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 3cae_1_A DATA FIRST_RESID 17 DATA SEQUENCE MGLEDKVSKQ LESKGIKFEY EEWKVPYSNN QQNYSSHTYT PDFLLPNGIF DATA SEQUENCE VETKGLWESD DRKKHLLIRE QHPELDIRIV FSSSRTKLYK GSPTSYGEFC DATA SEQUENCE EKHGIKFADK LIPAEWIKEP KKEVPFDRLK RK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.325 176.300 0.042 0.000 1.140 17 M CA 0.000 55.328 55.300 0.047 0.000 0.988 17 M CB 0.000 32.627 32.600 0.045 0.000 1.302 18 G N 2.940 111.756 108.800 0.028 0.000 2.545 18 G HA2 -0.205 3.759 3.960 0.008 0.000 0.217 18 G HA3 -0.205 3.759 3.960 0.008 0.000 0.217 18 G C 1.028 175.939 174.900 0.019 0.000 1.218 18 G CA 1.449 46.562 45.100 0.021 0.000 0.787 18 G HN 0.599 nan 8.290 nan 0.000 0.571 19 L N 0.772 122.004 121.223 0.015 0.000 2.012 19 L HA -0.064 4.281 4.340 0.008 0.000 0.210 19 L C 2.654 179.534 176.870 0.016 0.000 1.073 19 L CA 2.853 57.699 54.840 0.010 0.000 0.748 19 L CB -0.814 41.248 42.059 0.004 0.000 0.891 19 L HN 0.498 nan 8.230 nan 0.000 0.431 20 E N -0.974 119.246 120.200 0.032 0.000 2.070 20 E HA -0.310 4.045 4.350 0.008 0.000 0.197 20 E C 1.926 178.575 176.600 0.082 0.000 1.004 20 E CA 1.690 58.126 56.400 0.059 0.000 0.805 20 E CB -0.306 29.445 29.700 0.085 0.000 0.744 20 E HN 0.715 nan 8.360 nan 0.000 0.451 21 D N 0.356 120.799 120.400 0.072 0.000 2.097 21 D HA -0.165 4.480 4.640 0.008 0.000 0.197 21 D C 1.768 178.080 176.300 0.020 0.000 0.984 21 D CA 1.036 55.068 54.000 0.054 0.000 0.826 21 D CB 0.070 40.894 40.800 0.040 0.000 0.973 21 D HN 0.108 nan 8.370 nan 0.000 0.460 22 K N 0.235 120.643 120.400 0.012 0.000 2.113 22 K HA -0.133 4.192 4.320 0.008 0.000 0.208 22 K C 2.261 178.851 176.600 -0.017 0.000 1.047 22 K CA 0.945 57.232 56.287 -0.001 0.000 0.928 22 K CB -0.005 32.494 32.500 -0.002 0.000 0.716 22 K HN 0.115 nan 8.250 nan 0.000 0.446 23 V N 1.480 121.380 119.914 -0.024 0.000 2.307 23 V HA -0.249 3.876 4.120 0.008 0.000 0.245 23 V C 2.514 178.533 176.094 -0.124 0.000 1.045 23 V CA 2.129 64.390 62.300 -0.065 0.000 1.024 23 V CB -0.502 31.283 31.823 -0.064 0.000 0.651 23 V HN 0.431 nan 8.190 nan 0.000 0.449 24 S N 0.320 115.958 115.700 -0.103 0.000 2.359 24 S HA -0.285 4.190 4.470 0.008 0.000 0.224 24 S C 1.953 176.522 174.600 -0.053 0.000 1.035 24 S CA 1.602 59.702 58.200 -0.167 0.000 1.018 24 S CB -0.520 62.692 63.200 0.019 0.000 0.876 24 S HN 0.585 nan 8.310 nan 0.000 0.448 25 K N 1.249 121.644 120.400 -0.008 0.000 2.074 25 K HA -0.232 4.092 4.320 0.008 0.000 0.209 25 K C 2.636 179.240 176.600 0.007 0.000 1.048 25 K CA 1.730 58.026 56.287 0.015 0.000 0.926 25 K CB -0.335 32.169 32.500 0.007 0.000 0.713 25 K HN 0.685 nan 8.250 nan 0.000 0.444 26 Q N 1.191 120.976 119.800 -0.026 0.000 2.096 26 Q HA -0.191 4.154 4.340 0.008 0.000 0.204 26 Q C 2.024 178.010 176.000 -0.023 0.000 0.982 26 Q CA 1.406 57.193 55.803 -0.027 0.000 0.850 26 Q CB -0.101 28.610 28.738 -0.045 0.000 0.901 26 Q HN 0.311 nan 8.270 nan 0.000 0.422 27 L N 0.254 121.435 121.223 -0.071 0.000 2.072 27 L HA -0.132 4.212 4.340 0.008 0.000 0.205 27 L C 2.359 179.320 176.870 0.151 0.000 1.079 27 L CA 1.356 56.175 54.840 -0.035 0.000 0.752 27 L CB -0.287 41.542 42.059 -0.383 0.000 0.906 27 L HN 0.273 nan 8.230 nan 0.000 0.436 28 E N -0.136 120.181 120.200 0.196 0.000 2.110 28 E HA -0.203 4.152 4.350 0.008 0.000 0.193 28 E C 2.300 178.958 176.600 0.097 0.000 0.988 28 E CA 1.492 58.008 56.400 0.193 0.000 0.804 28 E CB -0.104 29.694 29.700 0.163 0.000 0.745 28 E HN 0.498 nan 8.360 nan 0.000 0.458 29 S N 1.170 116.908 115.700 0.063 0.000 2.399 29 S HA -0.145 4.329 4.470 0.008 0.000 0.231 29 S C 1.611 176.234 174.600 0.039 0.000 1.022 29 S CA 0.991 59.214 58.200 0.039 0.000 0.983 29 S CB -0.129 63.086 63.200 0.023 0.000 0.803 29 S HN 0.108 nan 8.310 nan 0.000 0.480 30 K N 0.843 121.271 120.400 0.048 0.000 2.410 30 K HA 0.285 4.609 4.320 0.008 0.000 0.200 30 K C 0.966 177.600 176.600 0.057 0.000 1.023 30 K CA 0.273 56.586 56.287 0.043 0.000 1.149 30 K CB -0.143 32.379 32.500 0.036 0.000 0.859 30 K HN 0.506 nan 8.250 nan 0.000 0.514 31 G N 2.459 111.301 108.800 0.070 0.000 2.341 31 G HA2 -0.239 3.726 3.960 0.008 0.000 0.292 31 G HA3 -0.239 3.726 3.960 0.008 0.000 0.292 31 G C 0.065 175.018 174.900 0.088 0.000 1.021 31 G CA -0.079 45.062 45.100 0.068 0.000 0.905 31 G HN 0.238 nan 8.290 nan 0.000 0.508 32 I N -0.062 120.595 120.570 0.145 0.000 2.352 32 I HA 0.185 4.359 4.170 0.008 0.000 0.290 32 I C 0.928 177.186 176.117 0.235 0.000 1.036 32 I CA -0.265 61.145 61.300 0.184 0.000 1.336 32 I CB 1.333 39.462 38.000 0.216 0.000 1.407 32 I HN 0.085 nan 8.210 nan 0.000 0.497 33 K N 7.814 128.285 120.400 0.117 0.000 2.127 33 K HA 0.218 4.543 4.320 0.008 0.000 0.261 33 K C -0.380 176.251 176.600 0.051 0.000 1.129 33 K CA -0.266 56.026 56.287 0.007 0.000 0.993 33 K CB 0.011 32.506 32.500 -0.008 0.000 1.410 33 K HN 0.420 nan 8.250 nan 0.000 0.380 34 F N -0.466 119.520 119.950 0.061 0.000 2.461 34 F HA 0.536 5.068 4.527 0.008 0.000 0.332 34 F C -0.129 175.740 175.800 0.116 0.000 1.073 34 F CA -1.191 56.859 58.000 0.084 0.000 1.017 34 F CB 0.728 39.779 39.000 0.086 0.000 1.301 34 F HN 0.092 nan 8.300 nan 0.000 0.492 35 E N 0.147 120.551 120.200 0.339 0.000 2.171 35 E HA 0.224 4.579 4.350 0.008 0.000 0.271 35 E C -2.055 174.816 176.600 0.452 0.000 0.916 35 E CA -0.928 55.631 56.400 0.265 0.000 0.774 35 E CB 1.663 31.544 29.700 0.301 0.000 1.128 35 E HN 0.643 nan 8.360 nan 0.000 0.403 36 Y N 2.700 123.122 120.300 0.203 0.000 2.341 36 Y HA 0.091 4.646 4.550 0.008 0.000 0.340 36 Y C -0.084 175.889 175.900 0.122 0.000 0.997 36 Y CA -0.507 57.730 58.100 0.229 0.000 1.149 36 Y CB 0.553 39.142 38.460 0.214 0.000 1.171 36 Y HN 0.651 nan 8.280 nan 0.000 0.494 37 E N 2.880 122.923 120.200 -0.262 0.000 2.162 37 E HA -0.366 3.989 4.350 0.008 0.000 0.209 37 E C 0.708 177.260 176.600 -0.079 0.000 1.328 37 E CA 0.951 57.216 56.400 -0.225 0.000 0.712 37 E CB -0.366 29.097 29.700 -0.395 0.000 1.107 37 E HN 0.760 nan 8.360 nan 0.000 0.347 38 E N -0.255 119.931 120.200 -0.024 0.000 2.162 38 E HA 0.020 4.374 4.350 0.008 0.000 0.193 38 E C -0.018 176.386 176.600 -0.326 0.000 0.953 38 E CA 0.711 57.006 56.400 -0.175 0.000 0.849 38 E CB 0.308 29.897 29.700 -0.186 0.000 0.810 38 E HN 0.347 nan 8.360 nan 0.000 0.470 39 W N 1.323 122.631 121.300 0.013 0.000 2.512 39 W HA 0.503 5.167 4.660 0.008 0.000 0.335 39 W C -0.236 176.289 176.519 0.010 0.000 1.088 39 W CA -0.728 56.626 57.345 0.014 0.000 1.236 39 W CB 1.102 30.574 29.460 0.019 0.000 1.307 39 W HN -0.284 nan 8.180 nan 0.000 0.567 40 K N 1.475 122.029 120.400 0.256 0.000 2.316 40 K HA 0.588 4.913 4.320 0.008 0.000 0.251 40 K C -1.292 175.415 176.600 0.179 0.000 0.934 40 K CA -1.097 55.288 56.287 0.163 0.000 0.802 40 K CB 2.347 34.905 32.500 0.097 0.000 1.171 40 K HN 0.152 nan 8.250 nan 0.000 0.426 41 V N 3.621 123.629 119.914 0.157 0.000 2.350 41 V HA 0.237 4.362 4.120 0.008 0.000 0.276 41 V C -2.208 174.003 176.094 0.195 0.000 1.028 41 V CA -1.744 60.648 62.300 0.154 0.000 0.860 41 V CB 0.641 32.538 31.823 0.124 0.000 0.990 41 V HN 0.646 nan 8.190 nan 0.000 0.453 42 P HA 0.478 nan 4.420 nan 0.000 0.282 42 P C -1.199 176.182 177.300 0.136 0.000 1.274 42 P CA -0.085 63.068 63.100 0.088 0.000 0.770 42 P CB 0.228 31.954 31.700 0.044 0.000 0.867 43 Y N -0.611 119.698 120.300 0.015 0.000 2.615 43 Y HA 0.737 5.291 4.550 0.008 0.000 0.341 43 Y C -0.834 175.071 175.900 0.008 0.000 1.089 43 Y CA -1.372 56.734 58.100 0.010 0.000 1.049 43 Y CB 1.092 39.558 38.460 0.009 0.000 1.296 43 Y HN 0.318 nan 8.280 nan 0.000 0.470 44 S N 2.088 117.788 115.700 0.001 0.000 2.454 44 S HA 0.388 4.862 4.470 0.008 0.000 0.306 44 S C -1.133 173.519 174.600 0.087 0.000 1.100 44 S CA -0.874 57.276 58.200 -0.082 0.000 1.087 44 S CB 1.355 64.537 63.200 -0.030 0.000 1.019 44 S HN 0.801 nan 8.310 nan 0.000 0.480 45 N N 3.315 122.033 118.700 0.030 0.000 2.414 45 N HA 0.082 4.827 4.740 0.008 0.000 0.256 45 N C -0.855 174.697 175.510 0.070 0.000 1.029 45 N CA -0.325 52.813 53.050 0.146 0.000 0.948 45 N CB 0.589 39.174 38.487 0.164 0.000 1.102 45 N HN 0.847 nan 8.380 nan 0.000 0.496 46 N N 3.193 121.936 118.700 0.072 0.000 2.439 46 N HA 0.057 4.802 4.740 0.008 0.000 0.243 46 N C -0.473 175.062 175.510 0.042 0.000 1.088 46 N CA -0.199 52.876 53.050 0.042 0.000 0.940 46 N CB 1.002 39.510 38.487 0.035 0.000 1.180 46 N HN 0.503 nan 8.380 nan 0.000 0.505 47 Q N 1.225 121.045 119.800 0.033 0.000 2.306 47 Q HA 0.162 4.506 4.340 0.008 0.000 0.241 47 Q C -0.419 175.600 176.000 0.032 0.000 0.948 47 Q CA -0.128 55.698 55.803 0.038 0.000 0.886 47 Q CB 1.433 30.189 28.738 0.031 0.000 1.227 47 Q HN 0.521 nan 8.270 nan 0.000 0.457 48 Q N 2.041 121.875 119.800 0.056 0.000 2.456 48 Q HA 0.256 4.601 4.340 0.008 0.000 0.252 48 Q C -1.144 174.911 176.000 0.092 0.000 1.042 48 Q CA -0.205 55.627 55.803 0.048 0.000 0.766 48 Q CB 0.908 29.717 28.738 0.118 0.000 1.196 48 Q HN 0.527 nan 8.270 nan 0.000 0.504 49 N N 1.701 120.410 118.700 0.014 0.000 2.472 49 N HA 0.210 4.955 4.740 0.008 0.000 0.277 49 N C -1.370 174.132 175.510 -0.013 0.000 1.081 49 N CA -0.180 52.901 53.050 0.050 0.000 0.973 49 N CB 0.843 39.340 38.487 0.016 0.000 1.105 49 N HN 0.340 nan 8.380 nan 0.000 0.470 50 Y N 1.057 121.335 120.300 -0.038 0.000 2.369 50 Y HA 0.206 4.761 4.550 0.008 0.000 0.337 50 Y C 0.097 175.935 175.900 -0.103 0.000 0.961 50 Y CA -0.468 57.594 58.100 -0.063 0.000 1.186 50 Y CB 1.143 39.569 38.460 -0.057 0.000 1.139 50 Y HN 0.373 nan 8.280 nan 0.000 0.494 51 S N 2.244 117.886 115.700 -0.097 0.000 2.480 51 S HA 0.365 4.839 4.470 0.008 0.000 0.286 51 S C -0.337 173.977 174.600 -0.476 0.000 1.180 51 S CA -0.938 57.120 58.200 -0.237 0.000 1.075 51 S CB 0.566 63.629 63.200 -0.228 0.000 0.996 51 S HN 0.645 nan 8.310 nan 0.000 0.487 52 S N 3.167 118.670 115.700 -0.328 0.000 2.513 52 S HA 0.575 5.049 4.470 0.008 0.000 0.276 52 S C -0.590 173.822 174.600 -0.313 0.000 1.254 52 S CA -0.622 57.427 58.200 -0.251 0.000 1.053 52 S CB 0.377 63.533 63.200 -0.072 0.000 0.958 52 S HN 0.807 nan 8.310 nan 0.000 0.491 53 H N -0.028 119.066 119.070 0.041 0.000 2.931 53 H HA 0.750 5.311 4.556 0.008 0.000 0.331 53 H C -0.263 175.089 175.328 0.039 0.000 1.273 53 H CA -1.187 54.882 56.048 0.034 0.000 1.171 53 H CB 1.907 31.684 29.762 0.025 0.000 1.898 53 H HN 0.810 nan 8.280 nan 0.000 0.562 54 T N -1.594 113.077 114.554 0.195 0.000 2.907 54 T HA 0.456 4.810 4.350 0.008 0.000 0.292 54 T C -1.598 173.198 174.700 0.160 0.000 1.043 54 T CA -0.900 61.273 62.100 0.122 0.000 1.003 54 T CB 1.840 70.752 68.868 0.073 0.000 1.084 54 T HN 0.547 nan 8.240 nan 0.000 0.483 55 Y N 0.743 121.013 120.300 -0.049 0.000 2.354 55 Y HA 0.526 5.081 4.550 0.007 0.000 0.330 55 Y C -1.041 174.800 175.900 -0.099 0.000 1.011 55 Y CA -0.652 57.407 58.100 -0.068 0.000 1.099 55 Y CB 1.895 40.301 38.460 -0.090 0.000 1.179 55 Y HN 0.893 nan 8.280 nan 0.000 0.442 56 T N 8.790 123.119 114.554 -0.376 0.000 2.770 56 T HA 0.416 4.770 4.350 0.008 0.000 0.297 56 T C -2.567 171.796 174.700 -0.562 0.000 0.997 56 T CA -1.296 60.578 62.100 -0.376 0.000 0.949 56 T CB 1.101 69.852 68.868 -0.196 0.000 0.941 56 T HN 0.412 nan 8.240 nan 0.000 0.457 57 P HA 0.210 nan 4.420 nan 0.000 0.273 57 P C 0.550 177.722 177.300 -0.214 0.000 1.250 57 P CA -0.424 62.491 63.100 -0.308 0.000 0.793 57 P CB 0.726 32.432 31.700 0.009 0.000 1.011 58 D N -0.473 119.800 120.400 -0.213 0.000 2.183 58 D HA 0.053 4.698 4.640 0.008 0.000 0.205 58 D C 0.160 176.026 176.300 -0.724 0.000 0.962 58 D CA 1.468 55.164 54.000 -0.507 0.000 0.849 58 D CB 0.071 40.517 40.800 -0.590 0.000 0.978 58 D HN 0.282 nan 8.370 nan 0.000 0.488 59 F N 0.124 120.107 119.950 0.056 0.000 2.578 59 F HA 0.355 4.886 4.527 0.008 0.000 0.311 59 F C -0.537 175.275 175.800 0.020 0.000 1.094 59 F CA -1.201 56.824 58.000 0.042 0.000 0.923 59 F CB 1.977 40.995 39.000 0.032 0.000 1.230 59 F HN -0.334 nan 8.300 nan 0.000 0.450 60 L N 4.755 126.051 121.223 0.122 0.000 2.318 60 L HA 0.549 4.893 4.340 0.008 0.000 0.277 60 L C -0.941 175.877 176.870 -0.087 0.000 1.008 60 L CA -0.542 54.199 54.840 -0.165 0.000 0.846 60 L CB 0.542 42.442 42.059 -0.265 0.000 1.220 60 L HN 0.540 nan 8.230 nan 0.000 0.423 61 L N 6.788 127.953 121.223 -0.097 0.000 2.467 61 L HA 0.220 4.565 4.340 0.008 0.000 0.270 61 L C -1.069 175.764 176.870 -0.061 0.000 1.205 61 L CA -1.333 53.482 54.840 -0.042 0.000 0.828 61 L CB 0.218 42.270 42.059 -0.010 0.000 1.101 61 L HN 0.471 nan 8.230 nan 0.000 0.479 62 P HA -0.149 nan 4.420 nan 0.000 0.218 62 P C 0.567 177.859 177.300 -0.013 0.000 1.148 62 P CA 1.074 64.166 63.100 -0.014 0.000 0.822 62 P CB -0.040 31.656 31.700 -0.006 0.000 0.784 63 N N -1.129 117.560 118.700 -0.019 0.000 2.421 63 N HA 0.065 4.809 4.740 0.008 0.000 0.201 63 N C 1.242 176.732 175.510 -0.033 0.000 1.198 63 N CA 0.759 53.800 53.050 -0.014 0.000 0.838 63 N CB -1.064 37.421 38.487 -0.004 0.000 1.011 63 N HN 0.207 nan 8.380 nan 0.000 0.463 64 G N -0.109 108.648 108.800 -0.072 0.000 2.253 64 G HA2 -0.282 3.683 3.960 0.008 0.000 0.251 64 G HA3 -0.282 3.683 3.960 0.008 0.000 0.251 64 G C 0.046 174.806 174.900 -0.234 0.000 0.998 64 G CA 0.161 45.185 45.100 -0.126 0.000 0.621 64 G HN 0.410 nan 8.290 nan 0.000 0.524 65 I N 0.830 121.303 120.570 -0.161 0.000 2.754 65 I HA 0.373 4.548 4.170 0.008 0.000 0.285 65 I C 0.379 176.370 176.117 -0.210 0.000 1.166 65 I CA 0.103 61.334 61.300 -0.114 0.000 1.417 65 I CB 0.324 38.287 38.000 -0.062 0.000 1.382 65 I HN -0.004 nan 8.210 nan 0.000 0.588 66 F N 4.391 124.342 119.950 0.002 0.000 2.469 66 F HA 0.527 5.058 4.527 0.007 0.000 0.332 66 F C -0.009 175.838 175.800 0.078 0.000 1.103 66 F CA -0.631 57.390 58.000 0.035 0.000 0.979 66 F CB 1.797 40.796 39.000 -0.003 0.000 1.137 66 F HN -0.006 nan 8.300 nan 0.000 0.463 67 V N 2.317 122.426 119.914 0.325 0.000 2.588 67 V HA 0.423 4.547 4.120 0.008 0.000 0.304 67 V C -1.048 175.217 176.094 0.286 0.000 1.042 67 V CA -0.714 61.778 62.300 0.320 0.000 0.877 67 V CB 1.972 34.013 31.823 0.364 0.000 0.996 67 V HN 0.662 nan 8.190 nan 0.000 0.425 68 E N 3.119 123.437 120.200 0.197 0.000 2.155 68 E HA 0.520 4.875 4.350 0.008 0.000 0.264 68 E C -0.156 176.480 176.600 0.059 0.000 0.886 68 E CA -0.388 56.073 56.400 0.101 0.000 0.752 68 E CB 1.562 31.326 29.700 0.106 0.000 1.133 68 E HN 0.796 nan 8.360 nan 0.000 0.414 69 T N 2.048 116.663 114.554 0.102 0.000 2.897 69 T HA 0.590 4.945 4.350 0.008 0.000 0.294 69 T C -0.119 174.600 174.700 0.031 0.000 1.004 69 T CA -0.787 61.367 62.100 0.090 0.000 1.106 69 T CB 1.052 70.028 68.868 0.180 0.000 0.949 69 T HN 0.282 nan 8.240 nan 0.000 0.520 70 K N 1.333 121.745 120.400 0.020 0.000 2.553 70 K HA 0.626 4.950 4.320 0.008 0.000 0.250 70 K C 0.505 177.234 176.600 0.216 0.000 0.953 70 K CA -0.325 56.006 56.287 0.074 0.000 0.800 70 K CB 1.445 33.875 32.500 -0.116 0.000 1.243 70 K HN 0.708 nan 8.250 nan 0.000 0.435 71 G N 2.698 111.622 108.800 0.206 0.000 2.724 71 G HA2 0.113 4.078 3.960 0.008 0.000 0.217 71 G HA3 0.113 4.078 3.960 0.008 0.000 0.217 71 G C -0.679 174.397 174.900 0.294 0.000 1.251 71 G CA 0.070 45.298 45.100 0.213 0.000 0.867 71 G HN 0.423 nan 8.290 nan 0.000 0.590 72 L N -0.299 121.081 121.223 0.262 0.000 2.307 72 L HA 0.667 5.012 4.340 0.008 0.000 0.282 72 L C -1.570 175.501 176.870 0.335 0.000 1.051 72 L CA -1.061 53.965 54.840 0.309 0.000 0.804 72 L CB 1.634 43.809 42.059 0.194 0.000 1.197 72 L HN 0.256 nan 8.230 nan 0.000 0.431 73 W N 6.267 127.544 121.300 -0.038 0.000 2.483 73 W HA 0.402 5.066 4.660 0.007 0.000 0.291 73 W C -0.292 176.005 176.519 -0.369 0.000 0.997 73 W CA -0.808 56.321 57.345 -0.360 0.000 1.591 73 W CB 0.434 29.326 29.460 -0.946 0.000 1.434 73 W HN 0.521 nan 8.180 nan 0.000 0.420 74 E N 0.911 121.017 120.200 -0.158 0.000 2.428 74 E HA -0.077 4.278 4.350 0.008 0.000 0.257 74 E C 1.242 177.556 176.600 -0.477 0.000 1.197 74 E CA 0.217 56.473 56.400 -0.241 0.000 0.974 74 E CB 0.919 30.565 29.700 -0.090 0.000 0.976 74 E HN 0.288 nan 8.360 nan 0.000 0.463 75 S N 0.838 116.327 115.700 -0.351 0.000 2.382 75 S HA -0.162 4.313 4.470 0.008 0.000 0.228 75 S C 1.085 175.496 174.600 -0.316 0.000 1.027 75 S CA 1.585 59.564 58.200 -0.369 0.000 0.991 75 S CB -0.070 63.073 63.200 -0.096 0.000 0.823 75 S HN 0.385 nan 8.310 nan 0.000 0.469 76 D N 1.117 121.395 120.400 -0.204 0.000 2.078 76 D HA -0.134 4.511 4.640 0.008 0.000 0.193 76 D C 1.680 177.865 176.300 -0.192 0.000 0.990 76 D CA 1.222 55.132 54.000 -0.151 0.000 0.827 76 D CB -0.797 39.947 40.800 -0.093 0.000 0.975 76 D HN 0.394 nan 8.370 nan 0.000 0.451 77 D N 0.835 121.108 120.400 -0.212 0.000 2.116 77 D HA -0.152 4.493 4.640 0.008 0.000 0.193 77 D C 2.204 178.320 176.300 -0.307 0.000 0.998 77 D CA 0.894 54.797 54.000 -0.161 0.000 0.836 77 D CB 0.080 40.843 40.800 -0.061 0.000 0.951 77 D HN 0.179 nan 8.370 nan 0.000 0.449 78 R N 0.462 120.505 120.500 -0.761 0.000 2.075 78 R HA -0.101 4.244 4.340 0.008 0.000 0.230 78 R C 2.518 178.659 176.300 -0.264 0.000 1.140 78 R CA 1.167 56.752 56.100 -0.858 0.000 0.928 78 R CB -0.268 29.179 30.300 -1.422 0.000 0.834 78 R HN 0.185 nan 8.270 nan 0.000 0.429 79 K N 1.046 121.307 120.400 -0.232 0.000 2.034 79 K HA -0.254 4.071 4.320 0.008 0.000 0.214 79 K C 2.197 178.766 176.600 -0.051 0.000 1.051 79 K CA 1.790 58.031 56.287 -0.078 0.000 0.931 79 K CB -0.277 32.174 32.500 -0.081 0.000 0.715 79 K HN 0.139 nan 8.250 nan 0.000 0.446 80 K N 0.540 120.883 120.400 -0.096 0.000 2.074 80 K HA -0.264 4.060 4.320 0.008 0.000 0.209 80 K C 2.219 178.705 176.600 -0.191 0.000 1.048 80 K CA 1.562 57.772 56.287 -0.129 0.000 0.926 80 K CB -0.200 32.205 32.500 -0.159 0.000 0.713 80 K HN 0.299 nan 8.250 nan 0.000 0.444 81 H N 1.131 120.084 119.070 -0.196 0.000 2.253 81 H HA -0.138 4.423 4.556 0.008 0.000 0.296 81 H C 2.221 177.516 175.328 -0.055 0.000 1.074 81 H CA 2.198 58.158 56.048 -0.146 0.000 1.263 81 H CB -0.338 29.499 29.762 0.125 0.000 1.363 81 H HN 0.195 nan 8.280 nan 0.000 0.489 82 L N 0.404 121.739 121.223 0.187 0.000 2.089 82 L HA -0.261 4.083 4.340 0.008 0.000 0.213 82 L C 3.063 179.968 176.870 0.059 0.000 1.079 82 L CA 0.980 55.912 54.840 0.154 0.000 0.758 82 L CB -0.524 41.637 42.059 0.170 0.000 0.891 82 L HN 0.262 nan 8.230 nan 0.000 0.433 83 L N -0.499 120.728 121.223 0.007 0.000 2.017 83 L HA -0.245 4.099 4.340 0.008 0.000 0.208 83 L C 2.505 179.368 176.870 -0.012 0.000 1.073 83 L CA 1.487 56.327 54.840 -0.000 0.000 0.745 83 L CB -0.344 41.707 42.059 -0.014 0.000 0.894 83 L HN 0.213 nan 8.230 nan 0.000 0.432 84 I N -0.668 119.848 120.570 -0.090 0.000 2.335 84 I HA -0.313 3.861 4.170 0.008 0.000 0.251 84 I C 2.683 178.781 176.117 -0.031 0.000 1.129 84 I CA 1.228 62.474 61.300 -0.091 0.000 1.402 84 I CB -0.325 37.492 38.000 -0.305 0.000 1.069 84 I HN 0.211 nan 8.210 nan 0.000 0.424 85 R N 0.695 121.171 120.500 -0.041 0.000 2.057 85 R HA -0.131 4.214 4.340 0.008 0.000 0.229 85 R C 2.233 178.555 176.300 0.037 0.000 1.136 85 R CA 1.479 57.591 56.100 0.020 0.000 0.952 85 R CB -0.405 29.943 30.300 0.080 0.000 0.848 85 R HN 0.404 nan 8.270 nan 0.000 0.430 86 E N 1.057 121.278 120.200 0.035 0.000 2.049 86 E HA -0.259 4.096 4.350 0.008 0.000 0.198 86 E C 2.088 178.685 176.600 -0.004 0.000 1.007 86 E CA 1.498 57.912 56.400 0.022 0.000 0.809 86 E CB -0.085 29.632 29.700 0.028 0.000 0.749 86 E HN 0.399 nan 8.360 nan 0.000 0.450 87 Q N -0.587 119.207 119.800 -0.010 0.000 2.369 87 Q HA -0.028 4.317 4.340 0.008 0.000 0.206 87 Q C 0.340 176.189 176.000 -0.251 0.000 0.963 87 Q CA 0.654 56.397 55.803 -0.101 0.000 0.894 87 Q CB 0.366 29.066 28.738 -0.064 0.000 0.965 87 Q HN 0.344 nan 8.270 nan 0.000 0.475 88 H N -0.388 118.658 119.070 -0.040 0.000 2.511 88 H HA 0.135 4.695 4.556 0.007 0.000 0.228 88 H C -1.939 173.364 175.328 -0.042 0.000 1.424 88 H CA -1.456 54.562 56.048 -0.049 0.000 1.321 88 H CB 1.096 30.810 29.762 -0.080 0.000 1.720 88 H HN 0.129 nan 8.280 nan 0.000 0.512 89 P HA -0.134 nan 4.420 nan 0.000 0.231 89 P C 1.183 178.506 177.300 0.038 0.000 1.158 89 P CA 0.897 64.018 63.100 0.036 0.000 0.763 89 P CB 0.367 32.075 31.700 0.014 0.000 0.805 90 E N 0.030 120.262 120.200 0.053 0.000 2.478 90 E HA 0.014 4.369 4.350 0.008 0.000 0.194 90 E C 0.436 177.065 176.600 0.049 0.000 1.045 90 E CA 0.112 56.540 56.400 0.047 0.000 0.868 90 E CB -0.359 29.372 29.700 0.053 0.000 0.885 90 E HN 0.320 nan 8.360 nan 0.000 0.505 91 L N 1.554 122.801 121.223 0.040 0.000 2.322 91 L HA 0.357 4.702 4.340 0.008 0.000 0.279 91 L C -0.131 176.772 176.870 0.055 0.000 1.036 91 L CA -0.827 54.027 54.840 0.023 0.000 0.807 91 L CB 1.382 43.356 42.059 -0.141 0.000 1.226 91 L HN -0.151 nan 8.230 nan 0.000 0.433 92 D N 3.849 124.338 120.400 0.147 0.000 2.454 92 D HA 0.419 5.064 4.640 0.008 0.000 0.225 92 D C -0.728 175.685 176.300 0.188 0.000 1.081 92 D CA -0.157 53.908 54.000 0.109 0.000 0.864 92 D CB 0.798 41.631 40.800 0.055 0.000 1.040 92 D HN 0.265 nan 8.370 nan 0.000 0.517 93 I N 4.357 124.994 120.570 0.113 0.000 2.382 93 I HA 0.367 4.541 4.170 0.008 0.000 0.286 93 I C 0.472 176.687 176.117 0.164 0.000 1.002 93 I CA -0.694 60.705 61.300 0.164 0.000 1.135 93 I CB 1.284 39.342 38.000 0.097 0.000 1.288 93 I HN 0.018 nan 8.210 nan 0.000 0.448 94 R N 6.250 126.815 120.500 0.107 0.000 2.832 94 R HA 0.766 5.111 4.340 0.008 0.000 0.271 94 R C -0.991 175.384 176.300 0.126 0.000 0.996 94 R CA -1.038 55.074 56.100 0.020 0.000 0.977 94 R CB 2.556 32.621 30.300 -0.392 0.000 1.168 94 R HN 0.468 nan 8.270 nan 0.000 0.482 95 I N 1.318 121.917 120.570 0.048 0.000 2.433 95 I HA 0.295 4.469 4.170 0.008 0.000 0.292 95 I C -0.570 175.430 176.117 -0.195 0.000 1.001 95 I CA -1.080 60.091 61.300 -0.216 0.000 1.119 95 I CB 2.223 39.730 38.000 -0.822 0.000 1.289 95 I HN 0.157 nan 8.210 nan 0.000 0.438 96 V N 6.768 126.587 119.914 -0.159 0.000 2.370 96 V HA 0.415 4.540 4.120 0.008 0.000 0.283 96 V C -0.258 175.756 176.094 -0.134 0.000 1.023 96 V CA -0.324 61.927 62.300 -0.082 0.000 0.857 96 V CB 1.176 32.995 31.823 -0.007 0.000 0.985 96 V HN 0.428 nan 8.190 nan 0.000 0.443 97 F N 1.850 121.832 119.950 0.052 0.000 2.497 97 F HA 0.338 4.869 4.527 0.007 0.000 0.331 97 F C 1.572 177.396 175.800 0.039 0.000 1.060 97 F CA -0.444 57.575 58.000 0.032 0.000 0.989 97 F CB 2.179 41.209 39.000 0.050 0.000 1.245 97 F HN 0.468 nan 8.300 nan 0.000 0.486 98 S N -0.430 115.434 115.700 0.273 0.000 2.421 98 S HA -0.053 4.422 4.470 0.008 0.000 0.224 98 S C 0.480 175.134 174.600 0.089 0.000 1.035 98 S CA 0.418 58.700 58.200 0.136 0.000 0.953 98 S CB 0.205 63.468 63.200 0.105 0.000 0.810 98 S HN 0.431 nan 8.310 nan 0.000 0.497 99 S N 1.293 117.026 115.700 0.054 0.000 2.381 99 S HA 0.249 4.724 4.470 0.008 0.000 0.193 99 S C 0.794 175.268 174.600 -0.210 0.000 1.287 99 S CA -0.266 57.898 58.200 -0.061 0.000 1.199 99 S CB 0.430 63.556 63.200 -0.123 0.000 1.214 99 S HN 0.294 nan 8.310 nan 0.000 0.444 100 S N 3.442 119.091 115.700 -0.085 0.000 2.493 100 S HA -0.080 4.395 4.470 0.008 0.000 0.243 100 S C 1.610 176.047 174.600 -0.272 0.000 0.991 100 S CA 0.426 58.479 58.200 -0.245 0.000 0.957 100 S CB -0.319 62.991 63.200 0.184 0.000 0.756 100 S HN 0.748 nan 8.310 nan 0.000 0.521 101 R N 0.899 121.281 120.500 -0.198 0.000 2.240 101 R HA 0.094 4.438 4.340 0.008 0.000 0.203 101 R C 0.268 176.393 176.300 -0.292 0.000 1.011 101 R CA 0.535 56.530 56.100 -0.175 0.000 1.007 101 R CB -0.583 29.660 30.300 -0.095 0.000 0.911 101 R HN 0.371 nan 8.270 nan 0.000 0.468 102 T N 2.443 116.700 114.554 -0.495 0.000 2.946 102 T HA -0.015 4.340 4.350 0.008 0.000 0.312 102 T C 0.416 174.723 174.700 -0.656 0.000 1.066 102 T CA 0.505 62.213 62.100 -0.653 0.000 1.138 102 T CB 0.653 68.891 68.868 -1.051 0.000 1.014 102 T HN -0.099 nan 8.240 nan 0.000 0.544 103 K N 3.427 123.603 120.400 -0.373 0.000 2.205 103 K HA 0.272 4.596 4.320 0.008 0.000 0.279 103 K C 1.540 178.067 176.600 -0.121 0.000 1.027 103 K CA -0.422 55.751 56.287 -0.190 0.000 0.932 103 K CB 1.202 33.648 32.500 -0.090 0.000 1.032 103 K HN 0.503 nan 8.250 nan 0.000 0.466 104 L N 1.703 122.903 121.223 -0.039 0.000 1.991 104 L HA -0.239 4.106 4.340 0.008 0.000 0.221 104 L C 0.287 176.928 176.870 -0.381 0.000 1.079 104 L CA 1.827 56.563 54.840 -0.172 0.000 0.778 104 L CB -0.369 41.508 42.059 -0.305 0.000 0.893 104 L HN 0.472 nan 8.230 nan 0.000 0.437 105 Y N -1.111 119.193 120.300 0.006 0.000 2.477 105 Y HA 0.301 4.856 4.550 0.008 0.000 0.347 105 Y C 0.136 176.029 175.900 -0.013 0.000 0.981 105 Y CA -1.965 56.131 58.100 -0.007 0.000 1.033 105 Y CB 1.007 39.454 38.460 -0.021 0.000 1.245 105 Y HN -0.108 nan 8.280 nan 0.000 0.455 106 K N 1.484 121.981 120.400 0.162 0.000 2.504 106 K HA 0.147 4.471 4.320 0.008 0.000 0.278 106 K C 0.954 177.590 176.600 0.060 0.000 1.025 106 K CA 1.645 57.975 56.287 0.072 0.000 1.093 106 K CB -0.190 32.341 32.500 0.052 0.000 0.873 106 K HN 1.048 nan 8.250 nan 0.000 0.483 107 G N 2.290 111.110 108.800 0.034 0.000 2.258 107 G HA2 -0.291 3.674 3.960 0.008 0.000 0.233 107 G HA3 -0.291 3.674 3.960 0.008 0.000 0.233 107 G C 0.191 175.112 174.900 0.034 0.000 1.006 107 G CA 0.438 45.554 45.100 0.027 0.000 0.620 107 G HN 0.870 nan 8.290 nan 0.000 0.511 108 S N 1.827 117.559 115.700 0.053 0.000 2.579 108 S HA 0.504 4.978 4.470 0.008 0.000 0.275 108 S C -0.227 174.391 174.600 0.031 0.000 1.345 108 S CA -0.039 58.195 58.200 0.056 0.000 1.031 108 S CB 1.420 64.670 63.200 0.084 0.000 0.892 108 S HN 0.249 nan 8.310 nan 0.000 0.529 109 P HA 0.148 nan 4.420 nan 0.000 0.251 109 P C -0.225 177.093 177.300 0.030 0.000 1.223 109 P CA 0.186 63.303 63.100 0.027 0.000 0.796 109 P CB -0.010 31.709 31.700 0.032 0.000 1.068 110 T N 0.779 115.356 114.554 0.040 0.000 2.795 110 T HA 0.374 4.729 4.350 0.008 0.000 0.282 110 T C 0.491 175.211 174.700 0.034 0.000 0.980 110 T CA -0.291 61.843 62.100 0.056 0.000 1.012 110 T CB 1.346 70.270 68.868 0.095 0.000 0.936 110 T HN 0.069 nan 8.240 nan 0.000 0.457 111 S N 2.646 118.365 115.700 0.032 0.000 2.730 111 S HA 0.405 4.879 4.470 0.008 0.000 0.284 111 S C 0.955 175.625 174.600 0.117 0.000 1.153 111 S CA -0.902 57.288 58.200 -0.016 0.000 0.995 111 S CB 0.522 63.669 63.200 -0.088 0.000 1.058 111 S HN 0.713 nan 8.310 nan 0.000 0.552 112 Y N 0.261 120.421 120.300 -0.233 0.000 2.181 112 Y HA -0.068 4.487 4.550 0.007 0.000 0.288 112 Y C 2.786 178.514 175.900 -0.286 0.000 1.146 112 Y CA 0.449 58.389 58.100 -0.267 0.000 1.164 112 Y CB -0.800 37.039 38.460 -1.034 0.000 0.982 112 Y HN 0.885 nan 8.280 nan 0.000 0.515 113 G N 0.335 108.953 108.800 -0.303 0.000 2.453 113 G HA2 -0.267 3.698 3.960 0.008 0.000 0.215 113 G HA3 -0.267 3.698 3.960 0.008 0.000 0.215 113 G C 1.221 176.022 174.900 -0.166 0.000 1.201 113 G CA 1.229 45.972 45.100 -0.595 0.000 0.784 113 G HN 0.387 nan 8.290 nan 0.000 0.545 114 E N -0.264 119.960 120.200 0.040 0.000 2.049 114 E HA -0.188 4.167 4.350 0.008 0.000 0.198 114 E C 2.087 178.792 176.600 0.175 0.000 1.007 114 E CA 1.239 57.716 56.400 0.128 0.000 0.809 114 E CB -0.379 29.393 29.700 0.119 0.000 0.749 114 E HN 0.421 nan 8.360 nan 0.000 0.450 115 F N 0.973 120.961 119.950 0.064 0.000 2.192 115 F HA -0.292 4.240 4.527 0.008 0.000 0.301 115 F C 2.039 177.901 175.800 0.104 0.000 1.079 115 F CA 1.131 59.176 58.000 0.076 0.000 1.303 115 F CB -0.177 38.827 39.000 0.007 0.000 1.024 115 F HN 0.065 nan 8.300 nan 0.000 0.494 116 C N 0.780 120.197 119.300 0.195 0.000 2.466 116 C HA -0.113 4.351 4.460 0.008 0.000 0.278 116 C C 2.602 177.703 174.990 0.186 0.000 1.288 116 C CA 1.294 60.399 59.018 0.146 0.000 1.722 116 C CB -1.053 26.691 27.740 0.008 0.000 2.017 116 C HN 0.552 nan 8.230 nan 0.000 0.488 117 E N 0.863 121.207 120.200 0.240 0.000 2.051 117 E HA -0.246 4.109 4.350 0.008 0.000 0.192 117 E C 2.112 178.797 176.600 0.141 0.000 0.991 117 E CA 1.015 57.561 56.400 0.243 0.000 0.799 117 E CB -0.238 29.606 29.700 0.239 0.000 0.748 117 E HN 0.550 nan 8.360 nan 0.000 0.449 118 K N 0.423 120.891 120.400 0.113 0.000 2.015 118 K HA -0.196 4.129 4.320 0.008 0.000 0.216 118 K C 1.385 178.003 176.600 0.030 0.000 1.052 118 K CA 1.739 58.069 56.287 0.072 0.000 0.937 118 K CB -0.157 32.404 32.500 0.101 0.000 0.719 118 K HN 0.233 nan 8.250 nan 0.000 0.446 119 H N -1.131 117.810 119.070 -0.215 0.000 2.567 119 H HA 0.226 4.786 4.556 0.007 0.000 0.294 119 H C 0.297 175.599 175.328 -0.043 0.000 1.050 119 H CA 0.298 56.251 56.048 -0.159 0.000 1.168 119 H CB 0.119 29.721 29.762 -0.266 0.000 1.422 119 H HN 0.475 nan 8.280 nan 0.000 0.562 120 G N 1.381 110.249 108.800 0.113 0.000 2.370 120 G HA2 -0.273 3.692 3.960 0.008 0.000 0.293 120 G HA3 -0.273 3.692 3.960 0.008 0.000 0.293 120 G C -0.174 174.805 174.900 0.132 0.000 0.992 120 G CA 0.072 45.239 45.100 0.111 0.000 1.247 120 G HN 0.455 nan 8.290 nan 0.000 0.505 121 I N 0.154 120.831 120.570 0.178 0.000 2.378 121 I HA 0.287 4.462 4.170 0.008 0.000 0.291 121 I C 0.558 176.832 176.117 0.260 0.000 0.992 121 I CA -0.865 60.545 61.300 0.183 0.000 1.154 121 I CB 1.687 39.770 38.000 0.140 0.000 1.315 121 I HN 0.063 nan 8.210 nan 0.000 0.448 122 K N 6.906 127.384 120.400 0.130 0.000 2.339 122 K HA 0.437 4.762 4.320 0.008 0.000 0.286 122 K C -0.831 175.923 176.600 0.257 0.000 1.050 122 K CA -0.019 56.316 56.287 0.079 0.000 0.956 122 K CB 0.652 33.010 32.500 -0.238 0.000 0.990 122 K HN 0.429 nan 8.250 nan 0.000 0.475 123 F N 0.049 120.169 119.950 0.284 0.000 2.664 123 F HA 0.853 5.384 4.527 0.006 0.000 0.317 123 F C -1.133 174.869 175.800 0.337 0.000 1.108 123 F CA -1.193 56.976 58.000 0.282 0.000 0.957 123 F CB 1.354 40.430 39.000 0.127 0.000 1.365 123 F HN 0.458 nan 8.300 nan 0.000 0.475 124 A N 0.763 123.774 122.820 0.320 0.000 2.599 124 A HA 0.645 4.970 4.320 0.008 0.000 0.290 124 A C -2.267 175.418 177.584 0.167 0.000 1.101 124 A CA -0.858 51.194 52.037 0.026 0.000 0.674 124 A CB 1.372 20.104 19.000 -0.447 0.000 1.277 124 A HN 0.729 nan 8.150 nan 0.000 0.419 125 D N 1.150 121.603 120.400 0.088 0.000 2.185 125 D HA 0.563 5.208 4.640 0.008 0.000 0.247 125 D C 0.398 176.706 176.300 0.013 0.000 1.027 125 D CA -0.061 54.007 54.000 0.113 0.000 0.861 125 D CB 1.452 42.319 40.800 0.112 0.000 1.202 125 D HN 0.591 nan 8.370 nan 0.000 0.453 126 K N -0.365 120.057 120.400 0.037 0.000 7.118 126 K HA -0.219 4.106 4.320 0.008 0.000 0.461 126 K C -0.185 176.389 176.600 -0.045 0.000 0.407 126 K CA 1.218 57.506 56.287 0.002 0.000 1.885 126 K CB -0.827 31.668 32.500 -0.008 0.000 0.873 126 K HN 0.308 nan 8.250 nan 0.000 0.809 127 L N 0.312 121.474 121.223 -0.102 0.000 2.424 127 L HA 0.484 4.829 4.340 0.008 0.000 0.258 127 L C 0.112 176.825 176.870 -0.261 0.000 0.995 127 L CA -0.714 54.033 54.840 -0.154 0.000 0.821 127 L CB 1.442 43.416 42.059 -0.142 0.000 1.383 127 L HN 0.101 nan 8.230 nan 0.000 0.410 128 I N 3.604 124.010 120.570 -0.274 0.000 2.662 128 I HA 0.023 4.198 4.170 0.008 0.000 0.285 128 I C -1.730 174.109 176.117 -0.463 0.000 1.161 128 I CA -1.119 59.955 61.300 -0.377 0.000 1.415 128 I CB 0.279 38.167 38.000 -0.186 0.000 1.385 128 I HN 0.285 nan 8.210 nan 0.000 0.552 129 P HA -0.007 nan 4.420 nan 0.000 0.265 129 P C 0.427 177.526 177.300 -0.336 0.000 1.193 129 P CA 0.030 62.746 63.100 -0.639 0.000 0.765 129 P CB 0.977 32.067 31.700 -1.017 0.000 0.823 130 A N 4.009 126.714 122.820 -0.193 0.000 1.917 130 A HA -0.242 4.082 4.320 0.008 0.000 0.219 130 A C 1.912 179.486 177.584 -0.018 0.000 1.182 130 A CA 1.508 53.493 52.037 -0.087 0.000 0.633 130 A CB -0.864 18.094 19.000 -0.071 0.000 0.819 130 A HN 0.530 nan 8.150 nan 0.000 0.448 131 E N -0.423 119.769 120.200 -0.013 0.000 2.048 131 E HA -0.265 4.090 4.350 0.008 0.000 0.202 131 E C 1.759 178.493 176.600 0.222 0.000 1.021 131 E CA 1.554 58.011 56.400 0.094 0.000 0.825 131 E CB -0.729 29.046 29.700 0.125 0.000 0.756 131 E HN 0.847 nan 8.360 nan 0.000 0.454 132 W N 1.139 122.418 121.300 -0.035 0.000 2.304 132 W HA -0.149 4.515 4.660 0.005 0.000 0.315 132 W C 2.501 179.001 176.519 -0.031 0.000 1.233 132 W CA 0.650 57.977 57.345 -0.030 0.000 1.261 132 W CB -1.340 28.100 29.460 -0.034 0.000 1.150 132 W HN 0.071 nan 8.180 nan 0.000 0.494 133 I N 0.131 120.823 120.570 0.204 0.000 2.208 133 I HA -0.300 3.875 4.170 0.008 0.000 0.245 133 I C 1.981 178.136 176.117 0.063 0.000 1.097 133 I CA 1.609 62.964 61.300 0.093 0.000 1.363 133 I CB -0.824 37.194 38.000 0.030 0.000 1.051 133 I HN -0.053 nan 8.210 nan 0.000 0.413 134 K N 0.931 121.368 120.400 0.062 0.000 2.525 134 K HA 0.045 4.369 4.320 0.008 0.000 0.192 134 K C 0.216 176.842 176.600 0.042 0.000 1.029 134 K CA 0.173 56.484 56.287 0.041 0.000 1.029 134 K CB -0.096 32.423 32.500 0.031 0.000 0.814 134 K HN 0.413 nan 8.250 nan 0.000 0.503 135 E N 2.469 122.702 120.200 0.056 0.000 2.373 135 E HA 0.042 4.397 4.350 0.008 0.000 0.267 135 E C -2.303 174.308 176.600 0.018 0.000 1.032 135 E CA -1.973 54.449 56.400 0.035 0.000 0.889 135 E CB 0.452 30.168 29.700 0.027 0.000 0.984 135 E HN 0.030 nan 8.360 nan 0.000 0.425 136 P HA -0.091 nan 4.420 nan 0.000 0.263 136 P C -0.455 176.848 177.300 0.005 0.000 1.195 136 P CA 0.333 63.438 63.100 0.008 0.000 0.762 136 P CB 0.461 32.165 31.700 0.007 0.000 0.799 137 K N 4.260 124.664 120.400 0.007 0.000 2.559 137 K HA -0.037 4.287 4.320 0.008 0.000 0.279 137 K C 0.258 176.865 176.600 0.011 0.000 0.967 137 K CA 0.366 56.658 56.287 0.008 0.000 1.000 137 K CB 0.249 32.756 32.500 0.012 0.000 0.890 137 K HN 0.552 nan 8.250 nan 0.000 0.501 138 K N 2.376 122.785 120.400 0.015 0.000 2.525 138 K HA 0.250 4.575 4.320 0.008 0.000 0.254 138 K C -1.090 175.534 176.600 0.040 0.000 0.934 138 K CA -1.076 55.225 56.287 0.022 0.000 0.802 138 K CB 1.522 34.031 32.500 0.015 0.000 1.295 138 K HN 0.302 nan 8.250 nan 0.000 0.433 139 E N 1.624 121.855 120.200 0.052 0.000 2.442 139 E HA 0.066 4.421 4.350 0.008 0.000 0.262 139 E C -0.497 176.150 176.600 0.077 0.000 1.004 139 E CA -0.105 56.344 56.400 0.082 0.000 0.928 139 E CB 1.259 31.005 29.700 0.077 0.000 0.937 139 E HN 0.398 nan 8.360 nan 0.000 0.446 140 V N 5.727 125.710 119.914 0.114 0.000 2.407 140 V HA 0.186 4.310 4.120 0.008 0.000 0.291 140 V C -2.028 174.014 176.094 -0.086 0.000 1.018 140 V CA -1.614 60.656 62.300 -0.049 0.000 0.842 140 V CB 1.743 33.389 31.823 -0.294 0.000 0.996 140 V HN 0.517 nan 8.190 nan 0.000 0.426 141 P HA 0.097 nan 4.420 nan 0.000 0.252 141 P C 0.643 177.908 177.300 -0.058 0.000 1.694 141 P CA 0.075 63.175 63.100 0.001 0.000 1.163 141 P CB -0.043 31.665 31.700 0.015 0.000 1.934 142 F N 1.561 121.554 119.950 0.071 0.000 2.171 142 F HA -0.176 4.355 4.527 0.008 0.000 0.300 142 F C 2.019 177.848 175.800 0.049 0.000 1.090 142 F CA 1.539 59.579 58.000 0.066 0.000 1.293 142 F CB -0.744 38.289 39.000 0.055 0.000 1.013 142 F HN 0.181 nan 8.300 nan 0.000 0.486 143 D N 0.024 120.550 120.400 0.209 0.000 2.182 143 D HA -0.161 4.483 4.640 0.008 0.000 0.201 143 D C 2.095 178.446 176.300 0.085 0.000 0.986 143 D CA 0.855 54.931 54.000 0.128 0.000 0.847 143 D CB -0.411 40.451 40.800 0.103 0.000 0.942 143 D HN 0.277 nan 8.370 nan 0.000 0.467 144 R N 0.119 120.658 120.500 0.066 0.000 2.193 144 R HA 0.141 4.485 4.340 0.008 0.000 0.213 144 R C 1.248 177.565 176.300 0.028 0.000 1.055 144 R CA 0.076 56.207 56.100 0.053 0.000 0.995 144 R CB -0.144 30.191 30.300 0.058 0.000 0.893 144 R HN 0.271 nan 8.270 nan 0.000 0.459 145 L N 0.664 121.892 121.223 0.008 0.000 2.448 145 L HA 0.295 4.639 4.340 0.008 0.000 0.258 145 L C 0.106 176.997 176.870 0.035 0.000 1.104 145 L CA -0.521 54.309 54.840 -0.016 0.000 0.800 145 L CB 0.685 42.714 42.059 -0.049 0.000 1.241 145 L HN -0.218 nan 8.230 nan 0.000 0.472 146 K N 1.353 121.768 120.400 0.024 0.000 2.545 146 K HA 0.337 4.661 4.320 0.008 0.000 0.252 146 K C -1.046 175.582 176.600 0.046 0.000 0.948 146 K CA -0.763 55.547 56.287 0.040 0.000 0.827 146 K CB 2.065 34.581 32.500 0.027 0.000 1.128 146 K HN 0.494 nan 8.250 nan 0.000 0.429 147 R N 2.157 122.696 120.500 0.065 0.000 2.637 147 R HA 0.202 4.547 4.340 0.008 0.000 0.269 147 R C -0.154 176.169 176.300 0.038 0.000 1.089 147 R CA -0.568 55.571 56.100 0.065 0.000 1.177 147 R CB 0.612 30.959 30.300 0.078 0.000 1.091 147 R HN 0.536 nan 8.270 nan 0.000 0.540 148 K N 0.000 120.417 120.400 0.029 0.000 2.780 148 K HA 0.000 4.325 4.320 0.008 0.000 0.191 148 K CA 0.000 56.296 56.287 0.015 0.000 0.838 148 K CB 0.000 32.502 32.500 0.003 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543