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 2hzt_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLVEATLEVI GGKWKXVILX HLTHGKKRTS ELKRLXPNIT QKXLTQQLRE DATA SEQUENCE LEADGVINRI VYNQVPPKVE YELSEYGRSL EGILDXLXAW GANHINR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 L N 1.639 122.857 121.223 -0.009 0.000 2.012 3 L HA 0.056 4.392 4.340 -0.007 0.000 0.210 3 L C 2.336 179.199 176.870 -0.012 0.000 1.073 3 L CA 2.148 56.983 54.840 -0.007 0.000 0.748 3 L CB -0.983 41.072 42.059 -0.007 0.000 0.891 3 L HN 0.730 nan 8.230 nan 0.000 0.431 4 V N -0.219 119.684 119.914 -0.018 0.000 2.287 4 V HA -0.320 3.796 4.120 -0.007 0.000 0.248 4 V C 2.534 178.613 176.094 -0.025 0.000 1.053 4 V CA 2.161 64.446 62.300 -0.026 0.000 1.027 4 V CB -0.675 31.129 31.823 -0.032 0.000 0.646 4 V HN 0.506 nan 8.190 nan 0.000 0.447 5 E N 0.068 120.255 120.200 -0.021 0.000 2.077 5 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 5 E C 2.313 178.905 176.600 -0.013 0.000 0.989 5 E CA 1.321 57.710 56.400 -0.019 0.000 0.800 5 E CB -0.374 29.317 29.700 -0.016 0.000 0.746 5 E HN 0.606 nan 8.360 nan 0.000 0.452 6 A N 0.654 123.469 122.820 -0.009 0.000 1.902 6 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 6 A C 2.366 179.950 177.584 0.000 0.000 1.181 6 A CA 1.940 53.976 52.037 -0.002 0.000 0.623 6 A CB -0.867 18.133 19.000 0.001 0.000 0.818 6 A HN 0.199 nan 8.150 nan 0.000 0.443 7 T N 0.556 115.108 114.554 -0.004 0.000 2.821 7 T HA -0.037 4.309 4.350 -0.007 0.000 0.267 7 T C 1.740 176.434 174.700 -0.011 0.000 1.046 7 T CA 1.285 63.383 62.100 -0.003 0.000 1.139 7 T CB -0.360 68.502 68.868 -0.010 0.000 0.871 7 T HN 0.360 nan 8.240 nan 0.000 0.454 8 L N 0.897 122.108 121.223 -0.020 0.000 2.191 8 L HA -0.064 4.271 4.340 -0.007 0.000 0.212 8 L C 2.750 179.611 176.870 -0.015 0.000 1.103 8 L CA 0.975 55.798 54.840 -0.028 0.000 0.769 8 L CB -0.511 41.525 42.059 -0.037 0.000 0.908 8 L HN 0.193 nan 8.230 nan 0.000 0.438 9 E N -0.191 120.006 120.200 -0.005 0.000 2.204 9 E HA -0.134 4.211 4.350 -0.007 0.000 0.195 9 E C 2.207 178.815 176.600 0.013 0.000 0.990 9 E CA 1.030 57.433 56.400 0.005 0.000 0.821 9 E CB 0.082 29.787 29.700 0.007 0.000 0.750 9 E HN 0.386 nan 8.360 nan 0.000 0.477 10 V N 0.954 120.876 119.914 0.014 0.000 2.575 10 V HA -0.043 4.073 4.120 -0.007 0.000 0.242 10 V C 2.116 178.219 176.094 0.015 0.000 1.045 10 V CA 1.284 63.599 62.300 0.025 0.000 1.065 10 V CB -0.125 31.721 31.823 0.039 0.000 0.717 10 V HN 0.275 nan 8.190 nan 0.000 0.467 11 I N -1.974 118.594 120.570 -0.002 0.000 4.102 11 I HA 0.581 4.746 4.170 -0.007 0.000 0.325 11 I C 0.825 176.924 176.117 -0.030 0.000 1.471 11 I CA -0.139 61.151 61.300 -0.016 0.000 1.133 11 I CB -0.015 37.966 38.000 -0.031 0.000 1.184 11 I HN 0.093 nan 8.210 nan 0.000 0.451 12 G N 0.897 109.680 108.800 -0.030 0.000 2.543 12 G HA2 0.630 4.586 3.960 -0.007 0.000 0.290 12 G HA3 0.630 4.586 3.960 -0.007 0.000 0.290 12 G C 0.146 175.014 174.900 -0.054 0.000 1.310 12 G CA 0.119 45.188 45.100 -0.052 0.000 1.025 12 G HN 0.791 nan 8.290 nan 0.000 0.502 13 G N -1.070 107.674 108.800 -0.093 0.000 2.655 13 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.680 13 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.680 13 G C 0.448 175.204 174.900 -0.240 0.000 1.302 13 G CA 0.294 45.311 45.100 -0.138 0.000 0.872 13 G HN 1.234 nan 8.290 nan 0.000 0.540 14 K N -1.440 118.671 120.400 -0.481 0.000 2.387 14 K HA 0.331 4.646 4.320 -0.007 0.000 0.198 14 K C 1.260 177.490 176.600 -0.616 0.000 1.022 14 K CA 0.405 56.305 56.287 -0.644 0.000 1.128 14 K CB 0.266 32.220 32.500 -0.910 0.000 0.853 14 K HN 0.592 nan 8.250 nan 0.000 0.523 15 W N 1.847 123.135 121.300 -0.020 0.000 3.033 15 W HA 0.268 4.924 4.660 -0.008 0.000 0.250 15 W C 0.472 176.979 176.519 -0.020 0.000 1.105 15 W CA -0.907 56.429 57.345 -0.014 0.000 1.655 15 W CB 0.310 29.760 29.460 -0.016 0.000 1.001 15 W HN -0.247 nan 8.180 nan 0.000 0.653 19 I N 1.218 121.865 120.570 0.128 0.000 2.127 19 I HA -0.154 4.011 4.170 -0.007 0.000 0.241 19 I C 1.364 177.527 176.117 0.077 0.000 1.075 19 I CA 1.574 62.955 61.300 0.134 0.000 1.334 19 I CB -0.080 37.961 38.000 0.069 0.000 1.040 19 I HN 0.212 nan 8.210 nan 0.000 0.405 23 L N 2.026 123.315 121.223 0.110 0.000 2.376 23 L HA -0.044 4.291 4.340 -0.007 0.000 0.219 23 L C 2.431 179.333 176.870 0.053 0.000 1.133 23 L CA 1.773 56.668 54.840 0.091 0.000 0.816 23 L CB -0.392 41.721 42.059 0.089 0.000 0.933 23 L HN 0.323 nan 8.230 nan 0.000 0.449 24 T N -4.416 110.120 114.554 -0.030 0.000 2.962 24 T HA -0.203 4.142 4.350 -0.007 0.000 0.270 24 T C 1.240 175.988 174.700 0.081 0.000 1.088 24 T CA 1.045 63.121 62.100 -0.040 0.000 1.127 24 T CB -0.469 68.303 68.868 -0.161 0.000 0.883 24 T HN 0.486 nan 8.240 nan 0.000 0.493 25 H N 0.787 119.889 119.070 0.053 0.000 2.487 25 H HA 0.535 5.086 4.556 -0.007 0.000 0.290 25 H C 0.892 176.254 175.328 0.057 0.000 1.081 25 H CA -0.464 55.615 56.048 0.052 0.000 1.116 25 H CB 0.212 30.009 29.762 0.057 0.000 1.560 25 H HN 0.650 nan 8.280 nan 0.000 0.548 26 G N 0.976 109.876 108.800 0.167 0.000 2.402 26 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.666 26 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.666 26 G C -1.209 173.757 174.900 0.111 0.000 1.402 26 G CA -1.276 43.897 45.100 0.121 0.000 0.920 26 G HN 0.114 nan 8.290 nan 0.000 0.651 27 K N 0.751 121.209 120.400 0.097 0.000 2.414 27 K HA 0.444 4.760 4.320 -0.007 0.000 0.272 27 K C 0.276 176.935 176.600 0.097 0.000 0.993 27 K CA 0.302 56.651 56.287 0.103 0.000 0.964 27 K CB 0.589 33.146 32.500 0.095 0.000 0.925 27 K HN 0.496 nan 8.250 nan 0.000 0.487 28 K N 1.876 122.349 120.400 0.122 0.000 2.508 28 K HA 0.320 4.636 4.320 -0.007 0.000 0.260 28 K C -0.778 175.913 176.600 0.151 0.000 0.949 28 K CA -0.943 55.407 56.287 0.104 0.000 0.834 28 K CB 2.241 34.793 32.500 0.086 0.000 1.365 28 K HN 0.425 nan 8.250 nan 0.000 0.437 29 R N 0.065 120.622 120.500 0.094 0.000 2.583 29 R HA 0.220 4.555 4.340 -0.007 0.000 0.268 29 R C 0.822 177.215 176.300 0.155 0.000 1.101 29 R CA -0.535 55.634 56.100 0.116 0.000 1.180 29 R CB 0.288 30.605 30.300 0.029 0.000 1.128 29 R HN 0.563 nan 8.270 nan 0.000 0.568 30 T N 0.444 115.118 114.554 0.199 0.000 2.788 30 T HA -0.183 4.162 4.350 -0.007 0.000 0.268 30 T C 1.977 176.688 174.700 0.017 0.000 1.044 30 T CA 1.982 64.144 62.100 0.104 0.000 1.139 30 T CB -0.219 68.718 68.868 0.114 0.000 0.867 30 T HN 0.761 nan 8.240 nan 0.000 0.454 31 S N 1.803 117.513 115.700 0.017 0.000 2.382 31 S HA -0.133 4.332 4.470 -0.007 0.000 0.228 31 S C 1.859 176.440 174.600 -0.030 0.000 1.027 31 S CA 1.043 59.235 58.200 -0.014 0.000 0.991 31 S CB -0.398 62.795 63.200 -0.012 0.000 0.823 31 S HN 0.595 nan 8.310 nan 0.000 0.469 32 E N 1.245 121.431 120.200 -0.023 0.000 2.072 32 E HA 0.038 4.384 4.350 -0.007 0.000 0.190 32 E C 2.119 178.663 176.600 -0.093 0.000 0.982 32 E CA 1.105 57.477 56.400 -0.046 0.000 0.803 32 E CB -0.334 29.350 29.700 -0.026 0.000 0.755 32 E HN 0.493 nan 8.360 nan 0.000 0.453 33 L N 0.920 122.094 121.223 -0.083 0.000 2.046 33 L HA -0.189 4.146 4.340 -0.007 0.000 0.208 33 L C 2.539 179.327 176.870 -0.136 0.000 1.077 33 L CA 1.017 55.775 54.840 -0.135 0.000 0.747 33 L CB -0.299 41.706 42.059 -0.091 0.000 0.896 33 L HN 0.032 nan 8.230 nan 0.000 0.432 34 K N 0.716 121.055 120.400 -0.102 0.000 2.057 34 K HA -0.217 4.099 4.320 -0.007 0.000 0.207 34 K C 2.220 178.767 176.600 -0.088 0.000 1.049 34 K CA 1.442 57.669 56.287 -0.101 0.000 0.931 34 K CB -0.212 32.239 32.500 -0.080 0.000 0.714 34 K HN 0.024 nan 8.250 nan 0.000 0.440 35 R N 0.067 120.521 120.500 -0.078 0.000 2.083 35 R HA -0.070 4.266 4.340 -0.007 0.000 0.237 35 R C 0.527 176.785 176.300 -0.070 0.000 1.137 35 R CA 1.140 57.203 56.100 -0.063 0.000 0.951 35 R CB -0.388 29.880 30.300 -0.055 0.000 0.851 35 R HN 0.149 nan 8.270 nan 0.000 0.434 39 N N 0.904 119.644 118.700 0.066 0.000 2.461 39 N HA 0.154 4.890 4.740 -0.007 0.000 0.188 39 N C 0.681 176.185 175.510 -0.009 0.000 1.134 39 N CA 0.390 53.519 53.050 0.132 0.000 0.878 39 N CB 1.374 40.058 38.487 0.329 0.000 0.972 39 N HN 0.483 nan 8.380 nan 0.000 0.456 40 I N 1.019 121.412 120.570 -0.295 0.000 2.493 40 I HA 0.145 4.311 4.170 -0.007 0.000 0.298 40 I C 0.203 176.114 176.117 -0.342 0.000 0.998 40 I CA -0.579 60.339 61.300 -0.637 0.000 1.137 40 I CB 1.553 38.869 38.000 -1.141 0.000 1.310 40 I HN -0.038 nan 8.210 nan 0.000 0.445 41 T N 2.127 116.507 114.554 -0.289 0.000 2.849 41 T HA 0.148 4.494 4.350 -0.007 0.000 0.284 41 T C 0.665 175.253 174.700 -0.187 0.000 1.004 41 T CA -0.355 61.640 62.100 -0.175 0.000 1.021 41 T CB 1.528 70.327 68.868 -0.115 0.000 1.013 41 T HN 0.679 nan 8.240 nan 0.000 0.527 42 Q N 1.089 120.813 119.800 -0.126 0.000 2.096 42 Q HA -0.051 4.285 4.340 -0.007 0.000 0.204 42 Q C 1.128 177.062 176.000 -0.109 0.000 0.982 42 Q CA 1.600 57.337 55.803 -0.110 0.000 0.850 42 Q CB -0.401 28.294 28.738 -0.071 0.000 0.901 42 Q HN 0.779 nan 8.270 nan 0.000 0.422 46 T N 0.125 114.595 114.554 -0.140 0.000 2.746 46 T HA -0.204 4.141 4.350 -0.007 0.000 0.267 46 T C 1.487 176.137 174.700 -0.083 0.000 1.039 46 T CA 2.131 64.170 62.100 -0.101 0.000 1.142 46 T CB -0.103 68.733 68.868 -0.054 0.000 0.866 46 T HN 0.438 nan 8.240 nan 0.000 0.444 47 Q N 0.799 120.556 119.800 -0.071 0.000 2.084 47 Q HA -0.101 4.234 4.340 -0.007 0.000 0.202 47 Q C 2.365 178.343 176.000 -0.037 0.000 0.978 47 Q CA 1.449 57.228 55.803 -0.040 0.000 0.844 47 Q CB -0.282 28.439 28.738 -0.028 0.000 0.898 47 Q HN 0.352 nan 8.270 nan 0.000 0.426 48 Q N -0.101 119.665 119.800 -0.057 0.000 2.084 48 Q HA -0.095 4.241 4.340 -0.007 0.000 0.202 48 Q C 2.241 178.206 176.000 -0.058 0.000 0.978 48 Q CA 1.254 57.040 55.803 -0.027 0.000 0.844 48 Q CB -0.316 28.410 28.738 -0.019 0.000 0.898 48 Q HN 0.447 nan 8.270 nan 0.000 0.426 49 L N 0.044 121.188 121.223 -0.133 0.000 2.046 49 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 49 L C 2.612 179.434 176.870 -0.081 0.000 1.077 49 L CA 1.143 55.858 54.840 -0.208 0.000 0.747 49 L CB -0.319 41.458 42.059 -0.471 0.000 0.896 49 L HN 0.156 nan 8.230 nan 0.000 0.432 50 R N -0.161 120.317 120.500 -0.036 0.000 2.115 50 R HA -0.144 4.192 4.340 -0.007 0.000 0.230 50 R C 2.170 178.483 176.300 0.023 0.000 1.111 50 R CA 1.180 57.290 56.100 0.017 0.000 0.976 50 R CB -0.130 30.180 30.300 0.018 0.000 0.870 50 R HN 0.448 nan 8.270 nan 0.000 0.445 51 E N 0.551 120.759 120.200 0.013 0.000 2.047 51 E HA -0.141 4.205 4.350 -0.007 0.000 0.191 51 E C 2.013 178.633 176.600 0.034 0.000 0.987 51 E CA 0.884 57.299 56.400 0.024 0.000 0.799 51 E CB -0.014 29.701 29.700 0.024 0.000 0.752 51 E HN 0.241 nan 8.360 nan 0.000 0.449 52 L N 0.945 122.184 121.223 0.027 0.000 2.083 52 L HA -0.220 4.116 4.340 -0.007 0.000 0.209 52 L C 2.649 179.559 176.870 0.066 0.000 1.083 52 L CA 1.286 56.151 54.840 0.041 0.000 0.752 52 L CB -0.301 41.770 42.059 0.021 0.000 0.899 52 L HN 0.210 nan 8.230 nan 0.000 0.433 53 E N 0.400 120.642 120.200 0.069 0.000 2.047 53 E HA -0.237 4.109 4.350 -0.007 0.000 0.191 53 E C 2.246 178.889 176.600 0.073 0.000 0.987 53 E CA 1.155 57.611 56.400 0.093 0.000 0.799 53 E CB -0.055 29.715 29.700 0.118 0.000 0.752 53 E HN 0.408 nan 8.360 nan 0.000 0.449 54 A N 1.338 124.192 122.820 0.057 0.000 1.917 54 A HA -0.217 4.099 4.320 -0.007 0.000 0.219 54 A C 1.737 179.348 177.584 0.045 0.000 1.182 54 A CA 1.962 54.025 52.037 0.043 0.000 0.633 54 A CB -0.537 18.484 19.000 0.034 0.000 0.819 54 A HN 0.342 nan 8.150 nan 0.000 0.448 55 D N -1.265 119.172 120.400 0.062 0.000 2.349 55 D HA 0.218 4.854 4.640 -0.007 0.000 0.224 55 D C 1.377 177.751 176.300 0.123 0.000 1.029 55 D CA 1.049 55.098 54.000 0.082 0.000 0.879 55 D CB -0.122 40.734 40.800 0.094 0.000 0.906 55 D HN 0.641 nan 8.370 nan 0.000 0.528 56 G N 0.602 109.468 108.800 0.110 0.000 2.148 56 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.254 56 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.254 56 G C 1.206 176.261 174.900 0.258 0.000 0.981 56 G CA 0.497 45.680 45.100 0.139 0.000 0.670 56 G HN 0.348 nan 8.290 nan 0.000 0.528 57 V N 0.405 120.442 119.914 0.205 0.000 2.788 57 V HA 0.285 4.400 4.120 -0.007 0.000 0.251 57 V C 1.457 177.612 176.094 0.102 0.000 1.068 57 V CA 1.863 64.249 62.300 0.142 0.000 1.090 57 V CB -0.361 31.504 31.823 0.069 0.000 0.710 57 V HN 0.805 nan 8.190 nan 0.000 0.467 58 I N -2.662 117.976 120.570 0.113 0.000 2.865 58 I HA 0.548 4.713 4.170 -0.007 0.000 0.302 58 I C -1.109 175.093 176.117 0.142 0.000 1.140 58 I CA -0.862 60.513 61.300 0.126 0.000 1.021 58 I CB 2.386 40.471 38.000 0.141 0.000 1.233 58 I HN -0.086 nan 8.210 nan 0.000 0.427 59 N N 2.644 121.426 118.700 0.136 0.000 2.399 59 N HA 0.461 5.197 4.740 -0.007 0.000 0.295 59 N C -1.144 174.421 175.510 0.092 0.000 1.048 59 N CA -0.919 52.190 53.050 0.098 0.000 0.886 59 N CB 2.015 40.536 38.487 0.056 0.000 1.185 59 N HN 0.495 nan 8.380 nan 0.000 0.487 60 R N 2.874 123.397 120.500 0.038 0.000 2.229 60 R HA 0.400 4.735 4.340 -0.007 0.000 0.328 60 R C -1.063 175.148 176.300 -0.149 0.000 1.009 60 R CA -0.368 55.657 56.100 -0.125 0.000 0.864 60 R CB 0.371 30.658 30.300 -0.021 0.000 1.085 60 R HN 0.550 nan 8.270 nan 0.000 0.453 61 I N 5.261 125.704 120.570 -0.212 0.000 2.330 61 I HA 0.248 4.414 4.170 -0.007 0.000 0.289 61 I C -0.586 175.473 176.117 -0.097 0.000 1.001 61 I CA -0.994 60.224 61.300 -0.136 0.000 1.193 61 I CB 1.876 39.831 38.000 -0.075 0.000 1.345 61 I HN 0.261 nan 8.210 nan 0.000 0.461 62 V N 6.951 126.801 119.914 -0.106 0.000 2.347 62 V HA 0.262 4.378 4.120 -0.007 0.000 0.280 62 V C -0.642 175.425 176.094 -0.046 0.000 1.021 62 V CA -0.674 61.610 62.300 -0.028 0.000 0.847 62 V CB 0.649 32.450 31.823 -0.036 0.000 0.990 62 V HN 0.384 nan 8.190 nan 0.000 0.444 63 Y N 2.834 123.101 120.300 -0.055 0.000 2.404 63 Y HA 0.189 4.737 4.550 -0.003 0.000 0.344 63 Y C 1.211 177.093 175.900 -0.029 0.000 0.995 63 Y CA -0.458 57.619 58.100 -0.037 0.000 1.201 63 Y CB 0.393 38.832 38.460 -0.034 0.000 1.151 63 Y HN 0.652 nan 8.280 nan 0.000 0.517 64 N N 5.514 124.255 118.700 0.069 0.000 2.892 64 N HA 0.021 4.757 4.740 -0.007 0.000 0.300 64 N C -0.793 174.751 175.510 0.057 0.000 1.211 64 N CA -0.221 52.855 53.050 0.043 0.000 1.158 64 N CB 0.002 38.494 38.487 0.008 0.000 1.455 64 N HN 0.745 nan 8.380 nan 0.000 0.524 65 Q N -0.547 119.295 119.800 0.069 0.000 2.615 65 Q HA 0.571 4.907 4.340 -0.007 0.000 0.298 65 Q C -1.423 174.594 176.000 0.029 0.000 1.023 65 Q CA -1.078 54.754 55.803 0.049 0.000 0.768 65 Q CB 1.678 30.453 28.738 0.062 0.000 1.500 65 Q HN -0.055 nan 8.270 nan 0.000 0.441 66 V N 1.393 121.317 119.914 0.016 0.000 2.531 66 V HA 0.448 4.563 4.120 -0.007 0.000 0.301 66 V C -2.114 173.980 176.094 -0.001 0.000 1.034 66 V CA -1.330 60.974 62.300 0.007 0.000 0.865 66 V CB 1.124 32.951 31.823 0.006 0.000 0.995 66 V HN 0.753 nan 8.190 nan 0.000 0.424 67 P HA 0.321 nan 4.420 nan 0.000 0.273 67 P C -2.570 174.728 177.300 -0.003 0.000 1.250 67 P CA -1.028 62.069 63.100 -0.005 0.000 0.793 67 P CB -0.167 31.527 31.700 -0.011 0.000 1.011 68 P HA 0.052 nan 4.420 nan 0.000 0.268 68 P C -0.769 176.529 177.300 -0.003 0.000 1.208 68 P CA 0.219 63.325 63.100 0.010 0.000 0.777 68 P CB 0.672 32.379 31.700 0.011 0.000 0.875 69 K N 1.255 121.662 120.400 0.012 0.000 2.615 69 K HA 0.436 4.751 4.320 -0.007 0.000 0.249 69 K C -1.954 174.668 176.600 0.037 0.000 0.977 69 K CA -0.679 55.590 56.287 -0.030 0.000 0.833 69 K CB 1.555 33.969 32.500 -0.142 0.000 1.208 69 K HN 0.184 nan 8.250 nan 0.000 0.443 70 V N 3.592 123.500 119.914 -0.009 0.000 2.588 70 V HA 0.453 4.568 4.120 -0.007 0.000 0.304 70 V C -0.777 175.239 176.094 -0.130 0.000 1.042 70 V CA -0.739 61.528 62.300 -0.054 0.000 0.877 70 V CB 1.869 33.636 31.823 -0.094 0.000 0.996 70 V HN 0.813 nan 8.190 nan 0.000 0.425 71 E N 2.774 122.863 120.200 -0.185 0.000 2.312 71 E HA 0.633 4.979 4.350 -0.007 0.000 0.267 71 E C -1.918 174.444 176.600 -0.396 0.000 0.894 71 E CA -0.788 55.520 56.400 -0.154 0.000 0.773 71 E CB 2.984 32.712 29.700 0.045 0.000 1.241 71 E HN 0.601 nan 8.360 nan 0.000 0.432 72 Y N 0.689 121.028 120.300 0.065 0.000 2.429 72 Y HA 0.299 4.844 4.550 -0.008 0.000 0.342 72 Y C 0.052 175.986 175.900 0.058 0.000 1.004 72 Y CA -0.774 57.359 58.100 0.055 0.000 1.075 72 Y CB 1.918 40.403 38.460 0.043 0.000 1.214 72 Y HN 0.475 nan 8.280 nan 0.000 0.455 73 E N 1.685 121.995 120.200 0.184 0.000 2.367 73 E HA 0.529 4.874 4.350 -0.007 0.000 0.273 73 E C -1.958 174.712 176.600 0.116 0.000 0.903 73 E CA -1.265 55.212 56.400 0.127 0.000 0.764 73 E CB 2.182 31.934 29.700 0.086 0.000 1.252 73 E HN 0.480 nan 8.360 nan 0.000 0.446 74 L N 2.669 123.944 121.223 0.088 0.000 2.410 74 L HA 0.217 4.553 4.340 -0.007 0.000 0.273 74 L C 0.050 176.959 176.870 0.065 0.000 1.152 74 L CA 0.367 55.247 54.840 0.066 0.000 0.855 74 L CB 0.946 43.029 42.059 0.039 0.000 1.129 74 L HN 0.757 nan 8.230 nan 0.000 0.463 75 S N 2.796 118.541 115.700 0.075 0.000 2.634 75 S HA 0.129 4.594 4.470 -0.007 0.000 0.261 75 S C 1.010 175.657 174.600 0.079 0.000 1.271 75 S CA 0.202 58.453 58.200 0.085 0.000 0.985 75 S CB 0.538 63.810 63.200 0.120 0.000 0.968 75 S HN 0.798 nan 8.310 nan 0.000 0.568 76 E N -0.079 120.174 120.200 0.088 0.000 2.058 76 E HA -0.252 4.093 4.350 -0.007 0.000 0.194 76 E C 1.748 178.414 176.600 0.109 0.000 0.997 76 E CA 1.440 57.890 56.400 0.083 0.000 0.801 76 E CB -0.356 29.393 29.700 0.081 0.000 0.746 76 E HN 0.830 nan 8.360 nan 0.000 0.450 77 Y N 0.739 121.048 120.300 0.016 0.000 2.181 77 Y HA -0.065 4.484 4.550 -0.003 0.000 0.288 77 Y C 2.137 178.045 175.900 0.014 0.000 1.146 77 Y CA 1.902 60.010 58.100 0.013 0.000 1.164 77 Y CB -0.810 37.658 38.460 0.013 0.000 0.982 77 Y HN 0.097 nan 8.280 nan 0.000 0.515 78 G N 0.471 109.223 108.800 -0.080 0.000 2.462 78 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.220 78 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.220 78 G C 1.751 176.564 174.900 -0.145 0.000 1.121 78 G CA 0.550 45.556 45.100 -0.157 0.000 0.758 78 G HN 0.243 nan 8.290 nan 0.000 0.559 79 R N 1.101 121.553 120.500 -0.080 0.000 2.193 79 R HA -0.069 4.266 4.340 -0.007 0.000 0.229 79 R C 2.791 179.040 176.300 -0.085 0.000 1.110 79 R CA 1.274 57.341 56.100 -0.056 0.000 0.988 79 R CB -0.715 29.577 30.300 -0.013 0.000 0.871 79 R HN 0.559 nan 8.270 nan 0.000 0.458 80 S N 0.039 115.651 115.700 -0.147 0.000 2.595 80 S HA 0.004 4.469 4.470 -0.007 0.000 0.235 80 S C 1.732 176.244 174.600 -0.147 0.000 0.974 80 S CA 0.484 58.599 58.200 -0.142 0.000 0.942 80 S CB -0.222 62.868 63.200 -0.184 0.000 0.766 80 S HN 0.251 nan 8.310 nan 0.000 0.536 81 L N 0.549 121.678 121.223 -0.156 0.000 2.607 81 L HA 0.260 4.596 4.340 -0.007 0.000 0.228 81 L C 2.277 179.099 176.870 -0.080 0.000 1.123 81 L CA 0.136 54.902 54.840 -0.123 0.000 0.890 81 L CB -0.194 41.784 42.059 -0.134 0.000 1.103 81 L HN 0.315 nan 8.230 nan 0.000 0.468 82 E N 0.614 120.774 120.200 -0.066 0.000 2.118 82 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 82 E C 2.195 178.775 176.600 -0.034 0.000 0.992 82 E CA 1.230 57.603 56.400 -0.045 0.000 0.804 82 E CB -0.138 29.544 29.700 -0.029 0.000 0.741 82 E HN 0.575 nan 8.360 nan 0.000 0.458 83 G N 1.582 110.362 108.800 -0.033 0.000 2.421 83 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.216 83 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.216 83 G C 1.620 176.506 174.900 -0.023 0.000 1.171 83 G CA 0.606 45.693 45.100 -0.022 0.000 0.775 83 G HN 0.127 nan 8.290 nan 0.000 0.543 84 I N 0.245 120.793 120.570 -0.037 0.000 2.252 84 I HA -0.093 4.073 4.170 -0.007 0.000 0.245 84 I C 2.716 178.810 176.117 -0.038 0.000 1.102 84 I CA 0.499 61.774 61.300 -0.041 0.000 1.385 84 I CB -0.212 37.755 38.000 -0.055 0.000 1.064 84 I HN 0.128 nan 8.210 nan 0.000 0.414 85 L N 0.115 121.312 121.223 -0.043 0.000 2.042 85 L HA -0.183 4.152 4.340 -0.007 0.000 0.210 85 L C 1.063 177.920 176.870 -0.023 0.000 1.076 85 L CA 1.008 55.822 54.840 -0.043 0.000 0.749 85 L CB -0.594 41.431 42.059 -0.058 0.000 0.893 85 L HN 0.260 nan 8.230 nan 0.000 0.432 91 W N 1.797 123.096 121.300 -0.003 0.000 2.388 91 W HA 0.112 4.768 4.660 -0.007 0.000 0.294 91 W C 2.076 178.611 176.519 0.026 0.000 1.212 91 W CA 2.732 60.079 57.345 0.004 0.000 1.271 91 W CB -0.045 29.403 29.460 -0.020 0.000 1.126 91 W HN 0.358 nan 8.180 nan 0.000 0.535 92 G N -0.088 108.872 108.800 0.268 0.000 2.422 92 G HA2 -0.187 3.768 3.960 -0.007 0.000 0.218 92 G HA3 -0.187 3.768 3.960 -0.007 0.000 0.218 92 G C 1.573 176.499 174.900 0.043 0.000 1.140 92 G CA 1.103 46.313 45.100 0.183 0.000 0.775 92 G HN 0.399 nan 8.290 nan 0.000 0.545 93 A N 1.383 124.210 122.820 0.011 0.000 1.858 93 A HA -0.111 4.205 4.320 -0.007 0.000 0.216 93 A C 2.286 179.819 177.584 -0.086 0.000 1.190 93 A CA 1.763 53.786 52.037 -0.023 0.000 0.617 93 A CB -0.541 18.451 19.000 -0.014 0.000 0.827 93 A HN 0.343 nan 8.150 nan 0.000 0.443 94 N N -1.219 117.389 118.700 -0.154 0.000 2.120 94 N HA -0.193 4.542 4.740 -0.007 0.000 0.188 94 N C 1.713 177.053 175.510 -0.284 0.000 1.024 94 N CA 1.774 54.687 53.050 -0.229 0.000 0.852 94 N CB -0.473 37.827 38.487 -0.311 0.000 1.003 94 N HN 0.764 nan 8.380 nan 0.000 0.424 95 H N 1.152 119.934 119.070 -0.480 0.000 2.321 95 H HA 0.073 4.625 4.556 -0.007 0.000 0.300 95 H C 2.160 177.365 175.328 -0.206 0.000 1.087 95 H CA 1.415 57.197 56.048 -0.443 0.000 1.319 95 H CB -0.276 29.188 29.762 -0.498 0.000 1.379 95 H HN 0.125 nan 8.280 nan 0.000 0.501 96 I N 0.184 120.685 120.570 -0.116 0.000 2.264 96 I HA -0.306 3.860 4.170 -0.007 0.000 0.248 96 I C 1.980 178.009 176.117 -0.147 0.000 1.111 96 I CA 1.618 62.855 61.300 -0.105 0.000 1.382 96 I CB -0.358 37.626 38.000 -0.027 0.000 1.060 96 I HN 0.424 nan 8.210 nan 0.000 0.418 97 N N -0.047 118.563 118.700 -0.151 0.000 2.494 97 N HA -0.066 4.670 4.740 -0.007 0.000 0.182 97 N C 1.160 176.574 175.510 -0.161 0.000 1.076 97 N CA -0.127 52.844 53.050 -0.131 0.000 0.908 97 N CB 0.279 38.699 38.487 -0.111 0.000 0.967 97 N HN 0.243 nan 8.380 nan 0.000 0.449 98 R N 0.000 120.355 120.500 -0.242 0.000 2.786 98 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 98 R CA 0.000 55.952 56.100 -0.246 0.000 0.921 98 R CB 0.000 30.098 30.300 -0.336 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535