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 2hr3_1_B DATA FIRST_RESID 3 DATA SEQUENCE TNQDLQLAAH LRSQVTTLTR RLRREAQADP VQFSQLVVLG AIDRLGGDVT DATA SEQUENCE PSELAAAERX RSSNLAALLR ELERGGLIVR HXXXXXXXXT RVSLSSEGRR DATA SEQUENCE NLYGNRAKRE EWLVRAXHAC LDESERALLA AAGPLLTRLA QFE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.002 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 N N 2.455 121.157 118.700 0.003 0.000 2.021 4 N HA -0.210 4.530 4.740 -0.000 0.000 0.198 4 N C 2.354 177.867 175.510 0.005 0.000 1.041 4 N CA 3.194 56.247 53.050 0.006 0.000 0.862 4 N CB -0.813 37.676 38.487 0.005 0.000 1.048 4 N HN 0.805 nan 8.380 nan 0.000 0.427 5 Q N 0.679 120.477 119.800 -0.004 0.000 2.096 5 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 5 Q C 1.944 177.937 176.000 -0.011 0.000 0.982 5 Q CA 1.956 57.751 55.803 -0.013 0.000 0.850 5 Q CB -1.032 27.694 28.738 -0.021 0.000 0.901 5 Q HN 0.529 nan 8.270 nan 0.000 0.422 6 D N 0.399 120.794 120.400 -0.008 0.000 2.092 6 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 6 D C 2.028 178.330 176.300 0.004 0.000 0.994 6 D CA 1.407 55.402 54.000 -0.008 0.000 0.828 6 D CB -0.275 40.519 40.800 -0.010 0.000 0.963 6 D HN 0.501 nan 8.370 nan 0.000 0.450 7 L N 0.752 121.982 121.223 0.012 0.000 1.989 7 L HA -0.286 4.054 4.340 -0.000 0.000 0.211 7 L C 2.843 179.745 176.870 0.053 0.000 1.071 7 L CA 1.317 56.173 54.840 0.026 0.000 0.749 7 L CB -0.716 41.357 42.059 0.022 0.000 0.890 7 L HN -0.005 nan 8.230 nan 0.000 0.431 8 Q N -0.246 119.590 119.800 0.059 0.000 2.082 8 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 8 Q C 2.209 178.291 176.000 0.136 0.000 1.002 8 Q CA 2.192 58.062 55.803 0.112 0.000 0.868 8 Q CB -0.836 27.925 28.738 0.038 0.000 0.931 8 Q HN 0.559 nan 8.270 nan 0.000 0.414 9 L N -0.837 120.404 121.223 0.029 0.000 2.027 9 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 9 L C 2.447 179.354 176.870 0.061 0.000 1.074 9 L CA 1.675 56.519 54.840 0.006 0.000 0.745 9 L CB -0.710 41.336 42.059 -0.022 0.000 0.898 9 L HN 0.466 nan 8.230 nan 0.000 0.433 10 A N -0.402 122.447 122.820 0.048 0.000 1.930 10 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 10 A C 2.382 180.003 177.584 0.062 0.000 1.175 10 A CA 1.573 53.635 52.037 0.043 0.000 0.627 10 A CB -0.670 18.343 19.000 0.023 0.000 0.815 10 A HN 0.558 nan 8.150 nan 0.000 0.443 11 A N -0.897 121.972 122.820 0.082 0.000 1.898 11 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 11 A C 1.954 179.563 177.584 0.041 0.000 1.181 11 A CA 1.802 53.870 52.037 0.051 0.000 0.620 11 A CB -0.816 18.207 19.000 0.038 0.000 0.819 11 A HN 0.623 nan 8.150 nan 0.000 0.442 12 H N -1.038 118.034 119.070 0.003 0.000 2.293 12 H HA -0.094 4.461 4.556 -0.000 0.000 0.300 12 H C 1.920 177.252 175.328 0.007 0.000 1.082 12 H CA 1.773 57.824 56.048 0.005 0.000 1.308 12 H CB -0.281 29.483 29.762 0.003 0.000 1.375 12 H HN 0.369 nan 8.280 nan 0.000 0.495 13 L N 0.954 122.265 121.223 0.147 0.000 2.042 13 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 13 L C 2.448 179.351 176.870 0.054 0.000 1.076 13 L CA 1.698 56.585 54.840 0.079 0.000 0.749 13 L CB -0.620 41.468 42.059 0.050 0.000 0.893 13 L HN 0.150 nan 8.230 nan 0.000 0.432 14 R N -1.372 119.155 120.500 0.045 0.000 2.091 14 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 14 R C 2.452 178.766 176.300 0.024 0.000 1.136 14 R CA 1.767 57.885 56.100 0.031 0.000 0.959 14 R CB -0.432 29.882 30.300 0.024 0.000 0.856 14 R HN 0.470 nan 8.270 nan 0.000 0.437 15 S N 0.036 115.745 115.700 0.014 0.000 2.371 15 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 15 S C 1.843 176.453 174.600 0.016 0.000 1.029 15 S CA 1.185 59.385 58.200 -0.000 0.000 0.978 15 S CB -0.025 63.152 63.200 -0.039 0.000 0.833 15 S HN 0.443 nan 8.310 nan 0.000 0.466 16 Q N 0.421 120.241 119.800 0.033 0.000 2.096 16 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 16 Q C 2.338 178.366 176.000 0.047 0.000 0.982 16 Q CA 2.097 57.928 55.803 0.046 0.000 0.850 16 Q CB -0.482 28.293 28.738 0.061 0.000 0.901 16 Q HN 0.702 nan 8.270 nan 0.000 0.422 17 V N -1.596 118.344 119.914 0.044 0.000 2.379 17 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 17 V C 2.188 178.309 176.094 0.045 0.000 1.044 17 V CA 1.931 64.259 62.300 0.046 0.000 1.036 17 V CB -1.378 30.471 31.823 0.043 0.000 0.664 17 V HN 0.483 nan 8.190 nan 0.000 0.453 18 T N -3.092 111.483 114.554 0.036 0.000 3.055 18 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 18 T C 1.704 176.422 174.700 0.029 0.000 1.111 18 T CA 1.456 63.575 62.100 0.032 0.000 1.118 18 T CB -0.617 68.266 68.868 0.025 0.000 0.909 18 T HN 0.532 nan 8.240 nan 0.000 0.501 19 T N 2.050 116.622 114.554 0.029 0.000 2.851 19 T HA 0.152 4.502 4.350 -0.000 0.000 0.262 19 T C 1.678 176.401 174.700 0.038 0.000 1.043 19 T CA 0.900 63.015 62.100 0.026 0.000 1.140 19 T CB -0.333 68.551 68.868 0.026 0.000 0.872 19 T HN 0.258 nan 8.240 nan 0.000 0.446 20 L N 1.251 122.511 121.223 0.061 0.000 2.109 20 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 20 L C 2.344 179.261 176.870 0.079 0.000 1.086 20 L CA 1.695 56.592 54.840 0.094 0.000 0.760 20 L CB -1.129 41.002 42.059 0.120 0.000 0.910 20 L HN 0.131 nan 8.230 nan 0.000 0.437 21 T N -0.502 114.090 114.554 0.063 0.000 2.746 21 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 21 T C 2.007 176.732 174.700 0.040 0.000 1.039 21 T CA 1.481 63.614 62.100 0.056 0.000 1.142 21 T CB -0.219 68.681 68.868 0.053 0.000 0.866 21 T HN 0.321 nan 8.240 nan 0.000 0.444 22 R N 0.556 121.071 120.500 0.026 0.000 2.097 22 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 22 R C 2.688 178.963 176.300 -0.042 0.000 1.135 22 R CA 1.660 57.761 56.100 0.003 0.000 0.934 22 R CB -0.239 30.055 30.300 -0.010 0.000 0.846 22 R HN 0.077 nan 8.270 nan 0.000 0.431 23 R N 1.155 121.619 120.500 -0.060 0.000 2.117 23 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 23 R C 2.065 178.206 176.300 -0.264 0.000 1.143 23 R CA 1.547 57.548 56.100 -0.165 0.000 0.968 23 R CB -0.824 29.401 30.300 -0.124 0.000 0.863 23 R HN 0.270 nan 8.270 nan 0.000 0.444 24 L N -0.254 120.899 121.223 -0.116 0.000 2.046 24 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 24 L C 2.467 179.300 176.870 -0.060 0.000 1.077 24 L CA 1.747 56.537 54.840 -0.083 0.000 0.747 24 L CB -0.322 41.772 42.059 0.057 0.000 0.896 24 L HN 0.195 nan 8.230 nan 0.000 0.432 25 R N -0.438 120.073 120.500 0.018 0.000 2.236 25 R HA -0.063 4.277 4.340 -0.000 0.000 0.208 25 R C 2.639 179.019 176.300 0.133 0.000 1.036 25 R CA 0.837 57.026 56.100 0.148 0.000 1.001 25 R CB -0.344 30.149 30.300 0.320 0.000 0.896 25 R HN 0.352 nan 8.270 nan 0.000 0.464 26 R N 1.546 122.012 120.500 -0.057 0.000 2.075 26 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 26 R C 1.598 177.805 176.300 -0.154 0.000 1.126 26 R CA 1.196 57.213 56.100 -0.137 0.000 0.963 26 R CB -0.716 29.464 30.300 -0.201 0.000 0.858 26 R HN 0.137 nan 8.270 nan 0.000 0.435 27 E N 0.562 120.613 120.200 -0.249 0.000 2.485 27 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 27 E C 1.841 178.390 176.600 -0.085 0.000 1.098 27 E CA 0.654 56.895 56.400 -0.265 0.000 0.878 27 E CB -0.144 29.226 29.700 -0.550 0.000 0.939 27 E HN 0.645 nan 8.360 nan 0.000 0.503 28 A N 0.482 123.290 122.820 -0.020 0.000 1.969 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 28 A C 0.967 178.565 177.584 0.023 0.000 1.169 28 A CA 0.443 52.500 52.037 0.033 0.000 0.635 28 A CB -0.241 18.823 19.000 0.107 0.000 0.810 28 A HN 0.298 nan 8.150 nan 0.000 0.445 29 Q N -1.683 118.115 119.800 -0.003 0.000 2.447 29 Q HA -0.161 4.179 4.340 -0.000 0.000 0.348 29 Q C -0.173 175.839 176.000 0.019 0.000 1.421 29 Q CA 0.236 56.033 55.803 -0.009 0.000 0.978 29 Q CB -1.669 27.060 28.738 -0.016 0.000 1.191 29 Q HN 0.876 nan 8.270 nan 0.000 0.371 30 A N 0.061 122.910 122.820 0.049 0.000 2.365 30 A HA 0.734 5.054 4.320 -0.000 0.000 0.318 30 A C -0.015 177.598 177.584 0.048 0.000 1.091 30 A CA 0.012 52.093 52.037 0.073 0.000 0.763 30 A CB 1.089 20.178 19.000 0.147 0.000 1.248 30 A HN 0.516 nan 8.150 nan 0.000 0.442 31 D N 2.075 122.496 120.400 0.035 0.000 2.360 31 D HA 0.441 5.081 4.640 -0.000 0.000 0.242 31 D C -1.575 174.757 176.300 0.053 0.000 1.184 31 D CA -0.918 53.091 54.000 0.015 0.000 0.930 31 D CB -0.355 40.450 40.800 0.009 0.000 1.161 31 D HN 0.355 nan 8.370 nan 0.000 0.447 32 P HA -0.221 nan 4.420 nan 0.000 0.217 32 P C 1.973 179.341 177.300 0.113 0.000 1.158 32 P CA 1.952 65.085 63.100 0.056 0.000 0.887 32 P CB 0.089 31.794 31.700 0.009 0.000 0.792 33 V N -0.651 119.303 119.914 0.067 0.000 2.295 33 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 33 V C 2.065 178.194 176.094 0.059 0.000 1.049 33 V CA 2.127 64.459 62.300 0.054 0.000 1.024 33 V CB -1.207 30.633 31.823 0.028 0.000 0.648 33 V HN 0.038 nan 8.190 nan 0.000 0.447 34 Q N -0.596 119.243 119.800 0.065 0.000 2.167 34 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 34 Q C 1.860 177.898 176.000 0.063 0.000 0.970 34 Q CA 2.163 57.995 55.803 0.048 0.000 0.855 34 Q CB -0.488 28.276 28.738 0.044 0.000 0.911 34 Q HN 0.782 nan 8.270 nan 0.000 0.438 35 F N 1.212 121.147 119.950 -0.025 0.000 2.051 35 F HA -0.260 4.267 4.527 0.000 0.000 0.296 35 F C 2.274 178.059 175.800 -0.026 0.000 1.122 35 F CA 1.723 59.706 58.000 -0.027 0.000 1.201 35 F CB -0.631 38.352 39.000 -0.029 0.000 0.978 35 F HN 0.120 nan 8.300 nan 0.000 0.472 36 S N -0.032 115.756 115.700 0.145 0.000 2.407 36 S HA -0.345 4.125 4.470 -0.000 0.000 0.235 36 S C 1.803 176.345 174.600 -0.096 0.000 1.036 36 S CA 1.719 59.938 58.200 0.032 0.000 1.013 36 S CB -1.000 62.252 63.200 0.087 0.000 0.820 36 S HN 0.673 nan 8.310 nan 0.000 0.476 37 Q N 0.411 120.158 119.800 -0.090 0.000 2.020 37 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 37 Q C 2.552 178.462 176.000 -0.150 0.000 0.974 37 Q CA 1.291 57.037 55.803 -0.096 0.000 0.829 37 Q CB -0.708 27.995 28.738 -0.058 0.000 0.894 37 Q HN 0.481 nan 8.270 nan 0.000 0.433 38 L N 0.726 121.824 121.223 -0.209 0.000 2.089 38 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 38 L C 2.429 179.149 176.870 -0.250 0.000 1.079 38 L CA 1.398 56.096 54.840 -0.236 0.000 0.758 38 L CB -0.836 41.058 42.059 -0.276 0.000 0.891 38 L HN 0.266 nan 8.230 nan 0.000 0.433 39 V N -1.376 118.347 119.914 -0.318 0.000 2.392 39 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 39 V C 2.457 178.466 176.094 -0.143 0.000 1.059 39 V CA 1.987 64.142 62.300 -0.242 0.000 1.051 39 V CB -0.554 31.118 31.823 -0.251 0.000 0.658 39 V HN 0.494 nan 8.190 nan 0.000 0.455 40 V N -0.921 118.919 119.914 -0.123 0.000 2.346 40 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 40 V C 2.335 178.376 176.094 -0.088 0.000 1.037 40 V CA 1.094 63.343 62.300 -0.085 0.000 1.029 40 V CB -0.385 31.399 31.823 -0.065 0.000 0.663 40 V HN 0.339 nan 8.190 nan 0.000 0.454 41 L N 1.230 122.390 121.223 -0.106 0.000 1.978 41 L HA -0.194 4.146 4.340 -0.000 0.000 0.218 41 L C 2.618 179.413 176.870 -0.125 0.000 1.075 41 L CA 2.622 57.391 54.840 -0.117 0.000 0.767 41 L CB -1.906 40.070 42.059 -0.139 0.000 0.890 41 L HN 0.377 nan 8.230 nan 0.000 0.434 42 G N -1.524 107.197 108.800 -0.132 0.000 2.440 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 42 G C 1.687 176.542 174.900 -0.075 0.000 1.154 42 G CA 1.208 46.242 45.100 -0.110 0.000 0.767 42 G HN 0.577 nan 8.290 nan 0.000 0.552 43 A N 0.772 123.550 122.820 -0.070 0.000 1.908 43 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 43 A C 2.428 179.988 177.584 -0.039 0.000 1.181 43 A CA 1.490 53.499 52.037 -0.047 0.000 0.627 43 A CB -0.372 18.600 19.000 -0.046 0.000 0.818 43 A HN 0.401 nan 8.150 nan 0.000 0.445 44 I N -0.728 119.813 120.570 -0.049 0.000 2.252 44 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 44 I C 2.306 178.403 176.117 -0.033 0.000 1.102 44 I CA 1.935 63.212 61.300 -0.039 0.000 1.385 44 I CB -0.529 37.444 38.000 -0.045 0.000 1.064 44 I HN 0.420 nan 8.210 nan 0.000 0.414 45 D N 0.943 121.313 120.400 -0.050 0.000 2.104 45 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 45 D C 2.363 178.664 176.300 0.003 0.000 0.994 45 D CA 1.387 55.368 54.000 -0.031 0.000 0.830 45 D CB 0.079 40.830 40.800 -0.082 0.000 0.959 45 D HN 0.088 nan 8.370 nan 0.000 0.452 46 R N -0.543 119.953 120.500 -0.006 0.000 2.127 46 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 46 R C 1.600 177.904 176.300 0.007 0.000 1.134 46 R CA 0.716 56.820 56.100 0.007 0.000 0.975 46 R CB -0.196 30.104 30.300 0.000 0.000 0.865 46 R HN 0.320 nan 8.270 nan 0.000 0.447 47 L N -0.242 120.981 121.223 -0.001 0.000 2.653 47 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 47 L C 1.062 177.934 176.870 0.004 0.000 1.169 47 L CA 0.217 55.057 54.840 0.001 0.000 0.951 47 L CB 0.496 42.552 42.059 -0.005 0.000 1.181 47 L HN 0.404 nan 8.230 nan 0.000 0.460 48 G N -0.425 108.381 108.800 0.010 0.000 2.179 48 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 48 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 48 G C 0.997 175.904 174.900 0.011 0.000 0.977 48 G CA 0.036 45.144 45.100 0.014 0.000 0.641 48 G HN 0.714 nan 8.290 nan 0.000 0.533 49 G N -1.676 107.126 108.800 0.003 0.000 2.148 49 G HA2 0.295 4.255 3.960 -0.000 0.000 0.254 49 G HA3 0.295 4.255 3.960 -0.000 0.000 0.254 49 G C 0.353 175.252 174.900 -0.002 0.000 0.981 49 G CA 1.616 46.715 45.100 -0.001 0.000 0.670 49 G HN 2.248 nan 8.290 nan 0.000 0.528 50 D N -0.668 119.731 120.400 -0.001 0.000 2.886 50 D HA 0.667 5.307 4.640 -0.000 0.000 0.355 50 D C 0.405 176.703 176.300 -0.004 0.000 1.274 50 D CA 0.295 54.294 54.000 -0.002 0.000 0.836 50 D CB 0.277 41.077 40.800 0.001 0.000 1.109 50 D HN 1.347 nan 8.370 nan 0.000 0.488 51 V N -1.640 118.270 119.914 -0.006 0.000 2.713 51 V HA 0.897 5.017 4.120 -0.000 0.000 0.307 51 V C 0.847 176.936 176.094 -0.008 0.000 1.052 51 V CA -0.416 61.880 62.300 -0.007 0.000 0.967 51 V CB 1.048 32.865 31.823 -0.010 0.000 1.019 51 V HN 0.432 nan 8.190 nan 0.000 0.459 52 T N -0.150 114.399 114.554 -0.007 0.000 2.922 52 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 52 T C -1.685 173.010 174.700 -0.008 0.000 1.005 52 T CA -1.759 60.337 62.100 -0.007 0.000 1.061 52 T CB 1.377 70.242 68.868 -0.006 0.000 1.007 52 T HN 0.522 nan 8.240 nan 0.000 0.502 53 P HA -0.158 nan 4.420 nan 0.000 0.216 53 P C 1.708 179.003 177.300 -0.008 0.000 1.154 53 P CA 1.324 64.418 63.100 -0.009 0.000 0.865 53 P CB -0.123 31.572 31.700 -0.008 0.000 0.789 54 S N -0.641 115.055 115.700 -0.007 0.000 2.348 54 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 54 S C 2.307 176.904 174.600 -0.006 0.000 1.033 54 S CA 1.798 59.994 58.200 -0.006 0.000 1.010 54 S CB -1.487 61.710 63.200 -0.005 0.000 0.891 54 S HN 0.332 nan 8.310 nan 0.000 0.442 55 E N 1.140 121.337 120.200 -0.006 0.000 2.204 55 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 55 E C 1.834 178.430 176.600 -0.007 0.000 0.990 55 E CA 1.204 57.601 56.400 -0.006 0.000 0.821 55 E CB -0.812 28.885 29.700 -0.006 0.000 0.750 55 E HN 0.331 nan 8.360 nan 0.000 0.477 56 L N 0.337 121.555 121.223 -0.009 0.000 1.971 56 L HA 0.279 4.619 4.340 -0.000 0.000 0.208 56 L C 2.917 179.781 176.870 -0.011 0.000 1.083 56 L CA 2.219 57.052 54.840 -0.012 0.000 0.753 56 L CB -1.059 40.991 42.059 -0.015 0.000 0.893 56 L HN 0.326 nan 8.230 nan 0.000 0.436 57 A N -0.337 122.477 122.820 -0.010 0.000 1.944 57 A HA -0.374 3.946 4.320 -0.000 0.000 0.222 57 A C 2.370 179.951 177.584 -0.006 0.000 1.237 57 A CA 3.114 55.146 52.037 -0.008 0.000 0.668 57 A CB -1.522 17.474 19.000 -0.006 0.000 0.830 57 A HN 0.687 nan 8.150 nan 0.000 0.471 58 A N -0.847 121.970 122.820 -0.006 0.000 1.832 58 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 58 A C 2.616 180.198 177.584 -0.004 0.000 1.200 58 A CA 2.445 54.480 52.037 -0.004 0.000 0.610 58 A CB -1.455 17.542 19.000 -0.004 0.000 0.842 58 A HN 1.521 nan 8.150 nan 0.000 0.444 59 A N -0.870 121.947 122.820 -0.006 0.000 1.916 59 A HA -0.228 4.092 4.320 -0.000 0.000 0.224 59 A C 2.036 179.617 177.584 -0.004 0.000 1.366 59 A CA 3.423 55.457 52.037 -0.005 0.000 0.692 59 A CB -1.300 17.695 19.000 -0.007 0.000 0.841 59 A HN 1.098 nan 8.150 nan 0.000 0.480 60 E N -1.942 118.255 120.200 -0.006 0.000 2.463 60 E HA 0.450 4.800 4.350 -0.000 0.000 0.193 60 E C 0.799 177.397 176.600 -0.002 0.000 1.041 60 E CA 1.457 57.853 56.400 -0.006 0.000 0.879 60 E CB -1.245 28.448 29.700 -0.012 0.000 0.997 60 E HN 2.024 nan 8.360 nan 0.000 0.478 64 S N 0.133 115.831 115.700 -0.002 0.000 2.414 64 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 64 S C 1.825 176.423 174.600 -0.003 0.000 1.022 64 S CA 1.417 59.615 58.200 -0.003 0.000 0.958 64 S CB -0.029 63.170 63.200 -0.003 0.000 0.797 64 S HN 0.736 nan 8.310 nan 0.000 0.493 65 S N 3.392 119.092 115.700 -0.001 0.000 2.365 65 S HA -0.288 4.182 4.470 -0.000 0.000 0.221 65 S C 1.830 176.430 174.600 -0.001 0.000 1.037 65 S CA 1.583 59.783 58.200 -0.001 0.000 1.060 65 S CB -1.236 61.964 63.200 0.000 0.000 0.974 65 S HN 0.589 nan 8.310 nan 0.000 0.427 66 N N 1.295 119.995 118.700 0.001 0.000 2.058 66 N HA -0.215 4.524 4.740 -0.000 0.000 0.200 66 N C 1.901 177.409 175.510 -0.002 0.000 1.033 66 N CA 2.172 55.222 53.050 0.001 0.000 0.880 66 N CB -0.539 37.951 38.487 0.004 0.000 1.069 66 N HN 0.420 nan 8.380 nan 0.000 0.461 67 L N 1.413 122.633 121.223 -0.005 0.000 2.012 67 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 67 L C 2.554 179.418 176.870 -0.009 0.000 1.073 67 L CA 2.154 56.988 54.840 -0.009 0.000 0.748 67 L CB -1.175 40.878 42.059 -0.010 0.000 0.891 67 L HN 0.308 nan 8.230 nan 0.000 0.431 68 A N -0.634 122.182 122.820 -0.007 0.000 1.917 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 68 A C 2.441 180.021 177.584 -0.007 0.000 1.182 68 A CA 2.195 54.228 52.037 -0.007 0.000 0.633 68 A CB -1.205 17.792 19.000 -0.005 0.000 0.819 68 A HN 0.588 nan 8.150 nan 0.000 0.448 69 A N -0.468 122.349 122.820 -0.005 0.000 1.898 69 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 69 A C 2.161 179.741 177.584 -0.006 0.000 1.181 69 A CA 1.382 53.416 52.037 -0.004 0.000 0.620 69 A CB -0.573 18.426 19.000 -0.001 0.000 0.819 69 A HN 0.473 nan 8.150 nan 0.000 0.442 70 L N -0.516 120.702 121.223 -0.008 0.000 2.046 70 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 70 L C 2.536 179.396 176.870 -0.017 0.000 1.077 70 L CA 1.077 55.909 54.840 -0.013 0.000 0.747 70 L CB -0.620 41.428 42.059 -0.018 0.000 0.896 70 L HN 0.370 nan 8.230 nan 0.000 0.432 71 L N -0.209 121.004 121.223 -0.016 0.000 2.042 71 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 71 L C 3.381 180.243 176.870 -0.014 0.000 1.076 71 L CA 1.730 56.559 54.840 -0.017 0.000 0.749 71 L CB -0.937 41.113 42.059 -0.015 0.000 0.893 71 L HN 0.277 nan 8.230 nan 0.000 0.432 72 R N 0.533 121.026 120.500 -0.011 0.000 2.092 72 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 72 R C 1.918 178.212 176.300 -0.009 0.000 1.119 72 R CA 1.690 57.785 56.100 -0.009 0.000 0.970 72 R CB -1.326 28.971 30.300 -0.006 0.000 0.864 72 R HN 0.536 nan 8.270 nan 0.000 0.440 73 E N 0.627 120.822 120.200 -0.009 0.000 2.077 73 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 73 E C 2.203 178.795 176.600 -0.013 0.000 0.989 73 E CA 1.321 57.716 56.400 -0.009 0.000 0.800 73 E CB -0.227 29.468 29.700 -0.008 0.000 0.746 73 E HN 0.509 nan 8.360 nan 0.000 0.452 74 L N 1.004 122.216 121.223 -0.017 0.000 2.046 74 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 74 L C 2.383 179.242 176.870 -0.019 0.000 1.077 74 L CA 1.285 56.111 54.840 -0.022 0.000 0.747 74 L CB -0.329 41.712 42.059 -0.029 0.000 0.896 74 L HN 0.135 nan 8.230 nan 0.000 0.432 75 E N -0.545 119.646 120.200 -0.015 0.000 2.015 75 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 75 E C 2.439 179.033 176.600 -0.010 0.000 0.991 75 E CA 1.201 57.594 56.400 -0.012 0.000 0.802 75 E CB -0.086 29.608 29.700 -0.010 0.000 0.759 75 E HN 0.200 nan 8.360 nan 0.000 0.447 76 R N -0.064 120.431 120.500 -0.008 0.000 2.119 76 R HA -0.130 4.210 4.340 -0.000 0.000 0.246 76 R C 2.485 178.781 176.300 -0.007 0.000 1.146 76 R CA 1.206 57.302 56.100 -0.006 0.000 0.962 76 R CB -1.563 28.733 30.300 -0.005 0.000 0.863 76 R HN 0.516 nan 8.270 nan 0.000 0.442 77 G N -1.621 107.173 108.800 -0.009 0.000 2.534 77 G HA2 0.208 4.168 3.960 -0.000 0.000 0.217 77 G HA3 0.208 4.168 3.960 -0.000 0.000 0.217 77 G C 1.136 176.030 174.900 -0.010 0.000 1.128 77 G CA 0.776 45.871 45.100 -0.009 0.000 0.784 77 G HN 0.973 nan 8.290 nan 0.000 0.542 78 G N -0.503 108.291 108.800 -0.011 0.000 2.130 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 78 G C 0.904 175.795 174.900 -0.014 0.000 0.999 78 G CA 0.373 45.467 45.100 -0.010 0.000 0.686 78 G HN 0.480 nan 8.290 nan 0.000 0.515 79 L N -0.152 121.059 121.223 -0.020 0.000 2.554 79 L HA 0.489 4.829 4.340 -0.000 0.000 0.225 79 L C 1.355 178.206 176.870 -0.032 0.000 1.104 79 L CA 0.478 55.301 54.840 -0.029 0.000 0.866 79 L CB 0.016 42.053 42.059 -0.038 0.000 1.047 79 L HN 0.568 nan 8.230 nan 0.000 0.468 80 I N -2.205 118.350 120.570 -0.025 0.000 2.865 80 I HA 0.695 4.865 4.170 -0.000 0.000 0.302 80 I C -0.687 175.420 176.117 -0.016 0.000 1.140 80 I CA -1.104 60.182 61.300 -0.023 0.000 1.021 80 I CB 2.417 40.401 38.000 -0.026 0.000 1.233 80 I HN -0.247 nan 8.210 nan 0.000 0.427 81 V N 0.487 120.393 119.914 -0.013 0.000 2.769 81 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 81 V C -0.065 176.024 176.094 -0.009 0.000 1.061 81 V CA -0.518 61.777 62.300 -0.009 0.000 0.931 81 V CB 1.273 33.092 31.823 -0.006 0.000 1.010 81 V HN 1.241 nan 8.190 nan 0.000 0.433 82 R N 0.295 120.791 120.500 -0.007 0.000 2.338 82 R HA 0.880 5.220 4.340 -0.000 0.000 0.317 82 R C -0.108 176.189 176.300 -0.005 0.000 0.968 82 R CA 0.298 56.394 56.100 -0.006 0.000 0.849 82 R CB 0.371 30.668 30.300 -0.006 0.000 1.128 82 R HN 2.431 nan 8.270 nan 0.000 0.448 93 R N 0.359 120.856 120.500 -0.005 0.000 2.787 93 R HA 0.900 5.240 4.340 -0.000 0.000 0.271 93 R C -1.262 175.034 176.300 -0.007 0.000 0.993 93 R CA -0.983 55.114 56.100 -0.005 0.000 0.993 93 R CB 2.286 32.583 30.300 -0.004 0.000 1.155 93 R HN 0.062 nan 8.270 nan 0.000 0.486 94 V N 0.851 120.760 119.914 -0.008 0.000 2.709 94 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 94 V C -0.718 175.369 176.094 -0.012 0.000 1.062 94 V CA -0.383 61.911 62.300 -0.011 0.000 0.901 94 V CB 2.275 34.090 31.823 -0.014 0.000 1.003 94 V HN 0.825 nan 8.190 nan 0.000 0.425 95 S N 3.793 119.485 115.700 -0.012 0.000 2.627 95 S HA 0.718 5.188 4.470 -0.000 0.000 0.283 95 S C -1.000 173.589 174.600 -0.018 0.000 1.127 95 S CA -0.682 57.510 58.200 -0.012 0.000 0.863 95 S CB 1.847 65.044 63.200 -0.005 0.000 1.121 95 S HN 0.538 nan 8.310 nan 0.000 0.479 96 L N 2.457 123.668 121.223 -0.021 0.000 2.331 96 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 96 L C 0.948 177.809 176.870 -0.014 0.000 1.106 96 L CA -0.539 54.284 54.840 -0.029 0.000 0.824 96 L CB 0.697 42.726 42.059 -0.050 0.000 1.142 96 L HN 0.749 nan 8.230 nan 0.000 0.443 97 S N 1.341 117.032 115.700 -0.015 0.000 2.606 97 S HA 0.086 4.556 4.470 -0.000 0.000 0.257 97 S C 1.179 175.780 174.600 0.001 0.000 1.327 97 S CA -0.274 57.923 58.200 -0.005 0.000 0.984 97 S CB 1.015 64.211 63.200 -0.007 0.000 0.941 97 S HN 0.632 nan 8.310 nan 0.000 0.576 98 S N 0.194 115.901 115.700 0.012 0.000 2.399 98 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 98 S C 1.732 176.344 174.600 0.020 0.000 1.022 98 S CA 1.169 59.385 58.200 0.026 0.000 0.983 98 S CB -0.587 62.629 63.200 0.027 0.000 0.803 98 S HN 0.844 nan 8.310 nan 0.000 0.480 99 E N 1.122 121.325 120.200 0.006 0.000 2.106 99 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 99 E C 2.195 178.785 176.600 -0.017 0.000 0.984 99 E CA 1.000 57.400 56.400 0.000 0.000 0.806 99 E CB -0.359 29.339 29.700 -0.003 0.000 0.750 99 E HN 0.546 nan 8.360 nan 0.000 0.458 100 G N 0.659 109.441 108.800 -0.031 0.000 2.402 100 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 100 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 100 G C 1.714 176.548 174.900 -0.110 0.000 1.162 100 G CA 0.616 45.677 45.100 -0.065 0.000 0.777 100 G HN 0.129 nan 8.290 nan 0.000 0.539 101 R N -0.011 120.440 120.500 -0.081 0.000 2.083 101 R HA 0.038 4.378 4.340 -0.000 0.000 0.237 101 R C 2.641 178.911 176.300 -0.051 0.000 1.137 101 R CA 1.453 57.483 56.100 -0.117 0.000 0.951 101 R CB -0.373 29.981 30.300 0.091 0.000 0.851 101 R HN 0.285 nan 8.270 nan 0.000 0.434 102 R N 0.252 120.780 120.500 0.047 0.000 2.094 102 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 102 R C 1.654 177.964 176.300 0.017 0.000 1.137 102 R CA 2.263 58.403 56.100 0.068 0.000 0.943 102 R CB -0.366 29.962 30.300 0.048 0.000 0.850 102 R HN 0.223 nan 8.270 nan 0.000 0.433 103 N N 0.567 119.249 118.700 -0.030 0.000 2.043 103 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 103 N C 1.581 177.045 175.510 -0.076 0.000 1.037 103 N CA 1.269 54.293 53.050 -0.044 0.000 0.851 103 N CB -0.402 38.052 38.487 -0.055 0.000 1.027 103 N HN 0.119 nan 8.380 nan 0.000 0.422 104 L N -0.082 121.038 121.223 -0.171 0.000 1.970 104 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 104 L C 1.564 178.324 176.870 -0.183 0.000 1.071 104 L CA 1.763 56.451 54.840 -0.252 0.000 0.751 104 L CB -1.089 40.689 42.059 -0.468 0.000 0.889 104 L HN 0.221 nan 8.230 nan 0.000 0.432 105 Y N -0.015 120.282 120.300 -0.004 0.000 2.293 105 Y HA -0.010 4.541 4.550 0.000 0.000 0.291 105 Y C 2.527 178.432 175.900 0.008 0.000 1.137 105 Y CA 0.887 58.988 58.100 0.003 0.000 1.202 105 Y CB -1.511 36.951 38.460 0.003 0.000 0.990 105 Y HN 0.262 nan 8.280 nan 0.000 0.537 106 G N -0.110 108.768 108.800 0.130 0.000 2.418 106 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 106 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 106 G C 1.760 176.699 174.900 0.065 0.000 1.158 106 G CA 1.018 46.167 45.100 0.083 0.000 0.771 106 G HN 0.406 nan 8.290 nan 0.000 0.545 107 N N 0.627 119.351 118.700 0.040 0.000 2.142 107 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 107 N C 2.384 177.925 175.510 0.052 0.000 1.023 107 N CA 0.670 53.738 53.050 0.030 0.000 0.852 107 N CB -0.140 38.341 38.487 -0.010 0.000 0.998 107 N HN 0.283 nan 8.380 nan 0.000 0.424 108 R N 0.697 121.237 120.500 0.067 0.000 2.080 108 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 108 R C 2.394 178.754 176.300 0.099 0.000 1.137 108 R CA 1.566 57.722 56.100 0.093 0.000 0.943 108 R CB -0.608 29.773 30.300 0.134 0.000 0.846 108 R HN 0.227 nan 8.270 nan 0.000 0.431 109 A N 1.481 124.361 122.820 0.100 0.000 1.917 109 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 109 A C 2.112 179.750 177.584 0.090 0.000 1.182 109 A CA 1.799 53.887 52.037 0.084 0.000 0.633 109 A CB -0.425 18.620 19.000 0.075 0.000 0.819 109 A HN 0.271 nan 8.150 nan 0.000 0.448 110 K N -1.049 119.406 120.400 0.093 0.000 2.167 110 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 110 K C 2.277 178.971 176.600 0.156 0.000 1.052 110 K CA 0.835 57.185 56.287 0.106 0.000 0.956 110 K CB -0.058 32.490 32.500 0.081 0.000 0.735 110 K HN 0.404 nan 8.250 nan 0.000 0.451 111 R N 0.726 121.314 120.500 0.146 0.000 2.075 111 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 111 R C 2.057 178.513 176.300 0.260 0.000 1.126 111 R CA 1.703 57.927 56.100 0.206 0.000 0.963 111 R CB -0.005 30.379 30.300 0.141 0.000 0.858 111 R HN 0.286 nan 8.270 nan 0.000 0.435 112 E N 0.329 120.630 120.200 0.167 0.000 2.051 112 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 112 E C 1.893 178.555 176.600 0.104 0.000 0.991 112 E CA 1.281 57.756 56.400 0.125 0.000 0.799 112 E CB -0.019 29.732 29.700 0.084 0.000 0.748 112 E HN 0.405 nan 8.360 nan 0.000 0.449 113 E N 0.271 120.535 120.200 0.106 0.000 2.070 113 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 113 E C 1.728 178.388 176.600 0.099 0.000 1.004 113 E CA 1.367 57.816 56.400 0.081 0.000 0.805 113 E CB -0.265 29.485 29.700 0.084 0.000 0.744 113 E HN 0.353 nan 8.360 nan 0.000 0.451 114 W N 1.324 122.641 121.300 0.029 0.000 2.335 114 W HA -0.229 4.430 4.660 -0.001 0.000 0.311 114 W C 1.995 178.537 176.519 0.039 0.000 1.213 114 W CA 1.072 58.437 57.345 0.032 0.000 1.274 114 W CB -0.469 29.010 29.460 0.032 0.000 1.148 114 W HN 0.069 nan 8.180 nan 0.000 0.498 115 L N 0.555 121.732 121.223 -0.076 0.000 2.043 115 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 115 L C 2.379 179.042 176.870 -0.345 0.000 1.075 115 L CA 2.025 56.634 54.840 -0.385 0.000 0.752 115 L CB -1.418 40.642 42.059 0.000 0.000 0.891 115 L HN 0.016 nan 8.230 nan 0.000 0.432 116 V N -0.274 119.544 119.914 -0.161 0.000 2.261 116 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 116 V C 2.667 178.715 176.094 -0.077 0.000 1.047 116 V CA 2.149 64.409 62.300 -0.067 0.000 1.015 116 V CB -0.619 31.168 31.823 -0.061 0.000 0.642 116 V HN 0.461 nan 8.190 nan 0.000 0.446 117 R N 0.376 120.773 120.500 -0.172 0.000 2.083 117 R HA -0.041 4.299 4.340 -0.000 0.000 0.237 117 R C 1.467 177.632 176.300 -0.226 0.000 1.137 117 R CA 1.122 57.129 56.100 -0.155 0.000 0.951 117 R CB -0.635 29.583 30.300 -0.136 0.000 0.851 117 R HN 0.539 nan 8.270 nan 0.000 0.434 121 A N 1.175 123.986 122.820 -0.016 0.000 1.872 121 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 121 A C 2.165 179.723 177.584 -0.043 0.000 1.187 121 A CA 1.779 53.801 52.037 -0.026 0.000 0.614 121 A CB -0.732 18.252 19.000 -0.026 0.000 0.826 121 A HN 0.571 nan 8.150 nan 0.000 0.442 122 C N -2.022 117.239 119.300 -0.065 0.000 3.038 122 C HA 0.728 5.188 4.460 -0.000 0.000 0.279 122 C C 0.308 175.261 174.990 -0.063 0.000 1.276 122 C CA -0.961 58.027 59.018 -0.049 0.000 1.697 122 C CB -1.687 26.034 27.740 -0.031 0.000 2.032 122 C HN 0.299 nan 8.230 nan 0.000 0.636 123 L N 2.321 123.484 121.223 -0.099 0.000 2.354 123 L HA 0.564 4.904 4.340 -0.000 0.000 0.269 123 L C -0.545 176.249 176.870 -0.125 0.000 1.005 123 L CA -0.427 54.350 54.840 -0.106 0.000 0.819 123 L CB 1.773 43.756 42.059 -0.127 0.000 1.311 123 L HN 0.231 nan 8.230 nan 0.000 0.423 124 D N -0.450 119.893 120.400 -0.095 0.000 2.466 124 D HA 0.042 4.682 4.640 -0.000 0.000 0.262 124 D C 0.660 176.894 176.300 -0.109 0.000 1.177 124 D CA -0.563 53.382 54.000 -0.092 0.000 1.035 124 D CB 0.782 41.548 40.800 -0.056 0.000 1.105 124 D HN 0.643 nan 8.370 nan 0.000 0.551 125 E N -0.699 119.448 120.200 -0.088 0.000 2.110 125 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 125 E C 1.655 178.219 176.600 -0.060 0.000 0.988 125 E CA 1.463 57.815 56.400 -0.080 0.000 0.804 125 E CB 0.003 29.676 29.700 -0.045 0.000 0.745 125 E HN 0.497 nan 8.360 nan 0.000 0.458 126 S N -0.292 115.380 115.700 -0.047 0.000 2.436 126 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 126 S C 1.688 176.264 174.600 -0.040 0.000 1.014 126 S CA 0.758 58.936 58.200 -0.036 0.000 0.950 126 S CB -0.067 63.117 63.200 -0.027 0.000 0.784 126 S HN 0.266 nan 8.310 nan 0.000 0.504 127 E N 1.395 121.565 120.200 -0.051 0.000 2.077 127 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 127 E C 2.469 179.036 176.600 -0.055 0.000 0.989 127 E CA 1.074 57.444 56.400 -0.050 0.000 0.800 127 E CB -0.098 29.569 29.700 -0.056 0.000 0.746 127 E HN 0.537 nan 8.360 nan 0.000 0.452 128 R N 0.258 120.711 120.500 -0.078 0.000 2.092 128 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 128 R C 2.331 178.605 176.300 -0.043 0.000 1.119 128 R CA 1.030 57.084 56.100 -0.077 0.000 0.970 128 R CB -0.241 29.984 30.300 -0.126 0.000 0.864 128 R HN 0.096 nan 8.270 nan 0.000 0.440 129 A N 1.312 124.110 122.820 -0.037 0.000 1.969 129 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 129 A C 2.093 179.667 177.584 -0.017 0.000 1.169 129 A CA 0.808 52.832 52.037 -0.022 0.000 0.635 129 A CB -0.399 18.590 19.000 -0.019 0.000 0.810 129 A HN 0.268 nan 8.150 nan 0.000 0.445 130 L N -0.700 120.510 121.223 -0.021 0.000 2.093 130 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 130 L C 2.347 179.210 176.870 -0.012 0.000 1.085 130 L CA 1.121 55.951 54.840 -0.016 0.000 0.755 130 L CB -0.222 41.827 42.059 -0.018 0.000 0.904 130 L HN 0.415 nan 8.230 nan 0.000 0.435 131 L N -0.533 120.681 121.223 -0.014 0.000 2.056 131 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 131 L C 2.831 179.700 176.870 -0.003 0.000 1.078 131 L CA 1.061 55.897 54.840 -0.008 0.000 0.749 131 L CB -0.659 41.393 42.059 -0.013 0.000 0.901 131 L HN 0.287 nan 8.230 nan 0.000 0.433 132 A N 0.079 122.896 122.820 -0.005 0.000 1.908 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 132 A C 2.506 180.091 177.584 0.001 0.000 1.181 132 A CA 1.851 53.888 52.037 0.001 0.000 0.627 132 A CB -0.677 18.324 19.000 0.001 0.000 0.818 132 A HN 0.418 nan 8.150 nan 0.000 0.445 133 A N -0.331 122.488 122.820 -0.002 0.000 1.873 133 A HA 0.204 4.523 4.320 -0.000 0.000 0.215 133 A C 2.466 180.050 177.584 -0.001 0.000 1.186 133 A CA 2.036 54.072 52.037 -0.002 0.000 0.616 133 A CB -0.934 18.063 19.000 -0.005 0.000 0.823 133 A HN 1.076 nan 8.150 nan 0.000 0.442 134 A N -0.617 122.203 122.820 -0.001 0.000 2.016 134 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 134 A C 2.295 179.882 177.584 0.006 0.000 1.162 134 A CA 1.492 53.529 52.037 0.001 0.000 0.662 134 A CB -1.182 17.818 19.000 -0.000 0.000 0.812 134 A HN 0.664 nan 8.150 nan 0.000 0.450 135 G N 0.926 109.731 108.800 0.009 0.000 2.514 135 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 135 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 135 G C -0.235 174.675 174.900 0.016 0.000 1.198 135 G CA 1.360 46.469 45.100 0.015 0.000 0.780 135 G HN 0.477 nan 8.290 nan 0.000 0.565 136 P HA -0.083 nan 4.420 nan 0.000 0.218 136 P C 1.938 179.247 177.300 0.015 0.000 1.146 136 P CA 0.733 63.843 63.100 0.015 0.000 0.820 136 P CB -0.133 31.574 31.700 0.012 0.000 0.778 137 L N -1.846 119.383 121.223 0.010 0.000 2.141 137 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 137 L C 2.360 179.236 176.870 0.010 0.000 1.094 137 L CA 1.041 55.885 54.840 0.006 0.000 0.763 137 L CB -0.790 41.268 42.059 -0.002 0.000 0.908 137 L HN 0.014 nan 8.230 nan 0.000 0.437 138 L N -0.782 120.451 121.223 0.016 0.000 2.046 138 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 138 L C 2.601 179.489 176.870 0.030 0.000 1.077 138 L CA 1.413 56.266 54.840 0.022 0.000 0.747 138 L CB -0.901 41.174 42.059 0.026 0.000 0.896 138 L HN 0.256 nan 8.230 nan 0.000 0.432 139 T N -0.856 113.716 114.554 0.030 0.000 2.746 139 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 139 T C 2.073 176.799 174.700 0.043 0.000 1.039 139 T CA 1.212 63.333 62.100 0.036 0.000 1.142 139 T CB -0.150 68.737 68.868 0.031 0.000 0.866 139 T HN 0.215 nan 8.240 nan 0.000 0.444 140 R N 0.319 120.842 120.500 0.038 0.000 2.081 140 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 140 R C 2.356 178.696 176.300 0.067 0.000 1.131 140 R CA 1.103 57.233 56.100 0.049 0.000 0.960 140 R CB -0.433 29.886 30.300 0.030 0.000 0.856 140 R HN 0.363 nan 8.270 nan 0.000 0.436 141 L N -0.534 120.715 121.223 0.043 0.000 2.141 141 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 141 L C 2.506 179.440 176.870 0.107 0.000 1.094 141 L CA 1.051 55.917 54.840 0.045 0.000 0.763 141 L CB -0.443 41.620 42.059 0.006 0.000 0.908 141 L HN 0.257 nan 8.230 nan 0.000 0.437 142 A N -0.367 122.502 122.820 0.083 0.000 1.930 142 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 142 A C 2.011 179.650 177.584 0.091 0.000 1.175 142 A CA 1.111 53.197 52.037 0.081 0.000 0.627 142 A CB -0.308 18.727 19.000 0.057 0.000 0.815 142 A HN 0.484 nan 8.150 nan 0.000 0.443 143 Q N -1.300 118.558 119.800 0.096 0.000 2.282 143 Q HA 0.143 4.483 4.340 -0.000 0.000 0.205 143 Q C -0.202 175.877 176.000 0.132 0.000 0.915 143 Q CA -0.476 55.380 55.803 0.087 0.000 0.949 143 Q CB -0.183 28.595 28.738 0.067 0.000 1.035 143 Q HN 0.599 nan 8.270 nan 0.000 0.484 144 F N 2.352 122.307 119.950 0.009 0.000 2.626 144 F HA 0.151 4.678 4.527 -0.000 0.000 0.374 144 F C 0.483 176.288 175.800 0.007 0.000 1.184 144 F CA -0.231 57.774 58.000 0.008 0.000 1.339 144 F CB -0.902 38.104 39.000 0.009 0.000 1.730 144 F HN 0.011 nan 8.300 nan 0.000 0.650 145 E N 0.000 120.088 120.200 -0.187 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 145 E CA 0.000 56.240 56.400 -0.266 0.000 0.976 145 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440