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 3frw_1_G DATA FIRST_RESID 6 DATA SEQUENCE RTEEVDHLFE AILCLKNKEE CYTFFEDVCT INELLSLSQR FEVAKXLTDK DATA SEQUENCE RTYLDISEKT GASTATISRV NRSLNYGNDG YEXVFSRXKE KE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.279 176.300 -0.035 0.000 0.893 6 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 6 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 7 T N 1.264 115.802 114.554 -0.027 0.000 2.759 7 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 7 T C 0.876 175.554 174.700 -0.036 0.000 1.042 7 T CA 2.085 64.168 62.100 -0.029 0.000 1.140 7 T CB -0.135 68.730 68.868 -0.004 0.000 0.864 7 T HN 0.221 nan 8.240 nan 0.000 0.455 8 E N 0.956 121.140 120.200 -0.027 0.000 2.153 8 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 8 E C 2.354 178.937 176.600 -0.029 0.000 0.988 8 E CA 0.869 57.253 56.400 -0.027 0.000 0.811 8 E CB -0.128 29.553 29.700 -0.032 0.000 0.746 8 E HN 0.455 nan 8.360 nan 0.000 0.466 9 E N 0.090 120.270 120.200 -0.034 0.000 2.076 9 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 9 E C 2.269 178.830 176.600 -0.064 0.000 0.979 9 E CA 0.582 56.974 56.400 -0.013 0.000 0.807 9 E CB -0.304 29.390 29.700 -0.011 0.000 0.761 9 E HN 0.154 nan 8.360 nan 0.000 0.454 10 V N 2.472 122.294 119.914 -0.154 0.000 2.343 10 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 10 V C 1.787 177.590 176.094 -0.485 0.000 1.051 10 V CA 1.999 64.074 62.300 -0.375 0.000 1.036 10 V CB -0.574 31.017 31.823 -0.386 0.000 0.654 10 V HN 0.096 nan 8.190 nan 0.000 0.451 11 D N -0.999 119.279 120.400 -0.204 0.000 2.133 11 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 11 D C 2.033 178.356 176.300 0.039 0.000 0.997 11 D CA 1.761 55.741 54.000 -0.033 0.000 0.840 11 D CB -0.392 40.425 40.800 0.029 0.000 0.947 11 D HN 0.651 nan 8.370 nan 0.000 0.452 12 H N -0.289 118.725 119.070 -0.094 0.000 2.321 12 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 12 H C 2.267 177.560 175.328 -0.058 0.000 1.087 12 H CA 0.805 56.817 56.048 -0.059 0.000 1.319 12 H CB -0.048 29.680 29.762 -0.055 0.000 1.379 12 H HN 0.050 nan 8.280 nan 0.000 0.501 13 L N 0.578 121.732 121.223 -0.116 0.000 2.013 13 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 13 L C 1.901 178.777 176.870 0.012 0.000 1.073 13 L CA 1.599 56.359 54.840 -0.133 0.000 0.753 13 L CB -0.886 41.079 42.059 -0.158 0.000 0.890 13 L HN 0.184 nan 8.230 nan 0.000 0.432 14 F N 0.161 120.104 119.950 -0.013 0.000 2.234 14 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 14 F C 2.527 178.292 175.800 -0.058 0.000 1.087 14 F CA 1.202 59.189 58.000 -0.022 0.000 1.340 14 F CB -1.075 37.925 39.000 -0.000 0.000 1.031 14 F HN 0.206 nan 8.300 nan 0.000 0.500 15 E N 0.196 120.477 120.200 0.135 0.000 2.077 15 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 15 E C 2.381 178.946 176.600 -0.059 0.000 0.989 15 E CA 1.345 57.774 56.400 0.048 0.000 0.800 15 E CB -0.379 29.368 29.700 0.078 0.000 0.746 15 E HN 0.248 nan 8.360 nan 0.000 0.452 16 A N 0.293 123.021 122.820 -0.154 0.000 1.877 16 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 16 A C 2.226 179.530 177.584 -0.467 0.000 1.186 16 A CA 1.301 53.120 52.037 -0.363 0.000 0.620 16 A CB -0.620 18.065 19.000 -0.525 0.000 0.822 16 A HN 0.250 nan 8.150 nan 0.000 0.443 17 I N -0.361 120.014 120.570 -0.325 0.000 2.286 17 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 17 I C 2.211 178.257 176.117 -0.118 0.000 1.115 17 I CA 0.974 62.143 61.300 -0.219 0.000 1.392 17 I CB -0.252 37.796 38.000 0.079 0.000 1.065 17 I HN 0.274 nan 8.210 nan 0.000 0.418 18 L N -0.411 120.766 121.223 -0.077 0.000 2.265 18 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 18 L C 2.392 179.216 176.870 -0.076 0.000 1.117 18 L CA 0.769 55.573 54.840 -0.060 0.000 0.782 18 L CB -0.478 41.562 42.059 -0.032 0.000 0.914 18 L HN 0.403 nan 8.230 nan 0.000 0.441 19 C N -0.454 118.777 119.300 -0.116 0.000 2.481 19 C HA 0.075 4.535 4.460 -0.000 0.000 0.275 19 C C 1.454 176.381 174.990 -0.105 0.000 1.419 19 C CA -0.687 58.266 59.018 -0.108 0.000 1.773 19 C CB -0.881 26.778 27.740 -0.136 0.000 1.862 19 C HN 0.207 nan 8.230 nan 0.000 0.530 20 L N 1.336 122.483 121.223 -0.126 0.000 2.456 20 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 20 L C 1.036 177.887 176.870 -0.032 0.000 1.189 20 L CA 0.631 55.422 54.840 -0.081 0.000 0.846 20 L CB 0.402 42.425 42.059 -0.059 0.000 1.111 20 L HN 0.206 nan 8.230 nan 0.000 0.475 21 K N 1.237 121.630 120.400 -0.011 0.000 2.399 21 K HA 0.132 4.452 4.320 -0.000 0.000 0.196 21 K C -0.382 176.226 176.600 0.014 0.000 1.103 21 K CA 0.027 56.313 56.287 -0.001 0.000 0.986 21 K CB 0.472 32.971 32.500 -0.001 0.000 0.952 21 K HN 0.786 nan 8.250 nan 0.000 0.541 22 N N -1.502 117.215 118.700 0.029 0.000 2.927 22 N HA 0.150 4.890 4.740 -0.000 0.000 0.248 22 N C -0.341 175.210 175.510 0.068 0.000 1.443 22 N CA -0.894 52.182 53.050 0.044 0.000 0.870 22 N CB 0.864 39.378 38.487 0.046 0.000 1.444 22 N HN -0.337 nan 8.380 nan 0.000 0.519 23 K N -0.596 119.854 120.400 0.082 0.000 2.097 23 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 23 K C 1.004 177.735 176.600 0.218 0.000 1.049 23 K CA 1.547 57.899 56.287 0.108 0.000 0.933 23 K CB -0.088 32.498 32.500 0.143 0.000 0.717 23 K HN 0.624 nan 8.250 nan 0.000 0.442 24 E N 1.617 121.945 120.200 0.213 0.000 2.058 24 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 24 E C 1.486 178.209 176.600 0.206 0.000 0.997 24 E CA 1.705 58.242 56.400 0.229 0.000 0.801 24 E CB 0.027 29.803 29.700 0.127 0.000 0.746 24 E HN 0.287 nan 8.360 nan 0.000 0.450 25 E N -0.822 119.462 120.200 0.140 0.000 2.150 25 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 25 E C 2.281 178.979 176.600 0.164 0.000 0.985 25 E CA 1.052 57.523 56.400 0.119 0.000 0.814 25 E CB -0.180 29.556 29.700 0.060 0.000 0.752 25 E HN 0.367 nan 8.360 nan 0.000 0.466 26 C N 0.321 119.727 119.300 0.175 0.000 2.432 26 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 26 C C 2.375 177.520 174.990 0.258 0.000 1.249 26 C CA 0.397 59.578 59.018 0.271 0.000 1.725 26 C CB -1.001 26.837 27.740 0.164 0.000 2.028 26 C HN 0.439 nan 8.230 nan 0.000 0.477 27 Y N 1.640 122.059 120.300 0.198 0.000 2.097 27 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 27 Y C 2.816 178.792 175.900 0.127 0.000 1.152 27 Y CA 2.236 60.423 58.100 0.146 0.000 1.136 27 Y CB -1.342 37.169 38.460 0.086 0.000 0.975 27 Y HN 0.288 nan 8.280 nan 0.000 0.498 28 T N 0.228 114.944 114.554 0.269 0.000 2.624 28 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 28 T C 1.620 176.402 174.700 0.137 0.000 1.041 28 T CA 1.908 64.111 62.100 0.170 0.000 1.159 28 T CB -0.773 68.181 68.868 0.143 0.000 0.863 28 T HN 0.332 nan 8.240 nan 0.000 0.434 29 F N 0.646 120.576 119.950 -0.033 0.000 2.118 29 F HA 0.155 4.682 4.527 -0.000 0.000 0.293 29 F C 1.747 177.422 175.800 -0.209 0.000 1.102 29 F CA 0.638 58.527 58.000 -0.185 0.000 1.247 29 F CB -0.478 38.310 39.000 -0.353 0.000 1.017 29 F HN 0.069 nan 8.300 nan 0.000 0.475 30 F N 1.233 121.128 119.950 -0.092 0.000 2.234 30 F HA -0.085 4.442 4.527 0.000 0.000 0.299 30 F C 2.329 178.023 175.800 -0.176 0.000 1.087 30 F CA 1.458 59.333 58.000 -0.209 0.000 1.340 30 F CB -0.811 38.140 39.000 -0.081 0.000 1.031 30 F HN 0.060 nan 8.300 nan 0.000 0.500 31 E N -0.040 120.207 120.200 0.079 0.000 2.153 31 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 31 E C 1.518 178.092 176.600 -0.043 0.000 0.988 31 E CA 1.257 57.687 56.400 0.049 0.000 0.811 31 E CB -0.143 29.619 29.700 0.103 0.000 0.746 31 E HN 0.362 nan 8.360 nan 0.000 0.466 32 D N 0.126 120.445 120.400 -0.134 0.000 2.091 32 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 32 D C 1.924 178.082 176.300 -0.236 0.000 0.980 32 D CA 0.625 54.522 54.000 -0.172 0.000 0.831 32 D CB -0.262 40.423 40.800 -0.192 0.000 0.987 32 D HN -0.011 nan 8.370 nan 0.000 0.460 33 V N 0.109 119.767 119.914 -0.426 0.000 2.719 33 V HA -0.034 4.086 4.120 -0.000 0.000 0.252 33 V C 0.592 176.585 176.094 -0.168 0.000 1.065 33 V CA 0.707 62.783 62.300 -0.374 0.000 1.086 33 V CB 0.085 31.516 31.823 -0.652 0.000 0.700 33 V HN 0.155 nan 8.190 nan 0.000 0.467 34 C N 0.572 119.816 119.300 -0.095 0.000 2.358 34 C HA 0.598 5.058 4.460 -0.000 0.000 0.354 34 C C 1.000 175.980 174.990 -0.015 0.000 1.183 34 C CA -0.324 58.685 59.018 -0.015 0.000 2.150 34 C CB 1.161 28.926 27.740 0.042 0.000 2.361 34 C HN 0.626 nan 8.230 nan 0.000 0.535 35 T N -0.782 113.770 114.554 -0.004 0.000 2.726 35 T HA 0.295 4.645 4.350 -0.000 0.000 0.294 35 T C 1.186 175.895 174.700 0.014 0.000 1.013 35 T CA -0.204 61.897 62.100 0.002 0.000 0.996 35 T CB 0.294 69.164 68.868 0.003 0.000 1.016 35 T HN 0.480 nan 8.240 nan 0.000 0.529 36 I N 1.205 121.786 120.570 0.018 0.000 2.127 36 I HA -0.198 3.972 4.170 -0.000 0.000 0.241 36 I C 2.530 178.662 176.117 0.025 0.000 1.075 36 I CA 1.419 62.735 61.300 0.027 0.000 1.334 36 I CB -0.491 37.525 38.000 0.025 0.000 1.040 36 I HN 0.617 nan 8.210 nan 0.000 0.405 37 N N 0.670 119.381 118.700 0.019 0.000 2.166 37 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 37 N C 1.736 177.256 175.510 0.017 0.000 1.019 37 N CA 1.258 54.319 53.050 0.018 0.000 0.856 37 N CB -0.313 38.183 38.487 0.015 0.000 0.993 37 N HN 0.443 nan 8.380 nan 0.000 0.426 38 E N 0.070 120.280 120.200 0.016 0.000 2.077 38 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 38 E C 1.745 178.352 176.600 0.011 0.000 0.989 38 E CA 0.568 56.978 56.400 0.016 0.000 0.800 38 E CB -0.074 29.636 29.700 0.017 0.000 0.746 38 E HN 0.128 nan 8.360 nan 0.000 0.452 39 L N 0.759 121.989 121.223 0.012 0.000 2.072 39 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 39 L C 1.911 178.777 176.870 -0.008 0.000 1.079 39 L CA 1.434 56.270 54.840 -0.007 0.000 0.752 39 L CB -0.272 41.796 42.059 0.015 0.000 0.906 39 L HN 0.118 nan 8.230 nan 0.000 0.436 40 L N -1.233 119.999 121.223 0.015 0.000 2.083 40 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 40 L C 2.687 179.570 176.870 0.022 0.000 1.083 40 L CA 1.438 56.292 54.840 0.023 0.000 0.752 40 L CB -0.859 41.217 42.059 0.029 0.000 0.899 40 L HN 0.372 nan 8.230 nan 0.000 0.433 41 S N 0.277 115.988 115.700 0.019 0.000 2.368 41 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 41 S C 2.035 176.654 174.600 0.032 0.000 1.030 41 S CA 1.115 59.329 58.200 0.025 0.000 0.999 41 S CB -0.190 63.023 63.200 0.023 0.000 0.844 41 S HN 0.291 nan 8.310 nan 0.000 0.459 42 L N 0.866 122.097 121.223 0.013 0.000 2.012 42 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 42 L C 2.915 179.810 176.870 0.042 0.000 1.073 42 L CA 1.703 56.546 54.840 0.006 0.000 0.748 42 L CB -0.863 41.147 42.059 -0.081 0.000 0.891 42 L HN 0.391 nan 8.230 nan 0.000 0.431 43 S N -0.842 114.868 115.700 0.016 0.000 2.382 43 S HA -0.270 4.200 4.470 -0.000 0.000 0.228 43 S C 1.998 176.671 174.600 0.121 0.000 1.027 43 S CA 1.639 59.876 58.200 0.062 0.000 0.991 43 S CB -0.144 63.071 63.200 0.026 0.000 0.823 43 S HN 0.453 nan 8.310 nan 0.000 0.469 44 Q N 0.154 120.001 119.800 0.077 0.000 2.084 44 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 44 Q C 2.286 178.328 176.000 0.071 0.000 0.978 44 Q CA 1.378 57.217 55.803 0.060 0.000 0.844 44 Q CB -0.106 28.652 28.738 0.033 0.000 0.898 44 Q HN 0.525 nan 8.270 nan 0.000 0.426 45 R N -0.616 119.945 120.500 0.103 0.000 2.081 45 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 45 R C 2.125 178.523 176.300 0.164 0.000 1.131 45 R CA 1.508 57.679 56.100 0.118 0.000 0.960 45 R CB -0.402 30.001 30.300 0.172 0.000 0.856 45 R HN 0.268 nan 8.270 nan 0.000 0.436 46 F N 1.801 121.821 119.950 0.117 0.000 2.134 46 F HA -0.174 4.353 4.527 0.000 0.000 0.299 46 F C 2.330 178.196 175.800 0.110 0.000 1.097 46 F CA 1.665 59.776 58.000 0.186 0.000 1.264 46 F CB -0.150 38.943 39.000 0.155 0.000 1.001 46 F HN 0.007 nan 8.300 nan 0.000 0.479 47 E N -0.308 119.952 120.200 0.100 0.000 2.077 47 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 47 E C 2.250 178.779 176.600 -0.118 0.000 0.989 47 E CA 1.532 57.918 56.400 -0.023 0.000 0.800 47 E CB -0.197 29.527 29.700 0.040 0.000 0.746 47 E HN 0.270 nan 8.360 nan 0.000 0.452 48 V N 1.356 121.210 119.914 -0.101 0.000 2.282 48 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 48 V C 2.470 178.428 176.094 -0.227 0.000 1.057 48 V CA 1.990 64.198 62.300 -0.154 0.000 1.032 48 V CB -0.890 30.850 31.823 -0.139 0.000 0.645 48 V HN 0.459 nan 8.190 nan 0.000 0.447 49 A N -0.285 122.348 122.820 -0.312 0.000 1.908 49 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 49 A C 1.629 179.046 177.584 -0.277 0.000 1.181 49 A CA 1.688 53.460 52.037 -0.442 0.000 0.627 49 A CB -0.333 18.006 19.000 -1.102 0.000 0.818 49 A HN 0.498 nan 8.150 nan 0.000 0.445 53 T N -0.072 114.397 114.554 -0.142 0.000 2.833 53 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 53 T C 0.935 175.557 174.700 -0.131 0.000 1.054 53 T CA 1.665 63.687 62.100 -0.130 0.000 1.135 53 T CB -0.146 68.609 68.868 -0.189 0.000 0.869 53 T HN 0.184 nan 8.240 nan 0.000 0.466 54 D N 1.012 121.320 120.400 -0.155 0.000 2.363 54 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 54 D C 0.631 176.887 176.300 -0.073 0.000 1.020 54 D CA 0.314 54.243 54.000 -0.119 0.000 0.892 54 D CB 0.018 40.739 40.800 -0.131 0.000 0.900 54 D HN 0.275 nan 8.370 nan 0.000 0.531 55 K N 0.595 120.961 120.400 -0.058 0.000 3.117 55 K HA -0.171 4.149 4.320 -0.000 0.000 0.269 55 K C -0.248 176.344 176.600 -0.013 0.000 1.098 55 K CA 0.418 56.690 56.287 -0.026 0.000 0.785 55 K CB -1.398 31.088 32.500 -0.024 0.000 1.242 55 K HN 0.193 nan 8.250 nan 0.000 0.491 56 R N 0.812 121.300 120.500 -0.019 0.000 2.560 56 R HA 0.234 4.574 4.340 -0.000 0.000 0.270 56 R C 1.221 177.550 176.300 0.048 0.000 1.074 56 R CA -0.087 56.011 56.100 -0.004 0.000 1.140 56 R CB 0.187 30.470 30.300 -0.029 0.000 1.073 56 R HN 0.375 nan 8.270 nan 0.000 0.527 57 T N -1.714 112.877 114.554 0.061 0.000 2.828 57 T HA 0.087 4.437 4.350 -0.000 0.000 0.290 57 T C 1.160 175.987 174.700 0.212 0.000 1.019 57 T CA -0.300 61.875 62.100 0.124 0.000 1.031 57 T CB 0.323 69.232 68.868 0.067 0.000 1.001 57 T HN 0.379 nan 8.240 nan 0.000 0.531 58 Y N 0.328 120.617 120.300 -0.018 0.000 2.224 58 Y HA 0.026 4.576 4.550 0.000 0.000 0.289 58 Y C 2.230 178.122 175.900 -0.013 0.000 1.146 58 Y CA 0.690 58.781 58.100 -0.015 0.000 1.182 58 Y CB -0.834 37.620 38.460 -0.009 0.000 0.983 58 Y HN 0.568 nan 8.280 nan 0.000 0.524 59 L N 0.181 121.497 121.223 0.155 0.000 2.056 59 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 59 L C 2.080 178.974 176.870 0.041 0.000 1.078 59 L CA 2.071 56.958 54.840 0.078 0.000 0.749 59 L CB -0.903 41.189 42.059 0.054 0.000 0.901 59 L HN 0.103 nan 8.230 nan 0.000 0.433 60 D N -0.293 120.129 120.400 0.037 0.000 2.104 60 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 60 D C 2.178 178.474 176.300 -0.006 0.000 0.994 60 D CA 1.895 55.902 54.000 0.011 0.000 0.830 60 D CB -0.150 40.655 40.800 0.009 0.000 0.959 60 D HN 0.490 nan 8.370 nan 0.000 0.452 61 I N 0.580 121.140 120.570 -0.016 0.000 2.179 61 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 61 I C 2.629 178.715 176.117 -0.053 0.000 1.088 61 I CA 1.384 62.650 61.300 -0.057 0.000 1.357 61 I CB -0.452 37.478 38.000 -0.116 0.000 1.051 61 I HN 0.100 nan 8.210 nan 0.000 0.409 62 S N 0.642 116.319 115.700 -0.039 0.000 2.359 62 S HA -0.237 4.232 4.470 -0.000 0.000 0.224 62 S C 1.817 176.410 174.600 -0.012 0.000 1.035 62 S CA 1.444 59.628 58.200 -0.026 0.000 1.018 62 S CB -0.575 62.623 63.200 -0.002 0.000 0.876 62 S HN 0.494 nan 8.310 nan 0.000 0.448 63 E N 0.988 121.186 120.200 -0.003 0.000 2.106 63 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 63 E C 2.116 178.713 176.600 -0.004 0.000 0.984 63 E CA 1.266 57.666 56.400 -0.000 0.000 0.806 63 E CB -0.127 29.575 29.700 0.004 0.000 0.750 63 E HN 0.506 nan 8.360 nan 0.000 0.458 64 K N 0.597 120.991 120.400 -0.011 0.000 2.116 64 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 64 K C 1.982 178.577 176.600 -0.008 0.000 1.052 64 K CA 1.791 58.072 56.287 -0.011 0.000 0.952 64 K CB -0.142 32.347 32.500 -0.019 0.000 0.729 64 K HN 0.186 nan 8.250 nan 0.000 0.446 65 T N -4.651 109.893 114.554 -0.016 0.000 3.001 65 T HA 0.284 4.634 4.350 -0.000 0.000 0.251 65 T C 1.407 176.104 174.700 -0.005 0.000 1.040 65 T CA 0.408 62.502 62.100 -0.011 0.000 0.985 65 T CB 0.362 69.215 68.868 -0.025 0.000 1.011 65 T HN 0.302 nan 8.240 nan 0.000 0.509 66 G N 1.677 110.472 108.800 -0.007 0.000 2.205 66 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.261 66 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.261 66 G C 0.425 175.319 174.900 -0.010 0.000 0.980 66 G CA -0.027 45.071 45.100 -0.003 0.000 0.632 66 G HN 1.269 nan 8.290 nan 0.000 0.533 67 A N 0.607 123.412 122.820 -0.025 0.000 2.498 67 A HA 0.617 4.937 4.320 -0.000 0.000 0.239 67 A C 1.117 178.679 177.584 -0.037 0.000 1.068 67 A CA 1.111 53.126 52.037 -0.038 0.000 0.766 67 A CB 0.204 19.161 19.000 -0.072 0.000 1.003 67 A HN 2.019 nan 8.150 nan 0.000 0.497 68 S N 1.828 117.513 115.700 -0.024 0.000 2.614 68 S HA 0.246 4.716 4.470 -0.000 0.000 0.265 68 S C 1.124 175.711 174.600 -0.022 0.000 1.303 68 S CA 0.250 58.446 58.200 -0.008 0.000 1.000 68 S CB 0.688 63.891 63.200 0.006 0.000 0.935 68 S HN 0.655 nan 8.310 nan 0.000 0.551 69 T N 1.664 116.234 114.554 0.026 0.000 2.720 69 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 69 T C 2.158 176.889 174.700 0.052 0.000 1.037 69 T CA 1.661 63.807 62.100 0.077 0.000 1.144 69 T CB -0.965 68.005 68.868 0.170 0.000 0.864 69 T HN 0.808 nan 8.240 nan 0.000 0.444 70 A N 1.158 124.002 122.820 0.040 0.000 1.883 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 70 A C 2.565 180.156 177.584 0.012 0.000 1.186 70 A CA 2.280 54.337 52.037 0.034 0.000 0.624 70 A CB -1.300 17.717 19.000 0.028 0.000 0.822 70 A HN 0.474 nan 8.150 nan 0.000 0.444 71 T N 0.294 114.842 114.554 -0.010 0.000 2.708 71 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 71 T C 1.809 176.470 174.700 -0.066 0.000 1.037 71 T CA 1.586 63.672 62.100 -0.023 0.000 1.146 71 T CB -0.436 68.417 68.868 -0.024 0.000 0.865 71 T HN 0.430 nan 8.240 nan 0.000 0.435 72 I N 0.874 121.353 120.570 -0.153 0.000 2.226 72 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 72 I C 2.776 178.768 176.117 -0.208 0.000 1.100 72 I CA 0.955 62.074 61.300 -0.303 0.000 1.374 72 I CB -0.410 37.156 38.000 -0.723 0.000 1.057 72 I HN 0.225 nan 8.210 nan 0.000 0.413 73 S N 0.685 116.346 115.700 -0.066 0.000 2.368 73 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 73 S C 2.208 176.843 174.600 0.060 0.000 1.030 73 S CA 1.239 59.489 58.200 0.082 0.000 0.999 73 S CB -0.129 63.153 63.200 0.137 0.000 0.844 73 S HN 0.317 nan 8.310 nan 0.000 0.459 74 R N 0.295 120.817 120.500 0.037 0.000 2.081 74 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 74 R C 2.259 178.599 176.300 0.067 0.000 1.131 74 R CA 1.528 57.660 56.100 0.053 0.000 0.960 74 R CB -0.869 29.459 30.300 0.046 0.000 0.856 74 R HN 0.361 nan 8.270 nan 0.000 0.436 75 V N 2.057 121.989 119.914 0.030 0.000 2.307 75 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 75 V C 2.155 178.252 176.094 0.005 0.000 1.045 75 V CA 1.797 64.106 62.300 0.015 0.000 1.024 75 V CB -0.712 31.061 31.823 -0.083 0.000 0.651 75 V HN 0.315 nan 8.190 nan 0.000 0.449 76 N N 0.555 119.254 118.700 -0.001 0.000 2.060 76 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 76 N C 2.033 177.618 175.510 0.125 0.000 1.028 76 N CA 2.127 55.206 53.050 0.048 0.000 0.861 76 N CB -0.387 38.157 38.487 0.096 0.000 1.029 76 N HN 0.453 nan 8.380 nan 0.000 0.428 77 R N -0.003 120.593 120.500 0.160 0.000 2.081 77 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 77 R C 2.122 178.577 176.300 0.259 0.000 1.131 77 R CA 1.689 57.939 56.100 0.250 0.000 0.960 77 R CB -0.218 30.174 30.300 0.153 0.000 0.856 77 R HN 0.143 nan 8.270 nan 0.000 0.436 78 S N 0.922 116.738 115.700 0.193 0.000 2.368 78 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 78 S C 1.862 176.585 174.600 0.206 0.000 1.030 78 S CA 1.181 59.510 58.200 0.216 0.000 0.999 78 S CB -0.199 63.179 63.200 0.296 0.000 0.844 78 S HN 0.300 nan 8.310 nan 0.000 0.459 79 L N 1.562 122.877 121.223 0.154 0.000 2.083 79 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 79 L C 2.090 178.970 176.870 0.017 0.000 1.083 79 L CA 1.058 55.954 54.840 0.094 0.000 0.752 79 L CB -0.410 41.651 42.059 0.004 0.000 0.899 79 L HN 0.385 nan 8.230 nan 0.000 0.433 80 N N -1.552 117.129 118.700 -0.033 0.000 2.405 80 N HA -0.038 4.702 4.740 -0.000 0.000 0.175 80 N C 0.500 175.701 175.510 -0.515 0.000 1.051 80 N CA 0.835 53.699 53.050 -0.310 0.000 0.899 80 N CB 0.542 38.775 38.487 -0.423 0.000 1.000 80 N HN 0.343 nan 8.380 nan 0.000 0.451 81 Y N -0.547 119.782 120.300 0.050 0.000 2.717 81 Y HA 0.362 4.912 4.550 -0.000 0.000 0.250 81 Y C 1.243 177.167 175.900 0.041 0.000 1.149 81 Y CA -0.687 57.438 58.100 0.040 0.000 1.211 81 Y CB 0.573 39.054 38.460 0.036 0.000 1.289 81 Y HN -0.144 nan 8.280 nan 0.000 0.552 82 G N 0.063 108.950 108.800 0.146 0.000 2.773 82 G HA2 0.036 3.996 3.960 -0.000 0.000 0.186 82 G HA3 0.036 3.996 3.960 -0.000 0.000 0.186 82 G C 0.612 175.545 174.900 0.056 0.000 1.411 82 G CA -0.427 44.736 45.100 0.103 0.000 1.054 82 G HN 0.085 nan 8.290 nan 0.000 0.579 83 N N 0.888 119.602 118.700 0.023 0.000 2.449 83 N HA 0.055 4.795 4.740 -0.000 0.000 0.191 83 N C -0.132 175.371 175.510 -0.012 0.000 1.161 83 N CA 0.476 53.524 53.050 -0.002 0.000 0.863 83 N CB 0.157 38.626 38.487 -0.031 0.000 0.980 83 N HN 0.433 nan 8.380 nan 0.000 0.458 84 D N -1.240 119.163 120.400 0.004 0.000 2.983 84 D HA -0.164 4.476 4.640 -0.000 0.000 0.225 84 D C 1.300 177.577 176.300 -0.038 0.000 1.174 84 D CA 1.067 55.068 54.000 0.002 0.000 0.831 84 D CB -1.347 39.453 40.800 -0.001 0.000 1.104 84 D HN 0.460 nan 8.370 nan 0.000 0.421 85 G N -0.591 108.152 108.800 -0.094 0.000 2.402 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 85 G C 1.325 176.080 174.900 -0.242 0.000 1.162 85 G CA 0.790 45.780 45.100 -0.184 0.000 0.777 85 G HN 0.359 nan 8.290 nan 0.000 0.539 86 Y N 0.936 121.105 120.300 -0.219 0.000 2.097 86 Y HA 0.032 4.582 4.550 -0.000 0.000 0.282 86 Y C 2.015 177.530 175.900 -0.641 0.000 1.152 86 Y CA 1.021 58.814 58.100 -0.513 0.000 1.136 86 Y CB -0.558 37.635 38.460 -0.445 0.000 0.975 86 Y HN 0.168 nan 8.280 nan 0.000 0.498 90 F N 2.965 122.990 119.950 0.125 0.000 2.134 90 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 90 F C 2.771 178.600 175.800 0.048 0.000 1.097 90 F CA 2.084 60.132 58.000 0.080 0.000 1.264 90 F CB -1.284 37.734 39.000 0.029 0.000 1.001 90 F HN 0.257 nan 8.300 nan 0.000 0.479 91 S N -0.253 115.577 115.700 0.216 0.000 2.359 91 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 91 S C 1.304 175.959 174.600 0.092 0.000 1.035 91 S CA 0.776 59.049 58.200 0.121 0.000 1.018 91 S CB -0.316 62.932 63.200 0.079 0.000 0.876 91 S HN 0.200 nan 8.310 nan 0.000 0.448 95 E N 1.703 121.928 120.200 0.042 0.000 2.058 95 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 95 E C 1.317 177.933 176.600 0.027 0.000 0.997 95 E CA 1.577 57.996 56.400 0.030 0.000 0.801 95 E CB 0.043 29.761 29.700 0.029 0.000 0.746 95 E HN 0.190 nan 8.360 nan 0.000 0.450 96 K N 0.861 121.281 120.400 0.032 0.000 2.228 96 K HA -0.156 4.163 4.320 -0.000 0.000 0.205 96 K C 0.732 177.347 176.600 0.025 0.000 1.045 96 K CA 0.965 57.269 56.287 0.028 0.000 0.931 96 K CB -0.086 32.434 32.500 0.034 0.000 0.727 96 K HN 0.251 nan 8.250 nan 0.000 0.458 97 E N 0.000 120.215 120.200 0.025 0.000 2.725 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E CA 0.000 56.411 56.400 0.019 0.000 0.976 97 E CB 0.000 29.710 29.700 0.017 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440