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 2ae8_1_E DATA FIRST_RESID 0 DATA SEQUENCE AXIYQKQRNX XXXQLNISIS DDQSPSHINT GVGFLNHXLT LFTFHSGLSL DATA SEQUENCE NIEAQXXXXX DDHHVTEDIG IVIGQLLLEX IKDKKHFVRY GTXYIPXDET DATA SEQUENCE LARVVVDISG RPYLSFNASL SKEKVGTFDT ELVEEFFRAV VINARLTTHI DATA SEQUENCE DLIRGGNTHH EIEAIFKAFS RALGIALTAT 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.575 177.584 -0.014 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 Y N 5.037 125.352 120.300 0.024 0.000 2.330 3 Y HA 0.639 5.189 4.550 0.000 0.000 0.336 3 Y C 0.184 176.100 175.900 0.026 0.000 1.036 3 Y CA -0.225 57.889 58.100 0.022 0.000 1.125 3 Y CB 1.443 39.917 38.460 0.024 0.000 1.194 3 Y HN 0.439 nan 8.280 nan 0.000 0.469 4 Q N 3.710 123.596 119.800 0.142 0.000 2.416 4 Q HA 0.527 4.867 4.340 0.000 0.000 0.281 4 Q C -1.955 174.090 176.000 0.075 0.000 1.067 4 Q CA -1.103 54.756 55.803 0.093 0.000 0.809 4 Q CB 2.935 31.705 28.738 0.053 0.000 1.418 4 Q HN 0.800 nan 8.270 nan 0.000 0.411 5 K N 1.821 122.258 120.400 0.061 0.000 2.542 5 K HA 0.334 4.654 4.320 0.000 0.000 0.259 5 K C -1.910 174.712 176.600 0.036 0.000 0.932 5 K CA -0.377 55.938 56.287 0.046 0.000 0.820 5 K CB 2.309 34.836 32.500 0.045 0.000 1.345 5 K HN 0.579 nan 8.250 nan 0.000 0.432 6 Q N 3.166 122.982 119.800 0.027 0.000 2.333 6 Q HA 0.411 4.751 4.340 0.000 0.000 0.267 6 Q C -1.411 174.599 176.000 0.018 0.000 1.012 6 Q CA -0.864 54.952 55.803 0.023 0.000 0.824 6 Q CB 1.593 30.343 28.738 0.019 0.000 1.290 6 Q HN 0.570 nan 8.270 nan 0.000 0.449 7 R N 3.908 124.418 120.500 0.016 0.000 2.500 7 R HA 0.422 4.762 4.340 0.000 0.000 0.299 7 R C -1.454 174.851 176.300 0.009 0.000 1.038 7 R CA -0.283 55.824 56.100 0.011 0.000 0.903 7 R CB 0.729 31.036 30.300 0.011 0.000 1.177 7 R HN 0.746 nan 8.270 nan 0.000 0.455 14 L N 1.554 122.791 121.223 0.023 0.000 2.410 14 L HA 0.698 5.038 4.340 0.000 0.000 0.270 14 L C -0.685 176.203 176.870 0.030 0.000 0.983 14 L CA -0.983 53.874 54.840 0.029 0.000 0.822 14 L CB 2.114 44.192 42.059 0.030 0.000 1.285 14 L HN 0.401 nan 8.230 nan 0.000 0.409 15 N N 3.806 122.527 118.700 0.036 0.000 2.443 15 N HA 0.649 5.389 4.740 0.000 0.000 0.269 15 N C -1.433 174.107 175.510 0.049 0.000 0.985 15 N CA -0.200 52.873 53.050 0.039 0.000 0.921 15 N CB 1.380 39.889 38.487 0.036 0.000 1.195 15 N HN 0.481 nan 8.380 nan 0.000 0.492 16 I N 1.251 121.851 120.570 0.051 0.000 2.582 16 I HA 0.371 4.541 4.170 0.000 0.000 0.292 16 I C -0.365 175.797 176.117 0.074 0.000 1.066 16 I CA -0.686 60.651 61.300 0.062 0.000 1.053 16 I CB 2.114 40.148 38.000 0.056 0.000 1.241 16 I HN 0.506 nan 8.210 nan 0.000 0.421 17 S N 6.514 122.266 115.700 0.087 0.000 2.548 17 S HA 0.803 5.273 4.470 0.000 0.000 0.286 17 S C -1.051 173.626 174.600 0.129 0.000 1.098 17 S CA -0.690 57.573 58.200 0.105 0.000 0.930 17 S CB 2.342 65.593 63.200 0.085 0.000 1.070 17 S HN 0.600 nan 8.310 nan 0.000 0.480 18 I N 1.452 122.121 120.570 0.165 0.000 2.647 18 I HA 0.702 4.872 4.170 0.000 0.000 0.295 18 I C -1.029 175.217 176.117 0.215 0.000 1.078 18 I CA -0.198 61.211 61.300 0.180 0.000 1.048 18 I CB 2.254 40.357 38.000 0.170 0.000 1.239 18 I HN 0.853 nan 8.210 nan 0.000 0.421 19 S N 4.054 119.855 115.700 0.168 0.000 2.540 19 S HA 0.285 4.755 4.470 0.000 0.000 0.275 19 S C -0.967 173.695 174.600 0.103 0.000 1.123 19 S CA -0.609 57.685 58.200 0.157 0.000 0.907 19 S CB 1.511 64.773 63.200 0.104 0.000 1.081 19 S HN 0.678 nan 8.310 nan 0.000 0.476 20 D N 3.110 123.569 120.400 0.098 0.000 2.994 20 D HA 0.249 4.889 4.640 0.000 0.000 0.240 20 D C -0.195 176.119 176.300 0.023 0.000 1.195 20 D CA -0.009 54.015 54.000 0.040 0.000 0.957 20 D CB -0.278 40.543 40.800 0.035 0.000 1.105 20 D HN 0.662 nan 8.370 nan 0.000 0.477 21 D N -1.449 118.962 120.400 0.019 0.000 2.798 21 D HA 0.164 4.804 4.640 0.000 0.000 0.308 21 D C 0.079 176.377 176.300 -0.003 0.000 1.187 21 D CA -0.477 53.528 54.000 0.008 0.000 1.033 21 D CB 0.512 41.323 40.800 0.018 0.000 1.445 21 D HN -0.257 nan 8.370 nan 0.000 0.550 22 Q N -0.068 119.730 119.800 -0.004 0.000 2.225 22 Q HA 0.268 4.608 4.340 0.000 0.000 0.259 22 Q C -0.347 175.660 176.000 0.012 0.000 0.872 22 Q CA -0.252 55.548 55.803 -0.004 0.000 1.042 22 Q CB -0.047 28.682 28.738 -0.014 0.000 1.142 22 Q HN 0.535 nan 8.270 nan 0.000 0.463 23 S N 0.856 116.569 115.700 0.020 0.000 2.572 23 S HA 0.384 4.854 4.470 0.000 0.000 0.279 23 S C -2.145 172.478 174.600 0.038 0.000 1.341 23 S CA -1.105 57.112 58.200 0.028 0.000 1.043 23 S CB 0.406 63.624 63.200 0.030 0.000 0.887 23 S HN 0.087 nan 8.310 nan 0.000 0.516 24 P HA 0.077 nan 4.420 nan 0.000 0.266 24 P C -0.611 176.730 177.300 0.069 0.000 1.186 24 P CA 0.004 63.135 63.100 0.052 0.000 0.767 24 P CB 0.253 31.982 31.700 0.048 0.000 0.820 25 S N 1.281 117.026 115.700 0.076 0.000 2.437 25 S HA 0.236 4.706 4.470 0.000 0.000 0.305 25 S C -0.315 174.347 174.600 0.102 0.000 1.109 25 S CA -0.394 57.859 58.200 0.088 0.000 1.099 25 S CB 0.235 63.481 63.200 0.077 0.000 1.004 25 S HN 0.486 nan 8.310 nan 0.000 0.475 26 H N 4.068 123.149 119.070 0.019 0.000 2.551 26 H HA 0.489 5.045 4.556 0.000 0.000 0.321 26 H C -1.341 173.986 175.328 -0.001 0.000 1.028 26 H CA -0.540 55.510 56.048 0.003 0.000 1.215 26 H CB 0.337 30.101 29.762 0.003 0.000 1.414 26 H HN 0.499 nan 8.280 nan 0.000 0.480 27 I N 5.300 125.620 120.570 -0.416 0.000 2.411 27 I HA 0.089 4.259 4.170 0.000 0.000 0.284 27 I C -0.246 175.644 176.117 -0.379 0.000 1.012 27 I CA -0.475 60.652 61.300 -0.288 0.000 1.119 27 I CB 1.191 39.089 38.000 -0.171 0.000 1.261 27 I HN 0.469 nan 8.210 nan 0.000 0.448 28 N N 3.669 122.213 118.700 -0.259 0.000 2.762 28 N HA 0.153 4.893 4.740 0.000 0.000 0.252 28 N C 0.566 176.033 175.510 -0.073 0.000 1.269 28 N CA -0.364 52.584 53.050 -0.171 0.000 0.799 28 N CB 0.872 39.308 38.487 -0.086 0.000 1.173 28 N HN 0.616 nan 8.380 nan 0.000 0.516 29 T N -1.451 113.051 114.554 -0.085 0.000 3.065 29 T HA 0.238 4.588 4.350 0.000 0.000 0.252 29 T C 1.408 176.098 174.700 -0.018 0.000 1.099 29 T CA 0.628 62.700 62.100 -0.045 0.000 1.063 29 T CB -0.077 68.751 68.868 -0.068 0.000 0.948 29 T HN 0.504 nan 8.240 nan 0.000 0.506 30 G N 0.707 109.492 108.800 -0.027 0.000 2.184 30 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 30 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 30 G C 0.067 174.975 174.900 0.013 0.000 0.975 30 G CA 0.113 45.212 45.100 -0.002 0.000 0.642 30 G HN 0.810 nan 8.290 nan 0.000 0.536 31 V N 1.120 121.035 119.914 0.001 0.000 2.326 31 V HA 0.618 4.738 4.120 0.000 0.000 0.281 31 V C 1.721 177.805 176.094 -0.017 0.000 1.015 31 V CA 0.150 62.474 62.300 0.041 0.000 0.823 31 V CB 0.694 32.574 31.823 0.095 0.000 1.009 31 V HN 0.503 nan 8.190 nan 0.000 0.436 32 G N 3.147 111.961 108.800 0.024 0.000 2.529 32 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 32 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 32 G C 1.244 176.151 174.900 0.012 0.000 1.177 32 G CA 1.301 46.408 45.100 0.011 0.000 0.773 32 G HN 0.652 nan 8.290 nan 0.000 0.573 33 F N 0.562 120.423 119.950 -0.148 0.000 2.186 33 F HA 0.094 4.621 4.527 0.000 0.000 0.299 33 F C 2.291 177.774 175.800 -0.528 0.000 1.090 33 F CA 1.026 58.843 58.000 -0.306 0.000 1.307 33 F CB -0.178 38.497 39.000 -0.541 0.000 1.019 33 F HN 0.104 nan 8.300 nan 0.000 0.489 34 L N 1.025 121.925 121.223 -0.539 0.000 2.083 34 L HA -0.227 4.113 4.340 0.000 0.000 0.209 34 L C 2.043 178.606 176.870 -0.512 0.000 1.083 34 L CA 1.676 56.157 54.840 -0.598 0.000 0.752 34 L CB -1.174 40.683 42.059 -0.337 0.000 0.899 34 L HN 0.068 nan 8.230 nan 0.000 0.433 35 N N -0.929 117.542 118.700 -0.381 0.000 2.036 35 N HA -0.180 4.560 4.740 0.000 0.000 0.195 35 N C 0.886 176.131 175.510 -0.442 0.000 1.037 35 N CA 1.116 53.937 53.050 -0.382 0.000 0.855 35 N CB -0.621 37.637 38.487 -0.381 0.000 1.033 35 N HN 0.476 nan 8.380 nan 0.000 0.423 39 T N 1.232 115.758 114.554 -0.048 0.000 2.746 39 T HA -0.091 4.259 4.350 0.000 0.000 0.267 39 T C 1.868 176.641 174.700 0.123 0.000 1.039 39 T CA 1.571 63.682 62.100 0.018 0.000 1.142 39 T CB -0.132 68.700 68.868 -0.059 0.000 0.866 39 T HN 0.122 nan 8.240 nan 0.000 0.444 40 L N 0.049 121.344 121.223 0.120 0.000 2.042 40 L HA -0.079 4.261 4.340 0.000 0.000 0.210 40 L C 2.265 179.403 176.870 0.446 0.000 1.076 40 L CA 1.466 56.486 54.840 0.300 0.000 0.749 40 L CB -0.611 41.587 42.059 0.232 0.000 0.893 40 L HN 0.222 nan 8.230 nan 0.000 0.432 41 F N 1.221 121.336 119.950 0.276 0.000 2.095 41 F HA -0.315 4.212 4.527 0.000 0.000 0.298 41 F C 2.781 178.733 175.800 0.253 0.000 1.104 41 F CA 2.233 60.439 58.000 0.343 0.000 1.232 41 F CB -0.549 38.673 39.000 0.369 0.000 0.987 41 F HN 0.201 nan 8.300 nan 0.000 0.475 42 T N -1.566 113.098 114.554 0.184 0.000 2.746 42 T HA -0.276 4.074 4.350 0.000 0.000 0.267 42 T C 1.937 176.619 174.700 -0.031 0.000 1.039 42 T CA 1.482 63.596 62.100 0.024 0.000 1.142 42 T CB -1.450 67.497 68.868 0.132 0.000 0.866 42 T HN 0.390 nan 8.240 nan 0.000 0.444 43 F N 1.985 121.885 119.950 -0.084 0.000 2.113 43 F HA -0.053 4.474 4.527 0.000 0.000 0.297 43 F C 2.601 178.228 175.800 -0.288 0.000 1.103 43 F CA 1.538 59.423 58.000 -0.193 0.000 1.248 43 F CB -0.303 38.550 39.000 -0.246 0.000 0.999 43 F HN 0.227 nan 8.300 nan 0.000 0.475 44 H N -1.088 117.976 119.070 -0.010 0.000 2.482 44 H HA 0.025 4.581 4.556 0.000 0.000 0.286 44 H C 2.453 177.646 175.328 -0.224 0.000 1.017 44 H CA 1.300 57.287 56.048 -0.102 0.000 1.322 44 H CB -0.302 29.522 29.762 0.102 0.000 1.426 44 H HN 0.366 nan 8.280 nan 0.000 0.546 45 S N -0.746 114.797 115.700 -0.260 0.000 2.478 45 S HA 0.113 4.583 4.470 0.000 0.000 0.222 45 S C 1.873 176.293 174.600 -0.300 0.000 1.008 45 S CA 0.681 58.658 58.200 -0.372 0.000 0.928 45 S CB 0.260 62.985 63.200 -0.792 0.000 0.781 45 S HN 0.530 nan 8.310 nan 0.000 0.518 46 G N 0.836 109.457 108.800 -0.299 0.000 2.159 46 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 46 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 46 G C -0.150 174.656 174.900 -0.157 0.000 0.977 46 G CA 0.355 45.320 45.100 -0.226 0.000 0.652 46 G HN 0.558 nan 8.290 nan 0.000 0.531 47 L N 1.776 122.891 121.223 -0.181 0.000 2.295 47 L HA 0.568 4.909 4.340 0.000 0.000 0.285 47 L C 0.478 177.352 176.870 0.007 0.000 1.035 47 L CA -0.816 53.984 54.840 -0.067 0.000 0.806 47 L CB 1.889 43.925 42.059 -0.039 0.000 1.214 47 L HN 0.150 nan 8.230 nan 0.000 0.426 48 S N 4.428 120.160 115.700 0.052 0.000 2.523 48 S HA 0.524 4.994 4.470 0.000 0.000 0.275 48 S C -0.342 174.338 174.600 0.133 0.000 1.281 48 S CA -0.577 57.673 58.200 0.083 0.000 1.050 48 S CB 1.268 64.509 63.200 0.068 0.000 0.937 48 S HN 0.430 nan 8.310 nan 0.000 0.492 49 L N 3.446 124.759 121.223 0.150 0.000 2.381 49 L HA 0.490 4.830 4.340 0.000 0.000 0.274 49 L C -1.033 175.912 176.870 0.125 0.000 0.988 49 L CA -0.512 54.429 54.840 0.170 0.000 0.824 49 L CB 1.432 43.633 42.059 0.237 0.000 1.263 49 L HN 0.652 nan 8.230 nan 0.000 0.410 50 N N 6.174 124.944 118.700 0.116 0.000 2.354 50 N HA 0.576 5.316 4.740 0.000 0.000 0.287 50 N C -1.225 174.347 175.510 0.104 0.000 1.016 50 N CA -0.343 52.778 53.050 0.118 0.000 0.871 50 N CB 2.742 41.299 38.487 0.115 0.000 1.299 50 N HN 0.449 nan 8.380 nan 0.000 0.482 51 I N 1.235 121.866 120.570 0.101 0.000 2.534 51 I HA 0.218 4.388 4.170 0.000 0.000 0.288 51 I C -0.608 175.567 176.117 0.096 0.000 1.077 51 I CA -0.620 60.723 61.300 0.071 0.000 1.051 51 I CB 2.407 40.420 38.000 0.022 0.000 1.234 51 I HN 0.311 nan 8.210 nan 0.000 0.425 52 E N 5.124 125.378 120.200 0.089 0.000 2.185 52 E HA 0.708 5.058 4.350 0.000 0.000 0.261 52 E C -1.214 175.418 176.600 0.053 0.000 0.879 52 E CA -0.464 55.990 56.400 0.089 0.000 0.756 52 E CB 1.731 31.485 29.700 0.089 0.000 1.152 52 E HN 0.658 nan 8.360 nan 0.000 0.416 53 A N 4.625 127.470 122.820 0.042 0.000 2.304 53 A HA 0.660 4.980 4.320 0.000 0.000 0.323 53 A C -0.523 177.081 177.584 0.033 0.000 1.195 53 A CA -0.604 51.453 52.037 0.033 0.000 0.826 53 A CB 0.847 19.863 19.000 0.027 0.000 1.184 53 A HN 0.652 nan 8.150 nan 0.000 0.496 61 D N -0.237 120.169 120.400 0.010 0.000 2.149 61 D HA -0.105 4.535 4.640 0.000 0.000 0.198 61 D C 1.669 177.971 176.300 0.002 0.000 0.990 61 D CA 1.260 55.274 54.000 0.024 0.000 0.839 61 D CB -0.264 40.534 40.800 -0.004 0.000 0.948 61 D HN 0.469 nan 8.370 nan 0.000 0.460 62 H N -0.598 118.373 119.070 -0.165 0.000 2.293 62 H HA -0.090 4.466 4.556 0.000 0.000 0.300 62 H C 1.914 177.176 175.328 -0.111 0.000 1.082 62 H CA 1.970 57.901 56.048 -0.195 0.000 1.308 62 H CB 0.012 29.583 29.762 -0.319 0.000 1.375 62 H HN 0.312 nan 8.280 nan 0.000 0.495 63 H N -1.333 117.856 119.070 0.198 0.000 2.353 63 H HA -0.114 4.442 4.556 0.000 0.000 0.300 63 H C 2.461 177.830 175.328 0.069 0.000 1.090 63 H CA 1.256 57.384 56.048 0.133 0.000 1.327 63 H CB 0.124 29.935 29.762 0.081 0.000 1.383 63 H HN 0.157 nan 8.280 nan 0.000 0.508 64 V N 0.232 120.249 119.914 0.171 0.000 2.295 64 V HA -0.259 3.861 4.120 0.000 0.000 0.246 64 V C 2.298 178.445 176.094 0.088 0.000 1.049 64 V CA 2.247 64.613 62.300 0.110 0.000 1.024 64 V CB -0.605 31.272 31.823 0.090 0.000 0.648 64 V HN 0.520 nan 8.190 nan 0.000 0.447 65 T N -0.458 114.141 114.554 0.075 0.000 2.708 65 T HA -0.250 4.100 4.350 0.000 0.000 0.266 65 T C 1.888 176.649 174.700 0.101 0.000 1.037 65 T CA 1.941 64.098 62.100 0.096 0.000 1.146 65 T CB -0.200 68.719 68.868 0.083 0.000 0.865 65 T HN 0.671 nan 8.240 nan 0.000 0.435 66 E N 0.683 120.882 120.200 -0.002 0.000 2.072 66 E HA -0.185 4.165 4.350 0.000 0.000 0.191 66 E C 1.707 178.310 176.600 0.006 0.000 0.985 66 E CA 1.276 57.658 56.400 -0.030 0.000 0.801 66 E CB -0.028 29.649 29.700 -0.037 0.000 0.750 66 E HN 0.306 nan 8.360 nan 0.000 0.452 67 D N 0.518 120.947 120.400 0.049 0.000 2.117 67 D HA -0.146 4.494 4.640 0.000 0.000 0.197 67 D C 2.058 178.373 176.300 0.024 0.000 0.987 67 D CA 0.995 55.017 54.000 0.036 0.000 0.829 67 D CB -0.178 40.653 40.800 0.052 0.000 0.961 67 D HN 0.320 nan 8.370 nan 0.000 0.460 68 I N 0.926 121.529 120.570 0.055 0.000 2.163 68 I HA -0.194 3.976 4.170 0.000 0.000 0.243 68 I C 2.569 178.714 176.117 0.047 0.000 1.085 68 I CA 1.417 62.761 61.300 0.072 0.000 1.347 68 I CB -0.552 37.513 38.000 0.109 0.000 1.044 68 I HN 0.024 nan 8.210 nan 0.000 0.408 69 G N 1.154 109.964 108.800 0.016 0.000 2.440 69 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 69 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 69 G C 1.698 176.424 174.900 -0.290 0.000 1.154 69 G CA 0.737 45.612 45.100 -0.376 0.000 0.767 69 G HN 0.326 nan 8.290 nan 0.000 0.552 70 I N 0.181 120.656 120.570 -0.159 0.000 2.179 70 I HA -0.157 4.013 4.170 0.000 0.000 0.242 70 I C 2.781 178.848 176.117 -0.083 0.000 1.088 70 I CA 0.566 61.798 61.300 -0.114 0.000 1.357 70 I CB -0.279 37.682 38.000 -0.065 0.000 1.051 70 I HN 0.039 nan 8.210 nan 0.000 0.409 71 V N 1.129 121.012 119.914 -0.052 0.000 2.307 71 V HA -0.270 3.850 4.120 0.000 0.000 0.245 71 V C 2.322 178.398 176.094 -0.031 0.000 1.045 71 V CA 1.825 64.111 62.300 -0.023 0.000 1.024 71 V CB -0.368 31.457 31.823 0.003 0.000 0.651 71 V HN 0.316 nan 8.190 nan 0.000 0.449 72 I N 0.661 121.200 120.570 -0.052 0.000 2.208 72 I HA -0.210 3.960 4.170 0.000 0.000 0.245 72 I C 2.575 178.647 176.117 -0.075 0.000 1.097 72 I CA 1.779 63.043 61.300 -0.059 0.000 1.363 72 I CB -0.920 37.014 38.000 -0.110 0.000 1.051 72 I HN 0.420 nan 8.210 nan 0.000 0.413 73 G N -0.085 108.643 108.800 -0.121 0.000 2.421 73 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 73 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 73 G C 1.548 176.410 174.900 -0.063 0.000 1.171 73 G CA 0.479 45.520 45.100 -0.098 0.000 0.775 73 G HN 0.401 nan 8.290 nan 0.000 0.543 74 Q N -0.277 119.491 119.800 -0.055 0.000 2.135 74 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 74 Q C 2.648 178.625 176.000 -0.039 0.000 0.981 74 Q CA 0.937 56.719 55.803 -0.036 0.000 0.856 74 Q CB -0.231 28.494 28.738 -0.021 0.000 0.902 74 Q HN 0.458 nan 8.270 nan 0.000 0.425 75 L N -0.038 121.163 121.223 -0.036 0.000 2.156 75 L HA -0.140 4.200 4.340 0.000 0.000 0.208 75 L C 2.197 178.962 176.870 -0.176 0.000 1.095 75 L CA 0.606 55.412 54.840 -0.056 0.000 0.770 75 L CB -0.279 41.789 42.059 0.015 0.000 0.914 75 L HN 0.243 nan 8.230 nan 0.000 0.439 76 L N -0.601 120.554 121.223 -0.114 0.000 2.083 76 L HA -0.227 4.113 4.340 0.000 0.000 0.209 76 L C 2.546 179.314 176.870 -0.169 0.000 1.083 76 L CA 0.707 55.467 54.840 -0.133 0.000 0.752 76 L CB -0.361 41.678 42.059 -0.034 0.000 0.899 76 L HN 0.252 nan 8.230 nan 0.000 0.433 77 L N -0.312 120.841 121.223 -0.117 0.000 2.046 77 L HA -0.098 4.242 4.340 0.000 0.000 0.208 77 L C 1.664 178.461 176.870 -0.122 0.000 1.077 77 L CA 1.576 56.358 54.840 -0.096 0.000 0.747 77 L CB -0.460 41.568 42.059 -0.051 0.000 0.896 77 L HN 0.135 nan 8.230 nan 0.000 0.432 81 K N 1.312 121.695 120.400 -0.029 0.000 2.152 81 K HA -0.178 4.142 4.320 0.000 0.000 0.206 81 K C 0.875 177.508 176.600 0.054 0.000 1.048 81 K CA 1.809 58.114 56.287 0.031 0.000 0.933 81 K CB -0.034 32.481 32.500 0.025 0.000 0.721 81 K HN 0.314 nan 8.250 nan 0.000 0.447 82 D N 0.557 120.990 120.400 0.056 0.000 2.249 82 D HA -0.000 4.640 4.640 0.000 0.000 0.205 82 D C 0.125 176.474 176.300 0.082 0.000 0.962 82 D CA 0.731 54.787 54.000 0.093 0.000 0.860 82 D CB 0.226 41.136 40.800 0.184 0.000 0.955 82 D HN 0.074 nan 8.370 nan 0.000 0.505 83 K N 0.765 121.217 120.400 0.087 0.000 2.270 83 K HA 0.137 4.457 4.320 0.000 0.000 0.276 83 K C 0.846 177.543 176.600 0.162 0.000 1.023 83 K CA -0.065 56.305 56.287 0.139 0.000 0.955 83 K CB 1.398 33.991 32.500 0.155 0.000 0.975 83 K HN -0.247 nan 8.250 nan 0.000 0.471 84 K N 0.928 121.343 120.400 0.026 0.000 2.167 84 K HA 0.087 4.407 4.320 0.000 0.000 0.214 84 K C -0.094 176.255 176.600 -0.418 0.000 1.024 84 K CA 0.955 57.079 56.287 -0.272 0.000 0.951 84 K CB 0.033 32.230 32.500 -0.505 0.000 0.907 84 K HN 0.490 nan 8.250 nan 0.000 0.459 85 H N 0.001 119.055 119.070 -0.026 0.000 2.504 85 H HA 0.398 4.954 4.556 0.000 0.000 0.322 85 H C -0.961 174.353 175.328 -0.024 0.000 1.055 85 H CA -0.947 55.015 56.048 -0.144 0.000 1.231 85 H CB 0.557 30.273 29.762 -0.077 0.000 1.417 85 H HN 0.072 nan 8.280 nan 0.000 0.472 86 F N -0.955 119.039 119.950 0.073 0.000 2.643 86 F HA 0.406 4.933 4.527 0.000 0.000 0.314 86 F C 0.149 175.954 175.800 0.010 0.000 1.096 86 F CA -1.356 56.657 58.000 0.023 0.000 0.953 86 F CB 0.133 39.123 39.000 -0.017 0.000 1.345 86 F HN 0.188 nan 8.300 nan 0.000 0.468 87 V N 0.697 120.772 119.914 0.268 0.000 2.469 87 V HA -0.197 3.923 4.120 0.000 0.000 0.251 87 V C 2.284 178.470 176.094 0.154 0.000 1.064 87 V CA 2.618 65.019 62.300 0.169 0.000 1.066 87 V CB -1.029 30.874 31.823 0.133 0.000 0.667 87 V HN 0.996 nan 8.190 nan 0.000 0.461 88 R N -1.576 119.072 120.500 0.247 0.000 2.991 88 R HA -0.274 4.066 4.340 0.000 0.000 0.236 88 R C -0.237 175.895 176.300 -0.281 0.000 0.788 88 R CA 1.807 57.919 56.100 0.020 0.000 1.764 88 R CB -1.179 28.941 30.300 -0.301 0.000 1.289 88 R HN 0.527 nan 8.270 nan 0.000 0.583 89 Y N -0.107 120.250 120.300 0.096 0.000 2.331 89 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 89 Y C 0.783 176.698 175.900 0.025 0.000 0.992 89 Y CA -0.050 58.079 58.100 0.048 0.000 1.121 89 Y CB 2.271 40.751 38.460 0.032 0.000 1.184 89 Y HN 0.284 nan 8.280 nan 0.000 0.469 90 G N 1.486 110.366 108.800 0.132 0.000 2.701 90 G HA2 0.644 4.604 3.960 0.000 0.000 0.300 90 G HA3 0.644 4.604 3.960 0.000 0.000 0.300 90 G C -1.100 173.825 174.900 0.041 0.000 1.410 90 G CA -0.570 44.566 45.100 0.061 0.000 1.014 90 G HN 0.474 nan 8.290 nan 0.000 0.509 94 I N 5.683 126.328 120.570 0.124 0.000 2.478 94 I HA 0.419 4.589 4.170 0.000 0.000 0.287 94 I C -2.592 173.570 176.117 0.074 0.000 1.042 94 I CA -2.117 59.230 61.300 0.077 0.000 1.067 94 I CB 2.029 40.045 38.000 0.027 0.000 1.233 94 I HN 0.289 nan 8.210 nan 0.000 0.431 98 E N 1.449 121.698 120.200 0.081 0.000 2.268 98 E HA -0.040 4.310 4.350 0.000 0.000 0.195 98 E C 0.146 176.794 176.600 0.080 0.000 0.995 98 E CA 1.091 57.542 56.400 0.084 0.000 0.836 98 E CB -0.569 29.194 29.700 0.105 0.000 0.763 98 E HN 0.213 nan 8.360 nan 0.000 0.491 99 T N 1.800 116.410 114.554 0.094 0.000 2.889 99 T HA 0.442 4.792 4.350 0.000 0.000 0.291 99 T C -0.553 174.186 174.700 0.066 0.000 0.995 99 T CA -0.432 61.721 62.100 0.090 0.000 1.092 99 T CB 0.924 69.870 68.868 0.130 0.000 0.954 99 T HN 0.126 nan 8.240 nan 0.000 0.506 100 L N 3.014 124.278 121.223 0.068 0.000 2.409 100 L HA 0.786 5.126 4.340 0.000 0.000 0.272 100 L C -0.855 176.049 176.870 0.056 0.000 0.980 100 L CA -0.513 54.377 54.840 0.082 0.000 0.826 100 L CB 1.247 43.374 42.059 0.113 0.000 1.268 100 L HN 0.736 nan 8.230 nan 0.000 0.407 101 A N 5.123 127.961 122.820 0.029 0.000 2.355 101 A HA 0.879 5.199 4.320 0.000 0.000 0.324 101 A C -0.967 176.513 177.584 -0.172 0.000 1.117 101 A CA -0.744 51.257 52.037 -0.059 0.000 0.785 101 A CB 1.294 20.261 19.000 -0.056 0.000 1.254 101 A HN 0.739 nan 8.150 nan 0.000 0.453 102 R N 1.730 122.043 120.500 -0.313 0.000 2.534 102 R HA 0.657 4.997 4.340 0.000 0.000 0.301 102 R C -1.989 174.128 176.300 -0.305 0.000 0.961 102 R CA -0.300 55.470 56.100 -0.550 0.000 0.871 102 R CB 1.620 31.372 30.300 -0.913 0.000 1.170 102 R HN 0.489 nan 8.270 nan 0.000 0.446 103 V N 4.792 124.571 119.914 -0.226 0.000 2.540 103 V HA 0.420 4.540 4.120 0.000 0.000 0.302 103 V C -0.561 175.493 176.094 -0.065 0.000 1.035 103 V CA -0.806 61.432 62.300 -0.103 0.000 0.873 103 V CB 2.014 33.822 31.823 -0.025 0.000 0.992 103 V HN 0.518 nan 8.190 nan 0.000 0.428 104 V N 5.309 125.225 119.914 0.003 0.000 2.417 104 V HA 0.535 4.655 4.120 0.000 0.000 0.291 104 V C -0.338 175.810 176.094 0.090 0.000 1.024 104 V CA -0.528 61.791 62.300 0.032 0.000 0.861 104 V CB 1.921 33.753 31.823 0.015 0.000 0.985 104 V HN 0.602 nan 8.190 nan 0.000 0.436 105 V N 3.802 123.753 119.914 0.061 0.000 2.487 105 V HA 0.502 4.622 4.120 0.000 0.000 0.298 105 V C -0.860 175.278 176.094 0.074 0.000 1.028 105 V CA -0.466 61.869 62.300 0.059 0.000 0.860 105 V CB 2.068 33.849 31.823 -0.071 0.000 0.991 105 V HN 0.938 nan 8.190 nan 0.000 0.427 106 D N 4.356 124.809 120.400 0.089 0.000 2.481 106 D HA 0.378 5.018 4.640 0.000 0.000 0.246 106 D C -0.033 176.263 176.300 -0.006 0.000 1.109 106 D CA -0.456 53.562 54.000 0.031 0.000 0.845 106 D CB 1.357 42.229 40.800 0.120 0.000 1.160 106 D HN 0.456 nan 8.370 nan 0.000 0.534 107 I N 3.739 124.270 120.570 -0.064 0.000 2.501 107 I HA -0.016 4.154 4.170 0.000 0.000 0.305 107 I C 1.363 177.496 176.117 0.027 0.000 1.197 107 I CA 0.104 61.394 61.300 -0.016 0.000 1.793 107 I CB -0.320 37.649 38.000 -0.051 0.000 1.521 107 I HN 0.333 nan 8.210 nan 0.000 0.843 108 S N 1.934 117.651 115.700 0.030 0.000 2.497 108 S HA 0.181 4.651 4.470 0.000 0.000 0.218 108 S C 1.687 176.319 174.600 0.054 0.000 1.023 108 S CA 0.349 58.572 58.200 0.038 0.000 0.913 108 S CB 0.699 63.934 63.200 0.058 0.000 0.800 108 S HN 0.763 nan 8.310 nan 0.000 0.505 109 G N 1.632 110.466 108.800 0.057 0.000 2.179 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 109 G C 0.120 175.054 174.900 0.057 0.000 0.977 109 G CA 0.052 45.184 45.100 0.052 0.000 0.641 109 G HN 0.566 nan 8.290 nan 0.000 0.533 110 R N 1.158 121.701 120.500 0.072 0.000 2.233 110 R HA 0.400 4.740 4.340 0.000 0.000 0.334 110 R C -2.780 173.595 176.300 0.125 0.000 1.037 110 R CA -1.786 54.368 56.100 0.090 0.000 0.920 110 R CB 1.276 31.628 30.300 0.087 0.000 1.137 110 R HN 0.109 nan 8.270 nan 0.000 0.492 111 P HA 0.003 nan 4.420 nan 0.000 0.270 111 P C -1.467 175.928 177.300 0.159 0.000 1.242 111 P CA 0.169 63.329 63.100 0.100 0.000 0.768 111 P CB 0.236 31.963 31.700 0.046 0.000 0.820 112 Y N 3.952 124.274 120.300 0.036 0.000 2.376 112 Y HA 0.479 5.029 4.550 0.000 0.000 0.321 112 Y C -1.881 174.034 175.900 0.025 0.000 1.189 112 Y CA -1.147 56.971 58.100 0.031 0.000 1.069 112 Y CB 1.438 39.930 38.460 0.054 0.000 1.292 112 Y HN 0.187 nan 8.280 nan 0.000 0.430 113 L N 5.197 126.238 121.223 -0.304 0.000 2.356 113 L HA 0.696 5.036 4.340 0.000 0.000 0.277 113 L C -1.121 175.612 176.870 -0.227 0.000 0.996 113 L CA -0.154 54.609 54.840 -0.129 0.000 0.822 113 L CB 1.988 43.991 42.059 -0.093 0.000 1.256 113 L HN 0.512 nan 8.230 nan 0.000 0.413 114 S N 5.243 120.849 115.700 -0.156 0.000 2.461 114 S HA 0.496 4.966 4.470 0.000 0.000 0.322 114 S C -1.058 173.488 174.600 -0.090 0.000 1.063 114 S CA -0.389 57.690 58.200 -0.201 0.000 1.120 114 S CB -0.099 62.730 63.200 -0.618 0.000 0.968 114 S HN 0.475 nan 8.310 nan 0.000 0.467 115 F N 5.975 125.841 119.950 -0.140 0.000 2.361 115 F HA 0.535 5.062 4.527 0.000 0.000 0.364 115 F C -0.130 175.632 175.800 -0.064 0.000 1.117 115 F CA -0.607 57.330 58.000 -0.104 0.000 1.071 115 F CB 0.797 39.745 39.000 -0.086 0.000 1.188 115 F HN 0.535 nan 8.300 nan 0.000 0.464 116 N N 6.064 124.520 118.700 -0.407 0.000 2.804 116 N HA 0.506 5.246 4.740 0.000 0.000 0.251 116 N C -1.469 173.846 175.510 -0.325 0.000 1.250 116 N CA -0.262 52.654 53.050 -0.224 0.000 0.820 116 N CB 1.630 40.043 38.487 -0.123 0.000 1.156 116 N HN 0.561 nan 8.380 nan 0.000 0.512 117 A N 0.646 123.288 122.820 -0.296 0.000 2.550 117 A HA 0.404 4.724 4.320 0.000 0.000 0.282 117 A C -0.635 176.956 177.584 0.010 0.000 1.071 117 A CA -0.565 51.342 52.037 -0.216 0.000 0.838 117 A CB 0.698 19.428 19.000 -0.450 0.000 1.361 117 A HN 0.152 nan 8.150 nan 0.000 0.408 118 S N 2.908 118.623 115.700 0.025 0.000 2.400 118 S HA 0.448 4.918 4.470 0.000 0.000 0.295 118 S C 0.219 174.859 174.600 0.068 0.000 1.113 118 S CA -0.267 57.971 58.200 0.063 0.000 1.064 118 S CB -0.105 63.120 63.200 0.041 0.000 0.990 118 S HN 0.582 nan 8.310 nan 0.000 0.502 119 L N 2.345 123.627 121.223 0.098 0.000 2.395 119 L HA 0.256 4.596 4.340 0.000 0.000 0.269 119 L C 1.428 178.336 176.870 0.063 0.000 1.133 119 L CA -0.431 54.467 54.840 0.095 0.000 0.812 119 L CB 0.792 42.929 42.059 0.130 0.000 1.125 119 L HN 0.545 nan 8.230 nan 0.000 0.452 120 S N 0.396 116.129 115.700 0.055 0.000 2.428 120 S HA 0.027 4.497 4.470 0.000 0.000 0.230 120 S C 0.469 175.082 174.600 0.023 0.000 1.014 120 S CA 1.006 59.227 58.200 0.036 0.000 0.957 120 S CB -0.011 63.209 63.200 0.033 0.000 0.784 120 S HN 0.433 nan 8.310 nan 0.000 0.499 121 K N 0.434 120.846 120.400 0.020 0.000 2.443 121 K HA 0.355 4.675 4.320 0.000 0.000 0.251 121 K C 0.223 176.820 176.600 -0.004 0.000 0.972 121 K CA -0.462 55.827 56.287 0.003 0.000 0.833 121 K CB 1.274 33.770 32.500 -0.007 0.000 1.317 121 K HN -0.026 nan 8.250 nan 0.000 0.441 122 E N 0.994 121.184 120.200 -0.017 0.000 2.208 122 E HA -0.045 4.305 4.350 0.000 0.000 0.193 122 E C -0.194 176.372 176.600 -0.057 0.000 0.988 122 E CA 1.084 57.464 56.400 -0.032 0.000 0.828 122 E CB 0.373 30.054 29.700 -0.033 0.000 0.763 122 E HN 0.212 nan 8.360 nan 0.000 0.478 123 K N 0.629 120.997 120.400 -0.054 0.000 2.435 123 K HA 0.369 4.689 4.320 0.000 0.000 0.251 123 K C -1.010 175.545 176.600 -0.076 0.000 0.954 123 K CA -0.660 55.584 56.287 -0.071 0.000 0.820 123 K CB 3.040 35.506 32.500 -0.056 0.000 1.292 123 K HN -0.163 nan 8.250 nan 0.000 0.436 124 V N -0.633 119.207 119.914 -0.124 0.000 2.376 124 V HA 0.692 4.812 4.120 0.000 0.000 0.287 124 V C 0.558 176.573 176.094 -0.131 0.000 1.015 124 V CA 0.011 62.206 62.300 -0.176 0.000 0.834 124 V CB 0.206 31.787 31.823 -0.403 0.000 1.001 124 V HN 1.071 nan 8.190 nan 0.000 0.428 125 G N 5.234 114.009 108.800 -0.041 0.000 2.596 125 G HA2 -0.355 3.605 3.960 0.000 0.000 0.304 125 G HA3 -0.355 3.605 3.960 0.000 0.000 0.304 125 G C 0.938 175.844 174.900 0.011 0.000 1.189 125 G CA 1.349 46.452 45.100 0.006 0.000 0.986 125 G HN 2.078 nan 8.290 nan 0.000 0.548 126 T N -2.097 112.485 114.554 0.047 0.000 3.086 126 T HA 0.501 4.851 4.350 0.000 0.000 0.250 126 T C 0.647 175.384 174.700 0.062 0.000 1.074 126 T CA 0.812 62.939 62.100 0.044 0.000 0.988 126 T CB 0.131 69.033 68.868 0.056 0.000 0.988 126 T HN 0.778 nan 8.240 nan 0.000 0.530 127 F N 3.593 123.476 119.950 -0.113 0.000 2.445 127 F HA 0.345 4.872 4.527 0.000 0.000 0.359 127 F C -0.338 175.374 175.800 -0.147 0.000 1.101 127 F CA -1.686 56.233 58.000 -0.135 0.000 1.177 127 F CB 0.352 39.206 39.000 -0.243 0.000 1.110 127 F HN 0.004 nan 8.300 nan 0.000 0.522 128 D N 4.232 124.276 120.400 -0.593 0.000 2.382 128 D HA -0.017 4.623 4.640 0.000 0.000 0.259 128 D C 1.508 177.472 176.300 -0.560 0.000 1.224 128 D CA 0.471 54.189 54.000 -0.471 0.000 0.894 128 D CB 1.251 41.829 40.800 -0.370 0.000 1.127 128 D HN 0.698 nan 8.370 nan 0.000 0.487 129 T N -0.220 114.199 114.554 -0.226 0.000 2.962 129 T HA -0.187 4.163 4.350 0.000 0.000 0.270 129 T C 1.394 176.071 174.700 -0.039 0.000 1.088 129 T CA 0.777 62.845 62.100 -0.054 0.000 1.127 129 T CB -0.149 68.734 68.868 0.025 0.000 0.883 129 T HN 0.577 nan 8.240 nan 0.000 0.493 130 E N 1.402 121.538 120.200 -0.106 0.000 2.333 130 E HA -0.072 4.278 4.350 0.000 0.000 0.198 130 E C 1.971 178.494 176.600 -0.129 0.000 1.007 130 E CA 0.644 56.992 56.400 -0.086 0.000 0.845 130 E CB -0.737 28.917 29.700 -0.076 0.000 0.766 130 E HN 0.497 nan 8.360 nan 0.000 0.507 131 L N 0.909 122.009 121.223 -0.205 0.000 2.291 131 L HA -0.099 4.241 4.340 0.000 0.000 0.214 131 L C 2.334 179.217 176.870 0.020 0.000 1.120 131 L CA 0.213 54.933 54.840 -0.201 0.000 0.799 131 L CB -0.164 41.644 42.059 -0.418 0.000 0.925 131 L HN 0.088 nan 8.230 nan 0.000 0.446 132 V N 0.084 120.091 119.914 0.155 0.000 2.261 132 V HA -0.330 3.790 4.120 0.000 0.000 0.246 132 V C 2.469 178.607 176.094 0.073 0.000 1.047 132 V CA 2.180 64.662 62.300 0.304 0.000 1.015 132 V CB -0.475 31.638 31.823 0.483 0.000 0.642 132 V HN 0.510 nan 8.190 nan 0.000 0.446 133 E N -0.183 119.818 120.200 -0.331 0.000 2.118 133 E HA -0.259 4.091 4.350 0.000 0.000 0.195 133 E C 2.210 178.568 176.600 -0.404 0.000 0.992 133 E CA 1.426 57.302 56.400 -0.873 0.000 0.804 133 E CB -0.000 29.039 29.700 -1.102 0.000 0.741 133 E HN 0.592 nan 8.360 nan 0.000 0.458 134 E N 0.140 120.186 120.200 -0.258 0.000 2.077 134 E HA -0.186 4.164 4.350 0.000 0.000 0.193 134 E C 1.838 178.321 176.600 -0.195 0.000 0.989 134 E CA 0.745 57.011 56.400 -0.225 0.000 0.800 134 E CB -0.560 28.962 29.700 -0.296 0.000 0.746 134 E HN 0.341 nan 8.360 nan 0.000 0.452 135 F N 1.003 120.781 119.950 -0.287 0.000 2.069 135 F HA -0.223 4.304 4.527 0.000 0.000 0.298 135 F C 2.082 177.598 175.800 -0.473 0.000 1.113 135 F CA 1.363 59.145 58.000 -0.364 0.000 1.214 135 F CB -0.439 38.327 39.000 -0.391 0.000 0.978 135 F HN -0.116 nan 8.300 nan 0.000 0.474 136 F N 0.372 120.125 119.950 -0.329 0.000 2.216 136 F HA -0.079 4.448 4.527 0.000 0.000 0.300 136 F C 2.693 178.239 175.800 -0.422 0.000 1.085 136 F CA 1.546 59.251 58.000 -0.491 0.000 1.326 136 F CB -0.855 37.943 39.000 -0.336 0.000 1.027 136 F HN -0.099 nan 8.300 nan 0.000 0.497 137 R N 0.174 120.554 120.500 -0.200 0.000 2.092 137 R HA -0.098 4.242 4.340 0.000 0.000 0.231 137 R C 2.344 178.516 176.300 -0.212 0.000 1.119 137 R CA 1.069 57.057 56.100 -0.185 0.000 0.970 137 R CB -0.392 29.799 30.300 -0.182 0.000 0.864 137 R HN 0.269 nan 8.270 nan 0.000 0.440 138 A N 0.124 122.774 122.820 -0.283 0.000 1.873 138 A HA -0.102 4.218 4.320 0.000 0.000 0.215 138 A C 2.220 179.616 177.584 -0.313 0.000 1.186 138 A CA 1.410 53.284 52.037 -0.273 0.000 0.616 138 A CB -0.519 18.309 19.000 -0.288 0.000 0.823 138 A HN 0.190 nan 8.150 nan 0.000 0.442 139 V N -0.570 119.048 119.914 -0.494 0.000 2.270 139 V HA -0.211 3.909 4.120 0.000 0.000 0.245 139 V C 2.580 178.567 176.094 -0.177 0.000 1.043 139 V CA 2.014 64.061 62.300 -0.422 0.000 1.014 139 V CB -0.721 30.703 31.823 -0.666 0.000 0.645 139 V HN 0.355 nan 8.190 nan 0.000 0.447 140 V N -0.219 119.614 119.914 -0.134 0.000 2.358 140 V HA -0.200 3.920 4.120 0.000 0.000 0.246 140 V C 2.285 178.374 176.094 -0.008 0.000 1.047 140 V CA 1.628 63.930 62.300 0.004 0.000 1.035 140 V CB -0.425 31.419 31.823 0.036 0.000 0.658 140 V HN 0.374 nan 8.190 nan 0.000 0.452 141 I N 0.468 121.004 120.570 -0.057 0.000 2.252 141 I HA -0.143 4.027 4.170 0.000 0.000 0.245 141 I C 2.233 178.328 176.117 -0.036 0.000 1.102 141 I CA 1.444 62.717 61.300 -0.044 0.000 1.385 141 I CB -1.430 36.528 38.000 -0.070 0.000 1.064 141 I HN 0.402 nan 8.210 nan 0.000 0.414 142 N N 1.093 119.757 118.700 -0.061 0.000 2.270 142 N HA -0.037 4.703 4.740 0.000 0.000 0.181 142 N C 1.741 177.228 175.510 -0.038 0.000 1.016 142 N CA 1.253 54.272 53.050 -0.053 0.000 0.870 142 N CB 0.129 38.572 38.487 -0.073 0.000 0.979 142 N HN 0.291 nan 8.380 nan 0.000 0.431 143 A N 0.917 123.718 122.820 -0.032 0.000 2.206 143 A HA 0.038 4.358 4.320 0.000 0.000 0.211 143 A C 0.553 178.136 177.584 -0.002 0.000 1.158 143 A CA 0.053 52.080 52.037 -0.018 0.000 0.761 143 A CB -0.148 18.857 19.000 0.008 0.000 0.801 143 A HN 0.288 nan 8.150 nan 0.000 0.473 144 R N -1.495 119.012 120.500 0.011 0.000 3.336 144 R HA -0.153 4.188 4.340 0.000 0.000 0.260 144 R C -0.996 175.334 176.300 0.051 0.000 1.032 144 R CA 0.618 56.736 56.100 0.031 0.000 0.693 144 R CB -2.489 27.826 30.300 0.024 0.000 1.134 144 R HN 0.508 nan 8.270 nan 0.000 0.433 145 L N -0.162 121.104 121.223 0.071 0.000 2.360 145 L HA 0.434 4.774 4.340 0.000 0.000 0.271 145 L C 1.189 178.144 176.870 0.142 0.000 1.057 145 L CA -0.612 54.288 54.840 0.099 0.000 0.803 145 L CB 1.629 43.770 42.059 0.138 0.000 1.207 145 L HN 0.100 nan 8.230 nan 0.000 0.445 146 T N -0.596 114.054 114.554 0.160 0.000 2.749 146 T HA 0.499 4.849 4.350 0.000 0.000 0.287 146 T C -0.359 174.495 174.700 0.257 0.000 0.970 146 T CA -0.458 61.783 62.100 0.235 0.000 0.980 146 T CB 1.058 70.066 68.868 0.232 0.000 0.924 146 T HN 0.764 nan 8.240 nan 0.000 0.456 147 T N 2.647 117.375 114.554 0.291 0.000 2.893 147 T HA 0.436 4.786 4.350 0.000 0.000 0.293 147 T C -1.302 173.556 174.700 0.262 0.000 1.027 147 T CA -0.772 61.500 62.100 0.287 0.000 0.988 147 T CB 1.377 70.432 68.868 0.312 0.000 1.043 147 T HN 0.792 nan 8.240 nan 0.000 0.461 148 H N 3.590 122.714 119.070 0.090 0.000 2.539 148 H HA 0.464 5.020 4.556 0.000 0.000 0.332 148 H C -0.504 174.796 175.328 -0.048 0.000 1.031 148 H CA -0.614 55.458 56.048 0.039 0.000 1.206 148 H CB 1.439 31.216 29.762 0.025 0.000 1.446 148 H HN 0.523 nan 8.280 nan 0.000 0.496 149 I N 3.863 124.382 120.570 -0.084 0.000 2.339 149 I HA 0.139 4.309 4.170 0.000 0.000 0.290 149 I C -0.328 175.606 176.117 -0.305 0.000 0.994 149 I CA -0.295 60.855 61.300 -0.251 0.000 1.191 149 I CB 1.406 39.137 38.000 -0.449 0.000 1.343 149 I HN 0.462 nan 8.210 nan 0.000 0.458 150 D N 7.501 127.753 120.400 -0.247 0.000 2.696 150 D HA 0.319 4.959 4.640 0.000 0.000 0.251 150 D C -0.713 175.476 176.300 -0.185 0.000 1.188 150 D CA -0.330 53.551 54.000 -0.198 0.000 0.876 150 D CB 3.084 43.814 40.800 -0.117 0.000 1.334 150 D HN 0.320 nan 8.370 nan 0.000 0.540 151 L N 4.265 125.385 121.223 -0.172 0.000 2.268 151 L HA 0.298 4.638 4.340 0.000 0.000 0.289 151 L C 1.554 178.396 176.870 -0.046 0.000 1.064 151 L CA -0.320 54.461 54.840 -0.099 0.000 0.824 151 L CB 0.780 42.787 42.059 -0.087 0.000 1.202 151 L HN 0.428 nan 8.230 nan 0.000 0.433 152 I N 3.743 124.306 120.570 -0.013 0.000 2.286 152 I HA -0.118 4.052 4.170 0.000 0.000 0.245 152 I C 0.943 177.079 176.117 0.031 0.000 1.104 152 I CA 0.886 62.202 61.300 0.025 0.000 1.397 152 I CB -0.058 37.990 38.000 0.080 0.000 1.072 152 I HN 0.649 nan 8.210 nan 0.000 0.417 153 R N -0.167 120.354 120.500 0.035 0.000 2.692 153 R HA 0.680 5.020 4.340 0.000 0.000 0.269 153 R C -0.782 175.546 176.300 0.048 0.000 1.030 153 R CA -0.755 55.368 56.100 0.038 0.000 0.882 153 R CB 1.373 31.698 30.300 0.043 0.000 1.250 153 R HN -0.051 nan 8.270 nan 0.000 0.465 154 G N -1.281 107.550 108.800 0.052 0.000 2.947 154 G HA2 0.672 4.633 3.960 0.000 0.000 0.293 154 G HA3 0.672 4.633 3.960 0.000 0.000 0.293 154 G C -0.185 174.758 174.900 0.072 0.000 1.243 154 G CA -0.263 44.878 45.100 0.069 0.000 0.802 154 G HN 0.996 nan 8.290 nan 0.000 0.560 155 G N -0.855 107.990 108.800 0.075 0.000 4.366 155 G HA2 -0.010 3.950 3.960 0.000 0.000 0.194 155 G HA3 -0.010 3.950 3.960 0.000 0.000 0.194 155 G C -0.050 174.877 174.900 0.044 0.000 1.275 155 G CA 0.364 45.499 45.100 0.059 0.000 0.847 155 G HN 0.793 nan 8.290 nan 0.000 0.299 156 N N 1.286 120.018 118.700 0.052 0.000 2.419 156 N HA 0.369 5.109 4.740 0.000 0.000 0.277 156 N C 1.070 176.599 175.510 0.031 0.000 1.006 156 N CA 0.414 53.445 53.050 -0.030 0.000 0.923 156 N CB 1.744 40.076 38.487 -0.257 0.000 1.140 156 N HN 0.093 nan 8.380 nan 0.000 0.488 157 T N 2.059 116.632 114.554 0.031 0.000 2.777 157 T HA -0.146 4.204 4.350 0.000 0.000 0.266 157 T C 1.470 176.254 174.700 0.140 0.000 1.040 157 T CA 1.267 63.413 62.100 0.077 0.000 1.141 157 T CB -0.405 68.487 68.868 0.039 0.000 0.868 157 T HN 0.691 nan 8.240 nan 0.000 0.444 158 H N 0.431 119.519 119.070 0.030 0.000 2.319 158 H HA -0.094 4.462 4.556 0.000 0.000 0.299 158 H C 2.215 177.697 175.328 0.256 0.000 1.092 158 H CA 1.860 57.996 56.048 0.146 0.000 1.302 158 H CB -0.134 29.672 29.762 0.073 0.000 1.373 158 H HN 0.591 nan 8.280 nan 0.000 0.497 159 H N -0.383 118.866 119.070 0.298 0.000 2.353 159 H HA -0.108 4.448 4.556 0.000 0.000 0.300 159 H C 2.173 177.602 175.328 0.168 0.000 1.090 159 H CA 1.026 57.200 56.048 0.211 0.000 1.327 159 H CB 0.182 30.028 29.762 0.140 0.000 1.383 159 H HN 0.563 nan 8.280 nan 0.000 0.508 160 E N 0.677 121.046 120.200 0.280 0.000 2.058 160 E HA -0.160 4.190 4.350 0.000 0.000 0.194 160 E C 2.159 178.891 176.600 0.221 0.000 0.997 160 E CA 1.221 57.739 56.400 0.196 0.000 0.801 160 E CB 0.028 29.819 29.700 0.152 0.000 0.746 160 E HN 0.488 nan 8.360 nan 0.000 0.450 161 I N 0.735 121.473 120.570 0.281 0.000 2.286 161 I HA -0.215 3.955 4.170 0.000 0.000 0.245 161 I C 2.622 179.002 176.117 0.439 0.000 1.104 161 I CA 1.014 62.554 61.300 0.400 0.000 1.397 161 I CB -0.165 38.119 38.000 0.473 0.000 1.072 161 I HN 0.112 nan 8.210 nan 0.000 0.417 162 E N 1.499 121.876 120.200 0.295 0.000 2.077 162 E HA -0.229 4.121 4.350 0.000 0.000 0.193 162 E C 2.285 179.023 176.600 0.229 0.000 0.989 162 E CA 1.336 57.876 56.400 0.233 0.000 0.800 162 E CB -0.032 29.784 29.700 0.193 0.000 0.746 162 E HN 0.445 nan 8.360 nan 0.000 0.452 163 A N 1.025 123.956 122.820 0.186 0.000 1.883 163 A HA -0.198 4.122 4.320 0.000 0.000 0.217 163 A C 2.184 179.831 177.584 0.104 0.000 1.186 163 A CA 1.599 53.704 52.037 0.114 0.000 0.624 163 A CB -0.722 18.332 19.000 0.091 0.000 0.822 163 A HN 0.365 nan 8.150 nan 0.000 0.444 164 I N -2.056 118.587 120.570 0.122 0.000 2.179 164 I HA -0.260 3.910 4.170 0.000 0.000 0.242 164 I C 2.337 178.511 176.117 0.096 0.000 1.088 164 I CA 1.513 62.827 61.300 0.022 0.000 1.357 164 I CB -0.434 37.544 38.000 -0.038 0.000 1.051 164 I HN 0.316 nan 8.210 nan 0.000 0.409 165 F N 1.185 121.294 119.950 0.265 0.000 2.095 165 F HA -0.289 4.238 4.527 0.000 0.000 0.298 165 F C 2.647 178.639 175.800 0.320 0.000 1.104 165 F CA 2.059 60.308 58.000 0.416 0.000 1.232 165 F CB -0.429 38.751 39.000 0.301 0.000 0.987 165 F HN -0.064 nan 8.300 nan 0.000 0.475 166 K N 0.325 120.903 120.400 0.296 0.000 2.026 166 K HA -0.172 4.148 4.320 0.000 0.000 0.208 166 K C 2.212 178.835 176.600 0.038 0.000 1.048 166 K CA 1.424 57.717 56.287 0.009 0.000 0.929 166 K CB -0.419 31.938 32.500 -0.239 0.000 0.713 166 K HN 0.168 nan 8.250 nan 0.000 0.439 167 A N 0.528 123.383 122.820 0.058 0.000 1.877 167 A HA -0.161 4.159 4.320 0.000 0.000 0.216 167 A C 2.092 179.717 177.584 0.068 0.000 1.186 167 A CA 1.551 53.606 52.037 0.029 0.000 0.620 167 A CB -0.929 18.059 19.000 -0.019 0.000 0.822 167 A HN 0.559 nan 8.150 nan 0.000 0.443 168 F N 1.405 121.348 119.950 -0.011 0.000 2.134 168 F HA -0.164 4.363 4.527 0.000 0.000 0.299 168 F C 2.525 178.422 175.800 0.161 0.000 1.097 168 F CA 1.961 59.982 58.000 0.034 0.000 1.264 168 F CB -0.321 38.675 39.000 -0.006 0.000 1.001 168 F HN 0.200 nan 8.300 nan 0.000 0.479 169 S N 0.760 116.632 115.700 0.286 0.000 2.368 169 S HA -0.149 4.321 4.470 0.000 0.000 0.225 169 S C 2.024 176.590 174.600 -0.057 0.000 1.030 169 S CA 1.175 59.471 58.200 0.161 0.000 0.999 169 S CB -0.361 63.024 63.200 0.308 0.000 0.844 169 S HN 0.388 nan 8.310 nan 0.000 0.459 170 R N 1.271 121.774 120.500 0.005 0.000 2.073 170 R HA 0.009 4.349 4.340 0.000 0.000 0.234 170 R C 2.654 178.907 176.300 -0.079 0.000 1.134 170 R CA 1.283 57.373 56.100 -0.016 0.000 0.952 170 R CB -0.696 29.623 30.300 0.031 0.000 0.850 170 R HN 0.425 nan 8.270 nan 0.000 0.433 171 A N 1.508 124.261 122.820 -0.112 0.000 1.908 171 A HA -0.179 4.141 4.320 0.000 0.000 0.218 171 A C 2.146 179.612 177.584 -0.196 0.000 1.181 171 A CA 1.194 53.154 52.037 -0.129 0.000 0.627 171 A CB -0.509 18.412 19.000 -0.130 0.000 0.818 171 A HN 0.234 nan 8.150 nan 0.000 0.445 172 L N 0.110 121.122 121.223 -0.352 0.000 2.017 172 L HA -0.004 4.336 4.340 0.000 0.000 0.208 172 L C 2.439 179.186 176.870 -0.205 0.000 1.073 172 L CA 2.381 57.016 54.840 -0.342 0.000 0.745 172 L CB -1.212 40.556 42.059 -0.485 0.000 0.894 172 L HN 0.312 nan 8.230 nan 0.000 0.432 173 G N 0.052 108.741 108.800 -0.185 0.000 2.529 173 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 173 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 173 G C 1.644 176.487 174.900 -0.096 0.000 1.177 173 G CA 1.551 46.566 45.100 -0.143 0.000 0.773 173 G HN 0.503 nan 8.290 nan 0.000 0.573 174 I N 1.353 121.879 120.570 -0.073 0.000 2.179 174 I HA -0.187 3.983 4.170 0.000 0.000 0.242 174 I C 3.307 179.418 176.117 -0.011 0.000 1.088 174 I CA 1.106 62.389 61.300 -0.028 0.000 1.357 174 I CB -0.263 37.732 38.000 -0.008 0.000 1.051 174 I HN 0.258 nan 8.210 nan 0.000 0.409 175 A N 0.562 123.359 122.820 -0.038 0.000 1.933 175 A HA -0.125 4.195 4.320 0.000 0.000 0.218 175 A C 2.237 179.802 177.584 -0.032 0.000 1.175 175 A CA 1.347 53.373 52.037 -0.019 0.000 0.628 175 A CB -0.771 18.186 19.000 -0.071 0.000 0.814 175 A HN 0.418 nan 8.150 nan 0.000 0.444 176 L N -0.014 121.139 121.223 -0.117 0.000 2.478 176 L HA -0.014 4.326 4.340 0.000 0.000 0.223 176 L C 0.484 177.328 176.870 -0.043 0.000 1.140 176 L CA -0.005 54.725 54.840 -0.183 0.000 0.842 176 L CB -0.530 41.413 42.059 -0.193 0.000 0.953 176 L HN 0.167 nan 8.230 nan 0.000 0.452 177 T N 1.447 116.008 114.554 0.012 0.000 2.908 177 T HA 0.216 4.566 4.350 0.000 0.000 0.301 177 T C 0.533 175.300 174.700 0.111 0.000 1.019 177 T CA -0.263 61.862 62.100 0.042 0.000 1.152 177 T CB 0.867 69.754 68.868 0.032 0.000 0.966 177 T HN 0.283 nan 8.240 nan 0.000 0.540 178 A N 3.914 126.794 122.820 0.099 0.000 2.407 178 A HA 0.501 4.821 4.320 0.000 0.000 0.248 178 A C 0.851 178.504 177.584 0.114 0.000 1.082 178 A CA -0.215 51.903 52.037 0.136 0.000 0.785 178 A CB 0.327 19.390 19.000 0.106 0.000 1.020 178 A HN 0.770 nan 8.150 nan 0.000 0.489 179 T N 0.000 114.633 114.554 0.131 0.000 3.816 179 T HA 0.000 4.350 4.350 0.000 0.000 0.228 179 T CA 0.000 62.149 62.100 0.082 0.000 1.349 179 T CB 0.000 68.906 68.868 0.064 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658