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 1nb5_1_I DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.272 176.300 -0.047 0.000 1.140 6 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 6 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 7 I N 3.821 124.360 120.570 -0.051 0.000 2.607 7 I HA 0.490 4.660 4.170 -0.000 0.000 0.305 7 I C -1.858 174.231 176.117 -0.045 0.000 0.995 7 I CA -2.256 59.018 61.300 -0.043 0.000 1.148 7 I CB 2.463 40.438 38.000 -0.042 0.000 1.323 7 I HN 0.571 nan 8.210 nan 0.000 0.461 8 P HA 0.130 nan 4.420 nan 0.000 0.235 8 P C 0.164 177.441 177.300 -0.038 0.000 1.670 8 P CA 0.514 63.593 63.100 -0.035 0.000 1.017 8 P CB -0.255 31.429 31.700 -0.026 0.000 1.945 9 G N -0.848 107.922 108.800 -0.051 0.000 3.732 9 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 9 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 9 G C 0.529 175.381 174.900 -0.080 0.000 0.903 9 G CA -0.188 44.879 45.100 -0.055 0.000 0.896 9 G HN 0.581 nan 8.290 nan 0.000 0.685 10 G N -0.262 108.484 108.800 -0.091 0.000 2.516 10 G HA2 0.588 4.547 3.960 -0.000 0.000 0.276 10 G HA3 0.588 4.547 3.960 -0.000 0.000 0.276 10 G C 0.293 175.085 174.900 -0.179 0.000 1.390 10 G CA -0.552 44.475 45.100 -0.122 0.000 1.050 10 G HN 0.450 nan 8.290 nan 0.000 0.519 11 L N -0.130 120.953 121.223 -0.234 0.000 2.387 11 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 11 L C 1.061 177.796 176.870 -0.225 0.000 1.059 11 L CA -0.817 53.829 54.840 -0.323 0.000 0.801 11 L CB 1.703 43.474 42.059 -0.481 0.000 1.223 11 L HN 0.678 nan 8.230 nan 0.000 0.456 12 S N -0.451 115.116 115.700 -0.221 0.000 2.634 12 S HA 0.198 4.668 4.470 -0.000 0.000 0.261 12 S C -0.193 174.300 174.600 -0.178 0.000 1.271 12 S CA -0.713 57.380 58.200 -0.179 0.000 0.985 12 S CB 1.290 64.379 63.200 -0.185 0.000 0.968 12 S HN 0.622 nan 8.310 nan 0.000 0.568 13 E N 0.098 120.210 120.200 -0.147 0.000 2.410 13 E HA 0.460 4.810 4.350 -0.000 0.000 0.255 13 E C -0.144 176.347 176.600 -0.181 0.000 1.194 13 E CA -0.154 56.167 56.400 -0.132 0.000 0.955 13 E CB 0.409 30.051 29.700 -0.098 0.000 0.988 13 E HN 0.874 nan 8.360 nan 0.000 0.461 14 A N 2.225 124.950 122.820 -0.159 0.000 2.310 14 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 14 A C -1.015 176.456 177.584 -0.188 0.000 1.147 14 A CA -0.617 51.299 52.037 -0.202 0.000 0.818 14 A CB 0.561 19.487 19.000 -0.124 0.000 1.096 14 A HN 0.501 nan 8.150 nan 0.000 0.495 15 K N 1.945 122.176 120.400 -0.282 0.000 2.395 15 K HA 0.687 5.007 4.320 -0.000 0.000 0.247 15 K C -3.120 173.510 176.600 0.051 0.000 0.973 15 K CA -2.124 54.087 56.287 -0.126 0.000 0.828 15 K CB 0.216 32.636 32.500 -0.134 0.000 1.272 15 K HN 0.264 nan 8.250 nan 0.000 0.439 16 P HA -0.002 nan 4.420 nan 0.000 0.267 16 P C -0.831 176.634 177.300 0.275 0.000 1.201 16 P CA -0.041 63.155 63.100 0.159 0.000 0.775 16 P CB 0.430 32.193 31.700 0.106 0.000 0.854 17 A N 1.813 124.756 122.820 0.205 0.000 2.407 17 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 17 A C 0.464 178.075 177.584 0.045 0.000 1.082 17 A CA 0.306 52.424 52.037 0.136 0.000 0.785 17 A CB -0.377 18.670 19.000 0.078 0.000 1.020 17 A HN 0.596 nan 8.150 nan 0.000 0.489 18 T N -0.469 114.039 114.554 -0.077 0.000 2.924 18 T HA 0.591 4.940 4.350 -0.000 0.000 0.291 18 T C -2.196 172.444 174.700 -0.101 0.000 1.045 18 T CA -1.850 60.213 62.100 -0.061 0.000 1.015 18 T CB 1.615 70.454 68.868 -0.047 0.000 1.103 18 T HN 0.224 nan 8.240 nan 0.000 0.496 19 P HA -0.202 nan 4.420 nan 0.000 0.219 19 P C 1.225 178.468 177.300 -0.095 0.000 1.151 19 P CA 1.312 64.373 63.100 -0.065 0.000 0.850 19 P CB 0.176 31.851 31.700 -0.042 0.000 0.784 20 E N -0.943 119.184 120.200 -0.122 0.000 2.158 20 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 20 E C 1.799 178.264 176.600 -0.226 0.000 0.982 20 E CA 0.663 56.973 56.400 -0.150 0.000 0.823 20 E CB -0.152 29.469 29.700 -0.132 0.000 0.766 20 E HN 0.050 nan 8.360 nan 0.000 0.468 21 I N 1.423 121.825 120.570 -0.279 0.000 2.179 21 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 21 I C 2.607 178.596 176.117 -0.214 0.000 1.088 21 I CA 1.275 62.375 61.300 -0.333 0.000 1.357 21 I CB -1.492 36.271 38.000 -0.395 0.000 1.051 21 I HN 0.227 nan 8.210 nan 0.000 0.409 22 Q N 1.196 120.907 119.800 -0.149 0.000 2.124 22 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 22 Q C 2.200 178.138 176.000 -0.103 0.000 0.977 22 Q CA 1.760 57.503 55.803 -0.100 0.000 0.850 22 Q CB -0.292 28.404 28.738 -0.070 0.000 0.901 22 Q HN 0.480 nan 8.270 nan 0.000 0.429 23 E N 0.024 120.154 120.200 -0.116 0.000 2.038 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 23 E C 1.965 178.490 176.600 -0.126 0.000 1.000 23 E CA 1.562 57.898 56.400 -0.107 0.000 0.803 23 E CB -0.273 29.362 29.700 -0.109 0.000 0.750 23 E HN 0.549 nan 8.360 nan 0.000 0.448 24 I N 0.698 121.158 120.570 -0.183 0.000 2.163 24 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 24 I C 2.642 178.670 176.117 -0.148 0.000 1.085 24 I CA 0.935 62.107 61.300 -0.213 0.000 1.347 24 I CB -0.289 37.486 38.000 -0.374 0.000 1.044 24 I HN 0.034 nan 8.210 nan 0.000 0.408 25 V N 0.813 120.649 119.914 -0.131 0.000 2.343 25 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 25 V C 2.040 178.088 176.094 -0.076 0.000 1.051 25 V CA 2.027 64.273 62.300 -0.091 0.000 1.036 25 V CB -0.644 31.134 31.823 -0.075 0.000 0.654 25 V HN 0.408 nan 8.190 nan 0.000 0.451 26 D N -0.287 120.070 120.400 -0.072 0.000 2.117 26 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 26 D C 2.203 178.474 176.300 -0.048 0.000 0.982 26 D CA 1.123 55.091 54.000 -0.053 0.000 0.828 26 D CB -0.166 40.605 40.800 -0.048 0.000 0.967 26 D HN 0.320 nan 8.370 nan 0.000 0.464 27 K N 0.074 120.439 120.400 -0.059 0.000 2.283 27 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 27 K C 1.796 178.371 176.600 -0.041 0.000 1.048 27 K CA 0.208 56.465 56.287 -0.049 0.000 0.948 27 K CB 0.182 32.644 32.500 -0.063 0.000 0.742 27 K HN -0.082 nan 8.250 nan 0.000 0.458 28 V N 0.395 120.279 119.914 -0.050 0.000 2.992 28 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 28 V C 2.008 178.080 176.094 -0.038 0.000 1.090 28 V CA 0.865 63.142 62.300 -0.039 0.000 1.101 28 V CB -0.065 31.730 31.823 -0.047 0.000 0.743 28 V HN 0.253 nan 8.190 nan 0.000 0.468 29 K N 0.514 120.886 120.400 -0.047 0.000 2.127 29 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 29 K C -0.305 176.294 176.600 -0.001 0.000 1.050 29 K CA 2.466 58.726 56.287 -0.045 0.000 0.929 29 K CB -1.263 31.222 32.500 -0.025 0.000 0.715 29 K HN 0.401 nan 8.250 nan 0.000 0.457 30 P HA -0.126 nan 4.420 nan 0.000 0.216 30 P C 1.063 178.373 177.300 0.017 0.000 1.150 30 P CA 1.309 64.420 63.100 0.019 0.000 0.837 30 P CB 0.001 31.706 31.700 0.009 0.000 0.786 31 Q N -1.122 118.681 119.800 0.006 0.000 2.167 31 Q HA -0.096 4.243 4.340 -0.000 0.000 0.202 31 Q C 2.147 178.140 176.000 -0.013 0.000 0.970 31 Q CA 0.835 56.645 55.803 0.011 0.000 0.855 31 Q CB -0.643 28.109 28.738 0.023 0.000 0.911 31 Q HN 0.292 nan 8.270 nan 0.000 0.438 32 L N 0.962 122.149 121.223 -0.061 0.000 1.989 32 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 32 L C 2.096 178.941 176.870 -0.043 0.000 1.071 32 L CA 1.658 56.390 54.840 -0.181 0.000 0.749 32 L CB -0.232 41.660 42.059 -0.278 0.000 0.890 32 L HN 0.317 nan 8.230 nan 0.000 0.431 33 E N -0.248 120.018 120.200 0.109 0.000 2.085 33 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 33 E C 1.876 178.493 176.600 0.027 0.000 0.994 33 E CA 1.600 58.063 56.400 0.105 0.000 0.801 33 E CB -0.134 29.623 29.700 0.095 0.000 0.743 33 E HN 0.600 nan 8.360 nan 0.000 0.453 34 E N 0.660 120.874 120.200 0.023 0.000 2.265 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 34 E C 1.744 178.362 176.600 0.030 0.000 0.996 34 E CA 0.893 57.306 56.400 0.021 0.000 0.832 34 E CB 0.055 29.769 29.700 0.024 0.000 0.756 34 E HN 0.178 nan 8.360 nan 0.000 0.491 35 K N -0.297 120.122 120.400 0.031 0.000 2.202 35 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 35 K C 2.122 178.764 176.600 0.070 0.000 1.051 35 K CA 1.404 57.733 56.287 0.070 0.000 0.977 35 K CB 0.309 32.886 32.500 0.130 0.000 0.792 35 K HN 0.096 nan 8.250 nan 0.000 0.469 36 T N -2.075 112.487 114.554 0.013 0.000 3.086 36 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 36 T C 0.479 175.178 174.700 -0.002 0.000 1.074 36 T CA -0.028 62.089 62.100 0.029 0.000 0.988 36 T CB -0.279 68.600 68.868 0.018 0.000 0.988 36 T HN 0.178 nan 8.240 nan 0.000 0.530 37 N N 1.224 119.917 118.700 -0.011 0.000 2.686 37 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 37 N C -0.403 175.051 175.510 -0.094 0.000 1.082 37 N CA 0.971 53.999 53.050 -0.036 0.000 0.725 37 N CB -0.811 37.664 38.487 -0.019 0.000 1.009 37 N HN 0.754 nan 8.380 nan 0.000 0.545 38 E N -1.354 118.744 120.200 -0.171 0.000 2.284 38 E HA 0.526 4.876 4.350 -0.000 0.000 0.255 38 E C -0.480 175.836 176.600 -0.474 0.000 1.052 38 E CA -0.637 55.544 56.400 -0.364 0.000 0.904 38 E CB 1.186 30.531 29.700 -0.592 0.000 1.217 38 E HN 0.081 nan 8.360 nan 0.000 0.438 39 T N 1.250 115.462 114.554 -0.570 0.000 2.965 39 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 39 T C -1.253 173.180 174.700 -0.446 0.000 0.991 39 T CA -0.612 61.249 62.100 -0.398 0.000 1.001 39 T CB 0.075 68.836 68.868 -0.178 0.000 0.984 39 T HN 0.258 nan 8.240 nan 0.000 0.446 44 K N 0.848 121.260 120.400 0.020 0.000 2.316 44 K HA 0.610 4.930 4.320 -0.000 0.000 0.289 44 K C -0.691 175.903 176.600 -0.010 0.000 1.070 44 K CA -0.442 55.847 56.287 0.003 0.000 0.928 44 K CB 1.788 34.284 32.500 -0.007 0.000 1.039 44 K HN 0.255 nan 8.250 nan 0.000 0.480 45 L N 3.754 124.965 121.223 -0.021 0.000 2.288 45 L HA 0.154 4.494 4.340 -0.000 0.000 0.283 45 L C -0.026 176.820 176.870 -0.041 0.000 1.072 45 L CA -0.308 54.501 54.840 -0.050 0.000 0.862 45 L CB 0.754 42.758 42.059 -0.092 0.000 1.245 45 L HN 0.798 nan 8.230 nan 0.000 0.432 46 E N 3.564 123.743 120.200 -0.036 0.000 2.194 46 E HA 0.371 4.720 4.350 -0.000 0.000 0.284 46 E C -0.282 176.325 176.600 0.011 0.000 1.035 46 E CA -0.624 55.766 56.400 -0.016 0.000 0.836 46 E CB 1.195 30.887 29.700 -0.015 0.000 1.070 46 E HN 0.626 nan 8.360 nan 0.000 0.401 47 A N 3.615 126.443 122.820 0.012 0.000 2.462 47 A HA 0.220 4.540 4.320 -0.000 0.000 0.243 47 A C 0.554 178.184 177.584 0.077 0.000 1.076 47 A CA -0.348 51.713 52.037 0.040 0.000 0.773 47 A CB 0.864 19.863 19.000 -0.001 0.000 1.010 47 A HN 0.593 nan 8.150 nan 0.000 0.493 48 V N 1.318 121.311 119.914 0.130 0.000 3.350 48 V HA 0.227 4.347 4.120 -0.000 0.000 0.246 48 V C 0.614 176.806 176.094 0.162 0.000 1.363 48 V CA 0.688 63.082 62.300 0.157 0.000 1.162 48 V CB -0.192 31.773 31.823 0.237 0.000 0.947 48 V HN 0.868 nan 8.190 nan 0.000 0.454 49 Q N -0.665 119.247 119.800 0.186 0.000 2.575 49 Q HA 0.536 4.876 4.340 -0.000 0.000 0.290 49 Q C -2.134 174.046 176.000 0.300 0.000 0.963 49 Q CA -0.631 55.294 55.803 0.204 0.000 0.783 49 Q CB 3.486 32.289 28.738 0.110 0.000 1.467 49 Q HN 0.386 nan 8.270 nan 0.000 0.402 50 Y N -1.676 118.654 120.300 0.049 0.000 2.677 50 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 50 Y C -2.007 173.930 175.900 0.060 0.000 1.196 50 Y CA -0.992 57.155 58.100 0.078 0.000 1.059 50 Y CB 1.255 39.793 38.460 0.131 0.000 1.315 50 Y HN 0.471 nan 8.280 nan 0.000 0.455 51 K N 0.978 121.360 120.400 -0.031 0.000 2.477 51 K HA 0.802 5.122 4.320 -0.000 0.000 0.255 51 K C -1.382 175.186 176.600 -0.054 0.000 0.952 51 K CA -0.987 55.171 56.287 -0.216 0.000 0.826 51 K CB 2.741 35.125 32.500 -0.194 0.000 1.331 51 K HN 0.868 nan 8.250 nan 0.000 0.437 52 T N 0.157 114.606 114.554 -0.174 0.000 2.930 52 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 52 T C -1.239 173.330 174.700 -0.218 0.000 1.052 52 T CA -0.967 61.032 62.100 -0.169 0.000 1.017 52 T CB 1.846 70.615 68.868 -0.164 0.000 1.137 52 T HN 0.525 nan 8.240 nan 0.000 0.511 53 Q N 1.135 120.821 119.800 -0.190 0.000 2.313 53 Q HA 0.461 4.801 4.340 -0.000 0.000 0.255 53 Q C -1.842 174.103 176.000 -0.091 0.000 0.944 53 Q CA -0.624 55.086 55.803 -0.155 0.000 0.881 53 Q CB 1.763 30.388 28.738 -0.189 0.000 1.375 53 Q HN 0.597 nan 8.270 nan 0.000 0.422 54 V N 4.226 124.096 119.914 -0.075 0.000 2.555 54 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 54 V C 0.707 176.800 176.094 -0.002 0.000 1.044 54 V CA 0.021 62.298 62.300 -0.039 0.000 1.026 54 V CB 0.347 32.148 31.823 -0.036 0.000 0.981 54 V HN 0.634 nan 8.190 nan 0.000 0.480 55 V N 1.734 121.672 119.914 0.040 0.000 3.247 55 V HA 0.872 4.991 4.120 -0.000 0.000 0.310 55 V C 0.619 176.769 176.094 0.093 0.000 1.409 55 V CA -0.457 61.885 62.300 0.069 0.000 1.013 55 V CB 1.343 33.234 31.823 0.113 0.000 1.118 55 V HN 0.860 nan 8.190 nan 0.000 0.480 56 A N 0.035 122.930 122.820 0.124 0.000 2.958 56 A HA 0.785 5.105 4.320 -0.000 0.000 0.247 56 A C 0.826 178.547 177.584 0.229 0.000 1.679 56 A CA 0.869 52.985 52.037 0.132 0.000 1.345 56 A CB -1.731 17.333 19.000 0.106 0.000 1.013 56 A HN 2.397 nan 8.150 nan 0.000 0.641 57 G N -1.109 107.795 108.800 0.175 0.000 2.491 57 G HA2 0.407 4.367 3.960 -0.000 0.000 0.183 57 G HA3 0.407 4.367 3.960 -0.000 0.000 0.183 57 G C -0.775 174.144 174.900 0.031 0.000 1.221 57 G CA 0.123 45.272 45.100 0.081 0.000 0.996 57 G HN 0.666 nan 8.290 nan 0.000 0.474 58 T N 1.393 115.914 114.554 -0.055 0.000 2.971 58 T HA 0.624 4.973 4.350 -0.000 0.000 0.304 58 T C -1.245 173.430 174.700 -0.042 0.000 1.038 58 T CA -0.805 61.233 62.100 -0.104 0.000 1.007 58 T CB 1.712 70.430 68.868 -0.250 0.000 1.055 58 T HN 0.497 nan 8.240 nan 0.000 0.451 59 N N 1.620 120.332 118.700 0.020 0.000 2.421 59 N HA 0.434 5.174 4.740 -0.000 0.000 0.285 59 N C -1.369 174.220 175.510 0.131 0.000 1.027 59 N CA -0.439 52.725 53.050 0.189 0.000 0.918 59 N CB 1.065 39.763 38.487 0.351 0.000 1.152 59 N HN 0.546 nan 8.380 nan 0.000 0.485 60 Y N 1.288 121.693 120.300 0.175 0.000 2.341 60 Y HA 0.320 4.870 4.550 -0.000 0.000 0.337 60 Y C -0.491 175.457 175.900 0.081 0.000 1.014 60 Y CA -0.590 57.634 58.100 0.206 0.000 1.111 60 Y CB 1.062 39.579 38.460 0.095 0.000 1.194 60 Y HN 0.391 nan 8.280 nan 0.000 0.462 61 Y N 4.218 124.608 120.300 0.150 0.000 2.686 61 Y HA 0.462 5.012 4.550 -0.001 0.000 0.331 61 Y C -0.457 175.508 175.900 0.108 0.000 0.996 61 Y CA -1.288 56.834 58.100 0.036 0.000 1.293 61 Y CB 0.248 38.653 38.460 -0.091 0.000 1.092 61 Y HN 0.368 nan 8.280 nan 0.000 0.524 62 I N 2.249 122.938 120.570 0.197 0.000 2.437 62 I HA 0.389 4.558 4.170 -0.000 0.000 0.298 62 I C 0.086 176.276 176.117 0.122 0.000 0.984 62 I CA -1.134 60.274 61.300 0.180 0.000 1.214 62 I CB 1.896 39.977 38.000 0.136 0.000 1.365 62 I HN 0.279 nan 8.210 nan 0.000 0.469 63 K N 5.903 126.379 120.400 0.125 0.000 2.296 63 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 63 K C -1.418 175.342 176.600 0.266 0.000 1.088 63 K CA -0.344 56.083 56.287 0.233 0.000 0.980 63 K CB 0.974 33.589 32.500 0.191 0.000 1.430 63 K HN 0.486 nan 8.250 nan 0.000 0.441 64 V N 4.829 124.881 119.914 0.230 0.000 2.407 64 V HA 0.228 4.347 4.120 -0.000 0.000 0.278 64 V C 0.193 176.331 176.094 0.074 0.000 1.037 64 V CA -0.690 61.683 62.300 0.120 0.000 0.900 64 V CB 1.183 33.025 31.823 0.033 0.000 0.983 64 V HN 0.651 nan 8.190 nan 0.000 0.459 65 R N 4.775 125.268 120.500 -0.012 0.000 2.272 65 R HA 0.428 4.768 4.340 -0.000 0.000 0.334 65 R C 0.631 176.840 176.300 -0.151 0.000 1.117 65 R CA 0.306 56.262 56.100 -0.240 0.000 0.966 65 R CB 0.506 30.623 30.300 -0.304 0.000 1.049 65 R HN 0.819 nan 8.270 nan 0.000 0.477 66 A N 3.141 125.880 122.820 -0.133 0.000 2.390 66 A HA 0.266 4.586 4.320 -0.000 0.000 0.232 66 A C 0.841 178.411 177.584 -0.022 0.000 1.233 66 A CA 0.384 52.375 52.037 -0.077 0.000 0.907 66 A CB 0.713 19.633 19.000 -0.134 0.000 0.967 66 A HN 0.818 nan 8.150 nan 0.000 0.512 67 G N -1.183 107.572 108.800 -0.075 0.000 2.542 67 G HA2 0.461 4.421 3.960 -0.000 0.000 0.208 67 G HA3 0.461 4.421 3.960 -0.000 0.000 0.208 67 G C -0.709 174.146 174.900 -0.075 0.000 1.976 67 G CA 0.552 45.626 45.100 -0.043 0.000 0.722 67 G HN 0.231 nan 8.290 nan 0.000 0.798 93 K N 1.463 121.786 120.400 -0.129 0.000 2.535 93 K HA 0.316 4.636 4.320 -0.000 0.000 0.251 93 K C -1.673 174.818 176.600 -0.180 0.000 0.942 93 K CA -0.356 55.918 56.287 -0.022 0.000 0.798 93 K CB 1.247 33.742 32.500 -0.009 0.000 1.267 93 K HN 0.076 nan 8.250 nan 0.000 0.434 94 Y N 2.762 123.065 120.300 0.005 0.000 2.429 94 Y HA 0.496 5.046 4.550 -0.000 0.000 0.342 94 Y C 0.355 176.241 175.900 -0.023 0.000 1.004 94 Y CA -1.022 57.086 58.100 0.012 0.000 1.075 94 Y CB 2.387 40.868 38.460 0.036 0.000 1.214 94 Y HN 0.275 nan 8.280 nan 0.000 0.455 95 M N 2.193 121.890 119.600 0.162 0.000 2.664 95 M HA 0.408 4.888 4.480 -0.000 0.000 0.314 95 M C -1.328 175.155 176.300 0.304 0.000 1.200 95 M CA -0.551 54.818 55.300 0.115 0.000 0.916 95 M CB 2.160 34.777 32.600 0.029 0.000 1.717 95 M HN 0.734 nan 8.290 nan 0.000 0.470 96 H N 2.107 121.260 119.070 0.138 0.000 2.762 96 H HA 0.387 4.942 4.556 -0.001 0.000 0.310 96 H C -1.252 174.228 175.328 0.254 0.000 1.004 96 H CA -0.965 55.203 56.048 0.200 0.000 1.267 96 H CB 1.231 31.127 29.762 0.224 0.000 1.437 96 H HN 0.213 nan 8.280 nan 0.000 0.498 97 L N 2.783 124.194 121.223 0.313 0.000 2.375 97 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 97 L C 0.151 177.128 176.870 0.178 0.000 1.058 97 L CA -0.390 54.600 54.840 0.250 0.000 0.803 97 L CB 1.068 43.200 42.059 0.122 0.000 1.212 97 L HN 0.535 nan 8.230 nan 0.000 0.451 98 K N 1.062 121.532 120.400 0.116 0.000 2.613 98 K HA 0.662 4.982 4.320 -0.000 0.000 0.248 98 K C -1.862 174.719 176.600 -0.030 0.000 0.959 98 K CA -0.356 55.820 56.287 -0.185 0.000 0.855 98 K CB 1.507 33.745 32.500 -0.436 0.000 1.143 98 K HN 0.364 nan 8.250 nan 0.000 0.437 99 V N 4.274 124.203 119.914 0.024 0.000 2.715 99 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 99 V C -0.839 175.402 176.094 0.246 0.000 1.054 99 V CA -0.997 61.375 62.300 0.121 0.000 0.928 99 V CB 1.571 33.431 31.823 0.060 0.000 1.007 99 V HN 0.712 nan 8.190 nan 0.000 0.437 100 F N 3.884 123.890 119.950 0.092 0.000 2.427 100 F HA 0.648 5.176 4.527 0.001 0.000 0.348 100 F C -0.125 175.752 175.800 0.129 0.000 1.125 100 F CA -0.384 57.685 58.000 0.115 0.000 0.989 100 F CB 0.967 40.003 39.000 0.060 0.000 1.165 100 F HN 0.523 nan 8.300 nan 0.000 0.442 101 K N 5.859 125.975 120.400 -0.473 0.000 2.210 101 K HA 0.600 4.920 4.320 -0.000 0.000 0.236 101 K C -1.226 174.829 176.600 -0.908 0.000 1.016 101 K CA -0.737 55.275 56.287 -0.459 0.000 0.913 101 K CB 1.195 33.719 32.500 0.041 0.000 1.141 101 K HN 0.817 nan 8.250 nan 0.000 0.462 102 L N 2.132 123.326 121.223 -0.048 0.000 2.343 102 L HA 0.295 4.634 4.340 -0.000 0.000 0.275 102 L C -1.688 175.174 176.870 -0.013 0.000 1.056 102 L CA -2.033 52.799 54.840 -0.013 0.000 0.804 102 L CB 1.360 43.436 42.059 0.028 0.000 1.203 102 L HN 0.621 nan 8.230 nan 0.000 0.440 103 P HA -0.061 nan 4.420 nan 0.000 0.234 103 P C 0.577 177.878 177.300 0.001 0.000 1.162 103 P CA 0.509 63.605 63.100 -0.008 0.000 0.759 103 P CB 0.185 31.882 31.700 -0.005 0.000 0.813 104 G N -0.740 108.065 108.800 0.008 0.000 4.757 104 G HA2 0.270 4.230 3.960 -0.000 0.000 0.303 104 G HA3 0.270 4.230 3.960 -0.000 0.000 0.303 104 G C -0.277 174.635 174.900 0.020 0.000 1.318 104 G CA -0.291 44.817 45.100 0.013 0.000 1.020 104 G HN 0.241 nan 8.290 nan 0.000 0.589 105 N N -0.195 118.521 118.700 0.026 0.000 3.439 105 N HA 0.574 5.314 4.740 -0.000 0.000 0.313 105 N C -0.623 174.904 175.510 0.029 0.000 1.598 105 N CA -0.988 52.075 53.050 0.022 0.000 0.830 105 N CB 1.154 39.655 38.487 0.024 0.000 1.849 105 N HN 0.217 nan 8.380 nan 0.000 0.598 106 E N -0.563 119.653 120.200 0.027 0.000 9.117 106 E HA -0.197 4.153 4.350 -0.000 0.000 0.474 106 E C -1.852 174.757 176.600 0.014 0.000 1.367 106 E CA 0.873 57.294 56.400 0.036 0.000 2.381 106 E CB -0.134 29.610 29.700 0.073 0.000 1.023 106 E HN 0.717 nan 8.360 nan 0.000 0.272 107 D N 0.252 120.664 120.400 0.020 0.000 2.616 107 D HA 0.548 5.187 4.640 -0.000 0.000 0.260 107 D C -0.589 175.710 176.300 -0.002 0.000 1.158 107 D CA -0.752 53.245 54.000 -0.005 0.000 1.085 107 D CB 0.270 41.067 40.800 -0.005 0.000 1.222 107 D HN 0.276 nan 8.370 nan 0.000 0.626 108 L N 0.394 121.602 121.223 -0.025 0.000 2.433 108 L HA 0.308 4.647 4.340 -0.000 0.000 0.275 108 L C -0.354 176.545 176.870 0.048 0.000 1.128 108 L CA -0.117 54.713 54.840 -0.016 0.000 0.875 108 L CB 0.577 42.595 42.059 -0.068 0.000 1.171 108 L HN 0.250 nan 8.230 nan 0.000 0.463 109 V N 4.928 124.920 119.914 0.130 0.000 2.398 109 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 109 V C -0.035 176.144 176.094 0.141 0.000 1.026 109 V CA -0.798 61.589 62.300 0.144 0.000 0.868 109 V CB 1.822 33.761 31.823 0.194 0.000 0.982 109 V HN 0.485 nan 8.190 nan 0.000 0.443 110 L N 6.257 127.542 121.223 0.103 0.000 2.485 110 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 110 L C 1.588 178.539 176.870 0.135 0.000 1.124 110 L CA 0.888 55.795 54.840 0.113 0.000 0.888 110 L CB 0.914 43.033 42.059 0.100 0.000 1.217 110 L HN 0.885 nan 8.230 nan 0.000 0.464 111 T N 0.767 115.397 114.554 0.126 0.000 3.088 111 T HA 0.487 4.837 4.350 -0.000 0.000 0.259 111 T C 0.746 175.522 174.700 0.125 0.000 1.122 111 T CA 0.291 62.451 62.100 0.100 0.000 1.095 111 T CB -0.063 68.840 68.868 0.057 0.000 0.930 111 T HN 0.769 nan 8.240 nan 0.000 0.508 112 G N 0.330 109.248 108.800 0.196 0.000 2.368 112 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 112 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 112 G C -2.126 172.977 174.900 0.338 0.000 1.467 112 G CA -0.922 44.306 45.100 0.214 0.000 0.804 112 G HN 0.580 nan 8.290 nan 0.000 0.535 113 Y N -1.826 118.532 120.300 0.096 0.000 2.558 113 Y HA 0.815 5.365 4.550 0.001 0.000 0.333 113 Y C -0.567 175.259 175.900 -0.124 0.000 1.125 113 Y CA -1.226 56.895 58.100 0.035 0.000 1.039 113 Y CB 1.064 39.541 38.460 0.028 0.000 1.331 113 Y HN 0.659 nan 8.280 nan 0.000 0.456 114 Q N 0.487 120.287 119.800 0.000 0.000 2.486 114 Q HA 0.330 4.670 4.340 -0.000 0.000 0.274 114 Q C -1.410 174.601 176.000 0.019 0.000 1.076 114 Q CA -1.442 54.286 55.803 -0.125 0.000 0.872 114 Q CB 1.614 30.191 28.738 -0.269 0.000 1.383 114 Q HN 0.847 nan 8.270 nan 0.000 0.478 115 D N 1.875 122.284 120.400 0.014 0.000 4.554 115 D HA -0.174 4.466 4.640 -0.000 0.000 0.185 115 D C -1.018 175.255 176.300 -0.044 0.000 1.202 115 D CA 1.235 55.237 54.000 0.002 0.000 0.870 115 D CB -0.053 40.749 40.800 0.005 0.000 1.028 115 D HN -0.007 nan 8.370 nan 0.000 0.550 116 K N 1.792 122.165 120.400 -0.044 0.000 2.397 116 K HA 0.366 4.686 4.320 -0.000 0.000 0.253 116 K C -0.112 176.478 176.600 -0.017 0.000 0.932 116 K CA -0.963 55.237 56.287 -0.146 0.000 0.795 116 K CB 1.579 33.786 32.500 -0.488 0.000 1.159 116 K HN 0.164 nan 8.250 nan 0.000 0.424 117 N N 1.228 119.885 118.700 -0.073 0.000 2.415 117 N HA 0.012 4.752 4.740 -0.000 0.000 0.248 117 N C 1.161 176.446 175.510 -0.374 0.000 1.271 117 N CA 0.001 52.992 53.050 -0.098 0.000 0.913 117 N CB 0.864 39.306 38.487 -0.075 0.000 1.129 117 N HN 0.430 nan 8.380 nan 0.000 0.444 118 K N 0.862 120.845 120.400 -0.695 0.000 2.097 118 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 118 K C 0.652 176.972 176.600 -0.466 0.000 1.050 118 K CA 1.602 57.149 56.287 -1.234 0.000 0.938 118 K CB 0.010 31.973 32.500 -0.896 0.000 0.718 118 K HN 0.614 nan 8.250 nan 0.000 0.442 119 D N 0.719 120.974 120.400 -0.241 0.000 2.234 119 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 119 D C -0.307 175.963 176.300 -0.049 0.000 0.962 119 D CA 0.237 54.172 54.000 -0.108 0.000 0.855 119 D CB 0.018 40.778 40.800 -0.067 0.000 0.951 119 D HN 0.157 nan 8.370 nan 0.000 0.500 120 D N 1.164 121.540 120.400 -0.041 0.000 2.772 120 D HA -0.094 4.546 4.640 -0.000 0.000 0.227 120 D C -0.232 176.153 176.300 0.141 0.000 1.114 120 D CA 0.544 54.573 54.000 0.048 0.000 0.832 120 D CB 0.433 41.250 40.800 0.027 0.000 1.154 120 D HN 0.219 nan 8.370 nan 0.000 0.514 121 E N 2.772 123.038 120.200 0.110 0.000 2.414 121 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 121 E C -0.713 175.982 176.600 0.158 0.000 1.000 121 E CA -0.295 56.162 56.400 0.095 0.000 0.914 121 E CB 0.493 30.228 29.700 0.058 0.000 0.948 121 E HN 0.423 nan 8.360 nan 0.000 0.444 122 L N 4.528 125.787 121.223 0.059 0.000 2.331 122 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 122 L C 0.352 177.290 176.870 0.114 0.000 1.106 122 L CA 0.128 54.977 54.840 0.015 0.000 0.824 122 L CB 0.920 42.918 42.059 -0.101 0.000 1.142 122 L HN 0.816 nan 8.230 nan 0.000 0.443 123 T N 0.282 114.997 114.554 0.269 0.000 2.888 123 T HA 0.677 5.026 4.350 -0.000 0.000 0.288 123 T C 0.139 175.055 174.700 0.361 0.000 1.063 123 T CA -0.497 61.746 62.100 0.240 0.000 1.010 123 T CB 1.582 70.600 68.868 0.251 0.000 1.214 123 T HN 0.572 nan 8.240 nan 0.000 0.533 124 G N -0.036 108.879 108.800 0.191 0.000 2.599 124 G HA2 0.646 4.606 3.960 -0.000 0.000 0.264 124 G HA3 0.646 4.606 3.960 -0.000 0.000 0.264 124 G C -0.767 174.381 174.900 0.414 0.000 1.200 124 G CA -0.608 44.628 45.100 0.227 0.000 0.896 124 G HN 1.268 nan 8.290 nan 0.000 0.536 125 F N 0.000 120.130 119.950 0.300 0.000 2.286 125 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 125 F CA 0.000 58.077 58.000 0.128 0.000 1.383 125 F CB 0.000 39.046 39.000 0.077 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574