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 3gn9_1_C DATA FIRST_RESID 27 DATA SEQUENCE NKEKADQQKA ITDIVALENA LDMYKLDNSV YPTTDQGLEA LVTKPSSPEP DATA SEQUENCE RNYRNGGYIK RLPKDPWGNE YQYMSPGDKG TIDIFTLGAD GQEGGEGAAA DATA SEQUENCE DIGNWNMQDF Q 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.515 175.510 0.009 0.000 1.280 27 N CA 0.000 53.058 53.050 0.013 0.000 0.885 27 N CB 0.000 38.500 38.487 0.022 0.000 1.341 28 K N 1.880 122.287 120.400 0.012 0.000 2.076 28 K HA 0.083 4.406 4.320 0.005 0.000 0.204 28 K C 1.274 177.881 176.600 0.013 0.000 1.051 28 K CA 1.632 57.921 56.287 0.003 0.000 0.949 28 K CB 0.143 32.649 32.500 0.010 0.000 0.726 28 K HN 0.492 nan 8.250 nan 0.000 0.443 29 E N 0.871 121.099 120.200 0.047 0.000 2.072 29 E HA -0.151 4.202 4.350 0.005 0.000 0.191 29 E C 1.832 178.475 176.600 0.072 0.000 0.985 29 E CA 1.261 57.712 56.400 0.085 0.000 0.801 29 E CB -0.128 29.635 29.700 0.105 0.000 0.750 29 E HN 0.351 nan 8.360 nan 0.000 0.452 30 K N 0.719 121.151 120.400 0.053 0.000 2.288 30 K HA 0.056 4.379 4.320 0.005 0.000 0.201 30 K C 2.070 178.680 176.600 0.017 0.000 1.048 30 K CA 0.820 57.136 56.287 0.048 0.000 0.956 30 K CB -0.007 32.520 32.500 0.044 0.000 0.746 30 K HN 0.056 nan 8.250 nan 0.000 0.461 31 A N 1.726 124.542 122.820 -0.007 0.000 1.898 31 A HA -0.186 4.137 4.320 0.005 0.000 0.216 31 A C 1.466 179.004 177.584 -0.076 0.000 1.181 31 A CA 1.787 53.802 52.037 -0.037 0.000 0.620 31 A CB -0.363 18.609 19.000 -0.046 0.000 0.819 31 A HN 0.134 nan 8.150 nan 0.000 0.442 32 D N -0.210 120.125 120.400 -0.109 0.000 2.097 32 D HA -0.187 4.456 4.640 0.005 0.000 0.195 32 D C 2.313 178.520 176.300 -0.154 0.000 0.989 32 D CA 1.790 55.649 54.000 -0.235 0.000 0.827 32 D CB -0.438 40.162 40.800 -0.334 0.000 0.966 32 D HN 0.835 nan 8.370 nan 0.000 0.456 33 Q N 0.225 120.005 119.800 -0.033 0.000 2.311 33 Q HA -0.090 4.253 4.340 0.005 0.000 0.203 33 Q C 1.953 177.948 176.000 -0.009 0.000 0.954 33 Q CA 0.805 56.605 55.803 -0.006 0.000 0.885 33 Q CB -0.150 28.617 28.738 0.048 0.000 0.963 33 Q HN 0.278 nan 8.270 nan 0.000 0.471 34 Q N 1.274 121.071 119.800 -0.005 0.000 2.123 34 Q HA -0.122 4.221 4.340 0.005 0.000 0.199 34 Q C 2.087 178.072 176.000 -0.025 0.000 0.966 34 Q CA 1.291 57.091 55.803 -0.005 0.000 0.845 34 Q CB 0.154 28.891 28.738 -0.002 0.000 0.907 34 Q HN 0.388 nan 8.270 nan 0.000 0.439 35 K N -0.220 120.152 120.400 -0.047 0.000 2.057 35 K HA -0.131 4.192 4.320 0.005 0.000 0.206 35 K C 1.904 178.491 176.600 -0.022 0.000 1.050 35 K CA 1.164 57.421 56.287 -0.050 0.000 0.935 35 K CB -0.197 32.249 32.500 -0.090 0.000 0.715 35 K HN 0.212 nan 8.250 nan 0.000 0.439 36 A N 1.443 124.255 122.820 -0.012 0.000 1.902 36 A HA -0.134 4.189 4.320 0.005 0.000 0.217 36 A C 2.109 179.681 177.584 -0.021 0.000 1.181 36 A CA 1.552 53.630 52.037 0.068 0.000 0.623 36 A CB -0.592 18.453 19.000 0.075 0.000 0.818 36 A HN 0.366 nan 8.150 nan 0.000 0.443 37 I N -0.442 120.102 120.570 -0.043 0.000 2.179 37 I HA -0.246 3.927 4.170 0.005 0.000 0.242 37 I C 2.630 178.705 176.117 -0.071 0.000 1.088 37 I CA 1.834 63.101 61.300 -0.056 0.000 1.357 37 I CB -0.634 37.355 38.000 -0.019 0.000 1.051 37 I HN 0.269 nan 8.210 nan 0.000 0.409 38 T N 0.103 114.623 114.554 -0.057 0.000 2.720 38 T HA -0.197 4.156 4.350 0.005 0.000 0.268 38 T C 1.491 176.131 174.700 -0.100 0.000 1.037 38 T CA 1.704 63.768 62.100 -0.061 0.000 1.144 38 T CB -0.342 68.500 68.868 -0.043 0.000 0.864 38 T HN 0.312 nan 8.240 nan 0.000 0.444 39 D N 0.823 121.140 120.400 -0.139 0.000 2.117 39 D HA 0.007 4.650 4.640 0.005 0.000 0.197 39 D C 2.068 178.142 176.300 -0.378 0.000 0.987 39 D CA 0.737 54.579 54.000 -0.262 0.000 0.829 39 D CB -0.403 40.191 40.800 -0.342 0.000 0.961 39 D HN 0.357 nan 8.370 nan 0.000 0.460 40 I N 0.371 120.721 120.570 -0.367 0.000 2.226 40 I HA -0.218 3.955 4.170 0.005 0.000 0.245 40 I C 2.385 178.404 176.117 -0.164 0.000 1.100 40 I CA 0.547 61.669 61.300 -0.296 0.000 1.374 40 I CB -0.116 37.761 38.000 -0.205 0.000 1.057 40 I HN -0.119 nan 8.210 nan 0.000 0.413 41 V N 1.005 120.848 119.914 -0.118 0.000 2.332 41 V HA -0.320 3.803 4.120 0.005 0.000 0.248 41 V C 2.702 178.757 176.094 -0.065 0.000 1.055 41 V CA 2.030 64.288 62.300 -0.069 0.000 1.038 41 V CB -1.129 30.666 31.823 -0.046 0.000 0.651 41 V HN 0.512 nan 8.190 nan 0.000 0.450 42 A N -0.279 122.489 122.820 -0.087 0.000 1.902 42 A HA -0.134 4.190 4.320 0.005 0.000 0.217 42 A C 2.215 179.757 177.584 -0.069 0.000 1.181 42 A CA 1.740 53.736 52.037 -0.067 0.000 0.623 42 A CB -0.487 18.469 19.000 -0.073 0.000 0.818 42 A HN 0.508 nan 8.150 nan 0.000 0.443 43 L N -1.063 120.088 121.223 -0.120 0.000 2.056 43 L HA -0.171 4.172 4.340 0.005 0.000 0.207 43 L C 2.614 179.440 176.870 -0.075 0.000 1.078 43 L CA 1.765 56.535 54.840 -0.118 0.000 0.749 43 L CB -0.465 41.480 42.059 -0.189 0.000 0.901 43 L HN 0.551 nan 8.230 nan 0.000 0.433 44 E N 0.236 120.402 120.200 -0.058 0.000 2.077 44 E HA -0.230 4.123 4.350 0.005 0.000 0.193 44 E C 1.988 178.601 176.600 0.021 0.000 0.989 44 E CA 1.230 57.620 56.400 -0.016 0.000 0.800 44 E CB 0.131 29.826 29.700 -0.008 0.000 0.746 44 E HN 0.391 nan 8.360 nan 0.000 0.452 45 N N 0.277 118.984 118.700 0.012 0.000 2.120 45 N HA -0.151 4.593 4.740 0.005 0.000 0.188 45 N C 1.640 177.179 175.510 0.049 0.000 1.024 45 N CA 1.322 54.392 53.050 0.033 0.000 0.852 45 N CB -0.418 38.080 38.487 0.020 0.000 1.003 45 N HN 0.254 nan 8.380 nan 0.000 0.424 46 A N 1.117 123.958 122.820 0.035 0.000 1.902 46 A HA -0.054 4.269 4.320 0.005 0.000 0.217 46 A C 2.405 180.008 177.584 0.030 0.000 1.181 46 A CA 0.931 53.006 52.037 0.064 0.000 0.623 46 A CB -0.721 18.312 19.000 0.055 0.000 0.818 46 A HN 0.212 nan 8.150 nan 0.000 0.443 47 L N -0.533 120.698 121.223 0.014 0.000 2.093 47 L HA -0.181 4.162 4.340 0.005 0.000 0.208 47 L C 2.053 179.069 176.870 0.243 0.000 1.085 47 L CA 1.353 56.230 54.840 0.062 0.000 0.755 47 L CB -0.555 41.509 42.059 0.007 0.000 0.904 47 L HN 0.272 nan 8.230 nan 0.000 0.435 48 D N -0.334 120.200 120.400 0.222 0.000 2.117 48 D HA -0.189 4.454 4.640 0.005 0.000 0.197 48 D C 2.331 178.668 176.300 0.061 0.000 0.987 48 D CA 1.301 55.418 54.000 0.196 0.000 0.829 48 D CB -0.073 40.815 40.800 0.146 0.000 0.961 48 D HN 0.274 nan 8.370 nan 0.000 0.460 49 M N -0.756 118.869 119.600 0.042 0.000 2.117 49 M HA -0.184 4.299 4.480 0.005 0.000 0.262 49 M C 2.147 178.346 176.300 -0.168 0.000 1.065 49 M CA 1.102 56.417 55.300 0.025 0.000 1.114 49 M CB -0.315 32.385 32.600 0.167 0.000 1.361 49 M HN 0.092 nan 8.290 nan 0.000 0.408 50 Y N 0.998 120.933 120.300 -0.609 0.000 2.128 50 Y HA -0.327 4.231 4.550 0.013 0.000 0.284 50 Y C 2.524 178.189 175.900 -0.392 0.000 1.154 50 Y CA 2.039 59.583 58.100 -0.926 0.000 1.149 50 Y CB -0.084 37.931 38.460 -0.741 0.000 0.976 50 Y HN 0.089 nan 8.280 nan 0.000 0.505 51 K N -0.079 120.318 120.400 -0.006 0.000 2.097 51 K HA -0.202 4.121 4.320 0.005 0.000 0.205 51 K C 2.033 178.542 176.600 -0.151 0.000 1.050 51 K CA 1.297 57.489 56.287 -0.158 0.000 0.938 51 K CB -0.394 31.777 32.500 -0.549 0.000 0.718 51 K HN 0.382 nan 8.250 nan 0.000 0.442 52 L N 1.798 122.958 121.223 -0.106 0.000 2.043 52 L HA -0.215 4.128 4.340 0.005 0.000 0.212 52 L C 1.277 178.107 176.870 -0.067 0.000 1.075 52 L CA 2.043 56.844 54.840 -0.065 0.000 0.752 52 L CB -0.610 41.437 42.059 -0.021 0.000 0.891 52 L HN 0.198 nan 8.230 nan 0.000 0.432 53 D N -0.755 119.592 120.400 -0.089 0.000 2.137 53 D HA -0.053 4.590 4.640 0.005 0.000 0.202 53 D C 1.547 177.778 176.300 -0.114 0.000 0.970 53 D CA 1.124 55.076 54.000 -0.080 0.000 0.837 53 D CB -0.040 40.732 40.800 -0.046 0.000 0.981 53 D HN 0.475 nan 8.370 nan 0.000 0.475 54 N N -0.503 118.087 118.700 -0.183 0.000 2.184 54 N HA -0.017 4.726 4.740 0.005 0.000 0.206 54 N C 0.495 175.959 175.510 -0.078 0.000 1.151 54 N CA 0.804 53.759 53.050 -0.158 0.000 0.878 54 N CB 1.266 39.559 38.487 -0.323 0.000 1.014 54 N HN 0.060 nan 8.380 nan 0.000 0.512 55 S N -1.165 114.484 115.700 -0.085 0.000 2.857 55 S HA -0.190 4.283 4.470 0.005 0.000 0.268 55 S C 0.071 174.626 174.600 -0.075 0.000 1.297 55 S CA 1.037 59.193 58.200 -0.072 0.000 1.280 55 S CB -2.260 60.915 63.200 -0.041 0.000 1.562 55 S HN 0.262 nan 8.310 nan 0.000 0.661 56 V N -2.223 117.667 119.914 -0.040 0.000 3.114 56 V HA 0.904 5.027 4.120 0.005 0.000 0.308 56 V C -0.146 175.982 176.094 0.057 0.000 1.168 56 V CA -1.567 60.729 62.300 -0.007 0.000 1.015 56 V CB 0.924 32.802 31.823 0.093 0.000 1.050 56 V HN 0.354 nan 8.190 nan 0.000 0.433 57 Y N 1.311 121.696 120.300 0.142 0.000 2.300 57 Y HA 0.599 5.155 4.550 0.011 0.000 0.328 57 Y C -2.045 173.856 175.900 0.003 0.000 1.270 57 Y CA -1.918 56.229 58.100 0.078 0.000 1.352 57 Y CB 0.316 38.834 38.460 0.097 0.000 1.286 57 Y HN 0.476 nan 8.280 nan 0.000 0.536 58 P HA 0.001 nan 4.420 nan 0.000 0.266 58 P C -0.221 177.199 177.300 0.200 0.000 1.195 58 P CA -0.101 62.933 63.100 -0.111 0.000 0.768 58 P CB 0.297 31.768 31.700 -0.381 0.000 0.838 59 T N -0.935 113.715 114.554 0.160 0.000 2.788 59 T HA 0.101 4.454 4.350 0.005 0.000 0.287 59 T C 1.313 176.128 174.700 0.191 0.000 1.007 59 T CA -0.137 62.051 62.100 0.146 0.000 1.005 59 T CB -0.137 68.788 68.868 0.094 0.000 1.012 59 T HN 0.276 nan 8.240 nan 0.000 0.530 60 T N 1.007 115.611 114.554 0.084 0.000 2.665 60 T HA -0.130 4.223 4.350 0.005 0.000 0.268 60 T C 1.454 176.226 174.700 0.120 0.000 1.035 60 T CA 1.802 63.950 62.100 0.081 0.000 1.151 60 T CB -0.594 68.274 68.868 0.000 0.000 0.862 60 T HN 0.679 nan 8.240 nan 0.000 0.438 61 D N 0.998 121.447 120.400 0.081 0.000 2.178 61 D HA -0.051 4.592 4.640 0.005 0.000 0.202 61 D C 2.383 178.724 176.300 0.069 0.000 0.974 61 D CA 0.910 54.949 54.000 0.065 0.000 0.841 61 D CB -0.255 40.574 40.800 0.048 0.000 0.953 61 D HN 0.503 nan 8.370 nan 0.000 0.478 62 Q N 0.052 119.900 119.800 0.080 0.000 2.123 62 Q HA 0.168 4.511 4.340 0.005 0.000 0.199 62 Q C 1.225 177.249 176.000 0.041 0.000 0.966 62 Q CA 0.844 56.682 55.803 0.058 0.000 0.845 62 Q CB 0.085 28.857 28.738 0.057 0.000 0.907 62 Q HN 0.256 nan 8.270 nan 0.000 0.439 63 G N 0.133 108.986 108.800 0.088 0.000 2.750 63 G HA2 -0.307 3.656 3.960 0.005 0.000 0.228 63 G HA3 -0.307 3.656 3.960 0.005 0.000 0.228 63 G C 0.258 175.046 174.900 -0.186 0.000 1.367 63 G CA -0.188 44.951 45.100 0.066 0.000 0.871 63 G HN 0.245 nan 8.290 nan 0.000 0.560 64 L N -0.212 120.876 121.223 -0.226 0.000 2.265 64 L HA -0.024 4.319 4.340 0.005 0.000 0.215 64 L C 2.678 179.478 176.870 -0.118 0.000 1.117 64 L CA 1.854 56.527 54.840 -0.278 0.000 0.782 64 L CB -0.354 41.594 42.059 -0.185 0.000 0.914 64 L HN 0.757 nan 8.230 nan 0.000 0.441 65 E N 1.136 121.307 120.200 -0.049 0.000 2.209 65 E HA -0.228 4.125 4.350 0.005 0.000 0.196 65 E C 2.101 178.730 176.600 0.048 0.000 0.993 65 E CA 1.324 57.728 56.400 0.007 0.000 0.819 65 E CB -0.065 29.644 29.700 0.014 0.000 0.745 65 E HN 0.391 nan 8.360 nan 0.000 0.477 66 A N 0.219 123.051 122.820 0.019 0.000 2.076 66 A HA -0.125 4.198 4.320 0.005 0.000 0.220 66 A C 2.096 179.879 177.584 0.331 0.000 1.160 66 A CA 1.239 53.352 52.037 0.127 0.000 0.653 66 A CB -0.609 18.369 19.000 -0.037 0.000 0.801 66 A HN 0.372 nan 8.150 nan 0.000 0.455 67 L N -1.125 120.203 121.223 0.175 0.000 2.376 67 L HA -0.066 4.277 4.340 0.005 0.000 0.219 67 L C 1.912 178.984 176.870 0.337 0.000 1.133 67 L CA 0.417 55.432 54.840 0.291 0.000 0.816 67 L CB -0.143 41.979 42.059 0.104 0.000 0.933 67 L HN 0.261 nan 8.230 nan 0.000 0.449 68 V N -2.109 117.963 119.914 0.263 0.000 3.013 68 V HA 0.086 4.209 4.120 0.005 0.000 0.238 68 V C 0.882 177.111 176.094 0.224 0.000 1.161 68 V CA 1.144 63.556 62.300 0.188 0.000 1.170 68 V CB 0.851 32.735 31.823 0.101 0.000 0.917 68 V HN 0.532 nan 8.190 nan 0.000 0.478 69 T N -1.593 113.083 114.554 0.203 0.000 2.903 69 T HA 0.455 4.808 4.350 0.005 0.000 0.299 69 T C -0.674 173.939 174.700 -0.144 0.000 1.093 69 T CA -0.687 61.464 62.100 0.086 0.000 1.002 69 T CB 2.249 71.127 68.868 0.017 0.000 1.127 69 T HN 0.133 nan 8.240 nan 0.000 0.488 70 K N 2.901 122.936 120.400 -0.609 0.000 2.472 70 K HA 0.223 4.546 4.320 0.005 0.000 0.280 70 K C -1.936 174.458 176.600 -0.343 0.000 1.028 70 K CA -0.980 54.693 56.287 -1.024 0.000 1.045 70 K CB 0.194 32.174 32.500 -0.867 0.000 0.902 70 K HN 0.468 nan 8.250 nan 0.000 0.478 71 P HA 0.223 nan 4.420 nan 0.000 0.284 71 P C -1.025 176.267 177.300 -0.013 0.000 1.292 71 P CA -0.687 62.399 63.100 -0.024 0.000 0.800 71 P CB 1.377 33.120 31.700 0.071 0.000 1.188 72 S N -1.520 114.187 115.700 0.011 0.000 2.638 72 S HA 0.455 4.928 4.470 0.005 0.000 0.302 72 S C -0.576 174.045 174.600 0.036 0.000 1.096 72 S CA -0.454 57.756 58.200 0.016 0.000 0.953 72 S CB 0.837 64.041 63.200 0.007 0.000 1.107 72 S HN 0.527 nan 8.310 nan 0.000 0.503 73 S N 2.211 117.932 115.700 0.034 0.000 3.727 73 S HA -0.079 4.394 4.470 0.005 0.000 0.444 73 S C -2.402 172.228 174.600 0.051 0.000 0.867 73 S CA -0.167 58.055 58.200 0.037 0.000 1.324 73 S CB -1.466 61.752 63.200 0.030 0.000 0.890 73 S HN 0.589 nan 8.310 nan 0.000 0.599 74 P HA 0.392 nan 4.420 nan 0.000 0.292 74 P C -0.241 177.100 177.300 0.069 0.000 1.283 74 P CA -0.493 62.642 63.100 0.057 0.000 0.835 74 P CB 0.763 32.498 31.700 0.058 0.000 1.017 75 E N 4.371 124.600 120.200 0.049 0.000 2.351 75 E HA 0.114 4.467 4.350 0.005 0.000 0.266 75 E C -1.641 174.996 176.600 0.062 0.000 1.031 75 E CA -1.693 54.733 56.400 0.045 0.000 0.911 75 E CB 0.191 29.901 29.700 0.017 0.000 0.986 75 E HN 0.314 nan 8.360 nan 0.000 0.446 76 P HA -0.001 nan 4.420 nan 0.000 0.269 76 P C -0.417 176.917 177.300 0.055 0.000 1.209 76 P CA 0.139 63.287 63.100 0.080 0.000 0.776 76 P CB 0.730 32.484 31.700 0.089 0.000 0.876 77 R N 0.969 121.489 120.500 0.033 0.000 2.312 77 R HA 0.093 4.436 4.340 0.005 0.000 0.205 77 R C 0.571 176.887 176.300 0.027 0.000 0.904 77 R CA 0.194 56.310 56.100 0.028 0.000 1.052 77 R CB -0.015 30.296 30.300 0.017 0.000 1.014 77 R HN 0.408 nan 8.270 nan 0.000 0.503 78 N N 0.163 118.877 118.700 0.023 0.000 2.571 78 N HA -0.008 4.736 4.740 0.005 0.000 0.298 78 N C -1.550 173.981 175.510 0.035 0.000 1.671 78 N CA -0.412 52.647 53.050 0.016 0.000 0.900 78 N CB 0.164 38.641 38.487 -0.018 0.000 1.365 78 N HN 0.045 nan 8.380 nan 0.000 0.493 79 Y N 1.318 121.595 120.300 -0.039 0.000 2.442 79 Y HA 0.201 4.749 4.550 -0.004 0.000 0.330 79 Y C 0.805 176.692 175.900 -0.021 0.000 1.129 79 Y CA -0.319 57.777 58.100 -0.007 0.000 1.365 79 Y CB 0.447 38.915 38.460 0.013 0.000 1.233 79 Y HN 0.088 nan 8.280 nan 0.000 0.529 80 R N 5.304 125.519 120.500 -0.476 0.000 2.401 80 R HA 0.042 4.385 4.340 0.005 0.000 0.299 80 R C -0.572 175.527 176.300 -0.334 0.000 1.064 80 R CA -0.549 55.276 56.100 -0.460 0.000 1.000 80 R CB 0.070 29.881 30.300 -0.814 0.000 0.973 80 R HN 0.736 nan 8.270 nan 0.000 0.438 81 N N 2.704 121.331 118.700 -0.122 0.000 2.365 81 N HA 0.009 4.753 4.740 0.005 0.000 0.265 81 N C 0.932 176.385 175.510 -0.095 0.000 1.288 81 N CA 1.460 54.488 53.050 -0.037 0.000 0.869 81 N CB 0.995 39.467 38.487 -0.026 0.000 1.071 81 N HN 0.888 nan 8.380 nan 0.000 0.480 82 G N 0.511 109.298 108.800 -0.021 0.000 2.241 82 G HA2 -0.087 3.876 3.960 0.005 0.000 0.244 82 G HA3 -0.087 3.876 3.960 0.005 0.000 0.244 82 G C 0.576 175.430 174.900 -0.077 0.000 0.998 82 G CA 0.282 45.358 45.100 -0.041 0.000 0.621 82 G HN 1.292 nan 8.290 nan 0.000 0.519 83 G N -1.337 107.324 108.800 -0.232 0.000 2.615 83 G HA2 0.056 4.019 3.960 0.005 0.000 0.218 83 G HA3 0.056 4.019 3.960 0.005 0.000 0.218 83 G C 0.050 174.560 174.900 -0.651 0.000 1.339 83 G CA 0.376 45.271 45.100 -0.342 0.000 0.884 83 G HN 1.104 nan 8.290 nan 0.000 0.559 84 Y N -0.542 119.735 120.300 -0.039 0.000 2.453 84 Y HA 0.679 5.229 4.550 -0.000 0.000 0.247 84 Y C 1.091 176.986 175.900 -0.010 0.000 1.124 84 Y CA 0.294 58.375 58.100 -0.033 0.000 1.243 84 Y CB 0.893 39.358 38.460 0.007 0.000 1.213 84 Y HN 0.631 nan 8.280 nan 0.000 0.523 85 I N -0.748 119.881 120.570 0.098 0.000 2.841 85 I HA 0.144 4.317 4.170 0.005 0.000 0.298 85 I C 0.315 176.452 176.117 0.034 0.000 1.304 85 I CA -0.664 60.671 61.300 0.058 0.000 1.019 85 I CB 1.830 39.866 38.000 0.060 0.000 1.282 85 I HN -0.149 nan 8.210 nan 0.000 0.432 86 K N 4.072 124.482 120.400 0.017 0.000 2.034 86 K HA -0.132 4.191 4.320 0.005 0.000 0.214 86 K C 0.087 176.701 176.600 0.023 0.000 1.051 86 K CA 1.745 58.039 56.287 0.012 0.000 0.931 86 K CB 0.007 32.511 32.500 0.006 0.000 0.715 86 K HN 0.602 nan 8.250 nan 0.000 0.446 87 R N -0.957 119.559 120.500 0.026 0.000 2.709 87 R HA 0.239 4.582 4.340 0.005 0.000 0.270 87 R C -1.343 174.975 176.300 0.030 0.000 1.038 87 R CA -0.807 55.311 56.100 0.029 0.000 0.872 87 R CB 0.450 30.764 30.300 0.022 0.000 1.259 87 R HN -0.116 nan 8.270 nan 0.000 0.473 88 L N 2.786 124.030 121.223 0.034 0.000 2.410 88 L HA 0.316 4.659 4.340 0.005 0.000 0.273 88 L C -1.555 175.353 176.870 0.063 0.000 1.144 88 L CA -1.711 53.155 54.840 0.044 0.000 0.863 88 L CB 0.239 42.324 42.059 0.044 0.000 1.140 88 L HN 0.483 nan 8.230 nan 0.000 0.463 89 P HA 0.179 nan 4.420 nan 0.000 0.272 89 P C -0.934 176.479 177.300 0.187 0.000 1.230 89 P CA -0.415 62.757 63.100 0.121 0.000 0.788 89 P CB 1.049 32.823 31.700 0.125 0.000 0.949 90 K N 0.697 121.154 120.400 0.096 0.000 2.095 90 K HA 0.247 4.571 4.320 0.005 0.000 0.252 90 K C 0.296 176.835 176.600 -0.102 0.000 0.977 90 K CA -0.644 55.629 56.287 -0.024 0.000 0.900 90 K CB 0.580 33.051 32.500 -0.048 0.000 1.060 90 K HN 0.537 nan 8.250 nan 0.000 0.449 91 D N 0.736 120.866 120.400 -0.450 0.000 2.398 91 D HA 0.065 4.708 4.640 0.005 0.000 0.247 91 D C -1.952 174.181 176.300 -0.278 0.000 1.227 91 D CA -1.849 51.853 54.000 -0.497 0.000 0.980 91 D CB 0.097 40.455 40.800 -0.736 0.000 1.106 91 D HN 0.082 nan 8.370 nan 0.000 0.493 92 P HA -0.056 nan 4.420 nan 0.000 0.223 92 P C 0.302 177.116 177.300 -0.810 0.000 1.144 92 P CA 1.048 63.671 63.100 -0.795 0.000 0.783 92 P CB 0.025 30.875 31.700 -1.417 0.000 0.771 93 W N -1.716 119.526 121.300 -0.098 0.000 3.123 93 W HA 0.440 5.102 4.660 0.005 0.000 0.383 93 W C 0.843 177.312 176.519 -0.083 0.000 1.102 93 W CA 0.268 57.567 57.345 -0.077 0.000 1.865 93 W CB -0.317 29.100 29.460 -0.072 0.000 1.111 93 W HN 0.096 nan 8.180 nan 0.000 0.621 94 G N 1.965 110.775 108.800 0.017 0.000 2.136 94 G HA2 -0.272 3.691 3.960 0.005 0.000 0.242 94 G HA3 -0.272 3.691 3.960 0.005 0.000 0.242 94 G C -0.078 174.811 174.900 -0.018 0.000 0.989 94 G CA -0.138 44.955 45.100 -0.012 0.000 0.682 94 G HN 0.156 nan 8.290 nan 0.000 0.522 95 N N 0.693 119.373 118.700 -0.034 0.000 2.430 95 N HA 0.447 5.190 4.740 0.005 0.000 0.298 95 N C 0.008 175.416 175.510 -0.171 0.000 1.130 95 N CA -0.638 52.370 53.050 -0.069 0.000 0.894 95 N CB 0.979 39.441 38.487 -0.040 0.000 1.209 95 N HN 0.210 nan 8.380 nan 0.000 0.503 96 E N 0.838 120.964 120.200 -0.125 0.000 2.392 96 E HA 0.034 4.388 4.350 0.005 0.000 0.264 96 E C -0.296 176.188 176.600 -0.193 0.000 1.024 96 E CA 0.225 56.554 56.400 -0.119 0.000 0.903 96 E CB 0.374 30.047 29.700 -0.045 0.000 0.963 96 E HN 0.361 nan 8.360 nan 0.000 0.432 97 Y N 1.425 121.686 120.300 -0.065 0.000 2.578 97 Y HA -0.062 4.491 4.550 0.005 0.000 0.339 97 Y C 1.279 177.058 175.900 -0.201 0.000 1.231 97 Y CA 0.502 58.529 58.100 -0.121 0.000 1.461 97 Y CB 0.496 38.901 38.460 -0.090 0.000 1.323 97 Y HN 0.180 nan 8.280 nan 0.000 0.590 98 Q N 2.103 121.737 119.800 -0.277 0.000 2.214 98 Q HA 0.337 4.680 4.340 0.005 0.000 0.251 98 Q C -1.478 174.295 176.000 -0.378 0.000 0.936 98 Q CA -0.768 54.711 55.803 -0.539 0.000 0.894 98 Q CB 2.280 30.263 28.738 -1.257 0.000 1.252 98 Q HN 0.746 nan 8.270 nan 0.000 0.448 99 Y N 0.610 120.769 120.300 -0.234 0.000 2.479 99 Y HA 0.518 5.070 4.550 0.003 0.000 0.338 99 Y C -1.613 174.342 175.900 0.091 0.000 1.055 99 Y CA -0.546 57.545 58.100 -0.014 0.000 1.023 99 Y CB 1.601 40.038 38.460 -0.038 0.000 1.287 99 Y HN 0.619 nan 8.280 nan 0.000 0.447 100 M N 5.068 124.377 119.600 -0.485 0.000 2.267 100 M HA 0.430 4.913 4.480 0.005 0.000 0.289 100 M C -1.286 174.621 176.300 -0.656 0.000 1.043 100 M CA -0.593 54.459 55.300 -0.413 0.000 0.928 100 M CB 2.247 34.796 32.600 -0.084 0.000 1.613 100 M HN 0.638 nan 8.290 nan 0.000 0.450 101 S N 5.070 120.470 115.700 -0.500 0.000 2.750 101 S HA 0.604 5.077 4.470 0.005 0.000 0.276 101 S C -2.739 171.802 174.600 -0.098 0.000 1.165 101 S CA -1.119 56.908 58.200 -0.287 0.000 1.047 101 S CB 1.415 64.484 63.200 -0.219 0.000 1.056 101 S HN 0.418 nan 8.310 nan 0.000 0.481 102 P HA 0.278 nan 4.420 nan 0.000 0.271 102 P C 0.411 177.643 177.300 -0.112 0.000 1.216 102 P CA -0.014 63.045 63.100 -0.069 0.000 0.776 102 P CB 0.437 32.118 31.700 -0.032 0.000 0.881 103 G N 1.656 110.382 108.800 -0.122 0.000 2.562 103 G HA2 0.134 4.098 3.960 0.005 0.000 0.275 103 G HA3 0.134 4.098 3.960 0.005 0.000 0.275 103 G C 0.330 175.148 174.900 -0.137 0.000 1.196 103 G CA -0.379 44.640 45.100 -0.135 0.000 0.908 103 G HN 0.338 nan 8.290 nan 0.000 0.524 104 D N -0.460 119.825 120.400 -0.191 0.000 2.216 104 D HA 0.001 4.644 4.640 0.005 0.000 0.208 104 D C 2.147 178.292 176.300 -0.260 0.000 0.960 104 D CA 0.774 54.646 54.000 -0.214 0.000 0.861 104 D CB 0.350 41.001 40.800 -0.249 0.000 0.985 104 D HN 0.375 nan 8.370 nan 0.000 0.493 105 K N 0.088 120.271 120.400 -0.361 0.000 2.356 105 K HA 0.276 4.599 4.320 0.005 0.000 0.195 105 K C 1.146 177.649 176.600 -0.162 0.000 1.037 105 K CA 0.236 56.289 56.287 -0.389 0.000 1.014 105 K CB 1.585 33.582 32.500 -0.838 0.000 0.815 105 K HN 0.056 nan 8.250 nan 0.000 0.507 106 G N -0.349 108.392 108.800 -0.099 0.000 2.561 106 G HA2 0.079 4.042 3.960 0.005 0.000 0.310 106 G HA3 0.079 4.042 3.960 0.005 0.000 0.310 106 G C 0.325 175.205 174.900 -0.033 0.000 1.292 106 G CA -0.482 44.603 45.100 -0.025 0.000 0.811 106 G HN -0.190 nan 8.290 nan 0.000 0.482 107 T N 0.262 114.811 114.554 -0.007 0.000 2.652 107 T HA -0.040 4.313 4.350 0.005 0.000 0.267 107 T C 1.247 175.904 174.700 -0.072 0.000 1.039 107 T CA 1.976 64.073 62.100 -0.005 0.000 1.153 107 T CB -0.589 68.315 68.868 0.059 0.000 0.863 107 T HN 0.682 nan 8.240 nan 0.000 0.428 108 I N -0.750 119.747 120.570 -0.122 0.000 2.608 108 I HA 0.631 4.805 4.170 0.005 0.000 0.295 108 I C -1.859 174.234 176.117 -0.041 0.000 1.049 108 I CA -1.256 59.930 61.300 -0.190 0.000 1.063 108 I CB 2.342 40.147 38.000 -0.326 0.000 1.248 108 I HN -0.243 nan 8.210 nan 0.000 0.424 109 D N 6.973 127.366 120.400 -0.013 0.000 2.256 109 D HA 0.652 5.295 4.640 0.005 0.000 0.240 109 D C -0.539 176.028 176.300 0.445 0.000 1.062 109 D CA 0.087 54.260 54.000 0.288 0.000 0.832 109 D CB 2.575 43.526 40.800 0.251 0.000 1.135 109 D HN 0.498 nan 8.370 nan 0.000 0.484 110 I N 2.909 123.791 120.570 0.520 0.000 2.466 110 I HA 0.531 4.704 4.170 0.005 0.000 0.289 110 I C -0.741 175.627 176.117 0.419 0.000 1.026 110 I CA -1.003 60.532 61.300 0.392 0.000 1.078 110 I CB 0.939 39.044 38.000 0.174 0.000 1.249 110 I HN 0.266 nan 8.210 nan 0.000 0.429 111 F N 2.200 122.258 119.950 0.180 0.000 2.719 111 F HA 0.684 5.213 4.527 0.005 0.000 0.309 111 F C -0.867 175.095 175.800 0.269 0.000 1.138 111 F CA -0.865 57.215 58.000 0.133 0.000 0.943 111 F CB 1.680 40.780 39.000 0.166 0.000 1.304 111 F HN 0.282 nan 8.300 nan 0.000 0.445 112 T N 1.587 116.347 114.554 0.342 0.000 2.855 112 T HA 0.518 4.871 4.350 0.005 0.000 0.281 112 T C 0.109 174.944 174.700 0.225 0.000 1.007 112 T CA -0.702 61.512 62.100 0.190 0.000 1.009 112 T CB 1.271 70.251 68.868 0.188 0.000 0.983 112 T HN 0.782 nan 8.240 nan 0.000 0.455 113 L N 3.696 124.998 121.223 0.132 0.000 2.591 113 L HA 0.364 4.707 4.340 0.005 0.000 0.228 113 L C 1.541 178.345 176.870 -0.110 0.000 1.133 113 L CA 0.190 55.089 54.840 0.098 0.000 0.880 113 L CB -0.946 41.175 42.059 0.104 0.000 1.033 113 L HN 1.090 nan 8.230 nan 0.000 0.450 114 G N -0.173 108.473 108.800 -0.257 0.000 2.725 114 G HA2 -0.262 3.701 3.960 0.005 0.000 0.220 114 G HA3 -0.262 3.701 3.960 0.005 0.000 0.220 114 G C 0.732 174.925 174.900 -1.178 0.000 1.357 114 G CA -0.174 44.444 45.100 -0.802 0.000 0.866 114 G HN 0.154 nan 8.290 nan 0.000 0.548 115 A N -1.464 120.377 122.820 -1.633 0.000 1.997 115 A HA -0.019 4.304 4.320 0.005 0.000 0.221 115 A C 1.838 179.058 177.584 -0.607 0.000 1.172 115 A CA 2.812 53.955 52.037 -1.490 0.000 0.645 115 A CB -0.273 18.212 19.000 -0.857 0.000 0.813 115 A HN 0.684 nan 8.150 nan 0.000 0.454 116 D N -2.203 117.957 120.400 -0.400 0.000 2.398 116 D HA 0.287 4.930 4.640 0.005 0.000 0.210 116 D C 1.180 177.397 176.300 -0.139 0.000 1.094 116 D CA 0.924 54.802 54.000 -0.203 0.000 0.839 116 D CB 0.204 40.917 40.800 -0.146 0.000 0.963 116 D HN 0.560 nan 8.370 nan 0.000 0.506 117 G N 1.605 110.311 108.800 -0.157 0.000 2.246 117 G HA2 -0.240 3.724 3.960 0.005 0.000 0.273 117 G HA3 -0.240 3.724 3.960 0.005 0.000 0.273 117 G C 0.069 174.946 174.900 -0.038 0.000 1.055 117 G CA 0.138 45.191 45.100 -0.079 0.000 0.851 117 G HN 0.167 nan 8.290 nan 0.000 0.500 118 Q N -0.570 119.204 119.800 -0.044 0.000 2.421 118 Q HA 0.404 4.747 4.340 0.005 0.000 0.280 118 Q C -0.027 175.979 176.000 0.009 0.000 1.085 118 Q CA -0.781 55.015 55.803 -0.011 0.000 0.807 118 Q CB 1.411 30.133 28.738 -0.028 0.000 1.405 118 Q HN 0.592 nan 8.270 nan 0.000 0.419 119 E N 0.333 120.552 120.200 0.031 0.000 2.398 119 E HA 0.395 4.748 4.350 0.005 0.000 0.263 119 E C 0.619 177.235 176.600 0.026 0.000 1.046 119 E CA 0.663 57.090 56.400 0.044 0.000 0.908 119 E CB 0.434 30.152 29.700 0.031 0.000 0.963 119 E HN 0.802 nan 8.360 nan 0.000 0.431 120 G N 1.697 110.524 108.800 0.044 0.000 2.552 120 G HA2 -0.020 3.943 3.960 0.005 0.000 0.265 120 G HA3 -0.020 3.943 3.960 0.005 0.000 0.265 120 G C 0.438 175.356 174.900 0.032 0.000 1.234 120 G CA -0.354 44.773 45.100 0.045 0.000 0.944 120 G HN 1.332 nan 8.290 nan 0.000 0.568 121 G N -1.824 106.992 108.800 0.026 0.000 2.829 121 G HA2 0.358 4.321 3.960 0.005 0.000 0.628 121 G HA3 0.358 4.321 3.960 0.005 0.000 0.628 121 G C -0.398 174.528 174.900 0.043 0.000 1.412 121 G CA 1.127 46.237 45.100 0.016 0.000 0.864 121 G HN 1.602 nan 8.290 nan 0.000 0.544 122 E N -0.801 119.421 120.200 0.038 0.000 2.412 122 E HA 0.755 5.108 4.350 0.005 0.000 0.255 122 E C 1.160 177.797 176.600 0.062 0.000 0.933 122 E CA 0.682 57.123 56.400 0.068 0.000 0.823 122 E CB 0.821 30.553 29.700 0.054 0.000 1.352 122 E HN 2.152 nan 8.360 nan 0.000 0.406 123 G N 0.541 109.399 108.800 0.096 0.000 2.622 123 G HA2 -0.363 3.601 3.960 0.005 0.000 0.307 123 G HA3 -0.363 3.601 3.960 0.005 0.000 0.307 123 G C 1.020 175.981 174.900 0.102 0.000 1.226 123 G CA 1.117 46.276 45.100 0.098 0.000 0.997 123 G HN 0.849 nan 8.290 nan 0.000 0.551 124 A N -0.213 122.645 122.820 0.064 0.000 2.067 124 A HA 0.523 4.846 4.320 0.005 0.000 0.217 124 A C 2.734 180.209 177.584 -0.181 0.000 1.156 124 A CA 2.392 54.460 52.037 0.051 0.000 0.683 124 A CB -0.600 18.461 19.000 0.102 0.000 0.808 124 A HN 2.138 nan 8.150 nan 0.000 0.455 125 A N -0.300 122.429 122.820 -0.151 0.000 2.167 125 A HA 0.538 4.862 4.320 0.005 0.000 0.214 125 A C 1.386 178.886 177.584 -0.140 0.000 1.151 125 A CA 0.634 52.543 52.037 -0.213 0.000 0.735 125 A CB -0.810 18.114 19.000 -0.127 0.000 0.802 125 A HN 0.961 nan 8.150 nan 0.000 0.467 126 A N 1.095 123.891 122.820 -0.040 0.000 2.540 126 A HA 0.346 4.669 4.320 0.005 0.000 0.239 126 A C -0.620 176.948 177.584 -0.025 0.000 1.061 126 A CA -0.208 51.865 52.037 0.061 0.000 0.758 126 A CB -0.088 19.069 19.000 0.261 0.000 0.991 126 A HN 0.390 nan 8.150 nan 0.000 0.502 127 D N 0.937 121.374 120.400 0.061 0.000 2.389 127 D HA 0.429 5.072 4.640 0.005 0.000 0.247 127 D C -0.156 176.087 176.300 -0.095 0.000 1.128 127 D CA 0.773 54.809 54.000 0.061 0.000 0.884 127 D CB 0.647 41.570 40.800 0.205 0.000 1.194 127 D HN 0.382 nan 8.370 nan 0.000 0.441 128 I N 1.393 121.839 120.570 -0.207 0.000 2.468 128 I HA 0.508 4.682 4.170 0.005 0.000 0.285 128 I C 0.558 176.453 176.117 -0.370 0.000 1.039 128 I CA -0.575 60.462 61.300 -0.438 0.000 1.074 128 I CB 1.935 39.605 38.000 -0.550 0.000 1.228 128 I HN 0.304 nan 8.210 nan 0.000 0.436 129 G N 3.278 111.585 108.800 -0.823 0.000 2.730 129 G HA2 0.223 4.186 3.960 0.005 0.000 0.289 129 G HA3 0.223 4.186 3.960 0.005 0.000 0.289 129 G C 0.468 174.902 174.900 -0.777 0.000 1.341 129 G CA -0.582 43.877 45.100 -1.068 0.000 0.932 129 G HN 0.590 nan 8.290 nan 0.000 0.481 130 N N -1.058 117.435 118.700 -0.344 0.000 2.453 130 N HA -0.104 4.639 4.740 0.005 0.000 0.183 130 N C 1.722 177.233 175.510 0.001 0.000 1.041 130 N CA 1.761 54.755 53.050 -0.093 0.000 0.900 130 N CB -0.449 38.062 38.487 0.040 0.000 0.961 130 N HN 0.800 nan 8.380 nan 0.000 0.443 131 W N 1.860 123.189 121.300 0.049 0.000 2.518 131 W HA 0.164 4.826 4.660 0.004 0.000 0.273 131 W C 0.391 176.944 176.519 0.058 0.000 1.247 131 W CA 0.637 58.002 57.345 0.034 0.000 1.288 131 W CB -0.630 28.832 29.460 0.003 0.000 1.107 131 W HN 0.060 nan 8.180 nan 0.000 0.586 132 N N 0.475 118.977 118.700 -0.330 0.000 2.497 132 N HA 0.089 4.832 4.740 0.005 0.000 0.284 132 N C 0.637 176.171 175.510 0.040 0.000 1.459 132 N CA -0.240 52.769 53.050 -0.068 0.000 0.899 132 N CB -1.000 37.507 38.487 0.033 0.000 1.316 132 N HN 0.254 nan 8.380 nan 0.000 0.500 133 M N -0.226 119.371 119.600 -0.004 0.000 2.460 133 M HA -0.044 4.439 4.480 0.005 0.000 0.263 133 M C 1.289 177.653 176.300 0.107 0.000 1.071 133 M CA 1.176 56.522 55.300 0.077 0.000 1.096 133 M CB -0.015 32.588 32.600 0.005 0.000 1.408 133 M HN 0.101 nan 8.290 nan 0.000 0.463 134 Q N 0.610 120.441 119.800 0.052 0.000 2.119 134 Q HA -0.133 4.210 4.340 0.005 0.000 0.201 134 Q C 1.381 177.362 176.000 -0.032 0.000 0.972 134 Q CA 1.336 57.150 55.803 0.017 0.000 0.847 134 Q CB -0.567 28.176 28.738 0.008 0.000 0.903 134 Q HN 0.516 nan 8.270 nan 0.000 0.433 135 D N 0.366 120.697 120.400 -0.114 0.000 2.123 135 D HA -0.143 4.500 4.640 0.005 0.000 0.196 135 D C 0.742 176.787 176.300 -0.426 0.000 0.992 135 D CA 1.058 54.836 54.000 -0.370 0.000 0.833 135 D CB -0.289 40.081 40.800 -0.716 0.000 0.954 135 D HN 0.276 nan 8.370 nan 0.000 0.455 136 F N 0.121 120.066 119.950 -0.008 0.000 2.819 136 F HA 0.310 4.840 4.527 0.005 0.000 0.294 136 F C 1.056 176.856 175.800 0.001 0.000 1.166 136 F CA -0.603 57.399 58.000 0.002 0.000 1.374 136 F CB -0.075 38.928 39.000 0.005 0.000 0.956 136 F HN -0.239 nan 8.300 nan 0.000 0.509 137 Q N 0.000 119.857 119.800 0.095 0.000 2.315 137 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 137 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 137 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481