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 1ux8_1_A DATA FIRST_RESID 6 DATA SEQUENCE NAPYEAIGEE LLSQLVDTFY ERVASHPLLK PIFPSDLTET ARKQKQFLTQ DATA SEQUENCE YLGGPPLYTE EHGHPMLRAR HLPFPITNER ADAWLSCMKD AMDHVGLEGE DATA SEQUENCE IREFLFGRLE LTARHMVNQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.490 175.510 -0.033 0.000 1.280 6 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 6 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 7 A N 1.035 123.854 122.820 -0.000 0.000 2.498 7 A HA 0.247 4.565 4.320 -0.003 0.000 0.239 7 A C -1.610 175.975 177.584 0.002 0.000 1.068 7 A CA -0.459 51.586 52.037 0.013 0.000 0.766 7 A CB -0.234 18.813 19.000 0.077 0.000 1.003 7 A HN 0.413 nan 8.150 nan 0.000 0.497 8 P HA -0.182 nan 4.420 nan 0.000 0.219 8 P C 1.180 178.515 177.300 0.059 0.000 1.146 8 P CA 1.312 64.367 63.100 -0.075 0.000 0.808 8 P CB -0.071 31.495 31.700 -0.223 0.000 0.779 9 Y N 1.529 121.839 120.300 0.017 0.000 2.207 9 Y HA -0.226 4.323 4.550 -0.001 0.000 0.287 9 Y C 1.936 177.851 175.900 0.025 0.000 1.156 9 Y CA 1.638 59.763 58.100 0.041 0.000 1.182 9 Y CB -0.533 37.952 38.460 0.042 0.000 0.979 9 Y HN -0.005 nan 8.280 nan 0.000 0.521 10 E N 0.093 120.239 120.200 -0.090 0.000 2.265 10 E HA -0.162 4.186 4.350 -0.003 0.000 0.196 10 E C 2.087 178.582 176.600 -0.176 0.000 0.996 10 E CA 0.699 56.996 56.400 -0.172 0.000 0.832 10 E CB -0.214 29.467 29.700 -0.030 0.000 0.756 10 E HN 0.594 nan 8.360 nan 0.000 0.491 11 A N 0.410 123.156 122.820 -0.124 0.000 2.209 11 A HA -0.002 4.316 4.320 -0.003 0.000 0.212 11 A C 1.938 179.463 177.584 -0.098 0.000 1.158 11 A CA 0.553 52.535 52.037 -0.092 0.000 0.742 11 A CB -0.167 18.798 19.000 -0.058 0.000 0.790 11 A HN 0.354 nan 8.150 nan 0.000 0.472 12 I N -3.322 117.150 120.570 -0.163 0.000 3.873 12 I HA 0.490 4.658 4.170 -0.003 0.000 0.284 12 I C 0.906 176.895 176.117 -0.214 0.000 1.186 12 I CA 1.130 62.349 61.300 -0.135 0.000 1.362 12 I CB 0.633 38.602 38.000 -0.052 0.000 1.432 12 I HN 0.480 nan 8.210 nan 0.000 0.454 13 G N 1.832 110.352 108.800 -0.467 0.000 2.758 13 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.686 13 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.686 13 G C 0.300 175.082 174.900 -0.197 0.000 1.389 13 G CA 0.272 45.099 45.100 -0.455 0.000 0.845 13 G HN 0.678 nan 8.290 nan 0.000 0.572 14 E N -0.277 119.906 120.200 -0.027 0.000 2.058 14 E HA -0.153 4.196 4.350 -0.003 0.000 0.194 14 E C 2.022 178.678 176.600 0.094 0.000 0.997 14 E CA 1.877 58.367 56.400 0.151 0.000 0.801 14 E CB -0.121 29.681 29.700 0.169 0.000 0.746 14 E HN 0.687 nan 8.360 nan 0.000 0.450 15 E N -0.005 120.222 120.200 0.045 0.000 2.028 15 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 15 E C 2.220 178.842 176.600 0.036 0.000 0.988 15 E CA 1.027 57.450 56.400 0.039 0.000 0.799 15 E CB -0.132 29.579 29.700 0.019 0.000 0.755 15 E HN 0.251 nan 8.360 nan 0.000 0.447 16 L N 1.119 122.350 121.223 0.013 0.000 2.141 16 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 16 L C 2.190 179.086 176.870 0.043 0.000 1.094 16 L CA 1.090 55.938 54.840 0.013 0.000 0.763 16 L CB -0.346 41.705 42.059 -0.012 0.000 0.908 16 L HN 0.115 nan 8.230 nan 0.000 0.437 17 L N -1.112 120.149 121.223 0.063 0.000 2.027 17 L HA -0.159 4.180 4.340 -0.003 0.000 0.206 17 L C 2.714 179.659 176.870 0.125 0.000 1.074 17 L CA 2.123 57.032 54.840 0.114 0.000 0.745 17 L CB -1.093 41.080 42.059 0.189 0.000 0.898 17 L HN 0.434 nan 8.230 nan 0.000 0.433 18 S N -1.199 114.575 115.700 0.122 0.000 2.387 18 S HA -0.322 4.146 4.470 -0.003 0.000 0.230 18 S C 2.088 176.753 174.600 0.108 0.000 1.035 18 S CA 1.907 60.179 58.200 0.120 0.000 1.014 18 S CB -0.359 62.903 63.200 0.104 0.000 0.836 18 S HN 0.706 nan 8.310 nan 0.000 0.466 19 Q N -0.381 119.470 119.800 0.085 0.000 2.123 19 Q HA -0.050 4.288 4.340 -0.003 0.000 0.199 19 Q C 2.191 178.248 176.000 0.095 0.000 0.966 19 Q CA 1.300 57.150 55.803 0.079 0.000 0.845 19 Q CB -0.291 28.476 28.738 0.048 0.000 0.907 19 Q HN 0.555 nan 8.270 nan 0.000 0.439 20 L N 0.163 121.437 121.223 0.084 0.000 2.042 20 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 20 L C 2.054 178.981 176.870 0.094 0.000 1.076 20 L CA 1.598 56.485 54.840 0.078 0.000 0.749 20 L CB -0.505 41.590 42.059 0.060 0.000 0.893 20 L HN 0.121 nan 8.230 nan 0.000 0.432 21 V N -0.590 119.401 119.914 0.128 0.000 2.591 21 V HA -0.152 3.966 4.120 -0.003 0.000 0.249 21 V C 2.083 178.343 176.094 0.276 0.000 1.053 21 V CA 1.511 63.929 62.300 0.196 0.000 1.068 21 V CB -0.586 31.386 31.823 0.249 0.000 0.689 21 V HN 0.443 nan 8.190 nan 0.000 0.462 22 D N -0.104 120.415 120.400 0.199 0.000 2.137 22 D HA -0.099 4.539 4.640 -0.003 0.000 0.202 22 D C 2.271 178.641 176.300 0.117 0.000 0.970 22 D CA 1.638 55.742 54.000 0.174 0.000 0.837 22 D CB -0.285 40.585 40.800 0.118 0.000 0.981 22 D HN 0.337 nan 8.370 nan 0.000 0.475 23 T N 1.051 115.668 114.554 0.104 0.000 2.665 23 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 23 T C 1.775 176.466 174.700 -0.015 0.000 1.035 23 T CA 0.936 63.072 62.100 0.060 0.000 1.151 23 T CB -0.599 68.353 68.868 0.140 0.000 0.862 23 T HN 0.200 nan 8.240 nan 0.000 0.438 24 F N 0.639 120.480 119.950 -0.182 0.000 2.095 24 F HA -0.209 4.313 4.527 -0.007 0.000 0.298 24 F C 1.964 177.466 175.800 -0.497 0.000 1.104 24 F CA 1.345 59.102 58.000 -0.404 0.000 1.232 24 F CB -0.355 38.295 39.000 -0.583 0.000 0.987 24 F HN 0.189 nan 8.300 nan 0.000 0.475 25 Y N 0.625 120.714 120.300 -0.352 0.000 2.516 25 Y HA -0.081 4.468 4.550 -0.003 0.000 0.291 25 Y C 2.198 177.888 175.900 -0.350 0.000 1.131 25 Y CA 1.034 58.844 58.100 -0.483 0.000 1.281 25 Y CB -0.379 37.915 38.460 -0.278 0.000 1.013 25 Y HN 0.203 nan 8.280 nan 0.000 0.554 26 E N -0.126 120.000 120.200 -0.123 0.000 2.106 26 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 26 E C 2.110 178.600 176.600 -0.182 0.000 0.984 26 E CA 0.688 57.015 56.400 -0.122 0.000 0.806 26 E CB 0.020 29.665 29.700 -0.090 0.000 0.750 26 E HN 0.297 nan 8.360 nan 0.000 0.458 27 R N 0.553 120.898 120.500 -0.258 0.000 2.062 27 R HA -0.038 4.300 4.340 -0.003 0.000 0.229 27 R C 2.467 178.594 176.300 -0.287 0.000 1.128 27 R CA 0.610 56.561 56.100 -0.249 0.000 0.960 27 R CB -1.062 29.089 30.300 -0.248 0.000 0.855 27 R HN 0.111 nan 8.270 nan 0.000 0.432 28 V N 1.718 121.303 119.914 -0.548 0.000 2.324 28 V HA -0.267 3.851 4.120 -0.003 0.000 0.250 28 V C 2.472 178.407 176.094 -0.264 0.000 1.060 28 V CA 2.074 64.049 62.300 -0.543 0.000 1.042 28 V CB -0.859 30.389 31.823 -0.959 0.000 0.650 28 V HN 0.348 nan 8.190 nan 0.000 0.450 29 A N -0.842 121.842 122.820 -0.226 0.000 2.015 29 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 29 A C 2.325 179.866 177.584 -0.071 0.000 1.163 29 A CA 1.838 53.801 52.037 -0.122 0.000 0.646 29 A CB -0.358 18.581 19.000 -0.103 0.000 0.806 29 A HN 0.540 nan 8.150 nan 0.000 0.448 30 S N -0.924 114.729 115.700 -0.079 0.000 2.528 30 S HA 0.026 4.494 4.470 -0.003 0.000 0.219 30 S C 0.695 175.273 174.600 -0.038 0.000 0.985 30 S CA -0.327 57.838 58.200 -0.059 0.000 0.914 30 S CB -0.183 62.971 63.200 -0.075 0.000 0.776 30 S HN 0.671 nan 8.310 nan 0.000 0.526 31 H N 3.840 122.852 119.070 -0.096 0.000 2.846 31 H HA 0.173 4.726 4.556 -0.005 0.000 0.278 31 H C -1.890 173.426 175.328 -0.020 0.000 1.117 31 H CA -1.928 54.083 56.048 -0.061 0.000 1.406 31 H CB 1.259 30.975 29.762 -0.076 0.000 1.445 31 H HN 0.047 nan 8.280 nan 0.000 0.469 32 P HA -0.191 nan 4.420 nan 0.000 0.218 32 P C 1.576 178.959 177.300 0.137 0.000 1.146 32 P CA 0.560 63.675 63.100 0.025 0.000 0.813 32 P CB 0.513 32.179 31.700 -0.057 0.000 0.778 33 L N -1.431 119.976 121.223 0.308 0.000 2.179 33 L HA 0.016 4.355 4.340 -0.003 0.000 0.208 33 L C 2.415 179.408 176.870 0.205 0.000 1.096 33 L CA 1.386 56.378 54.840 0.253 0.000 0.779 33 L CB -0.702 41.532 42.059 0.291 0.000 0.922 33 L HN -0.172 nan 8.230 nan 0.000 0.443 34 L N -1.495 119.872 121.223 0.241 0.000 2.286 34 L HA 0.003 4.341 4.340 -0.003 0.000 0.203 34 L C 2.411 179.457 176.870 0.293 0.000 1.068 34 L CA 0.399 55.384 54.840 0.242 0.000 0.811 34 L CB -0.598 41.574 42.059 0.188 0.000 0.989 34 L HN 0.115 nan 8.230 nan 0.000 0.467 35 K N 1.008 121.519 120.400 0.184 0.000 2.077 35 K HA -0.220 4.098 4.320 -0.003 0.000 0.213 35 K C -0.471 176.219 176.600 0.150 0.000 1.051 35 K CA 2.015 58.383 56.287 0.137 0.000 0.929 35 K CB -0.900 31.637 32.500 0.062 0.000 0.715 35 K HN 0.166 nan 8.250 nan 0.000 0.451 36 P HA -0.160 nan 4.420 nan 0.000 0.216 36 P C 1.400 178.743 177.300 0.072 0.000 1.150 36 P CA 1.526 64.676 63.100 0.083 0.000 0.837 36 P CB -0.205 31.537 31.700 0.069 0.000 0.786 37 I N -7.264 113.339 120.570 0.055 0.000 3.603 37 I HA 0.161 4.329 4.170 -0.003 0.000 0.297 37 I C 0.553 176.514 176.117 -0.260 0.000 1.269 37 I CA 0.132 61.392 61.300 -0.066 0.000 1.361 37 I CB -0.418 37.516 38.000 -0.111 0.000 1.063 37 I HN -0.310 nan 8.210 nan 0.000 0.448 38 F N 2.460 122.353 119.950 -0.094 0.000 2.370 38 F HA 0.511 5.038 4.527 0.000 0.000 0.319 38 F C -1.761 173.996 175.800 -0.070 0.000 1.129 38 F CA -2.187 55.739 58.000 -0.122 0.000 1.109 38 F CB -0.232 38.724 39.000 -0.074 0.000 1.262 38 F HN -0.234 nan 8.300 nan 0.000 0.534 39 P HA 0.019 nan 4.420 nan 0.000 0.266 39 P C 0.147 177.489 177.300 0.070 0.000 1.193 39 P CA 0.397 63.544 63.100 0.079 0.000 0.770 39 P CB 0.547 32.276 31.700 0.048 0.000 0.836 40 S N -0.192 115.532 115.700 0.041 0.000 2.355 40 S HA -0.105 4.364 4.470 -0.003 0.000 0.222 40 S C 0.777 175.379 174.600 0.003 0.000 1.031 40 S CA 1.177 59.391 58.200 0.023 0.000 0.993 40 S CB -0.394 62.817 63.200 0.019 0.000 0.859 40 S HN 0.596 nan 8.310 nan 0.000 0.453 41 D N 0.796 121.194 120.400 -0.003 0.000 2.313 41 D HA 0.222 4.861 4.640 -0.003 0.000 0.239 41 D C 0.065 176.340 176.300 -0.042 0.000 1.142 41 D CA -0.066 53.922 54.000 -0.020 0.000 0.847 41 D CB 0.942 41.733 40.800 -0.014 0.000 1.082 41 D HN 0.147 nan 8.370 nan 0.000 0.480 42 L N 2.990 124.165 121.223 -0.081 0.000 2.628 42 L HA 0.031 4.369 4.340 -0.003 0.000 0.229 42 L C 2.216 178.976 176.870 -0.183 0.000 1.137 42 L CA -0.003 54.734 54.840 -0.170 0.000 0.909 42 L CB 0.081 41.989 42.059 -0.253 0.000 1.137 42 L HN 0.330 nan 8.230 nan 0.000 0.470 43 T N -0.326 114.170 114.554 -0.096 0.000 2.665 43 T HA -0.186 4.163 4.350 -0.003 0.000 0.268 43 T C 1.759 176.419 174.700 -0.068 0.000 1.035 43 T CA 1.494 63.554 62.100 -0.066 0.000 1.151 43 T CB -0.005 68.846 68.868 -0.030 0.000 0.862 43 T HN 0.296 nan 8.240 nan 0.000 0.438 44 E N 0.637 120.799 120.200 -0.062 0.000 2.076 44 E HA -0.022 4.326 4.350 -0.003 0.000 0.190 44 E C 2.608 179.167 176.600 -0.069 0.000 0.979 44 E CA 0.965 57.342 56.400 -0.038 0.000 0.807 44 E CB -0.855 28.836 29.700 -0.015 0.000 0.761 44 E HN 0.458 nan 8.360 nan 0.000 0.454 45 T N 1.751 116.221 114.554 -0.140 0.000 2.635 45 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 45 T C 1.977 176.518 174.700 -0.265 0.000 1.040 45 T CA 1.941 63.920 62.100 -0.201 0.000 1.156 45 T CB -0.364 68.315 68.868 -0.316 0.000 0.863 45 T HN 0.289 nan 8.240 nan 0.000 0.430 46 A N 1.378 123.938 122.820 -0.433 0.000 1.940 46 A HA -0.148 4.171 4.320 -0.003 0.000 0.219 46 A C 2.314 179.930 177.584 0.053 0.000 1.176 46 A CA 1.852 53.782 52.037 -0.178 0.000 0.631 46 A CB -0.625 18.309 19.000 -0.109 0.000 0.814 46 A HN 0.422 nan 8.150 nan 0.000 0.446 47 R N -0.166 120.352 120.500 0.031 0.000 2.075 47 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 47 R C 1.968 178.361 176.300 0.155 0.000 1.126 47 R CA 1.715 57.870 56.100 0.092 0.000 0.963 47 R CB -0.181 30.162 30.300 0.071 0.000 0.858 47 R HN 0.531 nan 8.270 nan 0.000 0.435 48 K N -0.337 120.145 120.400 0.136 0.000 2.155 48 K HA -0.152 4.166 4.320 -0.003 0.000 0.203 48 K C 2.064 178.859 176.600 0.325 0.000 1.052 48 K CA 1.026 57.435 56.287 0.205 0.000 0.948 48 K CB 0.022 32.535 32.500 0.022 0.000 0.728 48 K HN 0.071 nan 8.250 nan 0.000 0.448 49 Q N 1.663 121.627 119.800 0.274 0.000 2.230 49 Q HA -0.072 4.266 4.340 -0.003 0.000 0.202 49 Q C 1.402 177.597 176.000 0.325 0.000 0.963 49 Q CA 1.509 57.515 55.803 0.338 0.000 0.866 49 Q CB 0.251 29.256 28.738 0.445 0.000 0.931 49 Q HN 0.146 nan 8.270 nan 0.000 0.452 50 K N -0.465 120.100 120.400 0.275 0.000 2.007 50 K HA -0.111 4.207 4.320 -0.003 0.000 0.206 50 K C 2.217 178.951 176.600 0.223 0.000 1.047 50 K CA 1.429 57.855 56.287 0.233 0.000 0.937 50 K CB -0.046 32.571 32.500 0.194 0.000 0.718 50 K HN 0.254 nan 8.250 nan 0.000 0.438 51 Q N 0.066 120.019 119.800 0.256 0.000 2.062 51 Q HA -0.232 4.106 4.340 -0.003 0.000 0.209 51 Q C 2.028 178.205 176.000 0.295 0.000 0.996 51 Q CA 2.049 58.014 55.803 0.270 0.000 0.859 51 Q CB -0.322 28.648 28.738 0.387 0.000 0.920 51 Q HN 0.263 nan 8.270 nan 0.000 0.415 52 F N 1.027 121.127 119.950 0.251 0.000 2.102 52 F HA -0.154 4.370 4.527 -0.004 0.000 0.298 52 F C 1.784 177.624 175.800 0.066 0.000 1.105 52 F CA 1.231 59.276 58.000 0.075 0.000 1.239 52 F CB -0.088 38.789 39.000 -0.206 0.000 0.991 52 F HN -0.042 nan 8.300 nan 0.000 0.474 53 L N -0.522 120.775 121.223 0.123 0.000 2.201 53 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 53 L C 2.268 179.188 176.870 0.084 0.000 1.105 53 L CA 1.435 56.328 54.840 0.088 0.000 0.775 53 L CB -1.119 41.061 42.059 0.202 0.000 0.913 53 L HN 0.177 nan 8.230 nan 0.000 0.440 54 T N -0.941 113.632 114.554 0.032 0.000 2.652 54 T HA -0.308 4.040 4.350 -0.003 0.000 0.267 54 T C 1.847 176.433 174.700 -0.190 0.000 1.039 54 T CA 1.621 63.631 62.100 -0.149 0.000 1.153 54 T CB -0.168 68.552 68.868 -0.247 0.000 0.863 54 T HN 0.349 nan 8.240 nan 0.000 0.428 55 Q N -0.526 119.176 119.800 -0.163 0.000 2.084 55 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 55 Q C 2.025 177.946 176.000 -0.132 0.000 0.978 55 Q CA 1.450 57.162 55.803 -0.152 0.000 0.844 55 Q CB -0.260 28.390 28.738 -0.148 0.000 0.898 55 Q HN 0.730 nan 8.270 nan 0.000 0.426 56 Y N -0.165 119.891 120.300 -0.406 0.000 2.421 56 Y HA -0.052 4.495 4.550 -0.004 0.000 0.292 56 Y C 1.033 176.903 175.900 -0.049 0.000 1.136 56 Y CA 0.721 58.625 58.100 -0.328 0.000 1.255 56 Y CB 0.397 38.576 38.460 -0.468 0.000 0.991 56 Y HN 0.096 nan 8.280 nan 0.000 0.552 57 L N -0.389 120.906 121.223 0.119 0.000 2.685 57 L HA 0.275 4.613 4.340 -0.003 0.000 0.233 57 L C 1.481 178.443 176.870 0.153 0.000 1.173 57 L CA 0.536 55.499 54.840 0.205 0.000 0.961 57 L CB -0.149 42.105 42.059 0.326 0.000 1.217 57 L HN 0.414 nan 8.230 nan 0.000 0.478 58 G N -0.319 108.518 108.800 0.061 0.000 2.162 58 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.260 58 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.260 58 G C 0.661 175.569 174.900 0.014 0.000 0.976 58 G CA 0.057 45.178 45.100 0.034 0.000 0.655 58 G HN 0.523 nan 8.290 nan 0.000 0.533 59 G N 0.356 109.124 108.800 -0.052 0.000 2.489 59 G HA2 0.611 4.570 3.960 -0.003 0.000 0.271 59 G HA3 0.611 4.570 3.960 -0.003 0.000 0.271 59 G C -1.539 173.255 174.900 -0.176 0.000 1.427 59 G CA -0.215 44.758 45.100 -0.211 0.000 1.057 59 G HN 0.316 nan 8.290 nan 0.000 0.532 60 P HA 0.162 nan 4.420 nan 0.000 0.267 60 P C -2.444 174.803 177.300 -0.088 0.000 1.200 60 P CA -1.107 61.928 63.100 -0.108 0.000 0.772 60 P CB 0.436 32.078 31.700 -0.096 0.000 0.855 61 P HA 0.142 nan 4.420 nan 0.000 0.230 61 P C 0.850 178.167 177.300 0.027 0.000 1.791 61 P CA -0.124 62.982 63.100 0.010 0.000 1.020 61 P CB -0.246 31.474 31.700 0.032 0.000 1.977 62 L N 0.672 121.910 121.223 0.026 0.000 2.083 62 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 62 L C 2.435 179.357 176.870 0.087 0.000 1.083 62 L CA 1.761 56.623 54.840 0.037 0.000 0.752 62 L CB -0.820 41.269 42.059 0.049 0.000 0.899 62 L HN 0.132 nan 8.230 nan 0.000 0.433 63 Y N -0.087 120.273 120.300 0.100 0.000 2.130 63 Y HA -0.270 4.278 4.550 -0.003 0.000 0.287 63 Y C 2.619 178.624 175.900 0.174 0.000 1.124 63 Y CA 2.216 60.473 58.100 0.262 0.000 1.118 63 Y CB -0.443 38.238 38.460 0.368 0.000 0.994 63 Y HN 0.058 nan 8.280 nan 0.000 0.497 64 T N 0.206 114.911 114.554 0.253 0.000 2.607 64 T HA -0.280 4.068 4.350 -0.003 0.000 0.267 64 T C 1.611 176.237 174.700 -0.123 0.000 1.049 64 T CA 1.879 64.009 62.100 0.051 0.000 1.162 64 T CB -0.483 68.414 68.868 0.049 0.000 0.863 64 T HN 0.370 nan 8.240 nan 0.000 0.424 65 E N 0.239 120.383 120.200 -0.094 0.000 2.233 65 E HA -0.258 4.090 4.350 -0.003 0.000 0.210 65 E C 2.081 178.550 176.600 -0.219 0.000 1.046 65 E CA 1.803 58.126 56.400 -0.129 0.000 0.844 65 E CB -0.021 29.627 29.700 -0.088 0.000 0.741 65 E HN 0.580 nan 8.360 nan 0.000 0.465 66 E N -2.235 117.736 120.200 -0.382 0.000 2.332 66 E HA 0.009 4.357 4.350 -0.003 0.000 0.202 66 E C 1.428 177.602 176.600 -0.710 0.000 0.877 66 E CA 0.167 56.199 56.400 -0.613 0.000 0.979 66 E CB 0.378 29.550 29.700 -0.881 0.000 0.969 66 E HN 0.315 nan 8.360 nan 0.000 0.495 67 H N -0.899 117.966 119.070 -0.342 0.000 2.855 67 H HA 0.355 4.909 4.556 -0.003 0.000 0.259 67 H C 0.947 176.158 175.328 -0.194 0.000 0.972 67 H CA 0.783 56.627 56.048 -0.340 0.000 1.213 67 H CB 1.417 30.770 29.762 -0.680 0.000 1.451 67 H HN 0.243 nan 8.280 nan 0.000 0.484 68 G N 1.022 109.756 108.800 -0.109 0.000 2.592 68 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.684 68 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.684 68 G C -0.957 174.000 174.900 0.095 0.000 1.291 68 G CA -0.884 44.184 45.100 -0.054 0.000 0.891 68 G HN 0.362 nan 8.290 nan 0.000 0.544 69 H N 1.233 120.406 119.070 0.171 0.000 3.125 69 H HA 0.129 4.683 4.556 -0.003 0.000 0.310 69 H C -0.992 174.497 175.328 0.270 0.000 0.980 69 H CA 0.242 56.410 56.048 0.200 0.000 1.422 69 H CB 1.035 30.874 29.762 0.128 0.000 1.432 69 H HN 0.283 nan 8.280 nan 0.000 0.577 70 P HA -0.083 nan 4.420 nan 0.000 0.219 70 P C 0.607 178.015 177.300 0.179 0.000 1.154 70 P CA 0.579 63.897 63.100 0.363 0.000 0.826 70 P CB -0.001 31.889 31.700 0.316 0.000 0.795 71 M N -2.054 117.638 119.600 0.153 0.000 2.592 71 M HA -0.192 4.286 4.480 -0.003 0.000 0.174 71 M C -0.096 176.211 176.300 0.011 0.000 1.069 71 M CA 0.520 55.868 55.300 0.080 0.000 0.619 71 M CB -2.208 30.447 32.600 0.092 0.000 1.146 71 M HN -0.085 nan 8.290 nan 0.000 0.822 72 L N 0.123 121.297 121.223 -0.082 0.000 2.093 72 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 72 L C 2.859 179.590 176.870 -0.231 0.000 1.085 72 L CA 1.938 56.638 54.840 -0.233 0.000 0.755 72 L CB -0.499 41.264 42.059 -0.494 0.000 0.904 72 L HN 0.712 nan 8.230 nan 0.000 0.435 73 R N 0.188 120.539 120.500 -0.249 0.000 2.105 73 R HA -0.195 4.143 4.340 -0.003 0.000 0.239 73 R C 2.266 178.510 176.300 -0.094 0.000 1.135 73 R CA 1.475 57.416 56.100 -0.267 0.000 0.967 73 R CB -0.143 29.900 30.300 -0.429 0.000 0.861 73 R HN 0.356 nan 8.270 nan 0.000 0.442 74 A N 0.822 123.617 122.820 -0.041 0.000 1.898 74 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 74 A C 2.044 179.654 177.584 0.043 0.000 1.181 74 A CA 1.095 53.133 52.037 0.001 0.000 0.620 74 A CB -0.304 18.706 19.000 0.017 0.000 0.819 74 A HN 0.312 nan 8.150 nan 0.000 0.442 75 R N -1.575 118.987 120.500 0.104 0.000 2.235 75 R HA -0.061 4.277 4.340 -0.003 0.000 0.213 75 R C 1.385 177.816 176.300 0.218 0.000 1.059 75 R CA 1.252 57.450 56.100 0.163 0.000 0.997 75 R CB -0.229 30.192 30.300 0.202 0.000 0.884 75 R HN 0.639 nan 8.270 nan 0.000 0.462 76 H N -0.425 118.667 119.070 0.037 0.000 2.595 76 H HA 0.153 4.706 4.556 -0.004 0.000 0.265 76 H C 1.698 177.078 175.328 0.086 0.000 0.953 76 H CA 0.190 56.314 56.048 0.126 0.000 1.197 76 H CB 0.253 29.993 29.762 -0.038 0.000 1.438 76 H HN 0.001 nan 8.280 nan 0.000 0.531 77 L N 0.721 121.979 121.223 0.057 0.000 2.127 77 L HA -0.099 4.240 4.340 -0.003 0.000 0.211 77 L C -0.498 176.296 176.870 -0.127 0.000 1.089 77 L CA 0.943 55.764 54.840 -0.032 0.000 0.757 77 L CB -0.839 41.190 42.059 -0.049 0.000 0.899 77 L HN 0.256 nan 8.230 nan 0.000 0.434 78 P HA -0.154 nan 4.420 nan 0.000 0.221 78 P C -0.050 176.925 177.300 -0.542 0.000 1.145 78 P CA 1.213 64.003 63.100 -0.516 0.000 0.795 78 P CB 0.027 31.202 31.700 -0.875 0.000 0.775 79 F N -0.196 119.691 119.950 -0.104 0.000 2.432 79 F HA 0.382 4.908 4.527 -0.001 0.000 0.329 79 F C -1.736 174.012 175.800 -0.086 0.000 1.076 79 F CA -2.897 55.030 58.000 -0.121 0.000 1.018 79 F CB 0.908 39.788 39.000 -0.200 0.000 1.201 79 F HN -0.276 nan 8.300 nan 0.000 0.489 80 P HA 0.229 nan 4.420 nan 0.000 0.225 80 P C -0.515 176.812 177.300 0.046 0.000 1.830 80 P CA 0.135 63.267 63.100 0.054 0.000 1.051 80 P CB -0.250 31.476 31.700 0.042 0.000 1.929 81 I N 2.684 123.279 120.570 0.043 0.000 2.329 81 I HA 0.062 4.230 4.170 -0.003 0.000 0.295 81 I C 1.401 177.523 176.117 0.009 0.000 1.109 81 I CA 0.413 61.727 61.300 0.022 0.000 1.297 81 I CB 0.209 38.219 38.000 0.016 0.000 1.433 81 I HN 0.186 nan 8.210 nan 0.000 0.509 82 T N 1.280 115.844 114.554 0.017 0.000 2.847 82 T HA 0.236 4.584 4.350 -0.003 0.000 0.279 82 T C 1.261 175.968 174.700 0.011 0.000 0.984 82 T CA -0.838 61.272 62.100 0.016 0.000 0.988 82 T CB 0.947 69.831 68.868 0.027 0.000 1.040 82 T HN 0.390 nan 8.240 nan 0.000 0.528 83 N N 0.834 119.540 118.700 0.011 0.000 2.149 83 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 83 N C 1.832 177.358 175.510 0.027 0.000 1.019 83 N CA 1.608 54.665 53.050 0.011 0.000 0.857 83 N CB -0.255 38.240 38.487 0.013 0.000 0.997 83 N HN 0.933 nan 8.380 nan 0.000 0.426 84 E N 0.868 121.090 120.200 0.037 0.000 2.216 84 E HA -0.062 4.286 4.350 -0.003 0.000 0.192 84 E C 1.695 178.332 176.600 0.063 0.000 0.988 84 E CA 0.393 56.825 56.400 0.053 0.000 0.834 84 E CB 0.076 29.809 29.700 0.055 0.000 0.772 84 E HN 0.227 nan 8.360 nan 0.000 0.479 85 R N 0.273 120.807 120.500 0.056 0.000 2.093 85 R HA 0.082 4.420 4.340 -0.003 0.000 0.224 85 R C 2.431 178.786 176.300 0.091 0.000 1.101 85 R CA 0.952 57.092 56.100 0.068 0.000 0.979 85 R CB -0.202 30.135 30.300 0.062 0.000 0.877 85 R HN 0.224 nan 8.270 nan 0.000 0.441 86 A N 1.314 124.163 122.820 0.049 0.000 1.972 86 A HA -0.222 4.096 4.320 -0.003 0.000 0.219 86 A C 1.726 179.369 177.584 0.097 0.000 1.169 86 A CA 1.921 53.971 52.037 0.022 0.000 0.635 86 A CB -0.360 18.607 19.000 -0.054 0.000 0.810 86 A HN 0.247 nan 8.150 nan 0.000 0.446 87 D N -0.440 120.014 120.400 0.090 0.000 2.137 87 D HA 0.071 4.710 4.640 -0.003 0.000 0.202 87 D C 2.073 178.454 176.300 0.135 0.000 0.970 87 D CA 1.398 55.464 54.000 0.111 0.000 0.837 87 D CB -0.254 40.597 40.800 0.086 0.000 0.981 87 D HN 0.283 nan 8.370 nan 0.000 0.475 88 A N -0.077 122.789 122.820 0.076 0.000 1.908 88 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 88 A C 2.261 179.843 177.584 -0.003 0.000 1.181 88 A CA 1.647 53.635 52.037 -0.081 0.000 0.627 88 A CB -1.581 17.185 19.000 -0.391 0.000 0.818 88 A HN 0.596 nan 8.150 nan 0.000 0.445 89 W N 0.105 121.377 121.300 -0.046 0.000 2.335 89 W HA -0.202 4.459 4.660 0.002 0.000 0.311 89 W C 1.715 178.344 176.519 0.185 0.000 1.213 89 W CA 1.624 59.035 57.345 0.110 0.000 1.274 89 W CB -0.203 29.342 29.460 0.141 0.000 1.148 89 W HN 0.263 nan 8.180 nan 0.000 0.498 90 L N 0.536 122.152 121.223 0.656 0.000 2.012 90 L HA -0.245 4.093 4.340 -0.003 0.000 0.210 90 L C 2.634 179.735 176.870 0.384 0.000 1.073 90 L CA 2.319 57.471 54.840 0.520 0.000 0.748 90 L CB -1.619 40.627 42.059 0.311 0.000 0.891 90 L HN -0.083 nan 8.230 nan 0.000 0.431 91 S N -1.563 114.291 115.700 0.257 0.000 2.370 91 S HA -0.234 4.234 4.470 -0.003 0.000 0.226 91 S C 2.158 176.832 174.600 0.124 0.000 1.033 91 S CA 1.530 59.837 58.200 0.178 0.000 1.011 91 S CB -0.657 62.627 63.200 0.141 0.000 0.852 91 S HN 0.516 nan 8.310 nan 0.000 0.457 92 C N 0.826 120.172 119.300 0.077 0.000 2.425 92 C HA -0.020 4.438 4.460 -0.003 0.000 0.277 92 C C 2.659 177.709 174.990 0.100 0.000 1.280 92 C CA 1.069 60.088 59.018 0.003 0.000 1.744 92 C CB -1.014 26.589 27.740 -0.228 0.000 1.989 92 C HN 0.612 nan 8.230 nan 0.000 0.491 93 M N 1.287 120.963 119.600 0.127 0.000 2.200 93 M HA -0.039 4.439 4.480 -0.003 0.000 0.265 93 M C 2.066 178.410 176.300 0.074 0.000 1.066 93 M CA 1.699 56.999 55.300 -0.001 0.000 1.127 93 M CB -0.618 31.839 32.600 -0.239 0.000 1.379 93 M HN 0.265 nan 8.290 nan 0.000 0.420 94 K N -0.171 120.298 120.400 0.116 0.000 2.026 94 K HA -0.235 4.083 4.320 -0.003 0.000 0.208 94 K C 1.726 178.279 176.600 -0.078 0.000 1.048 94 K CA 2.246 58.454 56.287 -0.131 0.000 0.929 94 K CB -0.498 31.917 32.500 -0.141 0.000 0.713 94 K HN 0.518 nan 8.250 nan 0.000 0.439 95 D N -0.550 119.843 120.400 -0.011 0.000 2.117 95 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 95 D C 1.662 177.970 176.300 0.012 0.000 0.987 95 D CA 1.431 55.427 54.000 -0.007 0.000 0.829 95 D CB -0.083 40.712 40.800 -0.008 0.000 0.961 95 D HN 0.367 nan 8.370 nan 0.000 0.460 96 A N -0.189 122.645 122.820 0.023 0.000 1.969 96 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 96 A C 2.250 179.873 177.584 0.064 0.000 1.169 96 A CA 1.195 53.266 52.037 0.057 0.000 0.635 96 A CB -0.528 18.514 19.000 0.070 0.000 0.810 96 A HN 0.317 nan 8.150 nan 0.000 0.445 97 M N -0.759 118.847 119.600 0.011 0.000 2.123 97 M HA -0.117 4.361 4.480 -0.003 0.000 0.263 97 M C 1.574 177.869 176.300 -0.008 0.000 1.069 97 M CA 1.476 56.770 55.300 -0.011 0.000 1.133 97 M CB -0.541 32.017 32.600 -0.069 0.000 1.356 97 M HN 0.258 nan 8.290 nan 0.000 0.415 98 D N -0.294 120.098 120.400 -0.014 0.000 2.116 98 D HA -0.233 4.405 4.640 -0.003 0.000 0.193 98 D C 1.842 178.170 176.300 0.047 0.000 0.998 98 D CA 1.326 55.327 54.000 0.001 0.000 0.836 98 D CB -0.617 40.184 40.800 0.002 0.000 0.951 98 D HN 0.484 nan 8.370 nan 0.000 0.449 99 H N 0.165 119.218 119.070 -0.028 0.000 2.353 99 H HA -0.084 4.468 4.556 -0.007 0.000 0.300 99 H C 1.859 177.179 175.328 -0.013 0.000 1.090 99 H CA 1.706 57.742 56.048 -0.019 0.000 1.327 99 H CB 0.374 30.127 29.762 -0.016 0.000 1.383 99 H HN 0.105 nan 8.280 nan 0.000 0.508 100 V N -2.425 117.449 119.914 -0.067 0.000 3.541 100 V HA 0.308 4.426 4.120 -0.003 0.000 0.267 100 V C 1.490 177.532 176.094 -0.086 0.000 1.213 100 V CA 0.839 63.067 62.300 -0.120 0.000 1.149 100 V CB -0.094 31.707 31.823 -0.036 0.000 0.822 100 V HN 0.589 nan 8.190 nan 0.000 0.462 101 G N 0.438 109.202 108.800 -0.060 0.000 2.147 101 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.244 101 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.244 101 G C -0.009 174.872 174.900 -0.032 0.000 1.005 101 G CA 0.353 45.426 45.100 -0.045 0.000 0.713 101 G HN 0.606 nan 8.290 nan 0.000 0.515 102 L N 0.699 121.908 121.223 -0.023 0.000 2.540 102 L HA 0.389 4.727 4.340 -0.003 0.000 0.276 102 L C 0.901 177.761 176.870 -0.017 0.000 1.212 102 L CA 1.300 56.133 54.840 -0.012 0.000 0.893 102 L CB 0.261 42.320 42.059 0.001 0.000 1.138 102 L HN 0.729 nan 8.230 nan 0.000 0.491 103 E N 3.192 123.388 120.200 -0.008 0.000 2.454 103 E HA 0.715 5.063 4.350 -0.003 0.000 0.279 103 E C -0.070 176.534 176.600 0.007 0.000 1.029 103 E CA -0.424 55.971 56.400 -0.008 0.000 0.831 103 E CB 1.300 30.992 29.700 -0.014 0.000 1.405 103 E HN 0.703 nan 8.360 nan 0.000 0.463 104 G N 0.881 109.686 108.800 0.009 0.000 2.593 104 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.237 104 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.237 104 G C 0.376 175.299 174.900 0.039 0.000 1.312 104 G CA 0.361 45.471 45.100 0.017 0.000 0.896 104 G HN 0.674 nan 8.290 nan 0.000 0.574 105 E N -0.849 119.373 120.200 0.036 0.000 2.216 105 E HA 0.021 4.369 4.350 -0.003 0.000 0.192 105 E C 2.531 179.190 176.600 0.097 0.000 0.988 105 E CA 0.895 57.329 56.400 0.057 0.000 0.834 105 E CB 0.001 29.715 29.700 0.024 0.000 0.772 105 E HN 0.404 nan 8.360 nan 0.000 0.479 106 I N 1.228 121.843 120.570 0.075 0.000 2.394 106 I HA -0.205 3.963 4.170 -0.003 0.000 0.251 106 I C 2.227 178.447 176.117 0.172 0.000 1.136 106 I CA 1.314 62.685 61.300 0.119 0.000 1.425 106 I CB -0.081 37.955 38.000 0.059 0.000 1.079 106 I HN -0.118 nan 8.210 nan 0.000 0.425 107 R N 0.499 121.070 120.500 0.119 0.000 2.075 107 R HA -0.157 4.181 4.340 -0.003 0.000 0.232 107 R C 2.136 178.538 176.300 0.170 0.000 1.126 107 R CA 1.729 57.901 56.100 0.118 0.000 0.963 107 R CB -0.274 30.052 30.300 0.044 0.000 0.858 107 R HN 0.429 nan 8.270 nan 0.000 0.435 108 E N -0.499 119.794 120.200 0.155 0.000 2.110 108 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 108 E C 1.596 178.326 176.600 0.218 0.000 0.988 108 E CA 1.463 57.970 56.400 0.177 0.000 0.804 108 E CB -0.161 29.620 29.700 0.136 0.000 0.745 108 E HN 0.367 nan 8.360 nan 0.000 0.458 109 F N 0.793 120.789 119.950 0.077 0.000 2.179 109 F HA -0.059 4.465 4.527 -0.005 0.000 0.292 109 F C 1.976 177.814 175.800 0.063 0.000 1.089 109 F CA 0.491 58.519 58.000 0.046 0.000 1.295 109 F CB -0.191 38.818 39.000 0.016 0.000 1.041 109 F HN -0.034 nan 8.300 nan 0.000 0.487 110 L N 0.127 121.436 121.223 0.143 0.000 1.989 110 L HA -0.193 4.146 4.340 -0.003 0.000 0.211 110 L C 2.205 179.133 176.870 0.097 0.000 1.071 110 L CA 2.071 56.960 54.840 0.081 0.000 0.749 110 L CB -1.487 40.714 42.059 0.238 0.000 0.890 110 L HN 0.306 nan 8.230 nan 0.000 0.431 111 F N -0.043 119.926 119.950 0.032 0.000 2.186 111 F HA -0.038 4.491 4.527 0.003 0.000 0.299 111 F C 2.178 177.986 175.800 0.013 0.000 1.090 111 F CA 1.463 59.491 58.000 0.047 0.000 1.307 111 F CB -0.528 38.503 39.000 0.051 0.000 1.019 111 F HN 0.185 nan 8.300 nan 0.000 0.489 112 G N -0.302 108.510 108.800 0.020 0.000 2.422 112 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.218 112 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.218 112 G C 1.709 176.498 174.900 -0.184 0.000 1.146 112 G CA 0.672 45.726 45.100 -0.078 0.000 0.769 112 G HN 0.301 nan 8.290 nan 0.000 0.547 113 R N -0.872 119.474 120.500 -0.256 0.000 2.090 113 R HA 0.086 4.424 4.340 -0.003 0.000 0.228 113 R C 2.301 178.551 176.300 -0.084 0.000 1.110 113 R CA 0.545 56.486 56.100 -0.265 0.000 0.973 113 R CB -0.229 29.746 30.300 -0.542 0.000 0.869 113 R HN 0.263 nan 8.270 nan 0.000 0.440 114 L N 1.288 122.468 121.223 -0.071 0.000 2.093 114 L HA -0.083 4.256 4.340 -0.003 0.000 0.208 114 L C 1.871 178.581 176.870 -0.266 0.000 1.085 114 L CA 1.704 56.490 54.840 -0.090 0.000 0.755 114 L CB -0.698 41.346 42.059 -0.024 0.000 0.904 114 L HN 0.217 nan 8.230 nan 0.000 0.435 115 E N -0.959 119.019 120.200 -0.371 0.000 2.058 115 E HA -0.244 4.105 4.350 -0.003 0.000 0.194 115 E C 2.048 178.531 176.600 -0.195 0.000 0.997 115 E CA 0.904 57.111 56.400 -0.322 0.000 0.801 115 E CB -0.132 29.374 29.700 -0.324 0.000 0.746 115 E HN 0.201 nan 8.360 nan 0.000 0.450 116 L N 0.572 121.702 121.223 -0.155 0.000 2.141 116 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 116 L C 2.269 179.091 176.870 -0.081 0.000 1.094 116 L CA 1.663 56.440 54.840 -0.105 0.000 0.763 116 L CB -0.905 41.094 42.059 -0.100 0.000 0.908 116 L HN 0.108 nan 8.230 nan 0.000 0.437 117 T N -0.754 113.743 114.554 -0.095 0.000 2.896 117 T HA -0.016 4.333 4.350 -0.003 0.000 0.263 117 T C 1.925 176.493 174.700 -0.219 0.000 1.050 117 T CA 1.027 63.074 62.100 -0.089 0.000 1.140 117 T CB -0.047 68.787 68.868 -0.057 0.000 0.877 117 T HN 0.358 nan 8.240 nan 0.000 0.457 118 A N 2.455 125.076 122.820 -0.331 0.000 1.930 118 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 118 A C 2.280 179.717 177.584 -0.246 0.000 1.175 118 A CA 1.592 53.368 52.037 -0.434 0.000 0.627 118 A CB -0.411 18.270 19.000 -0.533 0.000 0.815 118 A HN 0.630 nan 8.150 nan 0.000 0.443 119 R N -1.245 119.164 120.500 -0.152 0.000 2.092 119 R HA -0.140 4.198 4.340 -0.003 0.000 0.231 119 R C 2.009 178.292 176.300 -0.028 0.000 1.119 119 R CA 1.778 57.831 56.100 -0.079 0.000 0.970 119 R CB -0.901 29.367 30.300 -0.054 0.000 0.864 119 R HN 0.518 nan 8.270 nan 0.000 0.440 120 H N 0.218 119.205 119.070 -0.138 0.000 2.521 120 H HA 0.094 4.648 4.556 -0.003 0.000 0.286 120 H C 1.377 176.624 175.328 -0.136 0.000 1.034 120 H CA 1.287 57.263 56.048 -0.119 0.000 1.278 120 H CB 0.157 29.852 29.762 -0.112 0.000 1.386 120 H HN 0.124 nan 8.280 nan 0.000 0.567 121 M N -0.145 119.297 119.600 -0.262 0.000 2.288 121 M HA 0.010 4.488 4.480 -0.003 0.000 0.266 121 M C 0.592 176.795 176.300 -0.162 0.000 1.072 121 M CA 0.225 55.350 55.300 -0.292 0.000 1.132 121 M CB -0.550 31.855 32.600 -0.325 0.000 1.386 121 M HN -0.074 nan 8.290 nan 0.000 0.432 122 V N 3.861 123.706 119.914 -0.115 0.000 2.644 122 V HA -0.155 3.963 4.120 -0.003 0.000 0.303 122 V C 0.403 176.466 176.094 -0.051 0.000 1.058 122 V CA 0.251 62.514 62.300 -0.062 0.000 1.228 122 V CB -1.386 30.413 31.823 -0.041 0.000 0.861 122 V HN 0.603 nan 8.190 nan 0.000 0.484 123 N N 3.755 122.436 118.700 -0.033 0.000 3.439 123 N HA 0.908 5.646 4.740 -0.003 0.000 0.343 123 N C -0.506 174.995 175.510 -0.015 0.000 1.597 123 N CA -0.048 52.986 53.050 -0.028 0.000 0.733 123 N CB 1.320 39.788 38.487 -0.030 0.000 1.973 123 N HN 0.777 nan 8.380 nan 0.000 0.646 124 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 124 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 124 Q CA 0.000 nan 55.803 nan 0.000 1.022 124 Q CB 0.000 nan 28.738 nan 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481