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 1mnk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKVGNTTLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE F 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.845 174.900 -0.092 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 L N 2.229 123.374 121.223 -0.131 0.000 2.334 2 L HA 0.730 5.069 4.340 -0.001 0.000 0.275 2 L C 1.060 177.848 176.870 -0.138 0.000 1.036 2 L CA -0.539 54.092 54.840 -0.348 0.000 0.807 2 L CB 1.830 43.251 42.059 -1.063 0.000 1.231 2 L HN 0.250 nan 8.230 nan 0.000 0.438 3 S N -0.086 115.540 115.700 -0.124 0.000 2.681 3 S HA 0.231 4.701 4.470 -0.001 0.000 0.270 3 S C 0.579 175.233 174.600 0.091 0.000 1.209 3 S CA -0.554 57.650 58.200 0.005 0.000 0.988 3 S CB 0.802 63.991 63.200 -0.018 0.000 1.006 3 S HN 0.608 nan 8.310 nan 0.000 0.558 4 D N 1.467 121.957 120.400 0.150 0.000 2.123 4 D HA -0.009 4.631 4.640 -0.001 0.000 0.196 4 D C 2.103 178.495 176.300 0.152 0.000 0.992 4 D CA 1.835 55.953 54.000 0.196 0.000 0.833 4 D CB -1.087 39.788 40.800 0.125 0.000 0.954 4 D HN 0.769 nan 8.370 nan 0.000 0.455 5 G N 0.479 109.325 108.800 0.077 0.000 2.422 5 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 5 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 5 G C 1.558 176.473 174.900 0.026 0.000 1.146 5 G CA 0.605 45.733 45.100 0.047 0.000 0.769 5 G HN 0.297 nan 8.290 nan 0.000 0.547 6 E N -0.629 119.552 120.200 -0.032 0.000 2.107 6 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 6 E C 2.142 178.680 176.600 -0.103 0.000 0.982 6 E CA 0.379 56.706 56.400 -0.122 0.000 0.809 6 E CB -0.167 29.376 29.700 -0.262 0.000 0.756 6 E HN 0.695 nan 8.360 nan 0.000 0.459 7 W N 1.535 122.838 121.300 0.005 0.000 2.363 7 W HA -0.182 4.477 4.660 -0.001 0.000 0.296 7 W C 2.480 179.009 176.519 0.016 0.000 1.212 7 W CA 0.416 57.762 57.345 0.003 0.000 1.260 7 W CB 0.131 29.587 29.460 -0.006 0.000 1.131 7 W HN 0.080 nan 8.180 nan 0.000 0.530 8 Q N 0.200 120.145 119.800 0.241 0.000 2.079 8 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 8 Q C 2.243 178.321 176.000 0.130 0.000 0.974 8 Q CA 1.319 57.218 55.803 0.160 0.000 0.840 8 Q CB -1.022 27.781 28.738 0.108 0.000 0.898 8 Q HN 0.443 nan 8.270 nan 0.000 0.430 9 L N 0.070 121.349 121.223 0.094 0.000 2.046 9 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 9 L C 2.507 179.454 176.870 0.128 0.000 1.077 9 L CA 0.744 55.633 54.840 0.082 0.000 0.747 9 L CB -0.581 41.498 42.059 0.034 0.000 0.896 9 L HN 0.027 nan 8.230 nan 0.000 0.432 10 V N 0.215 120.210 119.914 0.135 0.000 2.255 10 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 10 V C 2.330 178.571 176.094 0.245 0.000 1.051 10 V CA 1.919 64.330 62.300 0.185 0.000 1.018 10 V CB -0.398 31.531 31.823 0.175 0.000 0.641 10 V HN 0.356 nan 8.190 nan 0.000 0.445 11 L N -0.198 121.167 121.223 0.236 0.000 2.217 11 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 11 L C 2.202 179.187 176.870 0.192 0.000 1.107 11 L CA 1.458 56.433 54.840 0.224 0.000 0.783 11 L CB -0.795 41.365 42.059 0.168 0.000 0.919 11 L HN 0.449 nan 8.230 nan 0.000 0.442 12 N N -0.434 118.354 118.700 0.148 0.000 2.084 12 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 12 N C 1.889 177.445 175.510 0.076 0.000 1.030 12 N CA 1.032 54.140 53.050 0.097 0.000 0.849 12 N CB -0.050 38.485 38.487 0.080 0.000 1.012 12 N HN 0.033 nan 8.380 nan 0.000 0.423 13 V N 0.853 120.840 119.914 0.121 0.000 2.343 13 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 13 V C 1.858 177.937 176.094 -0.025 0.000 1.051 13 V CA 1.291 63.630 62.300 0.066 0.000 1.036 13 V CB -0.529 31.429 31.823 0.226 0.000 0.654 13 V HN 0.571 nan 8.190 nan 0.000 0.451 14 W N 0.964 122.221 121.300 -0.071 0.000 2.342 14 W HA -0.172 4.488 4.660 -0.001 0.000 0.297 14 W C 2.172 178.611 176.519 -0.135 0.000 1.213 14 W CA 1.591 58.876 57.345 -0.101 0.000 1.251 14 W CB -0.464 28.972 29.460 -0.040 0.000 1.136 14 W HN 0.397 nan 8.180 nan 0.000 0.526 15 G N 0.795 109.551 108.800 -0.073 0.000 2.450 15 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 15 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 15 G C 1.608 176.343 174.900 -0.276 0.000 1.130 15 G CA 0.883 45.905 45.100 -0.131 0.000 0.760 15 G HN 0.186 nan 8.290 nan 0.000 0.557 16 K N 0.128 120.302 120.400 -0.375 0.000 2.097 16 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 16 K C 2.563 178.757 176.600 -0.676 0.000 1.050 16 K CA 0.879 56.870 56.287 -0.494 0.000 0.938 16 K CB -0.458 31.542 32.500 -0.834 0.000 0.718 16 K HN 0.284 nan 8.250 nan 0.000 0.442 17 V N 1.929 121.257 119.914 -0.976 0.000 2.427 17 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 17 V C 1.943 177.560 176.094 -0.795 0.000 1.051 17 V CA 1.638 63.142 62.300 -1.326 0.000 1.048 17 V CB -0.455 30.280 31.823 -1.813 0.000 0.666 17 V HN 0.340 nan 8.190 nan 0.000 0.456 18 E N 0.315 120.142 120.200 -0.622 0.000 2.268 18 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 18 E C 2.119 178.612 176.600 -0.179 0.000 0.995 18 E CA 0.960 57.175 56.400 -0.309 0.000 0.836 18 E CB -0.217 29.382 29.700 -0.169 0.000 0.763 18 E HN 0.605 nan 8.360 nan 0.000 0.491 19 A N 1.027 123.741 122.820 -0.177 0.000 2.206 19 A HA -0.081 4.238 4.320 -0.001 0.000 0.211 19 A C 0.648 178.207 177.584 -0.043 0.000 1.158 19 A CA 0.760 52.745 52.037 -0.086 0.000 0.761 19 A CB 0.326 19.287 19.000 -0.066 0.000 0.801 19 A HN 0.096 nan 8.150 nan 0.000 0.473 20 D N -1.620 118.753 120.400 -0.046 0.000 3.250 20 D HA 0.189 4.828 4.640 -0.001 0.000 0.252 20 D C 0.551 176.890 176.300 0.065 0.000 1.342 20 D CA -0.181 53.847 54.000 0.047 0.000 0.807 20 D CB -0.001 40.873 40.800 0.123 0.000 1.449 20 D HN -0.142 nan 8.370 nan 0.000 0.610 21 V N 1.084 120.986 119.914 -0.020 0.000 2.358 21 V HA -0.084 4.036 4.120 -0.001 0.000 0.246 21 V C 2.571 178.681 176.094 0.027 0.000 1.047 21 V CA 2.119 64.400 62.300 -0.031 0.000 1.035 21 V CB -0.516 31.286 31.823 -0.034 0.000 0.658 21 V HN 0.530 nan 8.190 nan 0.000 0.452 22 A N 0.490 123.323 122.820 0.022 0.000 1.930 22 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 22 A C 2.383 179.965 177.584 -0.003 0.000 1.175 22 A CA 1.774 53.819 52.037 0.013 0.000 0.627 22 A CB -1.065 17.941 19.000 0.010 0.000 0.815 22 A HN 0.515 nan 8.150 nan 0.000 0.443 23 G N -1.187 107.611 108.800 -0.005 0.000 2.402 23 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 23 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 23 G C 1.383 176.213 174.900 -0.116 0.000 1.162 23 G CA 1.227 46.286 45.100 -0.067 0.000 0.777 23 G HN 0.664 nan 8.290 nan 0.000 0.539 24 H N 0.259 119.271 119.070 -0.097 0.000 2.353 24 H HA 0.035 4.590 4.556 -0.001 0.000 0.300 24 H C 2.829 178.097 175.328 -0.100 0.000 1.090 24 H CA 1.359 57.339 56.048 -0.112 0.000 1.327 24 H CB -0.404 29.259 29.762 -0.164 0.000 1.383 24 H HN 0.345 nan 8.280 nan 0.000 0.508 25 G N 0.092 108.912 108.800 0.033 0.000 2.446 25 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.217 25 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.217 25 G C 1.589 176.452 174.900 -0.062 0.000 1.168 25 G CA 1.021 46.121 45.100 -0.001 0.000 0.771 25 G HN 0.468 nan 8.290 nan 0.000 0.551 26 Q N -0.068 119.686 119.800 -0.077 0.000 2.046 26 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 26 Q C 2.408 178.321 176.000 -0.145 0.000 0.975 26 Q CA 1.411 57.142 55.803 -0.119 0.000 0.836 26 Q CB -0.225 28.453 28.738 -0.099 0.000 0.896 26 Q HN 0.522 nan 8.270 nan 0.000 0.428 27 E N -0.103 120.016 120.200 -0.134 0.000 2.085 27 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 27 E C 2.168 178.684 176.600 -0.140 0.000 0.994 27 E CA 1.373 57.687 56.400 -0.142 0.000 0.801 27 E CB -0.007 29.596 29.700 -0.161 0.000 0.743 27 E HN 0.262 nan 8.360 nan 0.000 0.453 28 V N 1.644 121.485 119.914 -0.122 0.000 2.295 28 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 28 V C 2.449 178.411 176.094 -0.220 0.000 1.049 28 V CA 1.400 63.632 62.300 -0.114 0.000 1.024 28 V CB -0.408 31.382 31.823 -0.055 0.000 0.648 28 V HN 0.238 nan 8.190 nan 0.000 0.447 29 L N -0.868 120.169 121.223 -0.310 0.000 2.093 29 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 29 L C 2.326 178.787 176.870 -0.682 0.000 1.085 29 L CA 1.505 55.960 54.840 -0.643 0.000 0.755 29 L CB -0.420 41.263 42.059 -0.628 0.000 0.904 29 L HN 0.283 nan 8.230 nan 0.000 0.435 30 I N -0.886 119.483 120.570 -0.334 0.000 2.286 30 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 30 I C 2.774 178.809 176.117 -0.136 0.000 1.115 30 I CA 0.838 62.036 61.300 -0.169 0.000 1.392 30 I CB -0.308 37.621 38.000 -0.119 0.000 1.065 30 I HN 0.220 nan 8.210 nan 0.000 0.418 31 R N 0.381 120.794 120.500 -0.145 0.000 2.073 31 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 31 R C 2.276 178.536 176.300 -0.068 0.000 1.134 31 R CA 1.315 57.363 56.100 -0.088 0.000 0.952 31 R CB -0.994 29.267 30.300 -0.066 0.000 0.850 31 R HN 0.283 nan 8.270 nan 0.000 0.433 32 L N 0.350 121.490 121.223 -0.138 0.000 2.012 32 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 32 L C 2.008 178.902 176.870 0.040 0.000 1.073 32 L CA 1.772 56.566 54.840 -0.078 0.000 0.748 32 L CB -0.574 41.344 42.059 -0.234 0.000 0.891 32 L HN -0.041 nan 8.230 nan 0.000 0.431 33 F N -0.005 119.927 119.950 -0.029 0.000 2.186 33 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 33 F C 2.531 178.290 175.800 -0.068 0.000 1.090 33 F CA 1.288 59.258 58.000 -0.050 0.000 1.307 33 F CB -1.026 37.915 39.000 -0.099 0.000 1.019 33 F HN 0.094 nan 8.300 nan 0.000 0.489 34 K N 0.012 120.469 120.400 0.095 0.000 2.062 34 K HA -0.003 4.316 4.320 -0.001 0.000 0.205 34 K C 2.358 178.917 176.600 -0.069 0.000 1.051 34 K CA 1.289 57.577 56.287 0.002 0.000 0.941 34 K CB -0.783 31.700 32.500 -0.028 0.000 0.719 34 K HN 0.228 nan 8.250 nan 0.000 0.440 35 G N -1.362 107.382 108.800 -0.093 0.000 2.453 35 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.215 35 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.215 35 G C 0.103 174.590 174.900 -0.689 0.000 1.147 35 G CA 0.339 45.258 45.100 -0.302 0.000 0.802 35 G HN 0.359 nan 8.290 nan 0.000 0.535 36 H N -0.192 118.763 119.070 -0.190 0.000 2.596 36 H HA 0.154 4.710 4.556 -0.001 0.000 0.240 36 H C -1.991 173.288 175.328 -0.082 0.000 1.406 36 H CA -1.129 54.753 56.048 -0.276 0.000 1.504 36 H CB 2.023 31.394 29.762 -0.652 0.000 1.688 36 H HN 0.146 nan 8.280 nan 0.000 0.546 37 P HA -0.203 nan 4.420 nan 0.000 0.219 37 P C 1.572 178.911 177.300 0.065 0.000 1.146 37 P CA 1.156 64.288 63.100 0.053 0.000 0.808 37 P CB 0.393 32.095 31.700 0.004 0.000 0.779 38 E N 0.574 120.819 120.200 0.075 0.000 2.265 38 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 38 E C 1.474 178.145 176.600 0.119 0.000 0.996 38 E CA 1.894 58.362 56.400 0.115 0.000 0.832 38 E CB -1.672 28.134 29.700 0.177 0.000 0.756 38 E HN 0.334 nan 8.360 nan 0.000 0.491 39 T N -0.457 114.134 114.554 0.061 0.000 2.915 39 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 39 T C 1.927 176.845 174.700 0.365 0.000 1.071 39 T CA 0.877 63.029 62.100 0.087 0.000 1.132 39 T CB -0.351 68.555 68.868 0.065 0.000 0.878 39 T HN 0.103 nan 8.240 nan 0.000 0.479 40 L N 1.695 123.028 121.223 0.184 0.000 2.079 40 L HA -0.017 4.323 4.340 -0.001 0.000 0.210 40 L C 2.414 179.341 176.870 0.096 0.000 1.081 40 L CA 1.729 56.488 54.840 -0.135 0.000 0.752 40 L CB -0.913 40.940 42.059 -0.344 0.000 0.896 40 L HN 0.220 nan 8.230 nan 0.000 0.433 41 E N -0.371 119.901 120.200 0.120 0.000 2.333 41 E HA -0.187 4.162 4.350 -0.001 0.000 0.198 41 E C 1.817 178.495 176.600 0.130 0.000 1.007 41 E CA 0.544 57.016 56.400 0.121 0.000 0.845 41 E CB -0.070 29.707 29.700 0.129 0.000 0.766 41 E HN 0.460 nan 8.360 nan 0.000 0.507 42 K N -0.128 120.368 120.400 0.159 0.000 2.365 42 K HA 0.039 4.359 4.320 -0.001 0.000 0.197 42 K C 0.313 176.819 176.600 -0.157 0.000 1.042 42 K CA 0.209 56.498 56.287 0.002 0.000 0.987 42 K CB -0.005 32.450 32.500 -0.075 0.000 0.779 42 K HN 0.050 nan 8.250 nan 0.000 0.484 43 F N 1.634 121.627 119.950 0.071 0.000 2.293 43 F HA 0.168 4.695 4.527 -0.000 0.000 0.370 43 F C 1.087 176.833 175.800 -0.089 0.000 1.090 43 F CA -0.758 57.230 58.000 -0.019 0.000 1.133 43 F CB 1.057 40.136 39.000 0.132 0.000 1.360 43 F HN -0.165 nan 8.300 nan 0.000 0.489 44 D N 1.546 121.957 120.400 0.019 0.000 2.144 44 D HA -0.177 4.462 4.640 -0.001 0.000 0.199 44 D C 2.082 178.365 176.300 -0.029 0.000 0.984 44 D CA 1.275 55.275 54.000 0.000 0.000 0.834 44 D CB 0.103 40.894 40.800 -0.016 0.000 0.955 44 D HN 0.459 nan 8.370 nan 0.000 0.465 45 K N -0.655 119.640 120.400 -0.174 0.000 2.360 45 K HA -0.110 4.209 4.320 -0.001 0.000 0.201 45 K C 0.379 176.862 176.600 -0.195 0.000 1.046 45 K CA 0.793 56.895 56.287 -0.309 0.000 0.945 45 K CB 0.090 32.221 32.500 -0.614 0.000 0.750 45 K HN 0.083 nan 8.250 nan 0.000 0.464 46 F N -0.582 119.461 119.950 0.156 0.000 2.781 46 F HA 0.253 4.779 4.527 -0.001 0.000 0.322 46 F C 0.832 176.600 175.800 -0.053 0.000 1.108 46 F CA -0.647 57.362 58.000 0.014 0.000 1.179 46 F CB 0.430 39.336 39.000 -0.156 0.000 1.072 46 F HN -0.216 nan 8.300 nan 0.000 0.545 47 K N 0.505 121.010 120.400 0.175 0.000 2.280 47 K HA -0.163 4.157 4.320 -0.001 0.000 0.202 47 K C 1.842 178.494 176.600 0.086 0.000 1.047 47 K CA 1.423 57.766 56.287 0.093 0.000 0.942 47 K CB -0.454 32.099 32.500 0.087 0.000 0.739 47 K HN 0.495 nan 8.250 nan 0.000 0.457 48 H N 0.674 119.766 119.070 0.036 0.000 2.547 48 H HA 0.060 4.615 4.556 -0.001 0.000 0.272 48 H C 0.340 175.680 175.328 0.021 0.000 0.989 48 H CA -0.007 56.058 56.048 0.028 0.000 1.214 48 H CB -0.405 29.378 29.762 0.035 0.000 1.389 48 H HN 0.001 nan 8.280 nan 0.000 0.577 49 L N 2.515 123.501 121.223 -0.394 0.000 2.313 49 L HA 0.173 4.512 4.340 -0.001 0.000 0.282 49 L C 0.810 177.578 176.870 -0.170 0.000 1.092 49 L CA -0.461 54.174 54.840 -0.343 0.000 0.831 49 L CB 1.098 42.941 42.059 -0.360 0.000 1.159 49 L HN -0.002 nan 8.230 nan 0.000 0.442 50 K N 1.110 121.442 120.400 -0.114 0.000 2.353 50 K HA 0.217 4.537 4.320 -0.001 0.000 0.195 50 K C 0.307 176.868 176.600 -0.064 0.000 1.031 50 K CA 0.145 56.391 56.287 -0.068 0.000 1.079 50 K CB 0.610 33.089 32.500 -0.035 0.000 0.857 50 K HN 0.685 nan 8.250 nan 0.000 0.535 51 S N -0.576 115.080 115.700 -0.074 0.000 2.656 51 S HA 0.228 4.698 4.470 -0.001 0.000 0.273 51 S C 0.759 175.320 174.600 -0.066 0.000 1.168 51 S CA -0.808 57.357 58.200 -0.058 0.000 0.817 51 S CB 2.123 65.297 63.200 -0.044 0.000 1.146 51 S HN 0.053 nan 8.310 nan 0.000 0.475 52 E N 0.472 120.640 120.200 -0.053 0.000 2.106 52 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 52 E C 0.734 177.299 176.600 -0.059 0.000 0.984 52 E CA 1.690 58.057 56.400 -0.054 0.000 0.806 52 E CB -0.311 29.361 29.700 -0.047 0.000 0.750 52 E HN 0.647 nan 8.360 nan 0.000 0.458 53 D N 0.396 120.766 120.400 -0.051 0.000 2.144 53 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 53 D C 1.594 177.864 176.300 -0.050 0.000 0.978 53 D CA 1.102 55.074 54.000 -0.046 0.000 0.833 53 D CB 0.039 40.817 40.800 -0.035 0.000 0.961 53 D HN 0.316 nan 8.370 nan 0.000 0.470 54 E N -0.409 119.756 120.200 -0.059 0.000 2.106 54 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 54 E C 2.053 178.593 176.600 -0.101 0.000 0.984 54 E CA 0.632 56.990 56.400 -0.071 0.000 0.806 54 E CB -0.037 29.608 29.700 -0.090 0.000 0.750 54 E HN 0.348 nan 8.360 nan 0.000 0.458 55 M N 0.612 120.144 119.600 -0.114 0.000 2.132 55 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 55 M C 2.098 178.325 176.300 -0.121 0.000 1.065 55 M CA 1.302 56.516 55.300 -0.144 0.000 1.122 55 M CB -0.073 32.460 32.600 -0.111 0.000 1.365 55 M HN -0.087 nan 8.290 nan 0.000 0.411 56 K N 0.189 120.536 120.400 -0.089 0.000 2.211 56 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 56 K C 1.919 178.484 176.600 -0.059 0.000 1.050 56 K CA 1.353 57.594 56.287 -0.075 0.000 0.945 56 K CB -0.134 32.328 32.500 -0.063 0.000 0.732 56 K HN 0.300 nan 8.250 nan 0.000 0.451 57 A N 1.038 123.829 122.820 -0.049 0.000 2.030 57 A HA -0.002 4.317 4.320 -0.001 0.000 0.215 57 A C 1.258 178.834 177.584 -0.013 0.000 1.164 57 A CA 0.109 52.132 52.037 -0.025 0.000 0.697 57 A CB 0.068 19.060 19.000 -0.014 0.000 0.827 57 A HN 0.153 nan 8.150 nan 0.000 0.457 58 S N 0.180 115.865 115.700 -0.025 0.000 2.515 58 S HA 0.039 4.508 4.470 -0.001 0.000 0.285 58 S C 0.974 175.586 174.600 0.021 0.000 1.265 58 S CA 0.058 58.263 58.200 0.008 0.000 1.079 58 S CB 0.490 63.665 63.200 -0.042 0.000 0.877 58 S HN 0.555 nan 8.310 nan 0.000 0.493 59 E N 3.088 123.327 120.200 0.066 0.000 2.076 59 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 59 E C 0.813 177.481 176.600 0.112 0.000 0.979 59 E CA 0.999 57.440 56.400 0.068 0.000 0.807 59 E CB 0.028 29.770 29.700 0.069 0.000 0.761 59 E HN 0.733 nan 8.360 nan 0.000 0.454 60 D N 0.796 121.308 120.400 0.187 0.000 2.117 60 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 60 D C 2.016 178.549 176.300 0.388 0.000 0.987 60 D CA 0.587 54.764 54.000 0.296 0.000 0.829 60 D CB -0.222 40.810 40.800 0.387 0.000 0.961 60 D HN 0.182 nan 8.370 nan 0.000 0.460 61 L N 0.609 121.958 121.223 0.209 0.000 2.046 61 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 61 L C 2.240 179.092 176.870 -0.030 0.000 1.077 61 L CA 1.509 56.242 54.840 -0.179 0.000 0.747 61 L CB -0.074 41.642 42.059 -0.573 0.000 0.896 61 L HN -0.080 nan 8.230 nan 0.000 0.432 62 K N -0.177 120.221 120.400 -0.004 0.000 2.057 62 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 62 K C 2.078 178.702 176.600 0.041 0.000 1.049 62 K CA 1.655 57.941 56.287 -0.000 0.000 0.931 62 K CB 0.026 32.526 32.500 0.001 0.000 0.714 62 K HN 0.268 nan 8.250 nan 0.000 0.440 63 K N -0.043 120.406 120.400 0.082 0.000 2.002 63 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 63 K C 2.011 178.685 176.600 0.122 0.000 1.048 63 K CA 1.601 57.947 56.287 0.098 0.000 0.930 63 K CB -0.193 32.372 32.500 0.109 0.000 0.714 63 K HN -0.045 nan 8.250 nan 0.000 0.438 64 V N 1.176 121.199 119.914 0.181 0.000 2.392 64 V HA -0.213 3.907 4.120 -0.001 0.000 0.249 64 V C 2.368 178.545 176.094 0.138 0.000 1.059 64 V CA 2.203 64.628 62.300 0.209 0.000 1.051 64 V CB -1.072 30.965 31.823 0.356 0.000 0.658 64 V HN 0.551 nan 8.190 nan 0.000 0.455 65 G N -0.077 108.764 108.800 0.069 0.000 2.421 65 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.216 65 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.216 65 G C 1.424 176.356 174.900 0.053 0.000 1.171 65 G CA 1.257 46.370 45.100 0.022 0.000 0.775 65 G HN 0.568 nan 8.290 nan 0.000 0.543 66 N N -0.027 118.706 118.700 0.056 0.000 2.043 66 N HA -0.119 4.620 4.740 -0.001 0.000 0.193 66 N C 2.301 177.859 175.510 0.079 0.000 1.037 66 N CA 2.202 55.288 53.050 0.059 0.000 0.851 66 N CB -0.451 38.067 38.487 0.052 0.000 1.027 66 N HN 0.217 nan 8.380 nan 0.000 0.422 67 T N -0.731 113.879 114.554 0.092 0.000 2.635 67 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 67 T C 1.749 176.515 174.700 0.111 0.000 1.040 67 T CA 2.017 64.178 62.100 0.103 0.000 1.156 67 T CB -0.892 68.049 68.868 0.121 0.000 0.863 67 T HN 0.373 nan 8.240 nan 0.000 0.430 68 T N 2.463 117.090 114.554 0.123 0.000 2.684 68 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 68 T C 1.951 176.708 174.700 0.094 0.000 1.036 68 T CA 1.088 63.260 62.100 0.120 0.000 1.148 68 T CB -0.454 68.492 68.868 0.129 0.000 0.863 68 T HN 0.280 nan 8.240 nan 0.000 0.436 69 L N 0.393 121.685 121.223 0.114 0.000 2.240 69 L HA -0.012 4.327 4.340 -0.001 0.000 0.211 69 L C 2.861 179.862 176.870 0.218 0.000 1.106 69 L CA 0.853 55.805 54.840 0.186 0.000 0.793 69 L CB -0.951 41.224 42.059 0.194 0.000 0.927 69 L HN 0.267 nan 8.230 nan 0.000 0.446 70 T N 0.329 114.968 114.554 0.142 0.000 2.708 70 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 70 T C 2.094 176.845 174.700 0.085 0.000 1.037 70 T CA 1.446 63.621 62.100 0.126 0.000 1.146 70 T CB -0.125 68.797 68.868 0.091 0.000 0.865 70 T HN 0.433 nan 8.240 nan 0.000 0.435 71 A N 1.338 124.193 122.820 0.058 0.000 1.865 71 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 71 A C 2.248 179.794 177.584 -0.062 0.000 1.191 71 A CA 1.471 53.519 52.037 0.018 0.000 0.623 71 A CB -0.983 18.040 19.000 0.039 0.000 0.826 71 A HN 0.400 nan 8.150 nan 0.000 0.444 72 L N 0.169 121.323 121.223 -0.116 0.000 2.012 72 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 72 L C 2.455 179.090 176.870 -0.391 0.000 1.073 72 L CA 2.466 57.118 54.840 -0.312 0.000 0.748 72 L CB -1.089 40.778 42.059 -0.320 0.000 0.891 72 L HN 0.334 nan 8.230 nan 0.000 0.431 73 G N -1.451 107.205 108.800 -0.240 0.000 2.432 73 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 73 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 73 G C 1.507 176.281 174.900 -0.210 0.000 1.135 73 G CA 0.606 45.501 45.100 -0.342 0.000 0.767 73 G HN 0.611 nan 8.290 nan 0.000 0.550 74 G N 0.996 109.741 108.800 -0.092 0.000 2.421 74 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 74 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 74 G C 1.756 176.599 174.900 -0.094 0.000 1.171 74 G CA 0.762 45.828 45.100 -0.057 0.000 0.775 74 G HN 0.434 nan 8.290 nan 0.000 0.543 75 I N 0.328 120.819 120.570 -0.131 0.000 2.315 75 I HA -0.056 4.113 4.170 -0.001 0.000 0.248 75 I C 2.637 178.680 176.117 -0.124 0.000 1.117 75 I CA 0.449 61.687 61.300 -0.103 0.000 1.404 75 I CB -0.079 37.832 38.000 -0.148 0.000 1.071 75 I HN 0.119 nan 8.210 nan 0.000 0.419 76 L N 0.326 121.401 121.223 -0.247 0.000 2.083 76 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 76 L C 2.344 179.074 176.870 -0.233 0.000 1.083 76 L CA 1.452 56.155 54.840 -0.228 0.000 0.752 76 L CB -0.484 41.282 42.059 -0.488 0.000 0.899 76 L HN 0.165 nan 8.230 nan 0.000 0.433 77 K N -0.320 119.951 120.400 -0.214 0.000 2.362 77 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 77 K C 1.770 178.248 176.600 -0.203 0.000 1.046 77 K CA 0.592 56.779 56.287 -0.167 0.000 0.952 77 K CB 0.142 32.588 32.500 -0.090 0.000 0.753 77 K HN 0.063 nan 8.250 nan 0.000 0.466 78 K N 0.867 121.152 120.400 -0.193 0.000 2.486 78 K HA -0.002 4.318 4.320 -0.001 0.000 0.194 78 K C -0.041 176.329 176.600 -0.384 0.000 1.033 78 K CA 0.406 56.589 56.287 -0.173 0.000 1.004 78 K CB 0.079 32.547 32.500 -0.053 0.000 0.798 78 K HN 0.059 nan 8.250 nan 0.000 0.495 79 K N -0.033 119.907 120.400 -0.766 0.000 3.278 79 K HA -0.259 4.061 4.320 -0.001 0.000 0.270 79 K C 0.684 176.584 176.600 -1.167 0.000 0.955 79 K CA 0.299 55.554 56.287 -1.719 0.000 0.723 79 K CB -1.801 29.797 32.500 -1.502 0.000 1.382 79 K HN 0.518 nan 8.250 nan 0.000 0.461 80 G N -0.595 107.859 108.800 -0.577 0.000 2.258 80 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.233 80 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.233 80 G C -0.047 174.342 174.900 -0.851 0.000 1.006 80 G CA 0.331 45.129 45.100 -0.504 0.000 0.620 80 G HN 0.628 nan 8.290 nan 0.000 0.511 81 H N 1.312 120.151 119.070 -0.385 0.000 2.640 81 H HA 0.417 4.973 4.556 -0.001 0.000 0.220 81 H C 1.282 176.512 175.328 -0.163 0.000 1.852 81 H CA 0.309 56.194 56.048 -0.273 0.000 1.275 81 H CB -0.392 29.262 29.762 -0.181 0.000 1.675 81 H HN 0.760 nan 8.280 nan 0.000 0.523 82 H N -0.713 118.375 119.070 0.030 0.000 2.512 82 H HA 0.134 4.690 4.556 -0.001 0.000 0.276 82 H C 0.317 175.666 175.328 0.035 0.000 1.126 82 H CA -0.201 55.861 56.048 0.023 0.000 1.060 82 H CB 0.408 30.180 29.762 0.016 0.000 1.646 82 H HN 0.367 nan 8.280 nan 0.000 0.571 83 E N 2.024 122.335 120.200 0.186 0.000 2.085 83 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 83 E C 2.405 179.070 176.600 0.109 0.000 0.994 83 E CA 1.544 58.034 56.400 0.149 0.000 0.801 83 E CB -0.092 29.656 29.700 0.080 0.000 0.743 83 E HN 0.572 nan 8.360 nan 0.000 0.453 84 A N 1.112 123.985 122.820 0.087 0.000 1.877 84 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 84 A C 1.994 179.618 177.584 0.065 0.000 1.186 84 A CA 1.711 53.785 52.037 0.063 0.000 0.620 84 A CB -0.479 18.549 19.000 0.046 0.000 0.822 84 A HN 0.147 nan 8.150 nan 0.000 0.443 85 E N -0.385 119.861 120.200 0.077 0.000 2.150 85 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 85 E C 1.850 178.491 176.600 0.068 0.000 0.985 85 E CA 0.772 57.212 56.400 0.066 0.000 0.814 85 E CB -0.277 29.460 29.700 0.061 0.000 0.752 85 E HN 0.588 nan 8.360 nan 0.000 0.466 86 L N 0.225 121.495 121.223 0.079 0.000 2.240 86 L HA -0.103 4.236 4.340 -0.001 0.000 0.211 86 L C 1.822 178.724 176.870 0.054 0.000 1.106 86 L CA 1.077 55.950 54.840 0.054 0.000 0.793 86 L CB -0.158 41.922 42.059 0.034 0.000 0.927 86 L HN 0.156 nan 8.230 nan 0.000 0.446 87 T N 0.668 115.260 114.554 0.063 0.000 2.674 87 T HA -0.094 4.256 4.350 -0.001 0.000 0.265 87 T C -0.698 174.038 174.700 0.060 0.000 1.039 87 T CA 1.652 63.787 62.100 0.058 0.000 1.150 87 T CB -1.213 67.685 68.868 0.050 0.000 0.864 87 T HN 0.338 nan 8.240 nan 0.000 0.427 88 P HA 0.030 nan 4.420 nan 0.000 0.217 88 P C 1.694 179.055 177.300 0.102 0.000 1.150 88 P CA 0.644 63.783 63.100 0.066 0.000 0.832 88 P CB -0.178 31.559 31.700 0.063 0.000 0.787 89 L N -0.244 121.045 121.223 0.109 0.000 2.017 89 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 89 L C 2.490 179.460 176.870 0.168 0.000 1.073 89 L CA 1.997 56.919 54.840 0.137 0.000 0.745 89 L CB -1.246 40.858 42.059 0.075 0.000 0.894 89 L HN -0.104 nan 8.230 nan 0.000 0.432 90 A N -1.312 121.589 122.820 0.135 0.000 1.898 90 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 90 A C 2.177 179.851 177.584 0.150 0.000 1.181 90 A CA 1.721 53.906 52.037 0.246 0.000 0.620 90 A CB -0.536 18.594 19.000 0.217 0.000 0.819 90 A HN 0.589 nan 8.150 nan 0.000 0.442 91 Q N 0.066 119.906 119.800 0.067 0.000 2.002 91 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 91 Q C 2.584 178.536 176.000 -0.080 0.000 0.988 91 Q CA 2.412 58.198 55.803 -0.027 0.000 0.843 91 Q CB -0.297 28.431 28.738 -0.018 0.000 0.908 91 Q HN 0.849 nan 8.270 nan 0.000 0.420 92 S N -0.310 115.389 115.700 -0.001 0.000 2.382 92 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 92 S C 1.609 176.079 174.600 -0.217 0.000 1.027 92 S CA 1.488 59.609 58.200 -0.131 0.000 0.991 92 S CB -0.455 62.746 63.200 0.002 0.000 0.823 92 S HN 0.406 nan 8.310 nan 0.000 0.469 93 H N 1.841 120.897 119.070 -0.024 0.000 2.395 93 H HA 0.403 4.959 4.556 -0.001 0.000 0.299 93 H C 2.456 177.586 175.328 -0.330 0.000 1.070 93 H CA 1.082 57.153 56.048 0.039 0.000 1.356 93 H CB -0.692 29.209 29.762 0.232 0.000 1.401 93 H HN 0.574 nan 8.280 nan 0.000 0.524 94 A N 0.139 122.629 122.820 -0.550 0.000 1.821 94 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 94 A C 2.547 179.458 177.584 -1.123 0.000 1.214 94 A CA 2.492 53.643 52.037 -1.477 0.000 0.608 94 A CB -1.268 16.918 19.000 -1.356 0.000 0.862 94 A HN 0.543 nan 8.150 nan 0.000 0.448 95 T N -3.469 110.698 114.554 -0.645 0.000 2.904 95 T HA -0.024 4.326 4.350 -0.001 0.000 0.267 95 T C 1.828 176.321 174.700 -0.345 0.000 1.059 95 T CA 1.704 63.558 62.100 -0.410 0.000 1.137 95 T CB -0.012 68.698 68.868 -0.265 0.000 0.879 95 T HN 0.328 nan 8.240 nan 0.000 0.467 96 K N -0.508 119.642 120.400 -0.416 0.000 2.273 96 K HA 0.098 4.418 4.320 -0.001 0.000 0.206 96 K C 2.201 178.538 176.600 -0.438 0.000 1.072 96 K CA 0.494 56.520 56.287 -0.435 0.000 0.953 96 K CB 0.049 32.206 32.500 -0.573 0.000 1.043 96 K HN 0.458 nan 8.250 nan 0.000 0.477 97 H N 1.840 120.751 119.070 -0.266 0.000 2.525 97 H HA 0.104 4.660 4.556 -0.001 0.000 0.275 97 H C -0.125 175.081 175.328 -0.204 0.000 0.984 97 H CA 0.455 56.345 56.048 -0.263 0.000 1.264 97 H CB 0.302 29.827 29.762 -0.395 0.000 1.432 97 H HN 0.077 nan 8.280 nan 0.000 0.549 98 K N 0.749 121.026 120.400 -0.205 0.000 3.619 98 K HA -0.143 4.176 4.320 -0.001 0.000 0.275 98 K C -0.634 175.973 176.600 0.012 0.000 0.993 98 K CA 0.286 56.444 56.287 -0.215 0.000 0.787 98 K CB -2.058 30.412 32.500 -0.050 0.000 1.431 98 K HN 0.231 nan 8.250 nan 0.000 0.451 99 I N 2.472 123.068 120.570 0.044 0.000 2.304 99 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 99 I C -1.472 174.850 176.117 0.342 0.000 1.018 99 I CA -2.794 58.639 61.300 0.223 0.000 1.260 99 I CB 0.562 38.775 38.000 0.354 0.000 1.390 99 I HN 0.051 nan 8.210 nan 0.000 0.475 100 P HA -0.005 nan 4.420 nan 0.000 0.269 100 P C 1.124 178.474 177.300 0.083 0.000 1.215 100 P CA -0.055 63.096 63.100 0.085 0.000 0.780 100 P CB 1.387 32.858 31.700 -0.382 0.000 0.898 101 V N 2.523 122.487 119.914 0.083 0.000 2.626 101 V HA -0.254 3.866 4.120 -0.001 0.000 0.252 101 V C 2.021 178.028 176.094 -0.146 0.000 1.067 101 V CA 2.186 64.442 62.300 -0.075 0.000 1.081 101 V CB -1.261 30.454 31.823 -0.179 0.000 0.686 101 V HN 0.648 nan 8.190 nan 0.000 0.468 102 K N -1.501 118.768 120.400 -0.218 0.000 2.283 102 K HA -0.154 4.166 4.320 -0.001 0.000 0.202 102 K C 2.003 178.258 176.600 -0.575 0.000 1.048 102 K CA 1.746 57.799 56.287 -0.391 0.000 0.948 102 K CB -0.628 31.621 32.500 -0.418 0.000 0.742 102 K HN 0.473 nan 8.250 nan 0.000 0.458 103 Y N 1.761 121.799 120.300 -0.436 0.000 2.293 103 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 103 Y C 2.001 177.844 175.900 -0.095 0.000 1.137 103 Y CA 0.153 58.115 58.100 -0.230 0.000 1.202 103 Y CB -0.496 38.024 38.460 0.100 0.000 0.990 103 Y HN -0.021 nan 8.280 nan 0.000 0.537 104 L N -0.405 120.870 121.223 0.087 0.000 2.141 104 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 104 L C 2.064 178.960 176.870 0.043 0.000 1.094 104 L CA 1.351 56.248 54.840 0.094 0.000 0.763 104 L CB -0.494 41.571 42.059 0.010 0.000 0.908 104 L HN 0.198 nan 8.230 nan 0.000 0.437 105 E N -0.193 119.949 120.200 -0.097 0.000 2.106 105 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 105 E C 2.118 178.750 176.600 0.052 0.000 0.984 105 E CA 0.942 57.310 56.400 -0.053 0.000 0.806 105 E CB -0.137 29.502 29.700 -0.100 0.000 0.750 105 E HN 0.301 nan 8.360 nan 0.000 0.458 106 F N 0.989 120.915 119.950 -0.040 0.000 2.126 106 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 106 F C 2.258 178.013 175.800 -0.075 0.000 1.096 106 F CA 0.568 58.440 58.000 -0.212 0.000 1.255 106 F CB -0.722 38.001 39.000 -0.461 0.000 0.997 106 F HN 0.023 nan 8.300 nan 0.000 0.479 107 I N -0.922 119.765 120.570 0.195 0.000 2.439 107 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 107 I C 2.242 178.428 176.117 0.115 0.000 1.139 107 I CA 0.855 62.236 61.300 0.134 0.000 1.438 107 I CB -0.202 37.886 38.000 0.147 0.000 1.085 107 I HN 0.001 nan 8.210 nan 0.000 0.427 108 S N 0.421 116.199 115.700 0.130 0.000 2.356 108 S HA -0.276 4.193 4.470 -0.001 0.000 0.223 108 S C 1.837 176.507 174.600 0.118 0.000 1.032 108 S CA 1.848 60.118 58.200 0.117 0.000 1.005 108 S CB -0.328 62.947 63.200 0.124 0.000 0.867 108 S HN 0.598 nan 8.310 nan 0.000 0.449 109 E N 1.516 121.795 120.200 0.133 0.000 2.072 109 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 109 E C 2.102 178.770 176.600 0.113 0.000 0.985 109 E CA 0.980 57.460 56.400 0.135 0.000 0.801 109 E CB -0.312 29.488 29.700 0.167 0.000 0.750 109 E HN 0.448 nan 8.360 nan 0.000 0.452 110 A N 1.203 124.082 122.820 0.098 0.000 1.940 110 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 110 A C 2.170 179.778 177.584 0.040 0.000 1.176 110 A CA 1.388 53.456 52.037 0.053 0.000 0.631 110 A CB -0.607 18.409 19.000 0.025 0.000 0.814 110 A HN 0.365 nan 8.150 nan 0.000 0.446 111 I N -0.557 120.050 120.570 0.061 0.000 2.142 111 I HA -0.263 3.907 4.170 -0.001 0.000 0.240 111 I C 2.310 178.456 176.117 0.048 0.000 1.078 111 I CA 1.448 62.787 61.300 0.066 0.000 1.343 111 I CB -0.316 37.748 38.000 0.106 0.000 1.046 111 I HN 0.287 nan 8.210 nan 0.000 0.405 112 I N 0.255 120.881 120.570 0.093 0.000 2.208 112 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 112 I C 2.607 178.779 176.117 0.093 0.000 1.097 112 I CA 1.535 62.917 61.300 0.136 0.000 1.363 112 I CB -0.391 37.746 38.000 0.230 0.000 1.051 112 I HN 0.286 nan 8.210 nan 0.000 0.413 113 Q N -0.133 119.713 119.800 0.077 0.000 2.135 113 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 113 Q C 2.384 178.380 176.000 -0.007 0.000 0.981 113 Q CA 1.641 57.473 55.803 0.049 0.000 0.856 113 Q CB -0.178 28.582 28.738 0.037 0.000 0.902 113 Q HN 0.404 nan 8.270 nan 0.000 0.425 114 V N 0.886 120.779 119.914 -0.034 0.000 2.307 114 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 114 V C 2.154 178.183 176.094 -0.107 0.000 1.045 114 V CA 1.443 63.699 62.300 -0.075 0.000 1.024 114 V CB -0.504 31.284 31.823 -0.058 0.000 0.651 114 V HN 0.337 nan 8.190 nan 0.000 0.449 115 L N -0.219 120.904 121.223 -0.167 0.000 2.046 115 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 115 L C 2.676 179.363 176.870 -0.305 0.000 1.077 115 L CA 1.804 56.443 54.840 -0.336 0.000 0.747 115 L CB -0.686 40.822 42.059 -0.917 0.000 0.896 115 L HN 0.364 nan 8.230 nan 0.000 0.432 116 Q N 0.302 120.005 119.800 -0.161 0.000 2.096 116 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 116 Q C 2.219 178.249 176.000 0.051 0.000 0.982 116 Q CA 2.479 58.383 55.803 0.168 0.000 0.850 116 Q CB -0.209 28.667 28.738 0.230 0.000 0.901 116 Q HN 0.404 nan 8.270 nan 0.000 0.422 117 S N 0.094 115.774 115.700 -0.034 0.000 2.357 117 S HA -0.049 4.421 4.470 -0.001 0.000 0.221 117 S C 1.708 176.208 174.600 -0.166 0.000 1.031 117 S CA 1.366 59.520 58.200 -0.077 0.000 0.982 117 S CB -0.140 62.998 63.200 -0.103 0.000 0.853 117 S HN 0.415 nan 8.310 nan 0.000 0.458 118 K N 0.215 120.439 120.400 -0.294 0.000 2.186 118 K HA 0.070 4.390 4.320 -0.001 0.000 0.202 118 K C 0.123 176.326 176.600 -0.662 0.000 1.052 118 K CA 0.749 56.708 56.287 -0.547 0.000 0.965 118 K CB 0.055 32.075 32.500 -0.800 0.000 0.746 118 K HN 0.401 nan 8.250 nan 0.000 0.457 119 H N 0.265 119.320 119.070 -0.026 0.000 2.471 119 H HA 0.170 4.726 4.556 -0.001 0.000 0.234 119 H C -2.107 173.277 175.328 0.092 0.000 1.388 119 H CA -1.859 54.199 56.048 0.017 0.000 1.198 119 H CB 0.773 30.527 29.762 -0.013 0.000 1.714 119 H HN 0.040 nan 8.280 nan 0.000 0.536 120 P HA -0.112 nan 4.420 nan 0.000 0.216 120 P C 1.827 179.215 177.300 0.147 0.000 1.150 120 P CA 1.241 64.431 63.100 0.151 0.000 0.837 120 P CB 0.027 31.775 31.700 0.080 0.000 0.786 121 G N -0.567 108.304 108.800 0.117 0.000 2.534 121 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.217 121 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.217 121 G C 1.106 176.075 174.900 0.114 0.000 1.128 121 G CA 0.473 45.629 45.100 0.093 0.000 0.784 121 G HN 0.213 nan 8.290 nan 0.000 0.542 122 D N -0.953 119.549 120.400 0.169 0.000 2.407 122 D HA 0.092 4.732 4.640 -0.001 0.000 0.208 122 D C -0.295 176.161 176.300 0.260 0.000 1.083 122 D CA -0.273 53.825 54.000 0.164 0.000 0.844 122 D CB 0.490 41.366 40.800 0.128 0.000 0.967 122 D HN 0.226 nan 8.370 nan 0.000 0.506 123 F N 2.016 122.005 119.950 0.065 0.000 2.434 123 F HA 0.423 4.949 4.527 -0.001 0.000 0.316 123 F C 0.867 176.692 175.800 0.042 0.000 1.222 123 F CA -0.908 57.128 58.000 0.060 0.000 1.207 123 F CB 0.275 39.330 39.000 0.091 0.000 1.466 123 F HN -0.265 nan 8.300 nan 0.000 0.545 124 G N 0.737 109.493 108.800 -0.073 0.000 2.611 124 G HA2 0.350 4.309 3.960 -0.001 0.000 0.273 124 G HA3 0.350 4.309 3.960 -0.001 0.000 0.273 124 G C 1.046 175.815 174.900 -0.218 0.000 1.305 124 G CA -0.041 44.994 45.100 -0.109 0.000 1.010 124 G HN 0.587 nan 8.290 nan 0.000 0.509 125 A N -0.621 122.116 122.820 -0.138 0.000 1.908 125 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 125 A C 2.033 179.520 177.584 -0.162 0.000 1.181 125 A CA 2.348 54.299 52.037 -0.143 0.000 0.627 125 A CB -0.506 18.444 19.000 -0.084 0.000 0.818 125 A HN 0.551 nan 8.150 nan 0.000 0.445 126 D N -0.114 120.209 120.400 -0.127 0.000 2.084 126 D HA -0.034 4.606 4.640 -0.001 0.000 0.196 126 D C 2.329 178.545 176.300 -0.139 0.000 0.985 126 D CA 1.629 55.563 54.000 -0.110 0.000 0.826 126 D CB -0.556 40.205 40.800 -0.065 0.000 0.978 126 D HN 0.400 nan 8.370 nan 0.000 0.456 127 A N 0.793 123.517 122.820 -0.161 0.000 1.908 127 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 127 A C 2.147 179.540 177.584 -0.319 0.000 1.181 127 A CA 1.688 53.642 52.037 -0.138 0.000 0.627 127 A CB -0.719 18.263 19.000 -0.031 0.000 0.818 127 A HN 0.227 nan 8.150 nan 0.000 0.445 128 Q N -1.016 118.387 119.800 -0.660 0.000 2.030 128 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 128 Q C 2.221 178.082 176.000 -0.233 0.000 0.986 128 Q CA 1.551 56.958 55.803 -0.660 0.000 0.843 128 Q CB -0.485 27.930 28.738 -0.539 0.000 0.904 128 Q HN 0.695 nan 8.270 nan 0.000 0.420 129 G N -0.025 108.665 108.800 -0.184 0.000 2.422 129 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 129 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 129 G C 1.414 176.250 174.900 -0.106 0.000 1.140 129 G CA 0.748 45.781 45.100 -0.113 0.000 0.775 129 G HN 0.419 nan 8.290 nan 0.000 0.545 130 A N 0.490 123.241 122.820 -0.115 0.000 1.873 130 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 130 A C 2.299 179.816 177.584 -0.111 0.000 1.186 130 A CA 2.117 54.071 52.037 -0.139 0.000 0.616 130 A CB -0.367 18.561 19.000 -0.119 0.000 0.823 130 A HN 0.369 nan 8.150 nan 0.000 0.442 131 M N 0.770 120.370 119.600 -0.001 0.000 2.159 131 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 131 M C 2.045 178.377 176.300 0.054 0.000 1.063 131 M CA 2.308 57.662 55.300 0.089 0.000 1.110 131 M CB -0.488 32.304 32.600 0.319 0.000 1.374 131 M HN 0.359 nan 8.290 nan 0.000 0.411 132 S N -0.039 115.682 115.700 0.036 0.000 2.402 132 S HA -0.090 4.380 4.470 -0.001 0.000 0.229 132 S C 1.839 176.431 174.600 -0.012 0.000 1.021 132 S CA 1.131 59.350 58.200 0.032 0.000 0.974 132 S CB -0.428 62.785 63.200 0.020 0.000 0.800 132 S HN 0.534 nan 8.310 nan 0.000 0.484 133 K N 1.680 122.038 120.400 -0.069 0.000 2.097 133 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 133 K C 2.462 178.997 176.600 -0.110 0.000 1.050 133 K CA 1.062 57.289 56.287 -0.099 0.000 0.938 133 K CB -0.353 32.047 32.500 -0.166 0.000 0.718 133 K HN 0.374 nan 8.250 nan 0.000 0.442 134 A N 1.529 124.250 122.820 -0.164 0.000 1.902 134 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 134 A C 2.086 179.693 177.584 0.037 0.000 1.181 134 A CA 1.191 53.155 52.037 -0.123 0.000 0.623 134 A CB -0.547 18.341 19.000 -0.186 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.443 135 L N -1.068 120.180 121.223 0.042 0.000 2.217 135 L HA -0.114 4.226 4.340 -0.001 0.000 0.211 135 L C 2.540 179.500 176.870 0.149 0.000 1.107 135 L CA 1.447 56.352 54.840 0.108 0.000 0.783 135 L CB -0.432 41.677 42.059 0.083 0.000 0.919 135 L HN 0.568 nan 8.230 nan 0.000 0.442 136 E N 0.770 121.015 120.200 0.075 0.000 2.072 136 E HA -0.250 4.100 4.350 -0.001 0.000 0.191 136 E C 2.215 178.844 176.600 0.050 0.000 0.985 136 E CA 0.893 57.322 56.400 0.049 0.000 0.801 136 E CB 0.027 29.736 29.700 0.014 0.000 0.750 136 E HN 0.281 nan 8.360 nan 0.000 0.452 137 L N 0.710 121.977 121.223 0.073 0.000 2.013 137 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 137 L C 2.132 179.084 176.870 0.137 0.000 1.073 137 L CA 1.938 56.845 54.840 0.112 0.000 0.753 137 L CB -0.839 41.320 42.059 0.168 0.000 0.890 137 L HN 0.293 nan 8.230 nan 0.000 0.432 138 F N 0.498 120.450 119.950 0.004 0.000 2.095 138 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 138 F C 2.488 178.222 175.800 -0.110 0.000 1.104 138 F CA 1.860 59.795 58.000 -0.107 0.000 1.232 138 F CB -0.328 38.587 39.000 -0.142 0.000 0.987 138 F HN 0.028 nan 8.300 nan 0.000 0.475 139 R N 0.416 120.789 120.500 -0.211 0.000 2.092 139 R HA -0.134 4.206 4.340 -0.001 0.000 0.231 139 R C 1.957 178.068 176.300 -0.315 0.000 1.119 139 R CA 1.728 57.605 56.100 -0.372 0.000 0.970 139 R CB -0.950 29.260 30.300 -0.150 0.000 0.864 139 R HN 0.484 nan 8.270 nan 0.000 0.440 140 N N 0.527 119.128 118.700 -0.166 0.000 2.166 140 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 140 N C 1.043 176.466 175.510 -0.144 0.000 1.019 140 N CA 1.160 54.135 53.050 -0.125 0.000 0.856 140 N CB -0.053 38.402 38.487 -0.052 0.000 0.993 140 N HN 0.153 nan 8.380 nan 0.000 0.426 141 D N 0.457 120.772 120.400 -0.141 0.000 2.144 141 D HA -0.066 4.573 4.640 -0.001 0.000 0.200 141 D C 2.004 178.177 176.300 -0.211 0.000 0.978 141 D CA 0.792 54.734 54.000 -0.096 0.000 0.833 141 D CB -0.055 40.785 40.800 0.066 0.000 0.961 141 D HN 0.221 nan 8.370 nan 0.000 0.470 142 M N 0.528 119.870 119.600 -0.430 0.000 2.086 142 M HA -0.070 4.409 4.480 -0.001 0.000 0.261 142 M C 2.334 178.332 176.300 -0.504 0.000 1.067 142 M CA 0.959 55.938 55.300 -0.535 0.000 1.116 142 M CB -0.995 31.106 32.600 -0.831 0.000 1.348 142 M HN -0.018 nan 8.290 nan 0.000 0.407 143 A N 0.202 122.752 122.820 -0.451 0.000 1.940 143 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 143 A C 2.411 179.943 177.584 -0.087 0.000 1.176 143 A CA 2.127 53.989 52.037 -0.292 0.000 0.631 143 A CB -0.831 18.042 19.000 -0.211 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.446 144 A N -0.528 122.249 122.820 -0.071 0.000 1.898 144 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 144 A C 2.083 179.691 177.584 0.039 0.000 1.181 144 A CA 2.043 54.075 52.037 -0.008 0.000 0.620 144 A CB -0.385 18.609 19.000 -0.010 0.000 0.819 144 A HN 0.419 nan 8.150 nan 0.000 0.442 145 K N -1.282 119.140 120.400 0.037 0.000 2.057 145 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 145 K C 1.775 178.516 176.600 0.235 0.000 1.049 145 K CA 1.521 57.872 56.287 0.107 0.000 0.931 145 K CB -0.464 32.094 32.500 0.097 0.000 0.714 145 K HN 0.515 nan 8.250 nan 0.000 0.440 146 Y N 1.545 121.865 120.300 0.033 0.000 2.165 146 Y HA -0.239 4.311 4.550 -0.001 0.000 0.286 146 Y C 2.189 178.148 175.900 0.099 0.000 1.155 146 Y CA 1.261 59.428 58.100 0.111 0.000 1.164 146 Y CB -0.564 38.005 38.460 0.183 0.000 0.978 146 Y HN 0.067 nan 8.280 nan 0.000 0.513 147 K N 1.418 121.957 120.400 0.232 0.000 2.026 147 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 147 K C 1.526 178.175 176.600 0.082 0.000 1.048 147 K CA 2.040 58.395 56.287 0.112 0.000 0.929 147 K CB -0.416 32.124 32.500 0.067 0.000 0.713 147 K HN 0.444 nan 8.250 nan 0.000 0.439 148 E N 0.587 120.834 120.200 0.079 0.000 2.204 148 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 148 E C 2.103 178.733 176.600 0.050 0.000 0.989 148 E CA 0.849 57.282 56.400 0.054 0.000 0.824 148 E CB -0.074 29.656 29.700 0.049 0.000 0.756 148 E HN 0.284 nan 8.360 nan 0.000 0.477 149 L N -0.540 120.723 121.223 0.066 0.000 2.395 149 L HA 0.054 4.394 4.340 -0.001 0.000 0.218 149 L C 1.479 178.373 176.870 0.041 0.000 1.130 149 L CA 0.584 55.447 54.840 0.038 0.000 0.826 149 L CB -0.026 42.042 42.059 0.015 0.000 0.941 149 L HN 0.334 nan 8.230 nan 0.000 0.451 150 G N -0.489 108.348 108.800 0.061 0.000 2.141 150 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.231 150 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.231 150 G C 0.030 174.975 174.900 0.075 0.000 0.984 150 G CA -0.017 45.113 45.100 0.050 0.000 0.660 150 G HN 0.216 nan 8.290 nan 0.000 0.525 151 F N 0.000 119.905 119.950 -0.075 0.000 2.286 151 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 151 F CA 0.000 57.928 58.000 -0.121 0.000 1.383 151 F CB 0.000 38.820 39.000 -0.300 0.000 1.145 151 F HN 0.000 nan 8.300 nan 0.000 0.574