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 2hfn_1_G DATA FIRST_RESID 5 DATA SEQUENCE SLYRLIYSSQ GIPNLQPQDL KDILESSQRN NPANGITGLL CYSKPAFLQV DATA SEQUENCE LEGECEQVNE TYHRIVQDER HHSPQIIECM PIRRRNFEVW SMQAITVNDL DATA SEQUENCE STEQVKTLVL KYSGFTTLRP SAMDPEQCLN FLLDIAKIY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.753 174.600 0.254 0.000 1.055 5 S CA 0.000 58.304 58.200 0.174 0.000 1.107 5 S CB 0.000 63.254 63.200 0.091 0.000 0.593 6 L N 3.477 124.807 121.223 0.178 0.000 2.477 6 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 6 L C -1.179 175.808 176.870 0.196 0.000 1.157 6 L CA 0.660 55.596 54.840 0.160 0.000 0.889 6 L CB -0.024 42.082 42.059 0.078 0.000 1.158 6 L HN 0.491 nan 8.230 nan 0.000 0.473 7 Y N 4.540 124.855 120.300 0.025 0.000 2.576 7 Y HA 0.653 5.203 4.550 -0.000 0.000 0.346 7 Y C -0.236 175.681 175.900 0.029 0.000 1.018 7 Y CA -0.856 57.257 58.100 0.022 0.000 1.050 7 Y CB 1.585 40.054 38.460 0.016 0.000 1.280 7 Y HN 0.568 nan 8.280 nan 0.000 0.474 8 R N 2.764 123.326 120.500 0.103 0.000 2.686 8 R HA 0.736 5.076 4.340 -0.000 0.000 0.283 8 R C -2.352 174.002 176.300 0.089 0.000 0.978 8 R CA -0.787 55.369 56.100 0.094 0.000 0.897 8 R CB 1.652 31.987 30.300 0.058 0.000 1.192 8 R HN 0.798 nan 8.270 nan 0.000 0.457 9 L N 5.581 126.847 121.223 0.072 0.000 2.385 9 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 9 L C -1.413 175.484 176.870 0.044 0.000 0.990 9 L CA -0.666 54.188 54.840 0.023 0.000 0.821 9 L CB 1.721 43.744 42.059 -0.060 0.000 1.279 9 L HN 0.647 nan 8.230 nan 0.000 0.412 10 I N 5.102 125.690 120.570 0.031 0.000 2.433 10 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 10 I C -1.159 175.010 176.117 0.087 0.000 1.001 10 I CA -0.690 60.630 61.300 0.034 0.000 1.119 10 I CB 1.625 39.628 38.000 0.005 0.000 1.289 10 I HN 0.557 nan 8.210 nan 0.000 0.438 11 Y N 3.619 123.916 120.300 -0.006 0.000 2.588 11 Y HA 0.801 5.351 4.550 -0.000 0.000 0.343 11 Y C -0.787 175.167 175.900 0.090 0.000 1.065 11 Y CA -1.138 56.980 58.100 0.030 0.000 1.038 11 Y CB 1.322 39.821 38.460 0.066 0.000 1.297 11 Y HN 0.534 nan 8.280 nan 0.000 0.467 12 S N 1.196 116.972 115.700 0.127 0.000 2.607 12 S HA 0.909 5.379 4.470 -0.000 0.000 0.303 12 S C -0.887 173.886 174.600 0.289 0.000 1.086 12 S CA -0.669 57.579 58.200 0.079 0.000 0.995 12 S CB 1.862 65.092 63.200 0.049 0.000 1.084 12 S HN 0.810 nan 8.310 nan 0.000 0.507 13 S N 0.238 116.110 115.700 0.286 0.000 2.638 13 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 13 S C -1.631 173.088 174.600 0.198 0.000 1.157 13 S CA -0.778 57.593 58.200 0.285 0.000 0.826 13 S CB 1.712 65.215 63.200 0.504 0.000 1.139 13 S HN 0.731 nan 8.310 nan 0.000 0.474 14 Q N 1.579 121.373 119.800 -0.011 0.000 2.368 14 Q HA 0.378 4.718 4.340 -0.000 0.000 0.256 14 Q C 0.267 176.243 176.000 -0.039 0.000 0.980 14 Q CA -0.349 55.362 55.803 -0.152 0.000 0.887 14 Q CB 1.245 29.680 28.738 -0.504 0.000 1.221 14 Q HN 0.827 nan 8.270 nan 0.000 0.458 15 G N 2.488 111.411 108.800 0.206 0.000 2.544 15 G HA2 0.319 4.279 3.960 -0.000 0.000 0.242 15 G HA3 0.319 4.279 3.960 -0.000 0.000 0.242 15 G C 0.472 175.499 174.900 0.211 0.000 1.247 15 G CA -0.566 44.738 45.100 0.340 0.000 0.840 15 G HN 0.702 nan 8.290 nan 0.000 0.578 16 I N 0.634 121.352 120.570 0.247 0.000 2.752 16 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 16 I C -1.346 174.863 176.117 0.153 0.000 1.188 16 I CA -1.493 59.939 61.300 0.221 0.000 1.427 16 I CB 0.510 38.622 38.000 0.186 0.000 1.365 16 I HN 0.246 nan 8.210 nan 0.000 0.585 17 P HA -0.248 nan 4.420 nan 0.000 0.222 17 P C 0.803 178.146 177.300 0.073 0.000 1.159 17 P CA 2.403 65.558 63.100 0.091 0.000 0.920 17 P CB -0.317 31.427 31.700 0.073 0.000 0.793 18 N N -0.358 118.380 118.700 0.064 0.000 2.758 18 N HA 0.218 4.958 4.740 -0.000 0.000 0.293 18 N C 0.257 175.790 175.510 0.037 0.000 1.273 18 N CA -0.182 52.895 53.050 0.045 0.000 1.022 18 N CB -1.034 nan 38.487 nan 0.000 1.334 18 N HN 0.049 nan 8.380 nan 0.000 0.519 19 L N 0.751 121.999 121.223 0.042 0.000 2.416 19 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 19 L C 1.030 177.892 176.870 -0.013 0.000 1.161 19 L CA -0.244 54.596 54.840 -0.001 0.000 0.845 19 L CB 1.004 43.029 42.059 -0.057 0.000 1.119 19 L HN 0.679 nan 8.230 nan 0.000 0.464 20 Q N 5.114 124.894 119.800 -0.033 0.000 2.306 20 Q HA 0.404 4.744 4.340 -0.000 0.000 0.269 20 Q C -2.092 173.877 176.000 -0.051 0.000 1.053 20 Q CA -1.395 54.392 55.803 -0.027 0.000 0.879 20 Q CB 0.232 nan 28.738 nan 0.000 1.344 20 Q HN 0.524 nan 8.270 nan 0.000 0.464 21 P HA -0.187 nan 4.420 nan 0.000 0.216 21 P C 1.602 178.874 177.300 -0.047 0.000 1.150 21 P CA 2.276 65.352 63.100 -0.040 0.000 0.837 21 P CB -0.202 31.485 31.700 -0.022 0.000 0.786 22 Q N 0.827 120.604 119.800 -0.038 0.000 2.181 22 Q HA -0.219 4.120 4.340 -0.000 0.000 0.205 22 Q C 1.851 177.824 176.000 -0.046 0.000 0.980 22 Q CA 2.071 57.851 55.803 -0.037 0.000 0.862 22 Q CB -1.625 nan 28.738 nan 0.000 0.905 22 Q HN 0.362 nan 8.270 nan 0.000 0.429 23 D N -0.113 120.255 120.400 -0.054 0.000 2.123 23 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 23 D C 2.328 178.584 176.300 -0.074 0.000 0.976 23 D CA 1.765 55.729 54.000 -0.060 0.000 0.831 23 D CB -0.478 40.288 40.800 -0.057 0.000 0.974 23 D HN 0.547 nan 8.370 nan 0.000 0.469 24 L N 1.653 122.821 121.223 -0.092 0.000 2.013 24 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 24 L C 2.841 179.672 176.870 -0.065 0.000 1.073 24 L CA 3.251 58.044 54.840 -0.079 0.000 0.753 24 L CB -2.126 nan 42.059 nan 0.000 0.890 24 L HN 0.305 nan 8.230 nan 0.000 0.432 25 K N -0.528 119.835 120.400 -0.061 0.000 2.063 25 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 25 K C 2.027 178.593 176.600 -0.055 0.000 1.048 25 K CA 1.764 58.018 56.287 -0.055 0.000 0.928 25 K CB -1.397 31.075 32.500 -0.048 0.000 0.713 25 K HN 0.792 nan 8.250 nan 0.000 0.442 26 D N 0.296 120.662 120.400 -0.056 0.000 2.117 26 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 26 D C 1.938 178.197 176.300 -0.068 0.000 0.987 26 D CA 1.308 55.275 54.000 -0.055 0.000 0.829 26 D CB -0.145 40.624 40.800 -0.052 0.000 0.961 26 D HN 0.532 nan 8.370 nan 0.000 0.460 27 I N 0.763 121.280 120.570 -0.088 0.000 2.179 27 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 27 I C 2.600 178.663 176.117 -0.091 0.000 1.088 27 I CA 0.560 61.791 61.300 -0.115 0.000 1.357 27 I CB -0.126 37.771 38.000 -0.172 0.000 1.051 27 I HN 0.030 nan 8.210 nan 0.000 0.409 28 L N 0.800 121.976 121.223 -0.077 0.000 1.989 28 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 28 L C 2.560 179.397 176.870 -0.055 0.000 1.071 28 L CA 2.055 56.855 54.840 -0.068 0.000 0.749 28 L CB -0.436 41.581 42.059 -0.071 0.000 0.890 28 L HN 0.334 nan 8.230 nan 0.000 0.431 29 E N -0.645 119.524 120.200 -0.050 0.000 2.058 29 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 29 E C 2.147 178.727 176.600 -0.033 0.000 0.997 29 E CA 1.620 57.997 56.400 -0.038 0.000 0.801 29 E CB -0.060 29.618 29.700 -0.035 0.000 0.746 29 E HN 0.438 nan 8.360 nan 0.000 0.450 30 S N 0.788 116.464 115.700 -0.041 0.000 2.359 30 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 30 S C 2.253 176.835 174.600 -0.030 0.000 1.035 30 S CA 1.465 59.642 58.200 -0.037 0.000 1.018 30 S CB -0.363 62.807 63.200 -0.050 0.000 0.876 30 S HN 0.402 nan 8.310 nan 0.000 0.448 31 S N 1.886 117.564 115.700 -0.037 0.000 2.368 31 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 31 S C 1.799 176.397 174.600 -0.004 0.000 1.030 31 S CA 0.978 59.164 58.200 -0.022 0.000 0.999 31 S CB -0.598 62.584 63.200 -0.031 0.000 0.844 31 S HN 0.542 nan 8.310 nan 0.000 0.459 32 Q N 0.478 120.274 119.800 -0.008 0.000 2.291 32 Q HA 0.037 4.377 4.340 -0.000 0.000 0.205 32 Q C 2.361 178.367 176.000 0.010 0.000 0.970 32 Q CA 1.062 56.868 55.803 0.006 0.000 0.876 32 Q CB -0.130 28.606 28.738 -0.004 0.000 0.935 32 Q HN 0.669 nan 8.270 nan 0.000 0.455 33 R N 0.360 120.860 120.500 0.000 0.000 2.080 33 R HA -0.025 4.315 4.340 -0.000 0.000 0.222 33 R C 1.497 177.801 176.300 0.005 0.000 1.107 33 R CA 1.123 57.224 56.100 0.002 0.000 0.980 33 R CB 0.288 30.585 30.300 -0.006 0.000 0.879 33 R HN 0.188 nan 8.270 nan 0.000 0.439 34 N N 0.368 119.070 118.700 0.003 0.000 2.336 34 N HA -0.054 4.686 4.740 -0.000 0.000 0.177 34 N C 1.068 176.588 175.510 0.016 0.000 1.018 34 N CA 0.725 53.778 53.050 0.006 0.000 0.878 34 N CB -0.300 38.186 38.487 -0.001 0.000 0.997 34 N HN 0.180 nan 8.380 nan 0.000 0.433 35 N N 1.486 120.199 118.700 0.022 0.000 2.084 35 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 35 N C -1.016 174.518 175.510 0.041 0.000 1.030 35 N CA 1.037 54.108 53.050 0.035 0.000 0.849 35 N CB -1.438 37.077 38.487 0.046 0.000 1.012 35 N HN 0.204 nan 8.380 nan 0.000 0.423 36 P HA -0.123 nan 4.420 nan 0.000 0.215 36 P C 1.002 178.322 177.300 0.033 0.000 1.157 36 P CA 1.865 64.990 63.100 0.041 0.000 0.874 36 P CB -0.135 31.588 31.700 0.038 0.000 0.790 37 A N -0.732 122.104 122.820 0.026 0.000 2.019 37 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 37 A C 1.844 179.442 177.584 0.023 0.000 1.164 37 A CA 1.707 53.757 52.037 0.022 0.000 0.644 37 A CB -1.138 17.871 19.000 0.016 0.000 0.805 37 A HN 0.165 nan 8.150 nan 0.000 0.449 38 N N -0.876 117.840 118.700 0.027 0.000 2.280 38 N HA 0.165 4.905 4.740 -0.000 0.000 0.192 38 N C 1.039 176.571 175.510 0.036 0.000 1.109 38 N CA 0.857 53.924 53.050 0.028 0.000 0.855 38 N CB 0.273 38.777 38.487 0.028 0.000 0.974 38 N HN 0.557 nan 8.380 nan 0.000 0.482 39 G N 1.077 109.901 108.800 0.039 0.000 2.249 39 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 39 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 39 G C -0.116 174.819 174.900 0.057 0.000 1.036 39 G CA -0.070 45.057 45.100 0.046 0.000 0.824 39 G HN 0.211 nan 8.290 nan 0.000 0.504 40 I N 1.435 122.041 120.570 0.061 0.000 2.353 40 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 40 I C 0.981 177.152 176.117 0.089 0.000 0.992 40 I CA 0.188 61.531 61.300 0.072 0.000 1.268 40 I CB 1.013 39.051 38.000 0.064 0.000 1.387 40 I HN 0.343 nan 8.210 nan 0.000 0.478 41 T N 1.774 116.393 114.554 0.108 0.000 2.916 41 T HA 0.951 5.301 4.350 -0.000 0.000 0.292 41 T C -0.142 174.641 174.700 0.137 0.000 1.064 41 T CA -0.611 61.577 62.100 0.147 0.000 1.011 41 T CB 2.725 71.692 68.868 0.165 0.000 1.152 41 T HN 0.985 nan 8.240 nan 0.000 0.510 42 G N -0.127 108.771 108.800 0.163 0.000 2.344 42 G HA2 0.468 4.428 3.960 -0.000 0.000 0.282 42 G HA3 0.468 4.428 3.960 -0.000 0.000 0.282 42 G C -2.523 172.359 174.900 -0.031 0.000 1.281 42 G CA -0.365 44.715 45.100 -0.033 0.000 0.877 42 G HN 1.235 nan 8.290 nan 0.000 0.494 43 L N -0.604 120.470 121.223 -0.249 0.000 2.513 43 L HA 0.895 5.235 4.340 -0.000 0.000 0.261 43 L C -1.774 175.020 176.870 -0.126 0.000 0.945 43 L CA -0.762 53.987 54.840 -0.152 0.000 0.848 43 L CB 1.933 43.877 42.059 -0.192 0.000 1.334 43 L HN 0.980 nan 8.230 nan 0.000 0.407 44 L N 5.106 126.298 121.223 -0.053 0.000 2.362 44 L HA 0.777 5.117 4.340 -0.000 0.000 0.275 44 L C -1.264 175.654 176.870 0.080 0.000 0.998 44 L CA -0.093 54.751 54.840 0.006 0.000 0.820 44 L CB 1.598 43.663 42.059 0.009 0.000 1.270 44 L HN 0.849 nan 8.230 nan 0.000 0.415 45 C N 4.815 124.204 119.300 0.148 0.000 2.408 45 C HA 0.590 5.050 4.460 -0.000 0.000 0.321 45 C C -1.270 173.875 174.990 0.259 0.000 1.245 45 C CA -0.601 58.532 59.018 0.193 0.000 1.523 45 C CB 0.684 28.558 27.740 0.223 0.000 2.178 45 C HN 0.779 nan 8.230 nan 0.000 0.488 46 Y N 4.147 124.475 120.300 0.046 0.000 2.345 46 Y HA 0.547 5.097 4.550 -0.000 0.000 0.331 46 Y C 0.044 175.870 175.900 -0.122 0.000 0.959 46 Y CA -0.044 57.976 58.100 -0.133 0.000 1.204 46 Y CB 1.405 39.744 38.460 -0.201 0.000 1.135 46 Y HN 0.656 nan 8.280 nan 0.000 0.477 47 S N 7.018 122.350 115.700 -0.614 0.000 2.516 47 S HA 0.366 4.836 4.470 -0.000 0.000 0.268 47 S C -0.929 173.213 174.600 -0.764 0.000 1.251 47 S CA -0.838 57.045 58.200 -0.528 0.000 1.153 47 S CB -0.348 62.691 63.200 -0.268 0.000 1.009 47 S HN 0.688 nan 8.310 nan 0.000 0.479 48 K N 4.175 123.982 120.400 -0.988 0.000 2.472 48 K HA -0.029 4.291 4.320 -0.000 0.000 0.269 48 K C -1.583 174.785 176.600 -0.386 0.000 1.056 48 K CA -0.203 55.639 56.287 -0.743 0.000 1.158 48 K CB 0.197 32.491 32.500 -0.343 0.000 0.821 48 K HN 0.437 nan 8.250 nan 0.000 0.486 49 P HA 0.076 nan 4.420 nan 0.000 0.261 49 P C -0.601 176.530 177.300 -0.282 0.000 1.268 49 P CA 0.074 63.034 63.100 -0.234 0.000 0.833 49 P CB 0.632 32.291 31.700 -0.068 0.000 1.231 50 A N 0.104 122.696 122.820 -0.381 0.000 2.304 50 A HA 0.604 4.924 4.320 -0.000 0.000 0.301 50 A C -0.623 176.797 177.584 -0.273 0.000 1.132 50 A CA -0.399 51.504 52.037 -0.224 0.000 0.819 50 A CB 0.210 19.126 19.000 -0.141 0.000 1.094 50 A HN 0.010 nan 8.150 nan 0.000 0.492 51 F N 0.536 120.548 119.950 0.104 0.000 2.425 51 F HA 0.602 5.129 4.527 -0.000 0.000 0.331 51 F C -0.046 175.725 175.800 -0.048 0.000 1.085 51 F CA -0.581 57.483 58.000 0.107 0.000 1.028 51 F CB 1.970 41.067 39.000 0.160 0.000 1.177 51 F HN 0.443 nan 8.300 nan 0.000 0.487 52 L N 3.310 124.607 121.223 0.124 0.000 2.439 52 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 52 L C -1.281 175.502 176.870 -0.145 0.000 0.972 52 L CA -0.183 54.612 54.840 -0.075 0.000 0.836 52 L CB 1.794 43.844 42.059 -0.014 0.000 1.255 52 L HN 0.694 nan 8.230 nan 0.000 0.404 53 Q N 2.940 122.494 119.800 -0.409 0.000 2.389 53 Q HA 0.728 5.068 4.340 -0.000 0.000 0.277 53 Q C -2.104 173.766 176.000 -0.216 0.000 1.082 53 Q CA -0.724 54.894 55.803 -0.308 0.000 0.810 53 Q CB 2.983 31.537 28.738 -0.307 0.000 1.374 53 Q HN 0.630 nan 8.270 nan 0.000 0.422 54 V N 5.083 124.899 119.914 -0.165 0.000 2.555 54 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 54 V C -1.500 174.547 176.094 -0.078 0.000 1.038 54 V CA -0.520 61.699 62.300 -0.135 0.000 0.887 54 V CB 1.554 33.216 31.823 -0.268 0.000 0.991 54 V HN 0.773 nan 8.190 nan 0.000 0.434 55 L N 6.035 127.272 121.223 0.023 0.000 2.410 55 L HA 0.699 5.039 4.340 -0.000 0.000 0.270 55 L C -0.606 176.314 176.870 0.084 0.000 0.983 55 L CA -0.519 54.361 54.840 0.066 0.000 0.822 55 L CB 2.238 44.367 42.059 0.116 0.000 1.285 55 L HN 0.626 nan 8.230 nan 0.000 0.409 56 E N 1.426 121.686 120.200 0.100 0.000 2.288 56 E HA 0.852 5.202 4.350 -0.000 0.000 0.268 56 E C -0.399 176.266 176.600 0.109 0.000 0.885 56 E CA -0.854 55.618 56.400 0.121 0.000 0.767 56 E CB 2.986 32.774 29.700 0.147 0.000 1.220 56 E HN 0.756 nan 8.360 nan 0.000 0.427 57 G N 1.208 110.076 108.800 0.113 0.000 2.324 57 G HA2 0.096 4.056 3.960 -0.000 0.000 0.293 57 G HA3 0.096 4.056 3.960 -0.000 0.000 0.293 57 G C -1.353 173.612 174.900 0.108 0.000 1.297 57 G CA -0.930 44.227 45.100 0.094 0.000 0.853 57 G HN 0.644 nan 8.290 nan 0.000 0.535 58 E N -0.977 119.270 120.200 0.079 0.000 2.404 58 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 58 E C 1.431 178.047 176.600 0.027 0.000 1.074 58 E CA 0.005 56.448 56.400 0.072 0.000 0.917 58 E CB 1.289 31.015 29.700 0.045 0.000 0.965 58 E HN 0.703 nan 8.360 nan 0.000 0.433 59 C N 2.386 121.657 119.300 -0.048 0.000 2.398 59 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 59 C C 2.461 177.343 174.990 -0.181 0.000 1.222 59 C CA 1.775 60.608 59.018 -0.309 0.000 1.746 59 C CB -1.184 26.202 27.740 -0.590 0.000 2.039 59 C HN 1.084 nan 8.230 nan 0.000 0.470 60 E N -0.807 119.335 120.200 -0.097 0.000 2.085 60 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 60 E C 2.258 178.851 176.600 -0.011 0.000 0.994 60 E CA 1.480 57.853 56.400 -0.046 0.000 0.801 60 E CB -0.071 29.614 29.700 -0.025 0.000 0.743 60 E HN 0.649 nan 8.360 nan 0.000 0.453 61 Q N -0.104 119.695 119.800 -0.001 0.000 2.137 61 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 61 Q C 2.426 178.445 176.000 0.030 0.000 0.960 61 Q CA 0.790 56.605 55.803 0.020 0.000 0.847 61 Q CB -0.310 28.444 28.738 0.027 0.000 0.915 61 Q HN 0.248 nan 8.270 nan 0.000 0.448 62 V N 2.501 122.431 119.914 0.026 0.000 2.287 62 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 62 V C 2.079 178.194 176.094 0.034 0.000 1.053 62 V CA 1.792 64.117 62.300 0.041 0.000 1.027 62 V CB -0.556 31.301 31.823 0.057 0.000 0.646 62 V HN 0.388 nan 8.190 nan 0.000 0.447 63 N N -0.410 118.299 118.700 0.014 0.000 2.142 63 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 63 N C 1.982 177.582 175.510 0.151 0.000 1.023 63 N CA 1.221 54.311 53.050 0.066 0.000 0.852 63 N CB -0.242 38.309 38.487 0.107 0.000 0.998 63 N HN 0.507 nan 8.380 nan 0.000 0.424 64 E N 1.039 121.302 120.200 0.104 0.000 2.038 64 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 64 E C 1.440 178.072 176.600 0.054 0.000 1.000 64 E CA 1.291 57.743 56.400 0.087 0.000 0.803 64 E CB -0.174 29.553 29.700 0.046 0.000 0.750 64 E HN 0.230 nan 8.360 nan 0.000 0.448 65 T N 0.517 115.094 114.554 0.039 0.000 2.708 65 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 65 T C 1.640 176.332 174.700 -0.013 0.000 1.037 65 T CA 1.548 63.660 62.100 0.020 0.000 1.146 65 T CB -0.630 68.263 68.868 0.042 0.000 0.865 65 T HN 0.294 nan 8.240 nan 0.000 0.435 66 Y N 1.950 122.162 120.300 -0.147 0.000 2.097 66 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 66 Y C 2.550 178.270 175.900 -0.300 0.000 1.152 66 Y CA 1.561 59.487 58.100 -0.289 0.000 1.136 66 Y CB -0.651 37.564 38.460 -0.408 0.000 0.975 66 Y HN 0.370 nan 8.280 nan 0.000 0.498 67 H N -0.178 118.759 119.070 -0.221 0.000 2.491 67 H HA -0.075 4.481 4.556 -0.000 0.000 0.290 67 H C 2.319 177.501 175.328 -0.243 0.000 1.050 67 H CA 1.548 57.428 56.048 -0.281 0.000 1.309 67 H CB -0.175 29.535 29.762 -0.087 0.000 1.392 67 H HN 0.413 nan 8.280 nan 0.000 0.554 68 R N 0.752 121.198 120.500 -0.090 0.000 2.100 68 R HA -0.001 4.339 4.340 -0.000 0.000 0.220 68 R C 2.202 178.428 176.300 -0.124 0.000 1.091 68 R CA 0.488 56.540 56.100 -0.079 0.000 0.986 68 R CB -0.058 30.217 30.300 -0.042 0.000 0.888 68 R HN 0.132 nan 8.270 nan 0.000 0.444 69 I N 1.372 121.829 120.570 -0.188 0.000 2.208 69 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 69 I C 2.331 178.377 176.117 -0.118 0.000 1.097 69 I CA 1.424 62.626 61.300 -0.163 0.000 1.363 69 I CB -0.229 37.655 38.000 -0.193 0.000 1.051 69 I HN 0.175 nan 8.210 nan 0.000 0.413 70 V N 0.062 119.754 119.914 -0.370 0.000 2.720 70 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 70 V C 2.130 178.136 176.094 -0.146 0.000 1.082 70 V CA 1.860 63.952 62.300 -0.346 0.000 1.101 70 V CB -1.193 30.337 31.823 -0.488 0.000 0.693 70 V HN 0.714 nan 8.190 nan 0.000 0.479 71 Q N 0.184 119.926 119.800 -0.096 0.000 2.444 71 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 71 Q C 0.744 176.744 176.000 0.001 0.000 0.948 71 Q CA 0.395 56.172 55.803 -0.043 0.000 0.946 71 Q CB -0.273 28.438 28.738 -0.044 0.000 1.027 71 Q HN 0.680 nan 8.270 nan 0.000 0.513 72 D N 1.248 121.672 120.400 0.040 0.000 2.383 72 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 72 D C 0.619 176.997 176.300 0.130 0.000 1.166 72 D CA 0.765 54.798 54.000 0.056 0.000 0.879 72 D CB 1.288 42.079 40.800 -0.015 0.000 1.164 72 D HN 0.455 nan 8.370 nan 0.000 0.462 73 E N 3.737 123.982 120.200 0.075 0.000 2.478 73 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 73 E C 1.731 178.410 176.600 0.133 0.000 1.046 73 E CA 0.632 57.088 56.400 0.093 0.000 0.870 73 E CB -0.321 nan 29.700 nan 0.000 0.818 73 E HN 0.520 nan 8.360 nan 0.000 0.527 74 R N -0.548 120.023 120.500 0.119 0.000 2.310 74 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 74 R C 0.562 177.021 176.300 0.265 0.000 0.933 74 R CA 0.774 56.945 56.100 0.118 0.000 1.054 74 R CB -0.206 30.096 30.300 0.003 0.000 0.985 74 R HN 0.870 nan 8.270 nan 0.000 0.489 75 H N -2.419 116.724 119.070 0.123 0.000 2.990 75 H HA 0.431 4.987 4.556 -0.000 0.000 0.336 75 H C -1.081 174.334 175.328 0.144 0.000 1.306 75 H CA -1.352 54.782 56.048 0.144 0.000 1.118 75 H CB 1.258 31.133 29.762 0.187 0.000 1.856 75 H HN 0.092 nan 8.280 nan 0.000 0.538 76 H N -2.072 117.031 119.070 0.055 0.000 2.933 76 H HA 0.528 5.084 4.556 -0.000 0.000 0.310 76 H C -0.668 174.640 175.328 -0.034 0.000 1.351 76 H CA -0.691 55.331 56.048 -0.044 0.000 1.137 76 H CB 1.103 30.878 29.762 0.021 0.000 1.853 76 H HN 0.754 nan 8.280 nan 0.000 0.539 77 S N 0.457 116.254 115.700 0.162 0.000 3.706 77 S HA -0.121 4.349 4.470 -0.000 0.000 0.363 77 S C -2.480 172.149 174.600 0.048 0.000 0.999 77 S CA 0.389 58.662 58.200 0.123 0.000 1.143 77 S CB -2.067 61.256 63.200 0.205 0.000 0.902 77 S HN 0.828 nan 8.310 nan 0.000 0.476 78 P HA 0.222 nan 4.420 nan 0.000 0.271 78 P C -0.472 176.911 177.300 0.138 0.000 1.216 78 P CA 0.201 63.343 63.100 0.071 0.000 0.771 78 P CB 0.511 32.194 31.700 -0.029 0.000 0.864 79 Q N 2.964 122.883 119.800 0.198 0.000 2.363 79 Q HA 0.399 4.739 4.340 -0.000 0.000 0.265 79 Q C 0.026 176.131 176.000 0.175 0.000 1.032 79 Q CA -0.639 55.254 55.803 0.150 0.000 0.746 79 Q CB 1.540 30.344 28.738 0.111 0.000 1.237 79 Q HN 0.512 nan 8.270 nan 0.000 0.475 80 I N 3.322 123.960 120.570 0.114 0.000 2.587 80 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 80 I C 1.415 177.556 176.117 0.041 0.000 1.134 80 I CA 0.288 61.610 61.300 0.036 0.000 1.410 80 I CB 0.377 38.333 38.000 -0.074 0.000 1.392 80 I HN 0.583 nan 8.210 nan 0.000 0.545 81 I N 4.188 124.785 120.570 0.045 0.000 2.628 81 I HA 0.094 4.264 4.170 -0.000 0.000 0.255 81 I C 0.919 177.044 176.117 0.014 0.000 1.119 81 I CA 0.763 62.082 61.300 0.031 0.000 1.448 81 I CB 0.223 38.240 38.000 0.028 0.000 1.133 81 I HN 0.635 nan 8.210 nan 0.000 0.438 82 E N -0.296 119.907 120.200 0.005 0.000 2.354 82 E HA 0.308 4.658 4.350 -0.000 0.000 0.283 82 E C -1.970 174.624 176.600 -0.009 0.000 0.938 82 E CA -0.577 55.822 56.400 -0.001 0.000 0.777 82 E CB 2.641 32.342 29.700 0.002 0.000 1.222 82 E HN 0.103 nan 8.360 nan 0.000 0.423 83 C N 6.677 125.977 119.300 0.000 0.000 2.505 83 C HA 0.825 5.285 4.460 -0.000 0.000 0.342 83 C C -1.171 173.840 174.990 0.035 0.000 1.121 83 C CA -0.296 58.743 59.018 0.036 0.000 1.306 83 C CB -0.057 27.708 27.740 0.042 0.000 1.897 83 C HN 0.782 nan 8.230 nan 0.000 0.446 84 M N 5.266 124.813 119.600 -0.088 0.000 2.682 84 M HA 0.653 5.133 4.480 -0.000 0.000 0.272 84 M C -3.119 172.653 176.300 -0.880 0.000 1.232 84 M CA -1.552 53.537 55.300 -0.352 0.000 0.849 84 M CB 1.526 34.013 32.600 -0.188 0.000 1.695 84 M HN 0.184 nan 8.290 nan 0.000 0.481 85 P HA 0.350 nan 4.420 nan 0.000 0.269 85 P C -1.105 175.982 177.300 -0.355 0.000 1.209 85 P CA -0.105 62.492 63.100 -0.837 0.000 0.776 85 P CB 0.262 31.684 31.700 -0.462 0.000 0.876 86 I N -0.934 119.513 120.570 -0.205 0.000 2.785 86 I HA 0.526 4.695 4.170 -0.000 0.000 0.302 86 I C 1.016 177.100 176.117 -0.054 0.000 1.069 86 I CA -1.230 60.011 61.300 -0.098 0.000 1.045 86 I CB 2.459 40.428 38.000 -0.051 0.000 1.236 86 I HN 0.037 nan 8.210 nan 0.000 0.429 87 R N 2.275 122.751 120.500 -0.041 0.000 2.090 87 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 87 R C 0.111 176.400 176.300 -0.018 0.000 1.110 87 R CA 0.947 57.031 56.100 -0.027 0.000 0.973 87 R CB -0.544 29.739 30.300 -0.028 0.000 0.869 87 R HN 0.814 nan 8.270 nan 0.000 0.440 88 R N -0.886 119.603 120.500 -0.018 0.000 2.712 88 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 88 R C -1.069 175.224 176.300 -0.012 0.000 1.032 88 R CA -0.864 55.226 56.100 -0.017 0.000 0.874 88 R CB 1.166 31.447 30.300 -0.031 0.000 1.256 88 R HN -0.222 nan 8.270 nan 0.000 0.468 89 R N 0.583 121.078 120.500 -0.008 0.000 2.615 89 R HA 0.262 4.602 4.340 -0.000 0.000 0.270 89 R C -0.190 176.071 176.300 -0.066 0.000 1.081 89 R CA -0.284 55.820 56.100 0.007 0.000 1.154 89 R CB 0.472 30.788 30.300 0.027 0.000 1.063 89 R HN 0.744 nan 8.270 nan 0.000 0.519 90 N N -0.445 118.195 118.700 -0.099 0.000 2.193 90 N HA 0.125 4.865 4.740 -0.000 0.000 0.210 90 N C -0.444 174.647 175.510 -0.698 0.000 1.215 90 N CA 0.068 52.876 53.050 -0.404 0.000 0.901 90 N CB 0.648 38.814 38.487 -0.535 0.000 1.060 90 N HN 0.374 nan 8.380 nan 0.000 0.508 91 F N 1.051 120.944 119.950 -0.095 0.000 2.805 91 F HA 0.218 4.745 4.527 -0.000 0.000 0.317 91 F C 1.510 177.229 175.800 -0.135 0.000 1.146 91 F CA -0.417 57.503 58.000 -0.134 0.000 1.265 91 F CB 0.461 39.481 39.000 0.034 0.000 0.992 91 F HN 0.014 nan 8.300 nan 0.000 0.511 92 E N 0.771 120.947 120.200 -0.039 0.000 2.401 92 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 92 E C 1.742 178.311 176.600 -0.050 0.000 1.023 92 E CA 1.566 57.955 56.400 -0.018 0.000 0.859 92 E CB -0.580 29.096 29.700 -0.040 0.000 0.780 92 E HN 0.445 nan 8.360 nan 0.000 0.523 93 V N -3.390 116.411 119.914 -0.189 0.000 3.406 93 V HA 0.137 4.256 4.120 -0.000 0.000 0.263 93 V C 0.326 176.404 176.094 -0.028 0.000 1.172 93 V CA -0.190 61.993 62.300 -0.195 0.000 1.140 93 V CB -0.724 30.885 31.823 -0.356 0.000 0.784 93 V HN 0.108 nan 8.190 nan 0.000 0.467 94 W N 1.382 122.738 121.300 0.094 0.000 2.532 94 W HA 0.597 5.257 4.660 0.000 0.000 0.321 94 W C 1.450 178.011 176.519 0.069 0.000 1.037 94 W CA -0.693 56.701 57.345 0.083 0.000 1.220 94 W CB 1.344 30.866 29.460 0.103 0.000 1.361 94 W HN 0.217 nan 8.180 nan 0.000 0.468 95 S N 1.892 117.753 115.700 0.269 0.000 2.359 95 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 95 S C 0.690 175.377 174.600 0.145 0.000 1.035 95 S CA 1.193 59.490 58.200 0.161 0.000 1.018 95 S CB 0.107 63.369 63.200 0.104 0.000 0.876 95 S HN 0.417 nan 8.310 nan 0.000 0.448 96 M N -0.338 119.341 119.600 0.132 0.000 2.569 96 M HA 0.556 5.036 4.480 -0.000 0.000 0.287 96 M C -1.355 174.911 176.300 -0.056 0.000 1.130 96 M CA -0.555 54.781 55.300 0.060 0.000 0.885 96 M CB 1.034 33.641 32.600 0.013 0.000 1.759 96 M HN 0.469 nan 8.290 nan 0.000 0.515 97 Q N 1.229 120.929 119.800 -0.166 0.000 2.421 97 Q HA 1.006 5.346 4.340 -0.000 0.000 0.280 97 Q C -1.510 174.348 176.000 -0.237 0.000 1.085 97 Q CA -0.507 55.072 55.803 -0.373 0.000 0.807 97 Q CB 2.166 30.332 28.738 -0.952 0.000 1.405 97 Q HN 1.619 nan 8.270 nan 0.000 0.419 98 A N 1.584 124.282 122.820 -0.205 0.000 2.330 98 A HA 0.833 5.153 4.320 -0.000 0.000 0.313 98 A C -1.019 176.510 177.584 -0.091 0.000 1.124 98 A CA -0.456 51.523 52.037 -0.096 0.000 0.774 98 A CB 0.822 19.788 19.000 -0.056 0.000 1.198 98 A HN 0.718 nan 8.150 nan 0.000 0.465 99 I N 2.649 123.212 120.570 -0.012 0.000 2.466 99 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 99 I C 0.493 176.665 176.117 0.092 0.000 1.026 99 I CA -0.188 61.122 61.300 0.018 0.000 1.078 99 I CB 1.588 39.644 38.000 0.093 0.000 1.249 99 I HN 0.750 nan 8.210 nan 0.000 0.429 100 T N 3.475 118.072 114.554 0.072 0.000 2.806 100 T HA 0.724 5.074 4.350 -0.000 0.000 0.290 100 T C -0.321 174.440 174.700 0.101 0.000 0.966 100 T CA -0.621 61.542 62.100 0.106 0.000 1.060 100 T CB 1.558 70.488 68.868 0.103 0.000 0.927 100 T HN 0.241 nan 8.240 nan 0.000 0.485 101 V N 5.631 125.592 119.914 0.078 0.000 2.447 101 V HA 0.545 4.665 4.120 -0.000 0.000 0.292 101 V C -0.112 175.984 176.094 0.004 0.000 1.021 101 V CA -0.798 61.557 62.300 0.093 0.000 0.850 101 V CB 0.784 32.716 31.823 0.182 0.000 1.005 101 V HN 1.155 nan 8.190 nan 0.000 0.426 102 N N 1.846 120.553 118.700 0.011 0.000 3.522 102 N HA 0.286 5.026 4.740 -0.000 0.000 0.328 102 N C 0.186 175.694 175.510 -0.004 0.000 1.623 102 N CA -0.666 52.367 53.050 -0.030 0.000 0.812 102 N CB 1.594 40.048 38.487 -0.055 0.000 2.008 102 N HN 0.291 nan 8.380 nan 0.000 0.601 103 D N -0.337 120.053 120.400 -0.017 0.000 2.312 103 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 103 D C 1.318 177.624 176.300 0.009 0.000 0.964 103 D CA 0.626 54.623 54.000 -0.005 0.000 0.877 103 D CB 0.006 40.795 40.800 -0.018 0.000 0.924 103 D HN 0.436 nan 8.370 nan 0.000 0.515 104 L N -0.280 120.951 121.223 0.012 0.000 2.567 104 L HA 0.177 4.517 4.340 -0.000 0.000 0.225 104 L C 0.779 177.671 176.870 0.036 0.000 1.119 104 L CA -0.160 54.693 54.840 0.021 0.000 0.871 104 L CB 0.132 42.201 42.059 0.017 0.000 1.036 104 L HN -0.149 nan 8.230 nan 0.000 0.459 105 S N -0.186 115.542 115.700 0.046 0.000 2.576 105 S HA 0.013 4.483 4.470 -0.000 0.000 0.272 105 S C 0.560 175.199 174.600 0.064 0.000 1.352 105 S CA -0.166 58.076 58.200 0.070 0.000 1.021 105 S CB 1.015 64.270 63.200 0.091 0.000 0.887 105 S HN 0.235 nan 8.310 nan 0.000 0.542 106 T N 1.048 115.647 114.554 0.075 0.000 2.795 106 T HA 0.012 4.362 4.350 -0.000 0.000 0.314 106 T C 1.391 176.119 174.700 0.047 0.000 1.069 106 T CA -0.319 61.815 62.100 0.057 0.000 1.071 106 T CB 0.175 69.078 68.868 0.058 0.000 0.988 106 T HN 0.587 nan 8.240 nan 0.000 0.543 107 E N 1.688 121.908 120.200 0.034 0.000 2.085 107 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 107 E C 2.191 178.807 176.600 0.026 0.000 0.994 107 E CA 1.805 58.222 56.400 0.028 0.000 0.801 107 E CB -0.444 29.267 29.700 0.019 0.000 0.743 107 E HN 0.908 nan 8.360 nan 0.000 0.453 108 Q N 1.006 120.815 119.800 0.016 0.000 2.096 108 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 108 Q C 2.185 178.196 176.000 0.017 0.000 0.982 108 Q CA 1.843 57.647 55.803 0.002 0.000 0.850 108 Q CB -0.381 28.343 28.738 -0.025 0.000 0.901 108 Q HN 0.105 nan 8.270 nan 0.000 0.422 109 V N 1.352 121.287 119.914 0.036 0.000 2.323 109 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 109 V C 2.298 178.469 176.094 0.127 0.000 1.041 109 V CA 2.014 64.363 62.300 0.082 0.000 1.025 109 V CB -0.507 31.381 31.823 0.109 0.000 0.656 109 V HN 0.351 nan 8.190 nan 0.000 0.451 110 K N -0.105 120.352 120.400 0.095 0.000 2.113 110 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 110 K C 2.120 178.770 176.600 0.083 0.000 1.047 110 K CA 1.949 58.289 56.287 0.088 0.000 0.928 110 K CB -0.417 32.120 32.500 0.061 0.000 0.716 110 K HN 0.467 nan 8.250 nan 0.000 0.446 111 T N 1.719 116.310 114.554 0.063 0.000 2.904 111 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 111 T C 1.803 176.538 174.700 0.059 0.000 1.059 111 T CA 0.624 62.748 62.100 0.040 0.000 1.137 111 T CB -0.009 68.868 68.868 0.014 0.000 0.879 111 T HN 0.123 nan 8.240 nan 0.000 0.467 112 L N 0.741 122.036 121.223 0.119 0.000 2.056 112 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 112 L C 2.580 179.678 176.870 0.379 0.000 1.078 112 L CA 0.985 55.957 54.840 0.220 0.000 0.749 112 L CB -0.420 41.776 42.059 0.228 0.000 0.901 112 L HN 0.150 nan 8.230 nan 0.000 0.433 113 V N -0.240 119.888 119.914 0.356 0.000 2.287 113 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 113 V C 2.360 178.519 176.094 0.108 0.000 1.053 113 V CA 1.679 64.103 62.300 0.206 0.000 1.027 113 V CB -0.464 31.414 31.823 0.092 0.000 0.646 113 V HN 0.328 nan 8.190 nan 0.000 0.447 114 L N 0.212 121.477 121.223 0.071 0.000 2.083 114 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 114 L C 2.442 179.287 176.870 -0.042 0.000 1.083 114 L CA 2.027 56.870 54.840 0.005 0.000 0.752 114 L CB -0.746 41.310 42.059 -0.006 0.000 0.899 114 L HN 0.252 nan 8.230 nan 0.000 0.433 115 K N -1.596 118.758 120.400 -0.077 0.000 2.152 115 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 115 K C 1.168 177.549 176.600 -0.365 0.000 1.048 115 K CA 1.838 57.963 56.287 -0.269 0.000 0.933 115 K CB -0.143 32.110 32.500 -0.412 0.000 0.721 115 K HN 0.454 nan 8.250 nan 0.000 0.447 116 Y N -0.437 119.895 120.300 0.054 0.000 2.531 116 Y HA 0.136 4.686 4.550 -0.000 0.000 0.249 116 Y C 0.308 176.202 175.900 -0.009 0.000 1.168 116 Y CA -0.495 57.630 58.100 0.042 0.000 1.226 116 Y CB 0.996 39.519 38.460 0.106 0.000 1.177 116 Y HN 0.031 nan 8.280 nan 0.000 0.527 117 S N -2.387 113.352 115.700 0.065 0.000 2.672 117 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 117 S C 0.797 175.360 174.600 -0.062 0.000 1.171 117 S CA -0.339 57.869 58.200 0.013 0.000 0.817 117 S CB 0.869 64.075 63.200 0.010 0.000 1.150 117 S HN 0.065 nan 8.310 nan 0.000 0.478 118 G N -0.725 108.015 108.800 -0.099 0.000 2.572 118 G HA2 0.393 4.353 3.960 -0.000 0.000 0.216 118 G HA3 0.393 4.353 3.960 -0.000 0.000 0.216 118 G C -0.191 174.276 174.900 -0.721 0.000 1.133 118 G CA 0.370 45.248 45.100 -0.371 0.000 0.791 118 G HN 0.441 nan 8.290 nan 0.000 0.538 119 F N -2.718 117.217 119.950 -0.025 0.000 2.790 119 F HA 0.470 4.997 4.527 -0.000 0.000 0.337 119 F C 1.178 176.963 175.800 -0.026 0.000 1.163 119 F CA -0.796 57.189 58.000 -0.026 0.000 0.997 119 F CB 1.404 40.385 39.000 -0.031 0.000 1.437 119 F HN -0.267 nan 8.300 nan 0.000 0.512 120 T N -0.900 113.779 114.554 0.208 0.000 3.086 120 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 120 T C 0.266 175.009 174.700 0.071 0.000 1.074 120 T CA 0.695 62.858 62.100 0.105 0.000 0.988 120 T CB -0.468 68.452 68.868 0.087 0.000 0.988 120 T HN 0.619 nan 8.240 nan 0.000 0.530 121 T N 0.838 115.430 114.554 0.064 0.000 2.824 121 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 121 T C -0.370 174.305 174.700 -0.041 0.000 0.995 121 T CA -0.911 61.185 62.100 -0.007 0.000 1.009 121 T CB 1.227 70.066 68.868 -0.048 0.000 0.955 121 T HN 0.086 nan 8.240 nan 0.000 0.452 122 L N 4.101 125.262 121.223 -0.104 0.000 2.361 122 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 122 L C 0.131 176.904 176.870 -0.163 0.000 1.113 122 L CA 0.271 54.994 54.840 -0.195 0.000 0.849 122 L CB -0.046 41.841 42.059 -0.286 0.000 1.155 122 L HN 0.720 nan 8.230 nan 0.000 0.452 123 R N 5.867 126.287 120.500 -0.134 0.000 2.487 123 R HA 0.274 4.614 4.340 -0.000 0.000 0.288 123 R C -2.002 174.249 176.300 -0.081 0.000 1.394 123 R CA -1.464 54.582 56.100 -0.090 0.000 1.155 123 R CB 1.045 31.321 30.300 -0.040 0.000 1.156 123 R HN 0.461 nan 8.270 nan 0.000 0.553 124 P HA -0.240 nan 4.420 nan 0.000 0.216 124 P C 1.420 178.705 177.300 -0.025 0.000 1.150 124 P CA 1.430 64.493 63.100 -0.062 0.000 0.843 124 P CB 0.273 31.946 31.700 -0.045 0.000 0.787 125 S N -0.915 114.777 115.700 -0.012 0.000 2.500 125 S HA -0.063 4.407 4.470 -0.000 0.000 0.239 125 S C 1.677 176.283 174.600 0.011 0.000 0.989 125 S CA 1.018 59.221 58.200 0.006 0.000 0.951 125 S CB -1.016 62.190 63.200 0.010 0.000 0.759 125 S HN 0.138 nan 8.310 nan 0.000 0.523 126 A N 0.273 123.097 122.820 0.007 0.000 2.387 126 A HA 0.645 4.965 4.320 -0.000 0.000 0.234 126 A C 0.460 178.053 177.584 0.016 0.000 1.253 126 A CA -0.470 51.581 52.037 0.023 0.000 0.894 126 A CB -0.133 18.896 19.000 0.048 0.000 0.963 126 A HN 0.592 nan 8.150 nan 0.000 0.508 127 M N 0.956 120.559 119.600 0.004 0.000 2.457 127 M HA 0.340 4.820 4.480 -0.000 0.000 0.300 127 M C -1.108 175.199 176.300 0.011 0.000 1.141 127 M CA -0.976 54.328 55.300 0.007 0.000 0.901 127 M CB 2.140 34.730 32.600 -0.016 0.000 1.687 127 M HN 0.346 nan 8.290 nan 0.000 0.449 128 D N 1.885 122.297 120.400 0.020 0.000 2.398 128 D HA 0.290 4.930 4.640 -0.000 0.000 0.247 128 D C -2.188 174.120 176.300 0.013 0.000 1.227 128 D CA -1.614 52.398 54.000 0.018 0.000 0.980 128 D CB 0.093 40.907 40.800 0.023 0.000 1.106 128 D HN 0.180 nan 8.370 nan 0.000 0.493 129 P HA -0.139 nan 4.420 nan 0.000 0.216 129 P C 1.176 178.479 177.300 0.004 0.000 1.150 129 P CA 1.354 64.459 63.100 0.008 0.000 0.837 129 P CB 0.080 31.785 31.700 0.008 0.000 0.786 130 E N -0.096 120.108 120.200 0.007 0.000 2.077 130 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 130 E C 1.973 178.558 176.600 -0.025 0.000 0.989 130 E CA 1.107 57.509 56.400 0.004 0.000 0.800 130 E CB -0.200 29.514 29.700 0.022 0.000 0.746 130 E HN 0.278 nan 8.360 nan 0.000 0.452 131 Q N -0.396 119.399 119.800 -0.009 0.000 2.123 131 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 131 Q C 2.433 178.357 176.000 -0.127 0.000 0.966 131 Q CA 1.375 57.148 55.803 -0.049 0.000 0.845 131 Q CB -0.049 28.738 28.738 0.081 0.000 0.907 131 Q HN 0.386 nan 8.270 nan 0.000 0.439 132 C N 0.302 119.578 119.300 -0.041 0.000 2.413 132 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 132 C C 2.559 177.566 174.990 0.029 0.000 1.236 132 C CA 0.559 59.578 59.018 0.001 0.000 1.735 132 C CB -0.913 26.830 27.740 0.004 0.000 2.031 132 C HN 0.513 nan 8.230 nan 0.000 0.474 133 L N 1.844 123.068 121.223 0.001 0.000 2.017 133 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 133 L C 2.076 178.939 176.870 -0.011 0.000 1.073 133 L CA 1.977 56.841 54.840 0.040 0.000 0.745 133 L CB -1.127 40.956 42.059 0.040 0.000 0.894 133 L HN 0.284 nan 8.230 nan 0.000 0.432 134 N N -0.691 117.909 118.700 -0.166 0.000 2.166 134 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 134 N C 1.860 177.098 175.510 -0.454 0.000 1.019 134 N CA 1.685 54.546 53.050 -0.316 0.000 0.856 134 N CB -0.583 37.627 38.487 -0.461 0.000 0.993 134 N HN 0.503 nan 8.380 nan 0.000 0.426 135 F N 1.554 121.076 119.950 -0.713 0.000 2.095 135 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 135 F C 2.039 177.818 175.800 -0.035 0.000 1.104 135 F CA 1.169 58.971 58.000 -0.331 0.000 1.232 135 F CB -0.203 38.690 39.000 -0.179 0.000 0.987 135 F HN -0.052 nan 8.300 nan 0.000 0.475 136 L N -0.160 121.037 121.223 -0.043 0.000 2.056 136 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 136 L C 2.449 179.406 176.870 0.146 0.000 1.078 136 L CA 1.004 55.864 54.840 0.032 0.000 0.749 136 L CB -0.682 41.486 42.059 0.182 0.000 0.901 136 L HN 0.241 nan 8.230 nan 0.000 0.433 137 L N -0.492 120.803 121.223 0.120 0.000 2.046 137 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 137 L C 2.150 179.005 176.870 -0.026 0.000 1.077 137 L CA 1.141 55.994 54.840 0.022 0.000 0.747 137 L CB -0.561 41.462 42.059 -0.059 0.000 0.896 137 L HN 0.287 nan 8.230 nan 0.000 0.432 138 D N -0.110 120.253 120.400 -0.061 0.000 2.123 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 138 D C 2.101 178.336 176.300 -0.109 0.000 0.976 138 D CA 1.012 54.983 54.000 -0.049 0.000 0.831 138 D CB -0.057 40.775 40.800 0.053 0.000 0.974 138 D HN 0.258 nan 8.370 nan 0.000 0.469 139 I N 0.648 121.064 120.570 -0.257 0.000 2.493 139 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 139 I C 1.965 178.076 176.117 -0.009 0.000 1.160 139 I CA 0.733 61.891 61.300 -0.236 0.000 1.445 139 I CB 0.113 37.832 38.000 -0.468 0.000 1.086 139 I HN -0.095 nan 8.210 nan 0.000 0.433 140 A N 0.525 123.415 122.820 0.117 0.000 2.070 140 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 140 A C 2.174 179.914 177.584 0.260 0.000 1.159 140 A CA 1.496 53.751 52.037 0.363 0.000 0.656 140 A CB -0.431 18.836 19.000 0.444 0.000 0.800 140 A HN 0.475 nan 8.150 nan 0.000 0.453 141 K N -0.167 120.280 120.400 0.078 0.000 2.400 141 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 141 K C 1.669 178.261 176.600 -0.014 0.000 1.033 141 K CA 0.951 57.255 56.287 0.029 0.000 1.021 141 K CB -0.203 32.286 32.500 -0.018 0.000 0.808 141 K HN 0.797 nan 8.250 nan 0.000 0.505 142 I N -2.034 118.475 120.570 -0.101 0.000 2.333 142 I HA -0.075 4.095 4.170 -0.000 0.000 0.246 142 I C 0.573 176.493 176.117 -0.328 0.000 1.106 142 I CA 0.688 61.812 61.300 -0.294 0.000 1.411 142 I CB -0.276 37.412 38.000 -0.520 0.000 1.082 142 I HN -0.178 nan 8.210 nan 0.000 0.420 143 Y N 0.000 120.340 120.300 0.067 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 143 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758