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 3fe7_1_A DATA FIRST_RESID 26 DATA SEQUENCE QVRPKLPLLK ILHAAGAQGE MFTVKEVMHY LGQYIMVKQL YDQQEQHMVY DATA SEQUENCE CGGDLLGELL GRQSFSVKDP SPLYDMLRKN LVT 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.024 176.000 0.040 0.000 1.003 26 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 26 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 27 V N -1.744 118.213 119.914 0.071 0.000 3.040 27 V HA 0.793 4.923 4.120 0.017 0.000 0.312 27 V C -0.784 175.372 176.094 0.104 0.000 1.115 27 V CA -1.060 61.285 62.300 0.075 0.000 0.998 27 V CB 2.600 34.470 31.823 0.078 0.000 1.042 27 V HN 0.700 nan 8.190 nan 0.000 0.433 28 R N 2.373 122.921 120.500 0.079 0.000 2.388 28 R HA 0.525 4.875 4.340 0.017 0.000 0.314 28 R C -2.875 173.472 176.300 0.080 0.000 0.959 28 R CA -1.694 54.459 56.100 0.089 0.000 0.851 28 R CB 2.131 32.455 30.300 0.040 0.000 1.168 28 R HN 0.556 nan 8.270 nan 0.000 0.472 29 P HA 0.016 nan 4.420 nan 0.000 0.271 29 P C -0.469 176.836 177.300 0.008 0.000 1.218 29 P CA -0.159 62.962 63.100 0.036 0.000 0.780 29 P CB 0.715 32.416 31.700 0.001 0.000 0.901 30 K N 1.313 121.705 120.400 -0.013 0.000 2.187 30 K HA 0.048 4.378 4.320 0.017 0.000 0.247 30 K C 1.175 177.752 176.600 -0.039 0.000 1.019 30 K CA -0.572 55.703 56.287 -0.020 0.000 0.893 30 K CB 0.021 32.509 32.500 -0.021 0.000 1.025 30 K HN 0.266 nan 8.250 nan 0.000 0.500 31 L N 3.036 124.239 121.223 -0.032 0.000 2.017 31 L HA -0.085 4.265 4.340 0.017 0.000 0.208 31 L C -1.121 175.711 176.870 -0.063 0.000 1.073 31 L CA 1.765 56.581 54.840 -0.041 0.000 0.745 31 L CB -1.024 41.024 42.059 -0.018 0.000 0.894 31 L HN 0.552 nan 8.230 nan 0.000 0.432 32 P HA -0.187 nan 4.420 nan 0.000 0.215 32 P C 1.921 179.152 177.300 -0.114 0.000 1.153 32 P CA 1.212 64.272 63.100 -0.068 0.000 0.853 32 P CB -0.107 31.562 31.700 -0.052 0.000 0.788 33 L N -1.000 120.151 121.223 -0.119 0.000 2.056 33 L HA -0.105 4.245 4.340 0.017 0.000 0.207 33 L C 2.139 178.883 176.870 -0.210 0.000 1.078 33 L CA 1.646 56.390 54.840 -0.161 0.000 0.749 33 L CB -1.558 40.427 42.059 -0.124 0.000 0.901 33 L HN -0.143 nan 8.230 nan 0.000 0.433 34 L N -0.302 120.803 121.223 -0.197 0.000 2.042 34 L HA -0.227 4.123 4.340 0.017 0.000 0.210 34 L C 2.469 179.080 176.870 -0.431 0.000 1.076 34 L CA 1.823 56.472 54.840 -0.319 0.000 0.749 34 L CB -0.666 41.242 42.059 -0.251 0.000 0.893 34 L HN 0.267 nan 8.230 nan 0.000 0.432 35 K N -0.637 119.619 120.400 -0.241 0.000 2.097 35 K HA -0.150 4.180 4.320 0.017 0.000 0.206 35 K C 2.113 178.647 176.600 -0.110 0.000 1.049 35 K CA 1.746 57.958 56.287 -0.126 0.000 0.933 35 K CB -0.300 32.174 32.500 -0.044 0.000 0.717 35 K HN 0.363 nan 8.250 nan 0.000 0.442 36 I N 1.326 121.762 120.570 -0.224 0.000 2.179 36 I HA -0.313 3.867 4.170 0.017 0.000 0.242 36 I C 2.220 178.190 176.117 -0.245 0.000 1.088 36 I CA 1.316 62.367 61.300 -0.415 0.000 1.357 36 I CB -0.281 37.302 38.000 -0.695 0.000 1.051 36 I HN 0.123 nan 8.210 nan 0.000 0.409 37 L N -0.481 120.594 121.223 -0.247 0.000 2.046 37 L HA -0.245 4.105 4.340 0.017 0.000 0.208 37 L C 2.532 179.356 176.870 -0.077 0.000 1.077 37 L CA 1.626 56.348 54.840 -0.196 0.000 0.747 37 L CB -1.078 40.744 42.059 -0.395 0.000 0.896 37 L HN 0.338 nan 8.230 nan 0.000 0.432 38 H N -0.395 118.619 119.070 -0.094 0.000 2.387 38 H HA -0.104 4.462 4.556 0.017 0.000 0.299 38 H C 2.324 177.658 175.328 0.010 0.000 1.090 38 H CA 0.651 56.670 56.048 -0.049 0.000 1.332 38 H CB 0.095 29.853 29.762 -0.007 0.000 1.386 38 H HN 0.396 nan 8.280 nan 0.000 0.516 39 A N 0.896 123.833 122.820 0.195 0.000 2.070 39 A HA -0.028 4.302 4.320 0.017 0.000 0.220 39 A C 2.267 179.983 177.584 0.221 0.000 1.159 39 A CA 1.258 53.423 52.037 0.213 0.000 0.656 39 A CB -0.392 18.789 19.000 0.302 0.000 0.800 39 A HN 0.457 nan 8.150 nan 0.000 0.453 40 A N -2.266 120.700 122.820 0.244 0.000 2.308 40 A HA 0.461 4.790 4.320 0.017 0.000 0.217 40 A C 1.586 179.322 177.584 0.253 0.000 1.216 40 A CA 1.059 53.257 52.037 0.269 0.000 0.864 40 A CB -0.523 18.696 19.000 0.365 0.000 0.902 40 A HN 1.732 nan 8.150 nan 0.000 0.499 41 G N -1.900 106.968 108.800 0.112 0.000 2.184 41 G HA2 0.140 4.109 3.960 0.017 0.000 0.206 41 G HA3 0.140 4.109 3.960 0.017 0.000 0.206 41 G C 0.486 175.271 174.900 -0.193 0.000 0.995 41 G CA 0.061 45.202 45.100 0.067 0.000 0.651 41 G HN 1.500 nan 8.290 nan 0.000 0.511 42 A N -0.114 122.350 122.820 -0.594 0.000 2.425 42 A HA 0.662 4.992 4.320 0.017 0.000 0.242 42 A C 0.405 177.954 177.584 -0.058 0.000 1.077 42 A CA 0.645 52.248 52.037 -0.723 0.000 0.781 42 A CB 0.308 18.808 19.000 -0.833 0.000 1.020 42 A HN 0.555 nan 8.150 nan 0.000 0.494 43 Q N 0.015 119.865 119.800 0.083 0.000 2.375 43 Q HA 0.591 4.941 4.340 0.017 0.000 0.271 43 Q C 0.237 176.309 176.000 0.120 0.000 1.074 43 Q CA -0.084 55.742 55.803 0.038 0.000 0.808 43 Q CB 2.210 30.938 28.738 -0.017 0.000 1.327 43 Q HN 1.832 nan 8.270 nan 0.000 0.441 44 G N 1.228 110.068 108.800 0.066 0.000 2.660 44 G HA2 -0.249 3.721 3.960 0.017 0.000 0.215 44 G HA3 -0.249 3.721 3.960 0.017 0.000 0.215 44 G C -0.186 174.766 174.900 0.086 0.000 1.345 44 G CA -0.093 45.001 45.100 -0.010 0.000 0.877 44 G HN 0.699 nan 8.290 nan 0.000 0.549 45 E N -0.971 119.137 120.200 -0.153 0.000 2.508 45 E HA 0.262 4.622 4.350 0.017 0.000 0.217 45 E C 0.949 177.440 176.600 -0.182 0.000 0.896 45 E CA 0.053 56.429 56.400 -0.040 0.000 1.118 45 E CB 0.798 30.500 29.700 0.004 0.000 1.133 45 E HN 0.476 nan 8.360 nan 0.000 0.526 46 M N 0.904 120.186 119.600 -0.531 0.000 2.321 46 M HA 0.478 4.968 4.480 0.017 0.000 0.315 46 M C -1.763 174.110 176.300 -0.710 0.000 1.052 46 M CA -0.504 54.567 55.300 -0.380 0.000 0.936 46 M CB 1.204 33.683 32.600 -0.202 0.000 1.639 46 M HN -0.185 nan 8.290 nan 0.000 0.433 47 F N 0.246 120.216 119.950 0.033 0.000 2.643 47 F HA 0.552 5.089 4.527 0.018 0.000 0.314 47 F C 0.306 176.132 175.800 0.042 0.000 1.096 47 F CA -0.662 57.369 58.000 0.052 0.000 0.953 47 F CB 2.042 41.086 39.000 0.073 0.000 1.345 47 F HN 0.587 nan 8.300 nan 0.000 0.468 48 T N -1.718 112.988 114.554 0.252 0.000 2.849 48 T HA 0.323 4.683 4.350 0.017 0.000 0.284 48 T C 0.924 175.717 174.700 0.155 0.000 1.004 48 T CA -0.677 61.515 62.100 0.153 0.000 1.021 48 T CB 1.221 70.154 68.868 0.107 0.000 1.013 48 T HN 0.357 nan 8.240 nan 0.000 0.527 49 V N 1.510 121.479 119.914 0.092 0.000 2.407 49 V HA -0.139 3.991 4.120 0.017 0.000 0.248 49 V C 2.850 178.987 176.094 0.071 0.000 1.055 49 V CA 2.142 64.482 62.300 0.067 0.000 1.049 49 V CB -0.969 30.869 31.823 0.025 0.000 0.662 49 V HN 1.020 nan 8.190 nan 0.000 0.455 50 K N 0.158 120.600 120.400 0.069 0.000 2.074 50 K HA -0.263 4.067 4.320 0.017 0.000 0.209 50 K C 2.129 178.788 176.600 0.097 0.000 1.048 50 K CA 2.107 58.435 56.287 0.067 0.000 0.926 50 K CB -0.138 32.390 32.500 0.047 0.000 0.713 50 K HN 0.581 nan 8.250 nan 0.000 0.444 51 E N -0.152 120.131 120.200 0.139 0.000 2.077 51 E HA -0.156 4.204 4.350 0.017 0.000 0.193 51 E C 1.980 178.692 176.600 0.186 0.000 0.989 51 E CA 1.277 57.804 56.400 0.212 0.000 0.800 51 E CB 0.093 30.017 29.700 0.373 0.000 0.746 51 E HN 0.101 nan 8.360 nan 0.000 0.452 52 V N 1.230 121.197 119.914 0.089 0.000 2.295 52 V HA -0.288 3.842 4.120 0.017 0.000 0.246 52 V C 2.305 178.420 176.094 0.035 0.000 1.049 52 V CA 1.408 63.699 62.300 -0.016 0.000 1.024 52 V CB -0.346 31.463 31.823 -0.023 0.000 0.648 52 V HN 0.349 nan 8.190 nan 0.000 0.447 53 M N -0.494 119.144 119.600 0.063 0.000 2.117 53 M HA -0.189 4.301 4.480 0.017 0.000 0.262 53 M C 2.233 178.559 176.300 0.044 0.000 1.065 53 M CA 2.161 57.500 55.300 0.065 0.000 1.114 53 M CB -1.474 31.176 32.600 0.083 0.000 1.361 53 M HN 0.569 nan 8.290 nan 0.000 0.408 54 H N -0.283 118.753 119.070 -0.056 0.000 2.319 54 H HA -0.199 4.368 4.556 0.018 0.000 0.299 54 H C 1.647 176.844 175.328 -0.218 0.000 1.092 54 H CA 2.250 58.195 56.048 -0.171 0.000 1.302 54 H CB -0.230 29.355 29.762 -0.295 0.000 1.373 54 H HN 0.305 nan 8.280 nan 0.000 0.497 55 Y N -0.198 120.086 120.300 -0.027 0.000 2.373 55 Y HA -0.035 4.524 4.550 0.015 0.000 0.293 55 Y C 2.441 178.309 175.900 -0.054 0.000 1.129 55 Y CA 0.686 58.741 58.100 -0.075 0.000 1.226 55 Y CB -0.174 38.255 38.460 -0.050 0.000 1.000 55 Y HN 0.200 nan 8.280 nan 0.000 0.549 56 L N -1.059 120.202 121.223 0.063 0.000 2.046 56 L HA -0.182 4.168 4.340 0.017 0.000 0.208 56 L C 2.655 179.589 176.870 0.107 0.000 1.077 56 L CA 1.444 56.328 54.840 0.074 0.000 0.747 56 L CB -1.009 41.074 42.059 0.040 0.000 0.896 56 L HN 0.314 nan 8.230 nan 0.000 0.432 57 G N -1.200 107.604 108.800 0.006 0.000 2.418 57 G HA2 -0.244 3.726 3.960 0.017 0.000 0.217 57 G HA3 -0.244 3.726 3.960 0.017 0.000 0.217 57 G C 1.492 176.370 174.900 -0.036 0.000 1.158 57 G CA 0.237 45.321 45.100 -0.026 0.000 0.771 57 G HN 0.268 nan 8.290 nan 0.000 0.545 58 Q N -0.556 119.176 119.800 -0.113 0.000 2.170 58 Q HA -0.101 4.249 4.340 0.017 0.000 0.203 58 Q C 2.135 178.195 176.000 0.101 0.000 0.976 58 Q CA 0.992 56.767 55.803 -0.046 0.000 0.858 58 Q CB -0.482 28.215 28.738 -0.070 0.000 0.907 58 Q HN 0.695 nan 8.270 nan 0.000 0.433 59 Y N 1.032 121.355 120.300 0.038 0.000 2.145 59 Y HA -0.176 4.379 4.550 0.008 0.000 0.286 59 Y C 2.091 178.031 175.900 0.067 0.000 1.145 59 Y CA 1.250 59.385 58.100 0.059 0.000 1.148 59 Y CB -0.273 38.220 38.460 0.056 0.000 0.981 59 Y HN -0.010 nan 8.280 nan 0.000 0.507 60 I N -0.527 120.155 120.570 0.186 0.000 2.264 60 I HA -0.343 3.837 4.170 0.017 0.000 0.248 60 I C 2.370 178.550 176.117 0.106 0.000 1.111 60 I CA 1.642 63.020 61.300 0.130 0.000 1.382 60 I CB -0.304 37.807 38.000 0.186 0.000 1.060 60 I HN 0.372 nan 8.210 nan 0.000 0.418 61 M N 0.371 120.037 119.600 0.109 0.000 2.123 61 M HA -0.103 4.387 4.480 0.017 0.000 0.263 61 M C 2.152 178.476 176.300 0.039 0.000 1.069 61 M CA 1.838 57.229 55.300 0.153 0.000 1.133 61 M CB -0.376 32.276 32.600 0.087 0.000 1.356 61 M HN -0.031 nan 8.290 nan 0.000 0.415 62 V N 0.706 120.601 119.914 -0.033 0.000 2.332 62 V HA -0.265 3.865 4.120 0.017 0.000 0.248 62 V C 2.202 178.206 176.094 -0.150 0.000 1.055 62 V CA 1.652 63.905 62.300 -0.078 0.000 1.038 62 V CB -0.846 30.928 31.823 -0.080 0.000 0.651 62 V HN 0.398 nan 8.190 nan 0.000 0.450 63 K N -0.669 119.569 120.400 -0.269 0.000 2.444 63 K HA 0.099 4.429 4.320 0.017 0.000 0.193 63 K C 0.511 177.005 176.600 -0.177 0.000 1.024 63 K CA 0.003 56.125 56.287 -0.275 0.000 1.077 63 K CB -0.024 32.192 32.500 -0.474 0.000 0.833 63 K HN 0.504 nan 8.250 nan 0.000 0.517 64 Q N 0.311 120.021 119.800 -0.150 0.000 2.452 64 Q HA -0.187 4.163 4.340 0.017 0.000 0.318 64 Q C 0.539 176.394 176.000 -0.242 0.000 1.386 64 Q CA 0.482 56.147 55.803 -0.230 0.000 0.872 64 Q CB -2.130 26.475 28.738 -0.220 0.000 1.151 64 Q HN 0.348 nan 8.270 nan 0.000 0.417 65 L N -0.918 120.227 121.223 -0.130 0.000 2.477 65 L HA 0.036 4.386 4.340 0.017 0.000 0.220 65 L C 1.117 177.980 176.870 -0.011 0.000 1.106 65 L CA 0.169 54.982 54.840 -0.045 0.000 0.851 65 L CB -0.155 41.922 42.059 0.031 0.000 0.994 65 L HN 0.372 nan 8.230 nan 0.000 0.462 66 Y N -1.386 118.895 120.300 -0.033 0.000 2.300 66 Y HA 0.373 4.934 4.550 0.018 0.000 0.328 66 Y C 0.122 176.026 175.900 0.006 0.000 1.270 66 Y CA -1.659 56.411 58.100 -0.049 0.000 1.352 66 Y CB 0.113 38.524 38.460 -0.082 0.000 1.286 66 Y HN -0.155 nan 8.280 nan 0.000 0.536 67 D N 2.393 122.888 120.400 0.158 0.000 2.325 67 D HA 0.023 4.672 4.640 0.017 0.000 0.251 67 D C 0.642 177.006 176.300 0.107 0.000 1.196 67 D CA -0.033 54.012 54.000 0.075 0.000 0.866 67 D CB 1.117 42.002 40.800 0.143 0.000 1.101 67 D HN 0.699 nan 8.370 nan 0.000 0.476 68 Q N 2.322 122.113 119.800 -0.015 0.000 2.234 68 Q HA -0.161 4.189 4.340 0.017 0.000 0.206 68 Q C 0.804 176.847 176.000 0.072 0.000 0.980 68 Q CA 1.165 57.010 55.803 0.070 0.000 0.869 68 Q CB 0.242 28.966 28.738 -0.022 0.000 0.912 68 Q HN 0.611 nan 8.270 nan 0.000 0.436 69 Q N -0.277 119.539 119.800 0.027 0.000 2.319 69 Q HA 0.139 4.489 4.340 0.017 0.000 0.202 69 Q C -0.152 175.855 176.000 0.012 0.000 0.896 69 Q CA 0.180 55.993 55.803 0.016 0.000 0.942 69 Q CB 0.960 29.694 28.738 -0.006 0.000 1.083 69 Q HN 0.352 nan 8.270 nan 0.000 0.510 70 E N 0.519 120.723 120.200 0.006 0.000 2.829 70 E HA 0.107 4.467 4.350 0.017 0.000 0.350 70 E C -0.094 176.427 176.600 -0.132 0.000 1.119 70 E CA 0.124 56.482 56.400 -0.069 0.000 0.764 70 E CB 0.433 30.068 29.700 -0.109 0.000 1.576 70 E HN -0.023 nan 8.360 nan 0.000 0.379 71 Q N 0.436 120.214 119.800 -0.036 0.000 2.472 71 Q HA -0.085 4.265 4.340 0.017 0.000 0.208 71 Q C 0.977 176.939 176.000 -0.062 0.000 0.958 71 Q CA 0.893 56.698 55.803 0.003 0.000 0.932 71 Q CB -0.012 28.717 28.738 -0.015 0.000 1.007 71 Q HN 0.664 nan 8.270 nan 0.000 0.508 72 H N -2.277 116.763 119.070 -0.051 0.000 2.551 72 H HA 0.169 4.736 4.556 0.018 0.000 0.266 72 H C 0.385 175.612 175.328 -0.168 0.000 0.977 72 H CA -0.054 55.935 56.048 -0.099 0.000 1.163 72 H CB 0.161 29.879 29.762 -0.073 0.000 1.381 72 H HN -0.051 nan 8.280 nan 0.000 0.581 73 M N 2.094 121.410 119.600 -0.472 0.000 2.144 73 M HA 0.283 4.773 4.480 0.017 0.000 0.356 73 M C -0.921 175.114 176.300 -0.441 0.000 1.217 73 M CA -0.710 54.304 55.300 -0.476 0.000 1.087 73 M CB 1.888 34.239 32.600 -0.416 0.000 1.609 73 M HN 0.031 nan 8.290 nan 0.000 0.467 74 V N 5.200 124.684 119.914 -0.716 0.000 2.409 74 V HA 0.347 4.477 4.120 0.017 0.000 0.291 74 V C -1.158 174.569 176.094 -0.612 0.000 1.020 74 V CA -0.650 61.296 62.300 -0.590 0.000 0.848 74 V CB 1.345 32.637 31.823 -0.884 0.000 0.990 74 V HN 0.634 nan 8.190 nan 0.000 0.430 75 Y N 3.502 123.731 120.300 -0.118 0.000 2.491 75 Y HA 0.341 4.897 4.550 0.010 0.000 0.334 75 Y C 1.073 176.971 175.900 -0.003 0.000 0.969 75 Y CA -0.779 57.289 58.100 -0.053 0.000 1.241 75 Y CB 1.174 39.596 38.460 -0.063 0.000 1.105 75 Y HN 0.830 nan 8.280 nan 0.000 0.503 76 C N -0.816 118.566 119.300 0.137 0.000 3.104 76 C HA 0.527 4.997 4.460 0.017 0.000 0.284 76 C C 1.326 176.392 174.990 0.127 0.000 1.326 76 C CA -0.699 58.408 59.018 0.148 0.000 1.725 76 C CB -1.004 26.858 27.740 0.202 0.000 2.156 76 C HN 0.941 nan 8.230 nan 0.000 0.638 77 G N 0.423 109.296 108.800 0.121 0.000 2.353 77 G HA2 0.413 4.383 3.960 0.017 0.000 0.239 77 G HA3 0.413 4.383 3.960 0.017 0.000 0.239 77 G C 1.210 176.152 174.900 0.070 0.000 1.295 77 G CA 0.726 45.880 45.100 0.090 0.000 0.884 77 G HN 1.712 nan 8.290 nan 0.000 0.537 78 G N 1.214 110.049 108.800 0.058 0.000 2.184 78 G HA2 -0.270 3.700 3.960 0.017 0.000 0.264 78 G HA3 -0.270 3.700 3.960 0.017 0.000 0.264 78 G C 0.292 175.226 174.900 0.057 0.000 0.975 78 G CA 0.587 45.715 45.100 0.047 0.000 0.642 78 G HN 0.891 nan 8.290 nan 0.000 0.536 79 D N -0.453 119.994 120.400 0.080 0.000 2.228 79 D HA 0.439 5.089 4.640 0.017 0.000 0.247 79 D C 1.555 177.919 176.300 0.107 0.000 0.995 79 D CA -0.611 53.455 54.000 0.110 0.000 0.903 79 D CB 1.535 42.427 40.800 0.153 0.000 1.205 79 D HN 0.015 nan 8.370 nan 0.000 0.459 80 L N 4.171 125.462 121.223 0.114 0.000 2.081 80 L HA -0.192 4.158 4.340 0.017 0.000 0.212 80 L C 2.083 178.980 176.870 0.045 0.000 1.080 80 L CA 1.610 56.490 54.840 0.066 0.000 0.754 80 L CB -0.752 41.337 42.059 0.049 0.000 0.893 80 L HN 0.564 nan 8.230 nan 0.000 0.433 81 L N -0.244 121.034 121.223 0.092 0.000 2.046 81 L HA -0.039 4.311 4.340 0.017 0.000 0.208 81 L C 2.360 179.269 176.870 0.065 0.000 1.077 81 L CA 2.125 57.002 54.840 0.062 0.000 0.747 81 L CB -1.446 40.718 42.059 0.176 0.000 0.896 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 G N -1.327 107.532 108.800 0.099 0.000 2.422 82 G HA2 -0.317 3.653 3.960 0.017 0.000 0.218 82 G HA3 -0.317 3.653 3.960 0.017 0.000 0.218 82 G C 1.508 176.433 174.900 0.042 0.000 1.146 82 G CA 0.787 45.935 45.100 0.081 0.000 0.769 82 G HN 0.546 nan 8.290 nan 0.000 0.547 83 E N -0.121 120.099 120.200 0.034 0.000 2.077 83 E HA -0.043 4.317 4.350 0.017 0.000 0.193 83 E C 2.501 179.100 176.600 -0.002 0.000 0.989 83 E CA 0.552 56.961 56.400 0.016 0.000 0.800 83 E CB -0.179 29.531 29.700 0.016 0.000 0.746 83 E HN 0.447 nan 8.360 nan 0.000 0.452 84 L N 0.387 121.601 121.223 -0.015 0.000 2.093 84 L HA -0.154 4.196 4.340 0.017 0.000 0.208 84 L C 2.408 179.250 176.870 -0.046 0.000 1.085 84 L CA 0.693 55.512 54.840 -0.036 0.000 0.755 84 L CB -0.234 41.790 42.059 -0.058 0.000 0.904 84 L HN 0.257 nan 8.230 nan 0.000 0.435 85 L N -0.481 120.713 121.223 -0.048 0.000 2.240 85 L HA 0.037 4.387 4.340 0.017 0.000 0.211 85 L C 1.507 178.350 176.870 -0.044 0.000 1.106 85 L CA 0.716 55.511 54.840 -0.075 0.000 0.793 85 L CB -0.662 41.337 42.059 -0.099 0.000 0.927 85 L HN 0.487 nan 8.230 nan 0.000 0.446 86 G N 0.757 109.548 108.800 -0.016 0.000 2.176 86 G HA2 -0.236 3.734 3.960 0.017 0.000 0.252 86 G HA3 -0.236 3.734 3.960 0.017 0.000 0.252 86 G C 0.047 174.953 174.900 0.009 0.000 1.024 86 G CA -0.074 45.024 45.100 -0.003 0.000 0.755 86 G HN 0.247 nan 8.290 nan 0.000 0.507 87 R N -1.205 119.310 120.500 0.024 0.000 2.740 87 R HA 0.423 4.773 4.340 0.017 0.000 0.273 87 R C 0.501 176.845 176.300 0.074 0.000 0.998 87 R CA -0.885 55.243 56.100 0.047 0.000 0.900 87 R CB 1.061 31.394 30.300 0.056 0.000 1.223 87 R HN 0.130 nan 8.270 nan 0.000 0.466 88 Q N 0.172 120.019 119.800 0.077 0.000 2.354 88 Q HA 0.080 4.430 4.340 0.017 0.000 0.203 88 Q C 0.336 176.398 176.000 0.104 0.000 0.933 88 Q CA 0.719 56.581 55.803 0.097 0.000 0.901 88 Q CB 0.516 29.312 28.738 0.097 0.000 1.007 88 Q HN 0.701 nan 8.270 nan 0.000 0.495 89 S N -0.694 115.043 115.700 0.062 0.000 2.588 89 S HA 0.719 5.199 4.470 0.017 0.000 0.269 89 S C -0.905 173.720 174.600 0.041 0.000 1.157 89 S CA -1.024 57.123 58.200 -0.089 0.000 0.824 89 S CB 1.526 64.537 63.200 -0.314 0.000 1.126 89 S HN 0.210 nan 8.310 nan 0.000 0.464 90 F N -1.210 118.610 119.950 -0.217 0.000 2.686 90 F HA 0.870 5.403 4.527 0.011 0.000 0.311 90 F C -0.790 174.919 175.800 -0.152 0.000 1.128 90 F CA -0.778 57.133 58.000 -0.148 0.000 0.946 90 F CB 1.272 40.207 39.000 -0.109 0.000 1.336 90 F HN 0.752 nan 8.300 nan 0.000 0.457 91 S N 0.667 116.369 115.700 0.003 0.000 2.501 91 S HA 0.520 5.000 4.470 0.017 0.000 0.301 91 S C 0.398 175.059 174.600 0.101 0.000 1.096 91 S CA -0.537 57.651 58.200 -0.021 0.000 1.063 91 S CB 1.683 64.955 63.200 0.119 0.000 1.042 91 S HN 0.698 nan 8.310 nan 0.000 0.494 92 V N 5.648 125.584 119.914 0.036 0.000 2.867 92 V HA -0.082 4.048 4.120 0.017 0.000 0.260 92 V C 2.034 178.150 176.094 0.038 0.000 1.099 92 V CA 1.543 63.891 62.300 0.079 0.000 1.122 92 V CB -0.625 31.222 31.823 0.040 0.000 0.708 92 V HN 0.796 nan 8.190 nan 0.000 0.490 93 K N -0.038 120.365 120.400 0.005 0.000 2.418 93 K HA -0.010 4.320 4.320 0.017 0.000 0.195 93 K C 0.448 177.038 176.600 -0.017 0.000 1.035 93 K CA 0.605 56.862 56.287 -0.050 0.000 1.003 93 K CB 0.123 32.525 32.500 -0.163 0.000 0.793 93 K HN 0.334 nan 8.250 nan 0.000 0.494 94 D N 0.593 121.002 120.400 0.016 0.000 2.468 94 D HA 0.094 4.744 4.640 0.017 0.000 0.272 94 D C -2.189 174.094 176.300 -0.029 0.000 1.221 94 D CA -2.071 51.929 54.000 0.001 0.000 0.860 94 D CB 1.123 41.931 40.800 0.015 0.000 1.190 94 D HN -0.121 nan 8.370 nan 0.000 0.509 95 P HA -0.030 nan 4.420 nan 0.000 0.249 95 P C 1.177 178.127 177.300 -0.582 0.000 1.241 95 P CA 0.206 63.061 63.100 -0.409 0.000 0.781 95 P CB 0.114 31.394 31.700 -0.701 0.000 1.088 96 S N 1.581 117.118 115.700 -0.272 0.000 2.374 96 S HA -0.097 4.383 4.470 0.017 0.000 0.227 96 S C -0.298 174.209 174.600 -0.154 0.000 1.037 96 S CA 1.211 59.328 58.200 -0.139 0.000 1.024 96 S CB -2.484 60.700 63.200 -0.028 0.000 0.861 96 S HN 0.221 nan 8.310 nan 0.000 0.456 97 P HA 0.009 nan 4.420 nan 0.000 0.220 97 P C 1.730 178.855 177.300 -0.292 0.000 1.148 97 P CA 0.603 63.583 63.100 -0.201 0.000 0.803 97 P CB -0.158 31.427 31.700 -0.191 0.000 0.782 98 L N -1.049 119.882 121.223 -0.485 0.000 2.027 98 L HA -0.142 4.208 4.340 0.017 0.000 0.206 98 L C 2.566 179.346 176.870 -0.150 0.000 1.074 98 L CA 1.899 56.460 54.840 -0.464 0.000 0.745 98 L CB -1.353 40.316 42.059 -0.651 0.000 0.898 98 L HN -0.180 nan 8.230 nan 0.000 0.433 99 Y N -0.030 120.187 120.300 -0.138 0.000 2.242 99 Y HA -0.183 4.377 4.550 0.018 0.000 0.291 99 Y C 2.480 178.334 175.900 -0.076 0.000 1.137 99 Y CA 0.810 58.859 58.100 -0.086 0.000 1.181 99 Y CB -1.144 37.281 38.460 -0.058 0.000 0.989 99 Y HN 0.291 nan 8.280 nan 0.000 0.527 100 D N -0.537 119.904 120.400 0.069 0.000 2.104 100 D HA -0.203 4.447 4.640 0.017 0.000 0.194 100 D C 2.347 178.642 176.300 -0.009 0.000 0.994 100 D CA 1.147 55.156 54.000 0.016 0.000 0.830 100 D CB -0.386 40.406 40.800 -0.013 0.000 0.959 100 D HN 0.189 nan 8.370 nan 0.000 0.452 101 M N 0.464 120.040 119.600 -0.041 0.000 2.108 101 M HA -0.133 4.357 4.480 0.017 0.000 0.261 101 M C 2.060 178.341 176.300 -0.031 0.000 1.066 101 M CA 1.201 56.469 55.300 -0.053 0.000 1.107 101 M CB -0.492 32.050 32.600 -0.097 0.000 1.356 101 M HN 0.017 nan 8.290 nan 0.000 0.406 102 L N -0.609 120.609 121.223 -0.008 0.000 2.093 102 L HA -0.195 4.155 4.340 0.017 0.000 0.208 102 L C 2.613 179.483 176.870 -0.000 0.000 1.085 102 L CA 0.947 55.788 54.840 0.002 0.000 0.755 102 L CB -0.627 41.454 42.059 0.036 0.000 0.904 102 L HN 0.307 nan 8.230 nan 0.000 0.435 103 R N 0.288 120.791 120.500 0.005 0.000 2.120 103 R HA -0.144 4.206 4.340 0.017 0.000 0.234 103 R C 2.138 178.434 176.300 -0.007 0.000 1.123 103 R CA 1.134 57.232 56.100 -0.003 0.000 0.975 103 R CB -0.132 30.167 30.300 -0.001 0.000 0.866 103 R HN 0.392 nan 8.270 nan 0.000 0.446 104 K N -0.273 120.121 120.400 -0.010 0.000 2.305 104 K HA 0.040 4.370 4.320 0.017 0.000 0.199 104 K C 1.143 177.734 176.600 -0.015 0.000 1.047 104 K CA 0.608 56.888 56.287 -0.013 0.000 0.976 104 K CB 0.218 32.708 32.500 -0.016 0.000 0.765 104 K HN 0.184 nan 8.250 nan 0.000 0.474 105 N N 0.292 118.981 118.700 -0.018 0.000 2.184 105 N HA 0.127 4.876 4.740 0.017 0.000 0.206 105 N C -0.559 174.943 175.510 -0.014 0.000 1.151 105 N CA 0.135 53.172 53.050 -0.022 0.000 0.878 105 N CB 1.002 39.466 38.487 -0.038 0.000 1.014 105 N HN 0.031 nan 8.380 nan 0.000 0.512 106 L N 1.634 122.855 121.223 -0.005 0.000 2.325 106 L HA 0.461 4.811 4.340 0.017 0.000 0.281 106 L C -0.397 176.480 176.870 0.010 0.000 1.004 106 L CA -0.736 54.110 54.840 0.009 0.000 0.823 106 L CB 2.389 44.456 42.059 0.014 0.000 1.236 106 L HN -0.310 nan 8.230 nan 0.000 0.415 107 V N 2.327 122.251 119.914 0.017 0.000 2.383 107 V HA 0.344 4.474 4.120 0.017 0.000 0.275 107 V C 0.443 176.547 176.094 0.016 0.000 1.036 107 V CA -0.131 62.176 62.300 0.012 0.000 0.889 107 V CB 1.423 33.252 31.823 0.011 0.000 0.985 107 V HN 0.813 nan 8.190 nan 0.000 0.459 108 T N 0.000 114.560 114.554 0.010 0.000 3.816 108 T HA 0.000 4.360 4.350 0.017 0.000 0.228 108 T CA 0.000 62.106 62.100 0.009 0.000 1.349 108 T CB 0.000 68.871 68.868 0.005 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658