 0.968 63.078 62.100 0.016 0.000 1.075 26 T CB -0.190 68.685 68.868 0.012 0.000 0.921 26 T HN 0.586 nan 8.240 nan 0.000 0.533 27 S N 0.382 116.093 115.700 0.018 0.000 2.414 27 S HA 0.062 4.532 4.470 -0.000 0.000 0.227 27 S C 0.928 175.536 174.600 0.013 0.000 1.022 27 S CA 0.014 58.223 58.200 0.015 0.000 0.958 27 S CB -0.300 62.910 63.200 0.016 0.000 0.797 27 S HN 0.336 nan 8.310 nan 0.000 0.493 28 N N 2.053 120.762 118.700 0.015 0.000 2.420 28 N HA 0.244 4.984 4.740 -0.000 0.000 0.262 28 N C 0.122 175.638 175.510 0.010 0.000 1.144 28 N CA 0.046 53.103 53.050 0.012 0.000 0.952 28 N CB 0.938 39.433 38.487 0.014 0.000 1.081 28 N HN 0.407 nan 8.380 nan 0.000 0.480 29 E N 0.235 120.439 120.200 0.007 0.000 2.498 29 E HA 0.007 4.357 4.350 -0.000 0.000 0.203 29 E C 0.953 177.556 176.600 0.005 0.000 1.013 29 E CA 0.223 56.626 56.400 0.006 0.000 0.927 29 E CB 0.457 30.160 29.700 0.005 0.000 1.012 29 E HN 0.732 nan 8.360 nan 0.000 0.482 30 T N -0.942 113.615 114.554 0.005 0.000 3.009 30 T HA 0.053 4.402 4.350 -0.000 0.000 0.258 30 T C 0.795 175.497 174.700 0.003 0.000 1.063 30 T CA -0.242 61.860 62.100 0.004 0.000 1.139 30 T CB 0.059 68.929 68.868 0.004 0.000 0.890 30 T HN -0.055 nan 8.240 nan 0.000 0.471 31 L N 3.050 124.275 121.223 0.004 0.000 2.462 31 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 31 L C -0.093 176.778 176.870 0.001 0.000 1.166 31 L CA 0.007 54.848 54.840 0.003 0.000 0.880 31 L CB 0.139 42.201 42.059 0.004 0.000 1.142 31 L HN 0.095 nan 8.230 nan 0.000 0.473 32 R N 6.202 126.702 120.500 -0.001 0.000 2.387 32 R HA 0.591 4.931 4.340 -0.000 0.000 0.314 32 R C -1.098 175.200 176.300 -0.004 0.000 0.958 32 R CA -0.621 55.478 56.100 -0.002 0.000 0.846 32 R CB 1.203 31.503 30.300 -0.001 0.000 1.147 32 R HN 0.597 nan 8.270 nan 0.000 0.447 33 L N 3.292 124.511 121.223 -0.007 0.000 2.303 33 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 33 L C -1.823 175.039 176.870 -0.013 0.000 1.011 33 L CA -2.118 52.715 54.840 -0.011 0.000 0.818 33 L CB 1.506 43.554 42.059 -0.018 0.000 1.326 33 L HN 0.378 nan 8.230 nan 0.000 0.435 34 P HA 0.154 nan 4.420 nan 0.000 0.268 34 P C -1.110 176.177 177.300 -0.022 0.000 1.204 34 P CA -0.103 62.989 63.100 -0.013 0.000 0.768 34 P CB 1.109 32.805 31.700 -0.007 0.000 0.842 35 V N 5.050 124.949 119.914 -0.024 0.000 2.419 35 V HA 0.210 4.330 4.120 -0.000 0.000 0.287 35 V C -2.018 174.047 176.094 -0.050 0.000 1.017 35 V CA -1.520 60.761 62.300 -0.032 0.000 0.844 35 V CB 0.990 32.800 31.823 -0.022 0.000 1.011 35 V HN 0.558 nan 8.190 nan 0.000 0.429 36 P HA -0.000 nan 4.420 nan 0.000 0.267 36 P C 0.963 178.166 177.300 -0.162 0.000 1.175 36 P CA 0.405 63.385 63.100 -0.199 0.000 0.763 36 P CB 0.475 31.977 31.700 -0.329 0.000 0.795 37 T N 0.504 114.969 114.554 -0.149 0.000 3.148 37 T HA 0.024 4.373 4.350 -0.000 0.000 0.253 37 T C 0.507 175.245 174.700 0.063 0.000 1.134 37 T CA 0.353 62.448 62.100 -0.008 0.000 1.051 37 T CB -0.591 68.313 68.868 0.060 0.000 0.959 37 T HN 0.594 nan 8.240 nan 0.000 0.525 38 H N -2.000 117.108 119.070 0.062 0.000 2.933 38 H HA 0.463 5.019 4.556 -0.000 0.000 0.310 38 H C -1.120 174.231 175.328 0.038 0.000 1.351 38 H CA -1.000 55.085 56.048 0.061 0.000 1.137 38 H CB 1.017 30.826 29.762 0.079 0.000 1.853 38 H HN -0.126 nan 8.280 nan 0.000 0.539 39 K N 0.327 120.849 120.400 0.205 0.000 2.726 39 K HA 0.189 4.509 4.320 -0.000 0.000 0.209 39 K C -0.205 176.140 176.600 -0.425 0.000 1.082 39 K CA -0.074 56.122 56.287 -0.151 0.000 1.081 39 K CB 0.190 32.673 32.500 -0.029 0.000 0.830 39 K HN 0.408 nan 8.250 nan 0.000 0.470 40 N N 0.802 119.568 118.700 0.110 0.000 2.918 40 N HA 0.084 4.824 4.740 -0.000 0.000 0.247 40 N C 0.323 175.897 175.510 0.106 0.000 1.117 40 N CA -0.197 52.873 53.050 0.033 0.000 1.005 40 N CB 0.316 38.851 38.487 0.080 0.000 1.297 40 N HN 0.310 nan 8.380 nan 0.000 0.513 41 H N 0.239 119.413 119.070 0.172 0.000 2.389 41 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 41 H C 1.595 177.006 175.328 0.139 0.000 1.081 41 H CA 0.768 56.892 56.048 0.126 0.000 1.345 41 H CB 0.410 30.228 29.762 0.093 0.000 1.393 41 H HN 0.421 nan 8.280 nan 0.000 0.520 42 Q N 0.611 120.545 119.800 0.223 0.000 2.170 42 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 42 Q C 2.162 178.255 176.000 0.156 0.000 0.976 42 Q CA 0.829 56.736 55.803 0.172 0.000 0.858 42 Q CB -0.306 28.507 28.738 0.126 0.000 0.907 42 Q HN 0.369 nan 8.270 nan 0.000 0.433 43 L N -1.195 120.132 121.223 0.172 0.000 2.291 43 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 43 L C 0.901 177.876 176.870 0.176 0.000 1.120 43 L CA 1.104 56.048 54.840 0.173 0.000 0.799 43 L CB 0.134 42.325 42.059 0.220 0.000 0.925 43 L HN 0.165 nan 8.230 nan 0.000 0.446 44 C N -0.621 118.794 119.300 0.191 0.000 2.647 44 C HA 0.275 4.735 4.460 -0.000 0.000 0.296 44 C C 2.214 177.296 174.990 0.155 0.000 1.403 44 C CA -0.931 58.179 59.018 0.154 0.000 1.781 44 C CB -1.080 26.727 27.740 0.111 0.000 2.464 44 C HN 0.356 nan 8.230 nan 0.000 0.559 45 I N 1.803 122.482 120.570 0.181 0.000 2.286 45 I HA -0.098 4.071 4.170 -0.000 0.000 0.248 45 I C 2.585 178.864 176.117 0.270 0.000 1.115 45 I CA 2.052 63.506 61.300 0.257 0.000 1.392 45 I CB -1.436 36.702 38.000 0.230 0.000 1.065 45 I HN 0.515 nan 8.210 nan 0.000 0.418 46 G N 1.108 110.007 108.800 0.166 0.000 2.545 46 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 46 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 46 G C 1.502 176.480 174.900 0.130 0.000 1.218 46 G CA 0.907 46.087 45.100 0.134 0.000 0.787 46 G HN 0.338 nan 8.290 nan 0.000 0.571 47 E N 0.188 120.444 120.200 0.093 0.000 2.130 47 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 47 E C 2.466 179.084 176.600 0.030 0.000 0.998 47 E CA 0.790 57.224 56.400 0.056 0.000 0.806 47 E CB -0.201 29.521 29.700 0.038 0.000 0.738 47 E HN 0.578 nan 8.360 nan 0.000 0.459 48 I N -0.493 120.096 120.570 0.031 0.000 2.163 48 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 48 I C 1.672 177.666 176.117 -0.205 0.000 1.081 48 I CA 1.042 62.283 61.300 -0.099 0.000 1.353 48 I CB -0.186 37.747 38.000 -0.113 0.000 1.054 48 I HN 0.072 nan 8.210 nan 0.000 0.407 49 F N 0.877 120.835 119.950 0.014 0.000 2.293 49 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 49 F C 2.605 178.397 175.800 -0.012 0.000 1.086 49 F CA 1.183 59.185 58.000 0.003 0.000 1.375 49 F CB -0.452 38.555 39.000 0.011 0.000 1.045 49 F HN 0.095 nan 8.300 nan 0.000 0.516 50 Q N -0.487 119.384 119.800 0.118 0.000 2.137 50 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 50 Q C 2.649 178.653 176.000 0.007 0.000 0.960 50 Q CA 1.144 56.979 55.803 0.054 0.000 0.847 50 Q CB -0.615 28.151 28.738 0.047 0.000 0.915 50 Q HN 0.464 nan 8.270 nan 0.000 0.448 51 G N 1.178 109.970 108.800 -0.014 0.000 2.421 51 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 51 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 51 G C 1.368 176.236 174.900 -0.053 0.000 1.171 51 G CA 0.601 45.680 45.100 -0.034 0.000 0.775 51 G HN 0.253 nan 8.290 nan 0.000 0.543 52 L N 1.047 122.216 121.223 -0.089 0.000 2.043 52 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 52 L C 2.130 178.940 176.870 -0.100 0.000 1.075 52 L CA 2.387 57.166 54.840 -0.101 0.000 0.752 52 L CB -0.705 41.248 42.059 -0.177 0.000 0.891 52 L HN 0.249 nan 8.230 nan 0.000 0.432 53 D N -0.571 119.789 120.400 -0.067 0.000 2.106 53 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 53 D C 2.197 178.444 176.300 -0.090 0.000 0.997 53 D CA 2.211 56.161 54.000 -0.083 0.000 0.834 53 D CB 0.044 40.827 40.800 -0.028 0.000 0.956 53 D HN 0.492 nan 8.370 nan 0.000 0.448 54 I N 1.367 121.905 120.570 -0.053 0.000 2.179 54 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 54 I C 2.560 178.651 176.117 -0.044 0.000 1.088 54 I CA 0.426 61.702 61.300 -0.040 0.000 1.357 54 I CB -0.298 37.688 38.000 -0.023 0.000 1.051 54 I HN 0.170 nan 8.210 nan 0.000 0.409 55 L N 1.290 122.488 121.223 -0.041 0.000 2.021 55 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 55 L C 2.458 179.313 176.870 -0.025 0.000 1.074 55 L CA 2.184 57.017 54.840 -0.011 0.000 0.760 55 L CB -0.765 41.302 42.059 0.013 0.000 0.889 55 L HN 0.268 nan 8.230 nan 0.000 0.433 56 K N 0.072 120.374 120.400 -0.164 0.000 2.009 56 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 56 K C 1.447 177.967 176.600 -0.134 0.000 1.049 56 K CA 1.873 57.969 56.287 -0.318 0.000 0.929 56 K CB -0.195 31.933 32.500 -0.620 0.000 0.714 56 K HN 0.430 nan 8.250 nan 0.000 0.440 57 N N 0.695 119.332 118.700 -0.104 0.000 2.626 57 N HA -0.123 4.616 4.740 -0.000 0.000 0.193 57 N C 0.855 176.353 175.510 -0.020 0.000 1.213 57 N CA 0.768 53.785 53.050 -0.054 0.000 0.914 57 N CB 0.278 38.737 38.487 -0.046 0.000 0.994 57 N HN 0.344 nan 8.380 nan 0.000 0.447 58 Q N -1.210 118.586 119.800 -0.006 0.000 2.171 58 Q HA 0.169 4.508 4.340 -0.000 0.000 0.250 58 Q C -0.364 175.655 176.000 0.032 0.000 0.791 58 Q CA 0.089 55.898 55.803 0.011 0.000 0.950 58 Q CB 0.829 29.572 28.738 0.007 0.000 1.151 58 Q HN 0.016 nan 8.270 nan 0.000 0.480 59 T N 0.357 114.946 114.554 0.059 0.000 2.856 59 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 59 T C -0.455 174.297 174.700 0.087 0.000 0.980 59 T CA -0.132 62.024 62.100 0.094 0.000 1.091 59 T CB 1.207 70.188 68.868 0.190 0.000 0.936 59 T HN -0.076 nan 8.240 nan 0.000 0.503 60 V N 6.651 126.599 119.914 0.056 0.000 2.521 60 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 60 V C 0.781 176.904 176.094 0.047 0.000 1.034 60 V CA -0.009 62.315 62.300 0.040 0.000 1.045 60 V CB 0.340 32.175 31.823 0.021 0.000 0.974 60 V HN 0.680 nan 8.190 nan 0.000 0.480 61 R N 3.367 123.899 120.500 0.055 0.000 2.549 61 R HA 0.605 4.944 4.340 -0.000 0.000 0.267 61 R C 1.237 177.558 176.300 0.035 0.000 1.045 61 R CA 0.233 56.376 56.100 0.072 0.000 1.115 61 R CB 0.913 31.262 30.300 0.081 0.000 1.121 61 R HN 0.977 nan 8.270 nan 0.000 0.543 62 G N -0.132 108.688 108.800 0.033 0.000 2.279 62 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.223 62 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.223 62 G C 0.653 175.548 174.900 -0.008 0.000 1.015 62 G CA 0.045 45.155 45.100 0.015 0.000 0.621 62 G HN 0.870 nan 8.290 nan 0.000 0.506 63 G N -0.047 108.732 108.800 -0.036 0.000 2.443 63 G HA2 0.367 4.327 3.960 -0.000 0.000 0.286 63 G HA3 0.367 4.327 3.960 -0.000 0.000 0.286 63 G C 1.414 176.280 174.900 -0.057 0.000 1.393 63 G CA 1.870 46.939 45.100 -0.051 0.000 1.080 63 G HN 1.291 nan 8.290 nan 0.000 0.566 64 T N -2.092 112.449 114.554 -0.020 0.000 3.148 64 T HA 0.031 4.381 4.350 -0.000 0.000 0.253 64 T C 2.002 176.642 174.700 -0.100 0.000 1.134 64 T CA 0.783 62.902 62.100 0.032 0.000 1.051 64 T CB -0.047 68.911 68.868 0.149 0.000 0.959 64 T HN 0.204 nan 8.240 nan 0.000 0.525 65 V N 0.927 120.523 119.914 -0.529 0.000 2.913 65 V HA -0.076 4.044 4.120 -0.000 0.000 0.260 65 V C 2.664 178.385 176.094 -0.621 0.000 1.098 65 V CA 1.046 62.780 62.300 -0.943 0.000 1.121 65 V CB -0.731 30.470 31.823 -1.037 0.000 0.714 65 V HN 0.359 nan 8.190 nan 0.000 0.487 66 E N 0.778 120.827 120.200 -0.252 0.000 2.077 66 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 66 E C 2.254 178.849 176.600 -0.008 0.000 0.989 66 E CA 1.167 57.544 56.400 -0.038 0.000 0.800 66 E CB -0.316 29.396 29.700 0.021 0.000 0.746 66 E HN 0.579 nan 8.360 nan 0.000 0.452 67 R N 0.544 121.026 120.500 -0.030 0.000 2.136 67 R HA -0.169 4.170 4.340 -0.000 0.000 0.242 67 R C 2.585 178.890 176.300 0.009 0.000 1.131 67 R CA 1.613 57.718 56.100 0.008 0.000 0.937 67 R CB -0.626 29.691 30.300 0.028 0.000 0.863 67 R HN 0.183 nan 8.270 nan 0.000 0.435 68 L N -0.191 121.000 121.223 -0.054 0.000 1.990 68 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 68 L C 2.252 179.174 176.870 0.085 0.000 1.072 68 L CA 1.691 56.504 54.840 -0.045 0.000 0.755 68 L CB -0.333 41.606 42.059 -0.201 0.000 0.889 68 L HN 0.257 nan 8.230 nan 0.000 0.432 69 F N 0.152 120.109 119.950 0.010 0.000 2.234 69 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 69 F C 2.755 178.577 175.800 0.037 0.000 1.087 69 F CA 1.211 59.222 58.000 0.018 0.000 1.340 69 F CB -0.980 38.018 39.000 -0.003 0.000 1.031 69 F HN 0.366 nan 8.300 nan 0.000 0.500 70 Q N 0.514 120.445 119.800 0.217 0.000 2.245 70 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 70 Q C 1.451 177.522 176.000 0.119 0.000 0.955 70 Q CA 1.440 57.325 55.803 0.137 0.000 0.870 70 Q CB -1.015 27.779 28.738 0.093 0.000 0.945 70 Q HN 0.487 nan 8.270 nan 0.000 0.461 71 N N 0.211 118.982 118.700 0.119 0.000 2.142 71 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 71 N C 2.059 177.646 175.510 0.129 0.000 1.023 71 N CA 0.870 53.979 53.050 0.098 0.000 0.852 71 N CB 0.070 38.603 38.487 0.076 0.000 0.998 71 N HN 0.200 nan 8.380 nan 0.000 0.424 72 L N 0.018 121.350 121.223 0.182 0.000 2.072 72 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 72 L C 2.557 179.584 176.870 0.261 0.000 1.079 72 L CA 0.547 55.537 54.840 0.250 0.000 0.752 72 L CB -0.434 41.790 42.059 0.276 0.000 0.906 72 L HN 0.105 nan 8.230 nan 0.000 0.436 73 S N 0.083 115.896 115.700 0.189 0.000 2.372 73 S HA -0.256 4.213 4.470 -0.000 0.000 0.227 73 S C 1.982 176.621 174.600 0.065 0.000 1.044 73 S CA 1.719 59.983 58.200 0.107 0.000 1.050 73 S CB -0.267 62.986 63.200 0.088 0.000 0.901 73 S HN 0.207 nan 8.310 nan 0.000 0.447 74 L N 1.021 122.291 121.223 0.078 0.000 1.989 74 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 74 L C 2.222 179.140 176.870 0.079 0.000 1.071 74 L CA 1.603 56.483 54.840 0.066 0.000 0.749 74 L CB -0.476 41.619 42.059 0.060 0.000 0.890 74 L HN 0.377 nan 8.230 nan 0.000 0.431 75 I N -0.872 119.756 120.570 0.098 0.000 2.264 75 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 75 I C 2.535 178.692 176.117 0.066 0.000 1.111 75 I CA 0.980 62.353 61.300 0.121 0.000 1.382 75 I CB -0.269 37.835 38.000 0.174 0.000 1.060 75 I HN 0.240 nan 8.210 nan 0.000 0.418 76 K N 1.770 122.111 120.400 -0.097 0.000 1.985 76 K HA -0.210 4.109 4.320 -0.000 0.000 0.210 76 K C 1.933 178.390 176.600 -0.239 0.000 1.047 76 K CA 1.763 57.752 56.287 -0.496 0.000 0.932 76 K CB -0.365 31.793 32.500 -0.569 0.000 0.716 76 K HN -0.046 nan 8.250 nan 0.000 0.439 77 K N -0.549 119.792 120.400 -0.098 0.000 2.052 77 K HA -0.224 4.096 4.320 -0.000 0.000 0.215 77 K C 2.192 178.783 176.600 -0.015 0.000 1.053 77 K CA 2.097 58.358 56.287 -0.044 0.000 0.934 77 K CB -0.749 31.752 32.500 0.002 0.000 0.717 77 K HN 0.280 nan 8.250 nan 0.000 0.450 78 Y N 0.759 121.021 120.300 -0.063 0.000 2.069 78 Y HA -0.268 4.282 4.550 -0.000 0.000 0.278 78 Y C 1.774 177.644 175.900 -0.049 0.000 1.175 78 Y CA 2.006 60.083 58.100 -0.039 0.000 1.134 78 Y CB -0.240 38.211 38.460 -0.016 0.000 0.965 78 Y HN 0.026 nan 8.280 nan 0.000 0.498 79 I N -0.014 120.540 120.570 -0.027 0.000 2.617 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.256 79 I C 1.741 177.763 176.117 -0.158 0.000 1.167 79 I CA 1.124 62.361 61.300 -0.106 0.000 1.469 79 I CB -0.373 37.612 38.000 -0.025 0.000 1.098 79 I HN 0.184 nan 8.210 nan 0.000 0.436 80 D N 0.565 120.871 120.400 -0.157 0.000 2.144 80 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 80 D C 2.208 178.427 176.300 -0.135 0.000 0.984 80 D CA 0.926 54.846 54.000 -0.132 0.000 0.834 80 D CB -0.176 40.554 40.800 -0.117 0.000 0.955 80 D HN 0.079 nan 8.370 nan 0.000 0.465 81 R N 0.815 121.212 120.500 -0.173 0.000 2.066 81 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 81 R C 1.993 178.158 176.300 -0.226 0.000 1.131 81 R CA 1.232 57.218 56.100 -0.190 0.000 0.955 81 R CB -0.709 29.471 30.300 -0.200 0.000 0.851 81 R HN 0.016 nan 8.270 nan 0.000 0.432 82 Q N 0.543 120.145 119.800 -0.331 0.000 2.112 82 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 82 Q C 1.904 177.819 176.000 -0.142 0.000 0.987 82 Q CA 1.929 57.574 55.803 -0.263 0.000 0.858 82 Q CB -0.321 28.254 28.738 -0.271 0.000 0.905 82 Q HN 0.171 nan 8.270 nan 0.000 0.420 83 K N 1.123 121.450 120.400 -0.122 0.000 2.057 83 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 83 K C 1.725 178.279 176.600 -0.076 0.000 1.050 83 K CA 1.410 57.649 56.287 -0.080 0.000 0.935 83 K CB -0.084 32.376 32.500 -0.068 0.000 0.715 83 K HN 0.213 nan 8.250 nan 0.000 0.439 84 E N 0.412 120.562 120.200 -0.083 0.000 2.130 84 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 84 E C 1.720 178.275 176.600 -0.075 0.000 0.998 84 E CA 1.338 57.694 56.400 -0.073 0.000 0.806 84 E CB -0.097 29.560 29.700 -0.072 0.000 0.738 84 E HN 0.303 nan 8.360 nan 0.000 0.459 85 K N 0.138 120.486 120.400 -0.088 0.000 2.442 85 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 85 K C 1.964 178.510 176.600 -0.091 0.000 1.042 85 K CA 0.485 56.722 56.287 -0.084 0.000 0.958 85 K CB -0.062 32.385 32.500 -0.089 0.000 0.766 85 K HN 0.168 nan 8.250 nan 0.000 0.474 86 C N -0.674 118.572 119.300 -0.090 0.000 2.446 86 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 86 C C 2.179 177.101 174.990 -0.113 0.000 1.275 86 C CA 1.091 60.044 59.018 -0.108 0.000 1.727 86 C CB -0.633 27.058 27.740 -0.082 0.000 2.010 86 C HN 0.674 nan 8.230 nan 0.000 0.486 87 G N -0.741 108.011 108.800 -0.079 0.000 3.695 87 G HA2 0.148 4.108 3.960 -0.000 0.000 0.277 87 G HA3 0.148 4.108 3.960 -0.000 0.000 0.277 87 G C 1.051 175.919 174.900 -0.052 0.000 1.001 87 G CA 0.378 45.441 45.100 -0.062 0.000 0.837 87 G HN 0.612 nan 8.290 nan 0.000 0.492 88 E N 0.760 120.927 120.200 -0.056 0.000 2.112 88 E HA 0.010 4.359 4.350 -0.000 0.000 0.190 88 E C 0.279 176.854 176.600 -0.041 0.000 0.979 88 E CA 0.449 56.821 56.400 -0.046 0.000 0.814 88 E CB 0.038 29.709 29.700 -0.049 0.000 0.762 88 E HN 0.422 nan 8.360 nan 0.000 0.460 89 E N 1.636 121.808 120.200 -0.046 0.000 2.146 89 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 89 E C -0.715 175.865 176.600 -0.033 0.000 0.989 89 E CA -0.534 55.844 56.400 -0.037 0.000 0.799 89 E CB 1.237 30.914 29.700 -0.038 0.000 1.088 89 E HN 0.116 nan 8.360 nan 0.000 0.397 90 R N 3.393 123.880 120.500 -0.022 0.000 2.407 90 R HA 0.512 4.852 4.340 -0.000 0.000 0.303 90 R C 0.303 176.601 176.300 -0.004 0.000 0.981 90 R CA -0.459 55.632 56.100 -0.015 0.000 0.905 90 R CB 1.645 31.931 30.300 -0.023 0.000 1.099 90 R HN 0.537 nan 8.270 nan 0.000 0.459 91 R N 1.213 121.722 120.500 0.014 0.000 3.121 91 R HA 0.527 4.867 4.340 -0.000 0.000 0.242 91 R C -0.247 176.072 176.300 0.031 0.000 1.402 91 R CA -1.182 54.933 56.100 0.025 0.000 1.042 91 R CB 0.927 31.250 30.300 0.038 0.000 1.410 91 R HN 0.337 nan 8.270 nan 0.000 0.494 92 R N -0.123 120.401 120.500 0.040 0.000 2.560 92 R HA 0.192 4.532 4.340 -0.000 0.000 0.270 92 R C 0.894 177.239 176.300 0.075 0.000 1.074 92 R CA -0.055 56.067 56.100 0.038 0.000 1.140 92 R CB 0.513 30.832 30.300 0.032 0.000 1.073 92 R HN 0.557 nan 8.270 nan 0.000 0.527 93 T N 0.688 115.275 114.554 0.054 0.000 2.849 93 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 93 T C 1.666 176.462 174.700 0.161 0.000 1.066 93 T CA 1.212 63.365 62.100 0.088 0.000 1.130 93 T CB -0.160 68.726 68.868 0.030 0.000 0.864 93 T HN 0.420 nan 8.240 nan 0.000 0.481 94 R N 1.209 121.776 120.500 0.112 0.000 2.070 94 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 94 R C 2.638 179.017 176.300 0.131 0.000 1.138 94 R CA 1.621 57.784 56.100 0.106 0.000 0.936 94 R CB -0.214 30.128 30.300 0.070 0.000 0.839 94 R HN 0.553 nan 8.270 nan 0.000 0.429 95 Q N -0.557 119.318 119.800 0.125 0.000 2.437 95 Q HA -0.162 4.178 4.340 -0.000 0.000 0.210 95 Q C 1.752 177.857 176.000 0.175 0.000 0.972 95 Q CA 1.085 56.962 55.803 0.125 0.000 0.903 95 Q CB -0.303 28.490 28.738 0.093 0.000 0.967 95 Q HN 0.423 nan 8.270 nan 0.000 0.486 96 F N 1.579 121.566 119.950 0.061 0.000 2.219 96 F HA 0.094 4.621 4.527 0.000 0.000 0.294 96 F C 1.790 177.665 175.800 0.126 0.000 1.086 96 F CA 0.379 58.424 58.000 0.075 0.000 1.330 96 F CB -0.112 38.906 39.000 0.031 0.000 1.047 96 F HN -0.095 nan 8.300 nan 0.000 0.495 97 L N 0.372 121.775 121.223 0.299 0.000 1.989 97 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 97 L C 2.222 179.109 176.870 0.028 0.000 1.071 97 L CA 1.695 56.625 54.840 0.151 0.000 0.749 97 L CB -1.061 41.112 42.059 0.189 0.000 0.890 97 L HN 0.105 nan 8.230 nan 0.000 0.431 98 D N -0.461 119.974 120.400 0.058 0.000 2.160 98 D HA -0.295 4.345 4.640 -0.000 0.000 0.189 98 D C 1.919 178.219 176.300 -0.000 0.000 1.003 98 D CA 1.759 55.779 54.000 0.033 0.000 0.846 98 D CB -0.486 40.350 40.800 0.060 0.000 0.949 98 D HN 0.323 nan 8.370 nan 0.000 0.446 99 Y N 0.425 120.658 120.300 -0.112 0.000 2.207 99 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 99 Y C 2.268 178.080 175.900 -0.146 0.000 1.156 99 Y CA 1.119 59.135 58.100 -0.139 0.000 1.182 99 Y CB -0.196 38.153 38.460 -0.186 0.000 0.979 99 Y HN -0.014 nan 8.280 nan 0.000 0.521 100 L N 0.221 121.369 121.223 -0.125 0.000 2.131 100 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 100 L C 2.553 179.412 176.870 -0.018 0.000 1.087 100 L CA 1.850 56.654 54.840 -0.059 0.000 0.767 100 L CB -0.853 41.099 42.059 -0.179 0.000 0.917 100 L HN 0.364 nan 8.230 nan 0.000 0.441 101 Q N 0.218 119.984 119.800 -0.057 0.000 2.045 101 Q HA -0.315 4.025 4.340 -0.000 0.000 0.206 101 Q C 1.911 177.842 176.000 -0.115 0.000 0.991 101 Q CA 2.676 58.440 55.803 -0.066 0.000 0.851 101 Q CB -0.254 28.459 28.738 -0.043 0.000 0.911 101 Q HN 0.805 nan 8.270 nan 0.000 0.418 102 E N -0.569 119.546 120.200 -0.141 0.000 2.285 102 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 102 E C 1.777 178.255 176.600 -0.204 0.000 0.997 102 E CA 0.651 56.945 56.400 -0.178 0.000 0.845 102 E CB -0.577 29.010 29.700 -0.188 0.000 0.782 102 E HN 0.457 nan 8.360 nan 0.000 0.491 103 F N 2.287 122.022 119.950 -0.359 0.000 2.051 103 F HA -0.089 4.437 4.527 -0.000 0.000 0.296 103 F C 1.806 177.492 175.800 -0.190 0.000 1.122 103 F CA 1.409 59.229 58.000 -0.300 0.000 1.201 103 F CB -0.630 38.209 39.000 -0.268 0.000 0.978 103 F HN -0.009 nan 8.300 nan 0.000 0.472 104 L N 0.529 121.318 121.223 -0.723 0.000 2.137 104 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 104 L C 2.626 179.251 176.870 -0.408 0.000 1.085 104 L CA 1.506 55.956 54.840 -0.650 0.000 0.760 104 L CB -1.333 40.533 42.059 -0.321 0.000 0.893 104 L HN 0.487 nan 8.230 nan 0.000 0.434 105 G N -1.973 106.652 108.800 -0.292 0.000 2.572 105 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 105 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 105 G C 1.352 176.128 174.900 -0.207 0.000 1.133 105 G CA 0.495 45.472 45.100 -0.205 0.000 0.791 105 G HN 0.249 nan 8.290 nan 0.000 0.538 106 V N -0.013 119.749 119.914 -0.254 0.000 3.643 106 V HA 0.264 4.383 4.120 -0.000 0.000 0.280 106 V C 1.965 177.872 176.094 -0.311 0.000 1.351 106 V CA 0.190 62.355 62.300 -0.226 0.000 1.073 106 V CB 0.744 32.465 31.823 -0.171 0.000 0.863 106 V HN 0.296 nan 8.190 nan 0.000 0.436 107 L N 0.631 121.605 121.223 -0.416 0.000 2.375 107 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 107 L C 2.498 179.076 176.870 -0.487 0.000 1.108 107 L CA 2.054 56.553 54.840 -0.569 0.000 0.830 107 L CB -0.193 41.457 42.059 -0.682 0.000 0.959 107 L HN 0.399 nan 8.230 nan 0.000 0.457 108 S N -1.923 113.603 115.700 -0.290 0.000 2.465 108 S HA -0.182 4.288 4.470 -0.000 0.000 0.241 108 S C 1.613 176.124 174.600 -0.149 0.000 1.000 108 S CA 1.434 59.538 58.200 -0.160 0.000 0.964 108 S CB -1.153 61.974 63.200 -0.123 0.000 0.763 108 S HN 0.695 nan 8.310 nan 0.000 0.512 109 T N -3.013 111.402 114.554 -0.233 0.000 2.975 109 T HA 0.339 4.689 4.350 -0.000 0.000 0.261 109 T C 1.060 175.599 174.700 -0.267 0.000 0.984 109 T CA -0.109 61.882 62.100 -0.182 0.000 0.911 109 T CB -0.044 68.739 68.868 -0.142 0.000 1.127 109 T HN 0.087 nan 8.240 nan 0.000 0.514 110 E N 0.571 120.456 120.200 -0.525 0.000 2.516 110 E HA 0.159 4.509 4.350 -0.000 0.000 0.199 110 E C -0.353 175.747 176.600 -0.833 0.000 1.069 110 E CA 0.320 56.279 56.400 -0.734 0.000 0.876 110 E CB 0.008 29.114 29.700 -0.990 0.000 0.843 110 E HN 0.646 nan 8.360 nan 0.000 0.530 111 W N 0.000 121.270 121.300 -0.049 0.000 2.388 111 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 111 W CA 0.000 57.319 57.345 -0.044 0.000 1.226 111 W CB 0.000 29.429 29.460 -0.051 0.000 1.126 111 W HN 0.000 nan 8.180 nan 0.000 0.535