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 1bbr_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 17 V N 5.991 125.909 119.914 0.007 0.000 2.407 17 V HA 0.405 4.525 4.120 0.000 0.000 0.278 17 V C 0.681 176.790 176.094 0.026 0.000 1.037 17 V CA -0.159 62.147 62.300 0.011 0.000 0.900 17 V CB 1.164 32.996 31.823 0.014 0.000 0.983 17 V HN 0.868 nan 8.190 nan 0.000 0.459 18 E N 1.829 122.038 120.200 0.016 0.000 2.694 18 E HA -0.162 4.188 4.350 0.000 0.000 0.272 18 E C 0.423 177.035 176.600 0.020 0.000 1.040 18 E CA 1.009 57.419 56.400 0.016 0.000 0.809 18 E CB -1.232 28.481 29.700 0.021 0.000 1.389 18 E HN 0.978 nan 8.360 nan 0.000 0.413 19 G N -0.008 108.798 108.800 0.010 0.000 2.753 19 G HA2 0.658 4.618 3.960 0.000 0.000 0.285 19 G HA3 0.658 4.618 3.960 0.000 0.000 0.285 19 G C -0.040 174.854 174.900 -0.010 0.000 1.344 19 G CA -0.242 44.860 45.100 0.004 0.000 1.050 19 G HN 0.097 nan 8.290 nan 0.000 0.532 20 Q N -0.607 119.182 119.800 -0.019 0.000 2.528 20 Q HA 0.400 4.740 4.340 0.000 0.000 0.289 20 Q C -1.564 174.413 176.000 -0.039 0.000 1.091 20 Q CA -0.935 54.855 55.803 -0.020 0.000 0.797 20 Q CB 1.839 30.572 28.738 -0.010 0.000 1.466 20 Q HN 0.319 nan 8.270 nan 0.000 0.436 21 D N 1.115 121.496 120.400 -0.031 0.000 2.455 21 D HA 0.311 4.951 4.640 0.000 0.000 0.241 21 D C -0.437 175.849 176.300 -0.023 0.000 1.138 21 D CA 0.326 54.300 54.000 -0.042 0.000 0.877 21 D CB 1.020 41.814 40.800 -0.010 0.000 1.187 21 D HN 0.631 nan 8.370 nan 0.000 0.451 22 A N 2.730 125.527 122.820 -0.039 0.000 2.340 22 A HA 0.227 4.548 4.320 0.000 0.000 0.268 22 A C 0.496 178.168 177.584 0.147 0.000 1.100 22 A CA -0.484 51.557 52.037 0.008 0.000 0.803 22 A CB 0.372 19.336 19.000 -0.059 0.000 1.043 22 A HN 0.527 nan 8.150 nan 0.000 0.488 23 E N -0.079 120.147 120.200 0.044 0.000 2.408 23 E HA 0.300 4.650 4.350 0.000 0.000 0.259 23 E C 0.271 176.828 176.600 -0.072 0.000 1.110 23 E CA -0.147 56.249 56.400 -0.006 0.000 0.929 23 E CB 0.806 30.482 29.700 -0.041 0.000 0.971 23 E HN 0.628 nan 8.360 nan 0.000 0.438 24 V N 0.127 119.905 119.914 -0.227 0.000 2.715 24 V HA 0.423 4.543 4.120 0.000 0.000 0.299 24 V C 1.018 177.040 176.094 -0.119 0.000 1.054 24 V CA 0.130 62.217 62.300 -0.355 0.000 1.077 24 V CB 0.528 32.118 31.823 -0.389 0.000 0.972 24 V HN 0.899 nan 8.190 nan 0.000 0.484 25 G N 2.640 111.408 108.800 -0.053 0.000 2.198 25 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 25 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 25 G C 0.272 175.037 174.900 -0.224 0.000 1.025 25 G CA 0.669 45.728 45.100 -0.068 0.000 0.769 25 G HN 1.507 nan 8.290 nan 0.000 0.507 26 L N 0.471 121.553 121.223 -0.235 0.000 2.156 26 L HA 0.446 4.787 4.340 0.000 0.000 0.208 26 L C 1.715 178.248 176.870 -0.561 0.000 1.095 26 L CA 2.424 57.076 54.840 -0.312 0.000 0.770 26 L CB 0.329 42.261 42.059 -0.211 0.000 0.914 26 L HN 0.766 nan 8.230 nan 0.000 0.439 27 S N -0.198 115.116 115.700 -0.643 0.000 2.293 27 S HA 0.402 4.872 4.470 0.000 0.000 0.154 27 S C -2.028 171.952 174.600 -1.033 0.000 1.602 27 S CA -0.846 56.702 58.200 -1.088 0.000 1.260 27 S CB 0.425 63.269 63.200 -0.594 0.000 1.270 27 S HN 0.186 nan 8.310 nan 0.000 0.416 28 P HA 0.096 nan 4.420 nan 0.000 0.242 28 P C 0.453 177.610 177.300 -0.238 0.000 1.197 28 P CA 0.218 63.021 63.100 -0.495 0.000 0.765 28 P CB -0.479 31.016 31.700 -0.343 0.000 0.936 29 W N -1.107 120.227 121.300 0.057 0.000 3.220 29 W HA 0.448 5.109 4.660 0.000 0.000 0.328 29 W C 0.585 177.158 176.519 0.090 0.000 1.205 29 W CA -0.611 56.779 57.345 0.074 0.000 1.773 29 W CB -1.187 28.311 29.460 0.063 0.000 1.086 29 W HN -0.168 nan 8.180 nan 0.000 0.622 30 Q N 2.402 122.242 119.800 0.067 0.000 2.289 30 Q HA 0.318 4.658 4.340 0.000 0.000 0.273 30 Q C -0.754 175.392 176.000 0.244 0.000 1.029 30 Q CA 0.285 56.181 55.803 0.155 0.000 0.896 30 Q CB 0.844 29.582 28.738 -0.000 0.000 1.182 30 Q HN 0.114 nan 8.270 nan 0.000 0.385 31 V N 5.470 125.558 119.914 0.290 0.000 2.769 31 V HA 0.460 4.580 4.120 0.000 0.000 0.312 31 V C -0.407 175.879 176.094 0.321 0.000 1.061 31 V CA -0.913 61.549 62.300 0.270 0.000 0.931 31 V CB 1.973 33.926 31.823 0.215 0.000 1.010 31 V HN 0.921 nan 8.190 nan 0.000 0.433 32 M N 4.709 124.458 119.600 0.248 0.000 2.205 32 M HA 0.553 5.033 4.480 0.000 0.000 0.344 32 M C -1.621 174.793 176.300 0.190 0.000 1.085 32 M CA -0.542 54.873 55.300 0.192 0.000 1.001 32 M CB 1.074 33.668 32.600 -0.009 0.000 1.626 32 M HN 0.503 nan 8.290 nan 0.000 0.442 33 L N 5.643 126.965 121.223 0.165 0.000 2.264 33 L HA 0.478 4.818 4.340 0.000 0.000 0.289 33 L C -1.261 175.681 176.870 0.121 0.000 1.044 33 L CA -0.264 54.658 54.840 0.136 0.000 0.807 33 L CB 0.904 43.011 42.059 0.081 0.000 1.192 33 L HN 0.692 nan 8.230 nan 0.000 0.425 34 F N 3.086 123.031 119.950 -0.008 0.000 2.532 34 F HA 0.497 5.024 4.527 0.000 0.000 0.321 34 F C 0.660 176.452 175.800 -0.012 0.000 1.089 34 F CA -0.486 57.502 58.000 -0.020 0.000 0.926 34 F CB 1.966 40.945 39.000 -0.036 0.000 1.168 34 F HN 0.409 nan 8.300 nan 0.000 0.459 35 R N 0.440 120.952 120.500 0.020 0.000 2.716 35 R HA 0.388 4.728 4.340 0.000 0.000 0.202 35 R C -0.385 176.013 176.300 0.163 0.000 1.114 35 R CA -0.252 55.880 56.100 0.053 0.000 1.084 35 R CB 0.363 30.645 30.300 -0.029 0.000 1.282 35 R HN 0.703 nan 8.270 nan 0.000 0.506 36 S N 2.903 118.630 115.700 0.045 0.000 2.481 36 S HA 0.125 4.595 4.470 0.000 0.000 0.282 36 S C -1.659 172.950 174.600 0.015 0.000 1.243 36 S CA -1.225 56.992 58.200 0.029 0.000 1.078 36 S CB 0.308 63.518 63.200 0.017 0.000 0.916 36 S HN 0.422 nan 8.310 nan 0.000 0.495 37 P HA 0.068 nan 4.420 nan 0.000 0.285 37 P C 0.083 177.409 177.300 0.044 0.000 1.282 37 P CA -0.359 62.753 63.100 0.020 0.000 0.778 37 P CB 0.407 32.111 31.700 0.007 0.000 1.222 38 Q N -1.507 118.334 119.800 0.069 0.000 2.225 38 Q HA 0.088 4.428 4.340 0.000 0.000 0.222 38 Q C 0.124 176.170 176.000 0.076 0.000 0.887 38 Q CA -0.186 55.722 55.803 0.175 0.000 0.958 38 Q CB -0.570 28.282 28.738 0.190 0.000 1.058 38 Q HN 0.464 nan 8.270 nan 0.000 0.459 39 E N 0.423 120.527 120.200 -0.159 0.000 2.343 39 E HA 0.197 4.547 4.350 0.000 0.000 0.269 39 E C -0.661 175.389 176.600 -0.916 0.000 1.047 39 E CA -0.887 55.273 56.400 -0.400 0.000 0.874 39 E CB 1.237 30.821 29.700 -0.193 0.000 1.033 39 E HN 0.396 nan 8.360 nan 0.000 0.409 40 L N 3.893 124.558 121.223 -0.930 0.000 2.410 40 L HA 0.064 4.404 4.340 0.000 0.000 0.273 40 L C -0.051 176.592 176.870 -0.377 0.000 1.152 40 L CA -0.201 54.130 54.840 -0.848 0.000 0.855 40 L CB 0.351 42.132 42.059 -0.464 0.000 1.129 40 L HN 0.775 nan 8.230 nan 0.000 0.463 41 L N 4.752 125.813 121.223 -0.270 0.000 2.445 41 L HA 0.256 4.596 4.340 0.000 0.000 0.207 41 L C 0.383 177.235 176.870 -0.029 0.000 1.053 41 L CA 0.105 54.878 54.840 -0.112 0.000 0.841 41 L CB 0.486 42.490 42.059 -0.090 0.000 1.074 41 L HN 0.648 nan 8.230 nan 0.000 0.479 42 c N -1.971 116.632 118.600 0.005 0.000 3.272 42 c HA 0.626 5.196 4.570 0.000 0.000 0.363 42 c C 0.257 174.430 174.090 0.139 0.000 1.514 42 c CA -0.930 55.437 56.329 0.063 0.000 1.185 42 c CB 0.942 43.462 42.510 0.017 0.000 1.716 42 c HN 0.395 nan 8.230 nan 0.000 0.440 43 G N -0.172 108.729 108.800 0.169 0.000 2.552 43 G HA2 0.918 4.878 3.960 0.000 0.000 0.318 43 G HA3 0.918 4.878 3.960 0.000 0.000 0.318 43 G C -0.754 174.264 174.900 0.197 0.000 1.240 43 G CA 0.355 45.601 45.100 0.244 0.000 1.002 43 G HN 1.747 nan 8.290 nan 0.000 0.493 44 A N -1.102 121.852 122.820 0.223 0.000 2.483 44 A HA 0.830 5.150 4.320 0.000 0.000 0.294 44 A C -0.467 177.259 177.584 0.237 0.000 1.077 44 A CA 0.196 52.355 52.037 0.205 0.000 0.633 44 A CB 0.869 19.978 19.000 0.181 0.000 1.318 44 A HN 2.168 nan 8.150 nan 0.000 0.455 45 S N -0.472 115.366 115.700 0.231 0.000 2.579 45 S HA 0.742 5.212 4.470 0.000 0.000 0.272 45 S C -1.269 173.473 174.600 0.236 0.000 1.141 45 S CA -0.705 57.653 58.200 0.263 0.000 0.843 45 S CB 1.511 64.865 63.200 0.257 0.000 1.122 45 S HN 1.129 nan 8.310 nan 0.000 0.468 46 L N 2.847 124.225 121.223 0.258 0.000 2.255 46 L HA 0.458 4.798 4.340 0.000 0.000 0.289 46 L C 0.531 177.509 176.870 0.179 0.000 1.046 46 L CA -0.589 54.384 54.840 0.222 0.000 0.816 46 L CB 0.893 43.093 42.059 0.235 0.000 1.197 46 L HN 0.944 nan 8.230 nan 0.000 0.427 47 I N 0.882 121.548 120.570 0.160 0.000 3.956 47 I HA 0.214 4.384 4.170 0.000 0.000 0.333 47 I C 0.556 176.730 176.117 0.095 0.000 1.302 47 I CA -0.025 61.334 61.300 0.099 0.000 1.122 47 I CB 0.458 38.509 38.000 0.085 0.000 1.013 47 I HN 0.543 nan 8.210 nan 0.000 0.405 48 S N 0.599 116.381 115.700 0.137 0.000 2.671 48 S HA 0.111 4.581 4.470 0.000 0.000 0.270 48 S C -0.268 174.400 174.600 0.114 0.000 1.166 48 S CA -0.053 58.219 58.200 0.120 0.000 0.868 48 S CB 0.619 63.922 63.200 0.170 0.000 1.190 48 S HN 0.360 nan 8.310 nan 0.000 0.494 49 D N -0.652 119.799 120.400 0.084 0.000 2.340 49 D HA 0.151 4.791 4.640 0.000 0.000 0.220 49 D C 1.042 177.365 176.300 0.039 0.000 1.039 49 D CA 0.073 54.107 54.000 0.056 0.000 0.866 49 D CB 0.074 40.895 40.800 0.035 0.000 0.913 49 D HN 0.422 nan 8.370 nan 0.000 0.523 50 R N -1.374 119.156 120.500 0.051 0.000 2.568 50 R HA 0.218 4.558 4.340 0.000 0.000 0.254 50 R C -0.875 175.313 176.300 -0.187 0.000 0.925 50 R CA -0.081 55.961 56.100 -0.096 0.000 1.025 50 R CB 0.551 30.757 30.300 -0.157 0.000 1.428 50 R HN -0.029 nan 8.270 nan 0.000 0.573 51 W N 0.078 121.403 121.300 0.042 0.000 2.702 51 W HA 0.598 5.258 4.660 0.000 0.000 0.331 51 W C -0.971 175.591 176.519 0.072 0.000 1.049 51 W CA -0.819 56.559 57.345 0.054 0.000 1.230 51 W CB 1.944 31.423 29.460 0.032 0.000 1.408 51 W HN -0.380 nan 8.180 nan 0.000 0.492 52 V N 4.494 124.611 119.914 0.339 0.000 2.495 52 V HA 0.490 4.610 4.120 0.000 0.000 0.298 52 V C -0.893 175.368 176.094 0.277 0.000 1.031 52 V CA -1.062 61.392 62.300 0.258 0.000 0.871 52 V CB 1.478 33.417 31.823 0.193 0.000 0.988 52 V HN 0.383 nan 8.190 nan 0.000 0.432 53 L N 4.147 125.511 121.223 0.235 0.000 2.329 53 L HA 0.920 5.260 4.340 0.000 0.000 0.279 53 L C -0.108 176.882 176.870 0.199 0.000 1.014 53 L CA 0.814 55.788 54.840 0.224 0.000 0.814 53 L CB 2.071 44.251 42.059 0.202 0.000 1.257 53 L HN 0.862 nan 8.230 nan 0.000 0.424 54 T N 2.559 117.223 114.554 0.184 0.000 2.626 54 T HA 0.821 5.171 4.350 0.000 0.000 0.299 54 T C -1.568 173.192 174.700 0.100 0.000 1.181 54 T CA 0.001 62.181 62.100 0.134 0.000 1.053 54 T CB 1.037 69.969 68.868 0.106 0.000 1.566 54 T HN 0.873 nan 8.240 nan 0.000 0.486 55 A N 0.447 123.279 122.820 0.020 0.000 2.305 55 A HA 0.762 5.082 4.320 0.000 0.000 0.322 55 A C 1.413 178.902 177.584 -0.158 0.000 1.187 55 A CA 0.212 52.231 52.037 -0.030 0.000 0.825 55 A CB 0.625 19.604 19.000 -0.034 0.000 1.164 55 A HN 1.220 nan 8.150 nan 0.000 0.498 56 A N 1.369 124.057 122.820 -0.221 0.000 1.986 56 A HA -0.210 4.110 4.320 0.000 0.000 0.220 56 A C 1.766 179.108 177.584 -0.404 0.000 1.171 56 A CA 1.988 53.742 52.037 -0.472 0.000 0.640 56 A CB -1.030 17.288 19.000 -1.136 0.000 0.811 56 A HN 1.111 nan 8.150 nan 0.000 0.451 57 H N -1.991 116.981 119.070 -0.163 0.000 2.546 57 H HA -0.035 4.522 4.556 0.000 0.000 0.277 57 H C 1.838 177.186 175.328 0.033 0.000 1.004 57 H CA 1.218 57.297 56.048 0.051 0.000 1.231 57 H CB -0.905 28.984 29.762 0.210 0.000 1.382 57 H HN 0.423 nan 8.280 nan 0.000 0.580 58 c N 1.015 119.372 118.600 -0.405 0.000 2.435 58 c HA 0.141 4.712 4.570 0.000 0.000 0.279 58 c C 1.533 175.569 174.090 -0.090 0.000 1.321 58 c CA 0.068 56.256 56.329 -0.235 0.000 1.752 58 c CB -0.711 41.679 42.510 -0.200 0.000 1.959 58 c HN 0.338 nan 8.230 nan 0.000 0.500 59 L N -0.232 120.941 121.223 -0.082 0.000 2.331 59 L HA 0.453 4.793 4.340 0.000 0.000 0.268 59 L C 0.679 177.532 176.870 -0.028 0.000 1.015 59 L CA -0.212 54.601 54.840 -0.044 0.000 0.807 59 L CB 1.132 43.166 42.059 -0.041 0.000 1.293 59 L HN 0.095 nan 8.230 nan 0.000 0.451 60 T N -3.041 111.505 114.554 -0.015 0.000 2.923 60 T HA 0.287 4.637 4.350 0.000 0.000 0.281 60 T C 0.988 175.678 174.700 -0.017 0.000 0.995 60 T CA -0.726 61.363 62.100 -0.019 0.000 0.985 60 T CB 1.406 70.263 68.868 -0.019 0.000 1.114 60 T HN 0.192 nan 8.240 nan 0.000 0.548 61 V N 1.549 121.447 119.914 -0.025 0.000 2.469 61 V HA -0.094 4.026 4.120 0.000 0.000 0.251 61 V C 1.488 177.572 176.094 -0.016 0.000 1.064 61 V CA 2.420 64.704 62.300 -0.026 0.000 1.066 61 V CB -0.988 30.810 31.823 -0.042 0.000 0.667 61 V HN 1.068 nan 8.190 nan 0.000 0.461 62 D N -2.502 117.889 120.400 -0.014 0.000 2.895 62 D HA 0.101 4.741 4.640 0.000 0.000 0.258 62 D C 0.563 176.862 176.300 -0.002 0.000 1.311 62 D CA -0.031 53.964 54.000 -0.008 0.000 0.843 62 D CB 0.291 41.084 40.800 -0.012 0.000 1.055 62 D HN 0.176 nan 8.370 nan 0.000 0.486 63 D N -0.521 119.880 120.400 0.002 0.000 2.461 63 D HA 0.219 4.860 4.640 0.000 0.000 0.266 63 D C 0.267 176.580 176.300 0.022 0.000 1.085 63 D CA 0.308 54.312 54.000 0.007 0.000 0.887 63 D CB 1.292 42.092 40.800 -0.000 0.000 1.309 63 D HN 0.230 nan 8.370 nan 0.000 0.498 64 L N 0.492 121.730 121.223 0.025 0.000 2.283 64 L HA 0.579 4.919 4.340 0.000 0.000 0.259 64 L C -1.111 175.789 176.870 0.050 0.000 1.027 64 L CA -1.137 53.732 54.840 0.048 0.000 0.828 64 L CB 1.839 43.923 42.059 0.042 0.000 1.380 64 L HN -0.204 nan 8.230 nan 0.000 0.425 65 L N -1.181 120.091 121.223 0.082 0.000 2.540 65 L HA 0.816 5.157 4.340 0.000 0.000 0.256 65 L C -1.011 175.918 176.870 0.100 0.000 1.001 65 L CA -0.851 54.028 54.840 0.065 0.000 0.843 65 L CB 1.399 43.481 42.059 0.039 0.000 1.436 65 L HN 0.216 nan 8.230 nan 0.000 0.410 66 V N 1.249 121.206 119.914 0.071 0.000 2.581 66 V HA 0.732 4.852 4.120 0.000 0.000 0.303 66 V C -0.382 175.745 176.094 0.055 0.000 1.041 66 V CA -0.472 61.880 62.300 0.086 0.000 0.907 66 V CB 1.967 33.837 31.823 0.078 0.000 0.994 66 V HN 0.817 nan 8.190 nan 0.000 0.442 67 R N 5.579 126.113 120.500 0.057 0.000 2.439 67 R HA 0.710 5.050 4.340 0.000 0.000 0.310 67 R C -1.350 174.983 176.300 0.056 0.000 0.955 67 R CA -0.510 55.596 56.100 0.010 0.000 0.853 67 R CB 1.915 32.161 30.300 -0.090 0.000 1.171 67 R HN 0.555 nan 8.270 nan 0.000 0.449 68 I N 0.663 121.269 120.570 0.060 0.000 2.530 68 I HA 0.494 4.665 4.170 0.000 0.000 0.297 68 I C 0.993 177.155 176.117 0.075 0.000 1.011 68 I CA -0.587 60.768 61.300 0.093 0.000 1.107 68 I CB 2.113 40.171 38.000 0.096 0.000 1.285 68 I HN 0.897 nan 8.210 nan 0.000 0.436 69 G N 3.275 112.136 108.800 0.102 0.000 2.157 69 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 69 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 69 G C 0.315 175.249 174.900 0.057 0.000 0.979 69 G CA -0.331 44.824 45.100 0.091 0.000 0.650 69 G HN 0.587 nan 8.290 nan 0.000 0.529 70 K N -1.240 119.224 120.400 0.106 0.000 2.156 70 K HA 0.462 4.782 4.320 0.000 0.000 0.242 70 K C 0.889 177.663 176.600 0.291 0.000 1.033 70 K CA 0.473 56.837 56.287 0.128 0.000 0.878 70 K CB 0.553 33.096 32.500 0.070 0.000 1.057 70 K HN 0.395 nan 8.250 nan 0.000 0.505 71 H N -1.193 117.992 119.070 0.191 0.000 1.775 71 H HA 0.115 4.672 4.556 0.000 0.000 0.164 71 H C -0.178 175.357 175.328 0.344 0.000 0.968 71 H CA 0.111 56.279 56.048 0.200 0.000 1.007 71 H CB 0.294 30.075 29.762 0.032 0.000 0.967 71 H HN 0.431 nan 8.280 nan 0.000 0.327 72 S N 0.975 116.801 115.700 0.210 0.000 2.549 72 S HA 0.143 4.613 4.470 0.000 0.000 0.279 72 S C 1.362 175.987 174.600 0.042 0.000 1.321 72 S CA -0.171 58.096 58.200 0.112 0.000 1.054 72 S CB 0.781 64.012 63.200 0.051 0.000 0.899 72 S HN 0.523 nan 8.310 nan 0.000 0.497 73 R N 2.106 122.603 120.500 -0.005 0.000 2.100 73 R HA -0.041 4.299 4.340 0.000 0.000 0.220 73 R C 1.839 178.037 176.300 -0.169 0.000 1.091 73 R CA 1.876 57.793 56.100 -0.305 0.000 0.986 73 R CB -0.613 29.603 30.300 -0.141 0.000 0.888 73 R HN 0.817 nan 8.270 nan 0.000 0.444 74 T N -0.995 113.529 114.554 -0.050 0.000 3.010 74 T HA 0.059 4.409 4.350 0.000 0.000 0.252 74 T C 1.007 175.704 174.700 -0.006 0.000 1.047 74 T CA -0.209 61.889 62.100 -0.004 0.000 1.140 74 T CB -0.120 68.761 68.868 0.022 0.000 0.885 74 T HN 0.268 nan 8.240 nan 0.000 0.464 75 R N 0.180 120.671 120.500 -0.015 0.000 2.428 75 R HA 0.501 4.841 4.340 0.000 0.000 0.294 75 R C -0.214 176.073 176.300 -0.022 0.000 1.000 75 R CA -0.954 55.145 56.100 -0.001 0.000 0.960 75 R CB 0.708 31.010 30.300 0.004 0.000 1.076 75 R HN 0.265 nan 8.270 nan 0.000 0.475 76 Y N 2.625 122.865 120.300 -0.101 0.000 2.296 76 Y HA 0.029 4.579 4.550 0.000 0.000 0.396 76 Y C 1.306 177.155 175.900 -0.084 0.000 1.347 76 Y CA 0.551 58.581 58.100 -0.117 0.000 1.875 76 Y CB 0.600 38.990 38.460 -0.116 0.000 1.685 76 Y HN 0.856 nan 8.280 nan 0.000 0.642 77 R N -0.818 119.256 120.500 -0.710 0.000 3.062 77 R HA 0.220 4.560 4.340 0.000 0.000 0.161 77 R C 0.707 176.882 176.300 -0.209 0.000 0.778 77 R CA 0.327 56.187 56.100 -0.400 0.000 1.168 77 R CB -0.179 30.133 30.300 0.020 0.000 1.618 77 R HN 0.485 nan 8.270 nan 0.000 0.566 78 K N 1.524 121.822 120.400 -0.169 0.000 2.358 78 K HA 0.207 4.527 4.320 0.000 0.000 0.197 78 K C 1.457 177.993 176.600 -0.106 0.000 1.025 78 K CA 0.616 56.847 56.287 -0.094 0.000 1.104 78 K CB 1.594 34.064 32.500 -0.051 0.000 0.855 78 K HN 0.181 nan 8.250 nan 0.000 0.531 79 V N -0.908 118.884 119.914 -0.204 0.000 3.484 79 V HA 0.089 4.209 4.120 0.000 0.000 0.252 79 V C 0.347 176.350 176.094 -0.152 0.000 1.282 79 V CA -0.021 62.140 62.300 -0.232 0.000 1.104 79 V CB 0.042 31.519 31.823 -0.577 0.000 0.868 79 V HN 0.336 nan 8.190 nan 0.000 0.457 80 E N 1.595 121.671 120.200 -0.208 0.000 2.202 80 E HA 0.556 4.906 4.350 0.000 0.000 0.272 80 E C -1.030 175.540 176.600 -0.050 0.000 0.951 80 E CA -1.021 55.298 56.400 -0.136 0.000 0.813 80 E CB 1.601 31.180 29.700 -0.201 0.000 1.151 80 E HN 0.201 nan 8.360 nan 0.000 0.398 81 K N 2.919 123.325 120.400 0.010 0.000 2.259 81 K HA 0.544 4.864 4.320 0.000 0.000 0.249 81 K C -0.594 176.033 176.600 0.045 0.000 0.942 81 K CA -0.751 55.563 56.287 0.045 0.000 0.816 81 K CB 1.732 34.259 32.500 0.045 0.000 1.155 81 K HN 0.591 nan 8.250 nan 0.000 0.428 82 I N -0.058 120.540 120.570 0.047 0.000 2.785 82 I HA 0.387 4.557 4.170 0.000 0.000 0.302 82 I C -0.159 175.967 176.117 0.015 0.000 1.069 82 I CA -0.550 60.764 61.300 0.023 0.000 1.045 82 I CB 2.268 40.273 38.000 0.008 0.000 1.236 82 I HN 0.477 nan 8.210 nan 0.000 0.429 83 S N 4.317 120.023 115.700 0.010 0.000 2.570 83 S HA 0.700 5.170 4.470 0.000 0.000 0.270 83 S C -1.007 173.593 174.600 0.001 0.000 1.149 83 S CA -0.701 57.500 58.200 0.003 0.000 0.837 83 S CB 1.476 64.679 63.200 0.005 0.000 1.124 83 S HN 0.474 nan 8.310 nan 0.000 0.465 84 M N 2.409 122.003 119.600 -0.010 0.000 2.613 84 M HA 0.554 5.034 4.480 0.000 0.000 0.301 84 M C -0.974 175.312 176.300 -0.023 0.000 1.205 84 M CA -0.727 54.566 55.300 -0.012 0.000 0.950 84 M CB 1.114 33.703 32.600 -0.017 0.000 1.585 84 M HN 0.461 nan 8.290 nan 0.000 0.490 85 L N 0.213 121.421 121.223 -0.026 0.000 2.334 85 L HA 0.291 4.631 4.340 0.000 0.000 0.275 85 L C 0.313 177.146 176.870 -0.061 0.000 1.036 85 L CA -0.375 54.439 54.840 -0.044 0.000 0.807 85 L CB 1.386 43.430 42.059 -0.025 0.000 1.231 85 L HN 0.711 nan 8.230 nan 0.000 0.438 86 D N 0.314 120.660 120.400 -0.091 0.000 2.566 86 D HA 0.111 4.751 4.640 0.000 0.000 0.253 86 D C 0.140 176.379 176.300 -0.102 0.000 0.992 86 D CA 1.100 55.043 54.000 -0.095 0.000 0.940 86 D CB 0.818 41.544 40.800 -0.124 0.000 1.095 86 D HN 0.177 nan 8.370 nan 0.000 0.480 87 K N 0.108 120.430 120.400 -0.129 0.000 2.477 87 K HA 0.463 4.783 4.320 0.000 0.000 0.255 87 K C -1.143 175.347 176.600 -0.183 0.000 0.952 87 K CA -0.687 55.478 56.287 -0.203 0.000 0.826 87 K CB 2.480 34.835 32.500 -0.242 0.000 1.331 87 K HN 0.004 nan 8.250 nan 0.000 0.437 88 I N 2.753 123.153 120.570 -0.282 0.000 2.436 88 I HA 0.310 4.481 4.170 0.000 0.000 0.289 88 I C -1.272 174.685 176.117 -0.267 0.000 1.010 88 I CA -0.827 60.392 61.300 -0.134 0.000 1.098 88 I CB 1.150 39.114 38.000 -0.059 0.000 1.266 88 I HN 0.429 nan 8.210 nan 0.000 0.434 89 Y N 6.641 127.071 120.300 0.217 0.000 2.326 89 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 89 Y C -0.167 175.948 175.900 0.359 0.000 0.962 89 Y CA -0.572 57.699 58.100 0.285 0.000 1.167 89 Y CB 1.460 40.096 38.460 0.292 0.000 1.148 89 Y HN 0.321 nan 8.280 nan 0.000 0.463 90 I N 3.401 124.206 120.570 0.391 0.000 2.404 90 I HA 0.186 4.356 4.170 0.000 0.000 0.293 90 I C 0.222 176.451 176.117 0.187 0.000 0.992 90 I CA -0.962 60.471 61.300 0.222 0.000 1.149 90 I CB 1.024 39.081 38.000 0.096 0.000 1.315 90 I HN 0.613 nan 8.210 nan 0.000 0.446 91 H N 8.605 127.544 119.070 -0.218 0.000 3.173 91 H HA -0.026 4.531 4.556 0.000 0.000 0.311 91 H C -1.516 173.732 175.328 -0.134 0.000 0.972 91 H CA -0.343 55.364 56.048 -0.569 0.000 1.384 91 H CB 1.188 30.515 29.762 -0.726 0.000 1.349 91 H HN 0.383 nan 8.280 nan 0.000 0.582 92 P HA -0.117 nan 4.420 nan 0.000 0.221 92 P C 0.569 177.967 177.300 0.165 0.000 1.145 92 P CA 1.290 64.410 63.100 0.033 0.000 0.795 92 P CB 0.244 31.937 31.700 -0.011 0.000 0.775 93 R N -1.408 119.352 120.500 0.433 0.000 2.552 93 R HA 0.134 4.474 4.340 0.000 0.000 0.314 93 R C 0.140 176.513 176.300 0.121 0.000 1.041 93 R CA -0.706 55.547 56.100 0.255 0.000 1.076 93 R CB -0.371 30.044 30.300 0.191 0.000 1.290 93 R HN 0.191 nan 8.270 nan 0.000 0.563 94 Y N 1.978 122.293 120.300 0.025 0.000 2.526 94 Y HA 0.037 4.587 4.550 0.000 0.000 0.330 94 Y C -0.229 175.669 175.900 -0.003 0.000 1.156 94 Y CA -0.557 57.538 58.100 -0.008 0.000 1.419 94 Y CB 0.290 38.793 38.460 0.072 0.000 1.250 94 Y HN -0.088 nan 8.280 nan 0.000 0.540 95 N N 8.149 126.585 118.700 -0.438 0.000 2.558 95 N HA 0.092 4.832 4.740 0.000 0.000 0.242 95 N C -0.429 174.612 175.510 -0.781 0.000 0.979 95 N CA -0.859 51.837 53.050 -0.590 0.000 0.931 95 N CB 0.162 38.417 38.487 -0.386 0.000 1.122 95 N HN 0.853 nan 8.380 nan 0.000 0.508 96 W N 4.085 124.890 121.300 -0.826 0.000 3.387 96 W HA 0.244 4.904 4.660 0.000 0.000 0.403 96 W C 0.800 177.112 176.519 -0.345 0.000 1.073 96 W CA -0.508 56.459 57.345 -0.630 0.000 1.866 96 W CB -0.568 28.596 29.460 -0.493 0.000 0.981 96 W HN 0.627 nan 8.180 nan 0.000 0.802 97 E N 3.112 123.028 120.200 -0.473 0.000 2.434 97 E HA -0.377 3.973 4.350 0.000 0.000 0.245 97 E C 0.890 177.268 176.600 -0.371 0.000 1.097 97 E CA 3.186 59.372 56.400 -0.356 0.000 1.123 97 E CB -0.284 29.229 29.700 -0.312 0.000 0.977 97 E HN 0.485 nan 8.360 nan 0.000 0.480 98 N N -1.497 116.966 118.700 -0.395 0.000 2.217 98 N HA 0.070 4.810 4.740 0.000 0.000 0.239 98 N C 0.064 175.281 175.510 -0.488 0.000 1.330 98 N CA 0.198 52.956 53.050 -0.486 0.000 0.838 98 N CB -0.106 38.184 38.487 -0.328 0.000 1.287 98 N HN 0.281 nan 8.380 nan 0.000 0.498 99 L N 0.327 121.326 121.223 -0.374 0.000 3.717 99 L HA -0.247 4.093 4.340 0.000 0.000 0.414 99 L C -0.576 176.288 176.870 -0.010 0.000 1.228 99 L CA 0.779 55.518 54.840 -0.169 0.000 0.918 99 L CB -1.604 40.352 42.059 -0.172 0.000 1.865 99 L HN 0.344 nan 8.230 nan 0.000 0.922 100 D N 0.979 121.330 120.400 -0.082 0.000 2.389 100 D HA 0.295 4.935 4.640 0.000 0.000 0.247 100 D C 0.873 177.184 176.300 0.018 0.000 1.128 100 D CA 0.207 54.190 54.000 -0.028 0.000 0.884 100 D CB 0.497 41.244 40.800 -0.089 0.000 1.194 100 D HN 0.203 nan 8.370 nan 0.000 0.441 101 R N 1.949 122.447 120.500 -0.004 0.000 3.261 101 R HA -0.193 4.147 4.340 0.000 0.000 0.257 101 R C -0.911 175.445 176.300 0.093 0.000 1.014 101 R CA 0.410 56.453 56.100 -0.096 0.000 0.681 101 R CB -1.523 28.556 30.300 -0.367 0.000 1.155 101 R HN 0.477 nan 8.270 nan 0.000 0.424 102 D N 1.378 121.883 120.400 0.175 0.000 2.551 102 D HA 0.308 4.948 4.640 0.000 0.000 0.223 102 D C -0.105 176.233 176.300 0.064 0.000 1.144 102 D CA 0.234 54.355 54.000 0.201 0.000 1.025 102 D CB 0.148 41.137 40.800 0.315 0.000 1.085 102 D HN 0.380 nan 8.370 nan 0.000 0.506 103 I N 0.610 121.157 120.570 -0.037 0.000 2.913 103 I HA 0.700 4.870 4.170 0.000 0.000 0.302 103 I C -1.866 174.288 176.117 0.062 0.000 1.246 103 I CA -0.688 60.642 61.300 0.048 0.000 1.010 103 I CB 1.835 39.894 38.000 0.098 0.000 1.259 103 I HN 0.231 nan 8.210 nan 0.000 0.434 104 A N 6.485 129.436 122.820 0.217 0.000 2.589 104 A HA 0.766 5.086 4.320 0.000 0.000 0.296 104 A C -2.251 175.569 177.584 0.393 0.000 1.062 104 A CA -0.470 51.755 52.037 0.313 0.000 0.686 104 A CB 1.687 20.778 19.000 0.152 0.000 1.282 104 A HN 0.610 nan 8.150 nan 0.000 0.404 105 L N 1.276 122.791 121.223 0.486 0.000 2.346 105 L HA 0.620 4.960 4.340 0.000 0.000 0.276 105 L C -1.375 175.801 176.870 0.510 0.000 1.006 105 L CA -0.800 54.322 54.840 0.470 0.000 0.817 105 L CB 1.884 44.142 42.059 0.333 0.000 1.272 105 L HN 0.589 nan 8.230 nan 0.000 0.421 106 L N 3.861 125.344 121.223 0.433 0.000 2.319 106 L HA 0.429 4.769 4.340 0.000 0.000 0.281 106 L C -0.279 176.682 176.870 0.151 0.000 1.005 106 L CA -0.541 54.451 54.840 0.254 0.000 0.828 106 L CB 1.366 43.523 42.059 0.164 0.000 1.227 106 L HN 0.303 nan 8.230 nan 0.000 0.415 107 K N 4.240 124.582 120.400 -0.097 0.000 2.253 107 K HA 0.488 4.808 4.320 0.000 0.000 0.277 107 K C -0.760 175.644 176.600 -0.326 0.000 1.053 107 K CA -0.139 55.783 56.287 -0.608 0.000 0.892 107 K CB 0.373 32.421 32.500 -0.753 0.000 1.102 107 K HN 0.512 nan 8.250 nan 0.000 0.469 108 L N 4.752 125.799 121.223 -0.292 0.000 2.485 108 L HA 0.087 4.428 4.340 0.000 0.000 0.275 108 L C 1.612 178.390 176.870 -0.152 0.000 1.207 108 L CA 0.053 54.801 54.840 -0.154 0.000 0.855 108 L CB 0.557 42.554 42.059 -0.103 0.000 1.114 108 L HN 0.813 nan 8.230 nan 0.000 0.485 109 K N 2.001 122.345 120.400 -0.093 0.000 2.211 109 K HA -0.050 4.270 4.320 0.000 0.000 0.203 109 K C -0.037 176.523 176.600 -0.067 0.000 1.050 109 K CA 0.992 57.233 56.287 -0.076 0.000 0.945 109 K CB 0.296 32.765 32.500 -0.052 0.000 0.732 109 K HN 0.550 nan 8.250 nan 0.000 0.451 110 R N 0.015 120.480 120.500 -0.059 0.000 2.771 110 R HA 0.370 4.710 4.340 0.000 0.000 0.274 110 R C -2.835 173.439 176.300 -0.044 0.000 0.987 110 R CA -2.333 53.740 56.100 -0.044 0.000 0.908 110 R CB 1.021 31.308 30.300 -0.023 0.000 1.213 110 R HN -0.135 nan 8.270 nan 0.000 0.468 111 P HA 0.145 nan 4.420 nan 0.000 0.275 111 P C -0.451 176.848 177.300 -0.002 0.000 1.228 111 P CA -0.235 62.852 63.100 -0.021 0.000 0.786 111 P CB 0.548 32.242 31.700 -0.011 0.000 0.927 112 I N 1.574 122.150 120.570 0.012 0.000 2.498 112 I HA 0.279 4.449 4.170 0.000 0.000 0.301 112 I C 0.738 176.874 176.117 0.032 0.000 0.984 112 I CA -0.564 60.752 61.300 0.026 0.000 1.204 112 I CB 1.056 39.079 38.000 0.039 0.000 1.362 112 I HN 0.396 nan 8.210 nan 0.000 0.471 113 E N 4.084 124.306 120.200 0.037 0.000 2.115 113 E HA 0.310 4.660 4.350 0.000 0.000 0.282 113 E C -0.906 175.726 176.600 0.053 0.000 0.987 113 E CA -0.827 55.596 56.400 0.039 0.000 0.797 113 E CB 1.002 30.723 29.700 0.036 0.000 1.086 113 E HN 0.236 nan 8.360 nan 0.000 0.397 114 L N 2.982 124.238 121.223 0.055 0.000 2.482 114 L HA 0.163 4.503 4.340 0.000 0.000 0.273 114 L C 0.577 177.491 176.870 0.072 0.000 1.228 114 L CA 0.738 55.624 54.840 0.077 0.000 0.827 114 L CB 0.802 42.911 42.059 0.084 0.000 1.099 114 L HN 0.696 nan 8.230 nan 0.000 0.494 115 S N -0.670 115.075 115.700 0.075 0.000 2.724 115 S HA 0.365 4.835 4.470 0.000 0.000 0.278 115 S C 0.230 174.777 174.600 -0.087 0.000 1.190 115 S CA -0.617 57.591 58.200 0.013 0.000 0.860 115 S CB 0.470 63.705 63.200 0.059 0.000 1.206 115 S HN 0.446 nan 8.310 nan 0.000 0.507 116 D N -0.054 120.165 120.400 -0.302 0.000 2.218 116 D HA 0.066 4.706 4.640 0.000 0.000 0.204 116 D C 0.645 176.532 176.300 -0.689 0.000 0.976 116 D CA 1.529 55.167 54.000 -0.603 0.000 0.853 116 D CB -0.263 39.941 40.800 -0.993 0.000 0.939 116 D HN 0.583 nan 8.370 nan 0.000 0.481 117 Y N -0.730 119.542 120.300 -0.047 0.000 2.467 117 Y HA 0.390 4.940 4.550 0.000 0.000 0.250 117 Y C 0.442 176.320 175.900 -0.036 0.000 1.155 117 Y CA -0.251 57.810 58.100 -0.065 0.000 1.249 117 Y CB 0.743 39.169 38.460 -0.057 0.000 1.146 117 Y HN -0.200 nan 8.280 nan 0.000 0.524 118 I N 0.156 120.790 120.570 0.107 0.000 2.500 118 I HA 0.372 4.542 4.170 0.000 0.000 0.286 118 I C -1.297 174.936 176.117 0.194 0.000 1.063 118 I CA -0.613 60.764 61.300 0.129 0.000 1.062 118 I CB 1.995 40.068 38.000 0.121 0.000 1.223 118 I HN 0.044 nan 8.210 nan 0.000 0.435 119 H N 6.753 125.876 119.070 0.090 0.000 3.140 119 H HA 0.363 4.919 4.556 0.000 0.000 0.336 119 H C -3.013 172.489 175.328 0.290 0.000 1.142 119 H CA -0.940 55.195 56.048 0.144 0.000 1.308 119 H CB 2.802 32.616 29.762 0.086 0.000 1.970 119 H HN 0.198 nan 8.280 nan 0.000 0.521 120 P HA 0.114 nan 4.420 nan 0.000 0.272 120 P C -0.823 176.581 177.300 0.173 0.000 1.223 120 P CA -0.354 62.806 63.100 0.100 0.000 0.784 120 P CB 1.107 32.773 31.700 -0.057 0.000 0.923 121 V N 2.255 122.153 119.914 -0.027 0.000 3.096 121 V HA 0.402 4.522 4.120 0.000 0.000 0.319 121 V C -0.421 175.495 176.094 -0.297 0.000 1.082 121 V CA -0.615 61.393 62.300 -0.486 0.000 1.022 121 V CB 1.502 32.685 31.823 -1.065 0.000 1.103 121 V HN 0.657 nan 8.190 nan 0.000 0.455 122 C N 3.631 122.694 119.300 -0.396 0.000 2.382 122 C HA 0.558 5.019 4.460 0.000 0.000 0.363 122 C C 0.124 175.052 174.990 -0.103 0.000 1.213 122 C CA -0.879 57.948 59.018 -0.319 0.000 2.363 122 C CB 0.266 27.572 27.740 -0.724 0.000 2.397 122 C HN 0.743 nan 8.230 nan 0.000 0.573 123 L N 3.831 125.093 121.223 0.066 0.000 2.325 123 L HA 0.422 4.763 4.340 0.000 0.000 0.279 123 L C -1.898 175.201 176.870 0.382 0.000 1.054 123 L CA -1.372 53.581 54.840 0.187 0.000 0.804 123 L CB 1.330 43.465 42.059 0.126 0.000 1.200 123 L HN 0.458 nan 8.230 nan 0.000 0.436 124 P HA 0.107 nan 4.420 nan 0.000 0.275 124 P C -1.648 175.809 177.300 0.261 0.000 1.227 124 P CA -0.419 62.825 63.100 0.240 0.000 0.781 124 P CB 0.956 32.742 31.700 0.144 0.000 0.906 125 D N 0.774 121.203 120.400 0.050 0.000 2.217 125 D HA 0.196 4.836 4.640 0.000 0.000 0.248 125 D C 1.216 177.444 176.300 -0.121 0.000 1.008 125 D CA -0.983 53.077 54.000 0.100 0.000 0.914 125 D CB 1.263 42.098 40.800 0.059 0.000 1.182 125 D HN 0.195 nan 8.370 nan 0.000 0.451 126 K N -0.028 120.392 120.400 0.033 0.000 2.107 126 K HA -0.345 3.975 4.320 0.000 0.000 0.211 126 K C 1.679 178.097 176.600 -0.302 0.000 1.049 126 K CA 1.679 57.844 56.287 -0.204 0.000 0.927 126 K CB 0.045 32.625 32.500 0.134 0.000 0.714 126 K HN 0.413 nan 8.250 nan 0.000 0.452 127 Q N 0.445 120.133 119.800 -0.187 0.000 2.119 127 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 127 Q C -0.067 175.778 176.000 -0.258 0.000 0.972 127 Q CA 1.162 56.859 55.803 -0.175 0.000 0.847 127 Q CB -0.104 28.569 28.738 -0.108 0.000 0.903 127 Q HN 0.142 nan 8.270 nan 0.000 0.433 128 T N 1.236 115.580 114.554 -0.351 0.000 2.769 128 T HA 0.222 4.572 4.350 0.000 0.000 0.293 128 T C 0.393 174.817 174.700 -0.461 0.000 0.931 128 T CA 0.289 62.120 62.100 -0.448 0.000 1.139 128 T CB 0.481 68.888 68.868 -0.768 0.000 0.881 128 T HN 0.311 nan 8.240 nan 0.000 0.532 129 L N 2.799 123.927 121.223 -0.158 0.000 2.260 129 L HA -0.150 4.190 4.340 0.000 0.000 0.472 129 L C 0.901 177.570 176.870 -0.335 0.000 0.712 129 L CA 0.983 55.793 54.840 -0.051 0.000 3.149 129 L CB -0.984 41.016 42.059 -0.098 0.000 0.710 129 L HN 0.630 nan 8.230 nan 0.000 0.750 130 L N 2.393 123.249 121.223 -0.611 0.000 2.544 130 L HA 0.080 4.420 4.340 0.000 0.000 0.240 130 L C -0.018 176.331 176.870 -0.868 0.000 1.421 130 L CA 0.313 54.759 54.840 -0.656 0.000 1.206 130 L CB -0.907 40.842 42.059 -0.516 0.000 1.463 130 L HN 0.249 nan 8.230 nan 0.000 0.437 131 H N 0.255 118.955 119.070 -0.617 0.000 2.690 131 H HA 0.397 4.953 4.556 0.000 0.000 0.368 131 H C 0.015 175.060 175.328 -0.471 0.000 1.150 131 H CA -0.938 54.717 56.048 -0.656 0.000 1.174 131 H CB 1.822 31.004 29.762 -0.966 0.000 1.684 131 H HN 0.300 nan 8.280 nan 0.000 0.538 132 A N 0.865 123.582 122.820 -0.172 0.000 2.567 132 A HA 0.356 4.676 4.320 0.000 0.000 0.240 132 A C 1.455 179.023 177.584 -0.027 0.000 1.053 132 A CA 1.189 53.160 52.037 -0.110 0.000 0.755 132 A CB -0.676 18.268 19.000 -0.094 0.000 0.978 132 A HN 1.121 nan 8.150 nan 0.000 0.507 133 G N 1.188 110.001 108.800 0.021 0.000 2.258 133 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 133 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 133 G C 0.051 175.087 174.900 0.226 0.000 1.006 133 G CA 0.169 45.332 45.100 0.105 0.000 0.620 133 G HN 0.711 nan 8.290 nan 0.000 0.511 134 F N 2.679 122.610 119.950 -0.032 0.000 2.443 134 F HA 0.518 5.045 4.527 0.000 0.000 0.353 134 F C 1.142 176.923 175.800 -0.032 0.000 1.101 134 F CA -0.648 57.332 58.000 -0.032 0.000 1.226 134 F CB 0.903 39.882 39.000 -0.034 0.000 1.140 134 F HN -0.028 nan 8.300 nan 0.000 0.557 135 K N 2.009 122.471 120.400 0.103 0.000 2.138 135 K HA 0.684 5.004 4.320 0.000 0.000 0.263 135 K C 0.300 176.892 176.600 -0.014 0.000 0.965 135 K CA -0.653 55.658 56.287 0.040 0.000 0.868 135 K CB 1.894 34.396 32.500 0.004 0.000 1.083 135 K HN 0.808 nan 8.250 nan 0.000 0.443 136 G N 1.116 109.843 108.800 -0.121 0.000 2.816 136 G HA2 0.526 4.486 3.960 0.000 0.000 0.288 136 G HA3 0.526 4.486 3.960 0.000 0.000 0.288 136 G C -1.362 173.196 174.900 -0.570 0.000 1.334 136 G CA -0.670 44.113 45.100 -0.528 0.000 0.978 136 G HN 0.519 nan 8.290 nan 0.000 0.493 137 R N -0.583 119.562 120.500 -0.593 0.000 2.599 137 R HA 0.630 4.970 4.340 0.000 0.000 0.295 137 R C -1.495 174.629 176.300 -0.294 0.000 0.963 137 R CA -0.452 55.475 56.100 -0.288 0.000 0.883 137 R CB 2.039 32.313 30.300 -0.042 0.000 1.171 137 R HN 0.323 nan 8.270 nan 0.000 0.450 138 V N 3.050 122.892 119.914 -0.119 0.000 2.555 138 V HA 0.533 4.653 4.120 0.000 0.000 0.302 138 V C -0.176 175.919 176.094 0.001 0.000 1.038 138 V CA -0.694 61.624 62.300 0.030 0.000 0.887 138 V CB 1.674 33.607 31.823 0.183 0.000 0.991 138 V HN 1.004 nan 8.190 nan 0.000 0.434 139 T N 0.455 115.009 114.554 0.001 0.000 2.906 139 T HA 0.973 5.323 4.350 0.000 0.000 0.295 139 T C -0.150 174.467 174.700 -0.138 0.000 1.061 139 T CA -0.313 61.718 62.100 -0.115 0.000 1.000 139 T CB 2.171 70.934 68.868 -0.174 0.000 1.103 139 T HN 1.507 nan 8.240 nan 0.000 0.486 140 G N -0.382 108.231 108.800 -0.311 0.000 2.316 140 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 140 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 140 G C -1.309 173.375 174.900 -0.359 0.000 1.399 140 G CA -0.827 44.112 45.100 -0.269 0.000 0.833 140 G HN 0.664 nan 8.290 nan 0.000 0.565 141 W N 0.935 122.230 121.300 -0.007 0.000 2.991 141 W HA 0.377 5.037 4.660 0.000 0.000 0.391 141 W C 1.109 177.597 176.519 -0.051 0.000 1.054 141 W CA -0.044 57.285 57.345 -0.027 0.000 1.856 141 W CB 0.975 30.431 29.460 -0.007 0.000 1.132 141 W HN 0.824 nan 8.180 nan 0.000 0.601 142 G N 1.425 110.285 108.800 0.099 0.000 2.651 142 G HA2 0.008 3.968 3.960 0.000 0.000 0.260 142 G HA3 0.008 3.968 3.960 0.000 0.000 0.260 142 G C 0.294 175.129 174.900 -0.107 0.000 1.216 142 G CA -0.455 44.631 45.100 -0.023 0.000 0.913 142 G HN -0.106 nan 8.290 nan 0.000 0.535 143 N N -0.540 118.000 118.700 -0.267 0.000 2.232 143 N HA -0.050 4.690 4.740 0.000 0.000 0.251 143 N C 1.271 176.680 175.510 -0.168 0.000 1.242 143 N CA 0.299 53.141 53.050 -0.348 0.000 0.837 143 N CB 0.580 38.709 38.487 -0.595 0.000 1.079 143 N HN 0.495 nan 8.380 nan 0.000 0.461 144 R N 0.888 121.318 120.500 -0.116 0.000 2.334 144 R HA 0.109 4.449 4.340 0.000 0.000 0.216 144 R C 0.123 176.407 176.300 -0.027 0.000 0.905 144 R CA 0.155 56.225 56.100 -0.049 0.000 1.064 144 R CB 0.207 30.496 30.300 -0.019 0.000 1.046 144 R HN 0.635 nan 8.270 nan 0.000 0.508 145 R N -0.580 119.896 120.500 -0.041 0.000 2.664 145 R HA 0.051 4.391 4.340 0.000 0.000 0.260 145 R C -0.009 176.293 176.300 0.003 0.000 1.062 145 R CA -0.588 55.515 56.100 0.004 0.000 0.902 145 R CB 0.760 31.084 30.300 0.040 0.000 1.258 145 R HN -0.008 nan 8.270 nan 0.000 0.465 146 E N 0.866 121.088 120.200 0.036 0.000 2.152 146 E HA -0.028 4.322 4.350 0.000 0.000 0.192 146 E C -0.157 176.561 176.600 0.196 0.000 0.983 146 E CA 0.724 57.167 56.400 0.073 0.000 0.818 146 E CB 0.133 29.875 29.700 0.070 0.000 0.758 146 E HN 0.448 nan 8.360 nan 0.000 0.467 147 T N 1.868 116.523 114.554 0.170 0.000 2.743 147 T HA 0.259 4.609 4.350 0.000 0.000 0.290 147 T C -1.461 173.420 174.700 0.301 0.000 0.908 147 T CA -0.207 62.010 62.100 0.195 0.000 1.092 147 T CB -0.218 68.718 68.868 0.114 0.000 0.882 147 T HN 0.399 nan 8.240 nan 0.000 0.531 148 W N 3.938 125.251 121.300 0.021 0.000 3.137 148 W HA 0.645 5.305 4.660 0.000 0.000 0.324 148 W C -1.631 174.898 176.519 0.018 0.000 1.253 148 W CA -0.974 56.383 57.345 0.021 0.000 1.183 148 W CB 1.114 30.590 29.460 0.026 0.000 1.424 148 W HN 0.172 nan 8.180 nan 0.000 0.566 149 E N 1.665 121.940 120.200 0.126 0.000 2.174 149 E HA 0.345 4.695 4.350 0.000 0.000 0.282 149 E C 0.166 176.864 176.600 0.163 0.000 0.992 149 E CA -0.468 56.041 56.400 0.182 0.000 0.803 149 E CB 1.600 31.388 29.700 0.146 0.000 1.090 149 E HN 0.573 nan 8.360 nan 0.000 0.396 150 V N 1.415 121.460 119.914 0.218 0.000 2.982 150 V HA 0.380 4.500 4.120 0.000 0.000 0.368 150 V C -0.129 175.972 176.094 0.011 0.000 1.350 150 V CA -0.517 61.839 62.300 0.092 0.000 1.251 150 V CB -0.312 31.573 31.823 0.103 0.000 1.284 150 V HN 0.431 nan 8.190 nan 0.000 0.533 151 Q N 3.406 123.249 119.800 0.071 0.000 2.372 151 Q HA 0.492 4.832 4.340 0.000 0.000 0.259 151 Q C -2.416 173.630 176.000 0.077 0.000 0.993 151 Q CA -1.709 54.133 55.803 0.064 0.000 0.854 151 Q CB 2.432 31.235 28.738 0.110 0.000 1.231 151 Q HN 0.415 nan 8.270 nan 0.000 0.462 152 P HA 0.054 nan 4.420 nan 0.000 0.274 152 P C -0.274 177.096 177.300 0.117 0.000 1.256 152 P CA -0.257 62.889 63.100 0.077 0.000 0.795 152 P CB 1.369 33.097 31.700 0.046 0.000 1.038 153 S N -1.061 114.691 115.700 0.087 0.000 2.497 153 S HA 0.151 4.621 4.470 0.000 0.000 0.221 153 S C 0.996 175.657 174.600 0.101 0.000 1.037 153 S CA -0.032 58.220 58.200 0.088 0.000 0.920 153 S CB -0.082 63.151 63.200 0.055 0.000 0.800 153 S HN 0.274 nan 8.310 nan 0.000 0.505 154 V N 1.866 121.801 119.914 0.036 0.000 2.994 154 V HA 0.502 4.622 4.120 0.000 0.000 0.318 154 V C -0.395 175.597 176.094 -0.170 0.000 1.085 154 V CA -1.207 61.016 62.300 -0.129 0.000 0.998 154 V CB 1.916 33.588 31.823 -0.251 0.000 1.063 154 V HN 0.427 nan 8.190 nan 0.000 0.447 155 L N 3.180 124.140 121.223 -0.438 0.000 2.453 155 L HA 0.257 4.597 4.340 0.000 0.000 0.272 155 L C 0.102 176.718 176.870 -0.423 0.000 1.182 155 L CA 0.689 55.099 54.840 -0.718 0.000 0.858 155 L CB 0.455 42.060 42.059 -0.757 0.000 1.120 155 L HN 0.597 nan 8.230 nan 0.000 0.474 156 Q N 3.822 123.384 119.800 -0.395 0.000 2.226 156 Q HA 0.659 4.999 4.340 0.000 0.000 0.256 156 Q C -1.195 174.694 176.000 -0.184 0.000 0.962 156 Q CA -0.619 55.055 55.803 -0.215 0.000 0.887 156 Q CB 2.166 30.815 28.738 -0.148 0.000 1.282 156 Q HN 0.520 nan 8.270 nan 0.000 0.449 157 V N 0.039 119.887 119.914 -0.110 0.000 2.623 157 V HA 0.618 4.738 4.120 0.000 0.000 0.304 157 V C -0.634 175.442 176.094 -0.029 0.000 1.054 157 V CA -0.886 61.367 62.300 -0.078 0.000 0.882 157 V CB 1.906 33.685 31.823 -0.073 0.000 1.002 157 V HN 0.467 nan 8.190 nan 0.000 0.424 158 V N 3.952 123.862 119.914 -0.006 0.000 2.709 158 V HA 0.644 4.764 4.120 0.000 0.000 0.308 158 V C -1.036 175.080 176.094 0.036 0.000 1.062 158 V CA -0.435 61.888 62.300 0.038 0.000 0.901 158 V CB 2.431 34.295 31.823 0.068 0.000 1.003 158 V HN 0.974 nan 8.190 nan 0.000 0.425 159 N N 5.826 124.566 118.700 0.065 0.000 2.430 159 N HA 0.748 5.488 4.740 0.000 0.000 0.292 159 N C -1.276 174.284 175.510 0.083 0.000 1.051 159 N CA -0.308 52.766 53.050 0.040 0.000 0.917 159 N CB 1.755 40.274 38.487 0.053 0.000 1.164 159 N HN 0.542 nan 8.380 nan 0.000 0.484 160 L N -0.463 120.765 121.223 0.008 0.000 2.472 160 L HA 0.679 5.019 4.340 0.000 0.000 0.260 160 L C -2.827 174.007 176.870 -0.061 0.000 0.963 160 L CA -2.156 52.645 54.840 -0.065 0.000 0.829 160 L CB 1.320 43.389 42.059 0.016 0.000 1.348 160 L HN 0.293 nan 8.230 nan 0.000 0.408 161 P HA 0.224 nan 4.420 nan 0.000 0.271 161 P C -0.549 176.714 177.300 -0.062 0.000 1.216 161 P CA -0.154 62.866 63.100 -0.133 0.000 0.776 161 P CB 0.999 32.565 31.700 -0.224 0.000 0.881 162 L N 2.480 123.693 121.223 -0.016 0.000 2.439 162 L HA 0.234 4.574 4.340 0.000 0.000 0.269 162 L C 0.648 177.434 176.870 -0.140 0.000 1.179 162 L CA -0.438 54.341 54.840 -0.102 0.000 0.828 162 L CB 0.656 42.611 42.059 -0.174 0.000 1.106 162 L HN 0.160 nan 8.230 nan 0.000 0.467 163 V N 1.641 121.437 119.914 -0.197 0.000 2.881 163 V HA 0.243 4.363 4.120 0.000 0.000 0.316 163 V C -0.115 175.851 176.094 -0.212 0.000 1.070 163 V CA -0.944 61.202 62.300 -0.257 0.000 0.976 163 V CB 2.004 33.526 31.823 -0.502 0.000 1.038 163 V HN 0.745 nan 8.190 nan 0.000 0.446 164 E N 3.201 123.292 120.200 -0.181 0.000 2.360 164 E HA 0.135 4.485 4.350 0.000 0.000 0.269 164 E C 0.779 177.315 176.600 -0.106 0.000 1.022 164 E CA -0.429 55.900 56.400 -0.119 0.000 0.887 164 E CB 1.166 30.816 29.700 -0.083 0.000 0.990 164 E HN 0.578 nan 8.360 nan 0.000 0.426 165 R N 2.612 123.077 120.500 -0.058 0.000 2.134 165 R HA -0.172 4.168 4.340 0.000 0.000 0.248 165 R C -0.796 175.506 176.300 0.003 0.000 1.143 165 R CA 2.297 58.390 56.100 -0.011 0.000 0.957 165 R CB -1.163 29.150 30.300 0.022 0.000 0.867 165 R HN 0.400 nan 8.270 nan 0.000 0.441 166 P HA -0.155 nan 4.420 nan 0.000 0.215 166 P C 1.439 178.745 177.300 0.009 0.000 1.153 166 P CA 1.423 64.529 63.100 0.011 0.000 0.853 166 P CB -0.203 31.499 31.700 0.003 0.000 0.788 167 V N -1.968 117.925 119.914 -0.035 0.000 2.667 167 V HA -0.161 3.959 4.120 0.000 0.000 0.252 167 V C 1.900 177.965 176.094 -0.048 0.000 1.065 167 V CA 1.775 64.049 62.300 -0.043 0.000 1.083 167 V CB -1.450 30.334 31.823 -0.065 0.000 0.692 167 V HN 0.099 nan 8.190 nan 0.000 0.468 168 c N 0.153 118.708 118.600 -0.074 0.000 2.466 168 c HA 0.029 4.599 4.570 0.000 0.000 0.278 168 c C 2.603 176.832 174.090 0.233 0.000 1.288 168 c CA 1.401 57.746 56.329 0.026 0.000 1.722 168 c CB -0.924 41.579 42.510 -0.012 0.000 2.017 168 c HN 0.727 nan 8.230 nan 0.000 0.488 169 K N 1.452 121.945 120.400 0.156 0.000 2.097 169 K HA -0.074 4.246 4.320 0.000 0.000 0.206 169 K C 1.947 178.630 176.600 0.139 0.000 1.049 169 K CA 1.571 57.951 56.287 0.156 0.000 0.933 169 K CB -0.245 32.319 32.500 0.107 0.000 0.717 169 K HN 0.407 nan 8.250 nan 0.000 0.442 170 A N 0.245 123.138 122.820 0.122 0.000 2.016 170 A HA -0.080 4.240 4.320 0.000 0.000 0.217 170 A C 1.978 179.651 177.584 0.148 0.000 1.162 170 A CA 1.468 53.573 52.037 0.113 0.000 0.662 170 A CB -0.582 18.473 19.000 0.091 0.000 0.812 170 A HN 0.491 nan 8.150 nan 0.000 0.450 171 S N -1.655 114.175 115.700 0.217 0.000 2.447 171 S HA 0.024 4.494 4.470 0.000 0.000 0.233 171 S C 0.882 175.602 174.600 0.200 0.000 1.006 171 S CA 1.258 59.608 58.200 0.251 0.000 0.957 171 S CB -0.459 62.995 63.200 0.423 0.000 0.773 171 S HN 0.558 nan 8.310 nan 0.000 0.507 172 T N -0.642 114.022 114.554 0.183 0.000 2.865 172 T HA 0.499 4.849 4.350 0.000 0.000 0.294 172 T C 0.175 174.929 174.700 0.090 0.000 1.119 172 T CA -0.897 61.286 62.100 0.138 0.000 1.007 172 T CB 1.705 70.676 68.868 0.171 0.000 1.225 172 T HN 0.082 nan 8.240 nan 0.000 0.515 173 R N 0.585 121.120 120.500 0.059 0.000 2.254 173 R HA 0.347 4.688 4.340 0.000 0.000 0.195 173 R C 0.332 176.623 176.300 -0.015 0.000 0.957 173 R CA 0.110 56.222 56.100 0.020 0.000 1.024 173 R CB 0.043 30.346 30.300 0.005 0.000 0.952 173 R HN 0.535 nan 8.270 nan 0.000 0.484 174 I N 1.214 121.771 120.570 -0.022 0.000 2.575 174 I HA 0.039 4.209 4.170 0.000 0.000 0.285 174 I C 0.751 176.832 176.117 -0.059 0.000 1.085 174 I CA -0.116 61.121 61.300 -0.104 0.000 1.403 174 I CB 0.811 38.661 38.000 -0.250 0.000 1.409 174 I HN -0.125 nan 8.210 nan 0.000 0.557 175 R N 6.043 126.488 120.500 -0.092 0.000 2.351 175 R HA 0.224 4.564 4.340 0.000 0.000 0.321 175 R C -0.551 175.725 176.300 -0.040 0.000 1.182 175 R CA -0.587 55.479 56.100 -0.056 0.000 1.011 175 R CB 0.014 30.266 30.300 -0.079 0.000 1.048 175 R HN 0.397 nan 8.270 nan 0.000 0.490 176 I N 2.456 123.044 120.570 0.030 0.000 2.823 176 I HA 0.127 4.298 4.170 0.000 0.000 0.290 176 I C 1.270 177.439 176.117 0.086 0.000 1.091 176 I CA 0.116 61.477 61.300 0.101 0.000 1.365 176 I CB 1.275 39.397 38.000 0.203 0.000 1.427 176 I HN 0.590 nan 8.210 nan 0.000 0.583 177 T N -0.835 113.786 114.554 0.112 0.000 2.831 177 T HA 0.349 4.699 4.350 0.000 0.000 0.287 177 T C 0.492 175.258 174.700 0.110 0.000 1.070 177 T CA -0.645 61.501 62.100 0.077 0.000 1.010 177 T CB 1.589 70.475 68.868 0.030 0.000 1.264 177 T HN 0.489 nan 8.240 nan 0.000 0.532 178 D N 0.484 120.926 120.400 0.069 0.000 2.310 178 D HA -0.049 4.591 4.640 0.000 0.000 0.212 178 D C 0.964 177.307 176.300 0.073 0.000 0.965 178 D CA 0.726 54.765 54.000 0.064 0.000 0.879 178 D CB 0.031 40.834 40.800 0.005 0.000 0.921 178 D HN 0.437 nan 8.370 nan 0.000 0.510 179 N N -0.140 118.612 118.700 0.086 0.000 2.398 179 N HA 0.061 4.802 4.740 0.000 0.000 0.188 179 N C 0.402 176.067 175.510 0.258 0.000 1.122 179 N CA 0.217 53.338 53.050 0.119 0.000 0.866 179 N CB 0.726 39.231 38.487 0.030 0.000 0.970 179 N HN 0.269 nan 8.380 nan 0.000 0.462 180 M N 0.214 119.987 119.600 0.289 0.000 2.662 180 M HA 0.466 4.947 4.480 0.000 0.000 0.310 180 M C -1.268 175.218 176.300 0.310 0.000 1.204 180 M CA -1.023 54.441 55.300 0.274 0.000 0.891 180 M CB 2.372 35.182 32.600 0.350 0.000 1.732 180 M HN -0.036 nan 8.290 nan 0.000 0.467 181 F N 0.183 120.198 119.950 0.109 0.000 2.645 181 F HA 0.835 5.362 4.527 0.000 0.000 0.310 181 F C -1.161 174.454 175.800 -0.307 0.000 1.102 181 F CA -1.650 56.291 58.000 -0.099 0.000 0.952 181 F CB 0.590 39.451 39.000 -0.231 0.000 1.326 181 F HN 0.792 nan 8.300 nan 0.000 0.456 182 c N 1.688 120.134 118.600 -0.257 0.000 2.719 182 c HA 1.041 5.611 4.570 0.000 0.000 0.327 182 c C -0.499 173.468 174.090 -0.205 0.000 1.238 182 c CA -0.113 55.833 56.329 -0.639 0.000 1.727 182 c CB 0.815 42.523 42.510 -1.336 0.000 2.256 182 c HN 1.681 nan 8.230 nan 0.000 0.489 183 A N 1.058 123.825 122.820 -0.089 0.000 2.517 183 A HA 0.698 5.019 4.320 0.000 0.000 0.297 183 A C -1.631 176.055 177.584 0.169 0.000 1.050 183 A CA -0.376 51.677 52.037 0.027 0.000 0.694 183 A CB 0.606 19.620 19.000 0.024 0.000 1.277 183 A HN 0.879 nan 8.150 nan 0.000 0.400 184 Y N 1.277 121.706 120.300 0.214 0.000 2.309 184 Y HA 0.327 4.877 4.550 0.000 0.000 0.327 184 Y C 1.389 177.418 175.900 0.214 0.000 1.172 184 Y CA 0.175 58.379 58.100 0.174 0.000 1.280 184 Y CB 1.418 39.935 38.460 0.096 0.000 1.234 184 Y HN 0.774 nan 8.280 nan 0.000 0.512 185 K N 1.550 122.181 120.400 0.385 0.000 2.366 185 K HA 0.003 4.323 4.320 0.000 0.000 0.198 185 K C 0.000 176.710 176.600 0.184 0.000 1.044 185 K CA 0.446 56.916 56.287 0.306 0.000 0.973 185 K CB -0.118 32.524 32.500 0.237 0.000 0.767 185 K HN 0.524 nan 8.250 nan 0.000 0.475 186 K N 0.389 120.577 120.400 -0.355 0.000 2.856 186 K HA -0.277 4.043 4.320 0.000 0.000 0.577 186 K C -0.342 175.975 176.600 -0.473 0.000 2.528 186 K CA 1.255 57.175 56.287 -0.612 0.000 1.958 186 K CB -0.083 31.715 32.500 -1.169 0.000 2.266 186 K HN 0.183 nan 8.250 nan 0.000 0.558 187 R N -0.810 119.516 120.500 -0.290 0.000 2.888 187 R HA 0.746 5.086 4.340 0.000 0.000 0.264 187 R C -0.344 176.012 176.300 0.094 0.000 1.045 187 R CA -0.499 55.584 56.100 -0.028 0.000 0.962 187 R CB 2.360 32.648 30.300 -0.020 0.000 1.210 187 R HN 0.868 nan 8.270 nan 0.000 0.479 188 G N 1.067 109.961 108.800 0.157 0.000 2.301 188 G HA2 0.277 4.237 3.960 0.000 0.000 0.290 188 G HA3 0.277 4.237 3.960 0.000 0.000 0.290 188 G C -2.107 172.890 174.900 0.162 0.000 1.669 188 G CA -0.611 44.589 45.100 0.166 0.000 0.945 188 G HN 0.567 nan 8.290 nan 0.000 0.710 189 D N -0.493 119.977 120.400 0.117 0.000 2.692 189 D HA 0.779 5.419 4.640 0.000 0.000 0.290 189 D C 0.113 176.471 176.300 0.098 0.000 1.281 189 D CA 0.553 54.621 54.000 0.114 0.000 0.804 189 D CB 1.531 42.374 40.800 0.071 0.000 1.331 189 D HN 1.164 nan 8.370 nan 0.000 0.432 190 A N -0.204 122.674 122.820 0.098 0.000 2.264 190 A HA 0.779 5.100 4.320 0.000 0.000 0.304 190 A C -0.096 177.496 177.584 0.014 0.000 1.100 190 A CA -0.168 51.914 52.037 0.074 0.000 0.839 190 A CB 0.783 19.831 19.000 0.079 0.000 1.121 190 A HN 0.733 nan 8.150 nan 0.000 0.496 191 c N -0.409 118.185 118.600 -0.011 0.000 3.316 191 c HA 0.566 5.136 4.570 0.000 0.000 0.360 191 c C -0.966 173.082 174.090 -0.071 0.000 1.560 191 c CA -0.598 55.702 56.329 -0.049 0.000 1.229 191 c CB 0.720 43.188 42.510 -0.069 0.000 1.823 191 c HN 0.994 nan 8.230 nan 0.000 0.440 192 E N 1.131 121.253 120.200 -0.130 0.000 2.414 192 E HA 0.403 4.754 4.350 0.000 0.000 0.263 192 E C 0.842 177.347 176.600 -0.159 0.000 1.000 192 E CA 0.692 57.015 56.400 -0.128 0.000 0.914 192 E CB 0.193 29.788 29.700 -0.174 0.000 0.948 192 E HN 1.673 nan 8.360 nan 0.000 0.444 193 G N 3.147 111.927 108.800 -0.033 0.000 2.213 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 193 G C 0.405 175.350 174.900 0.074 0.000 0.992 193 G CA 0.160 45.265 45.100 0.008 0.000 0.632 193 G HN 0.593 nan 8.290 nan 0.000 0.511 194 D N 0.899 121.338 120.400 0.065 0.000 2.354 194 D HA 0.205 4.845 4.640 0.000 0.000 0.209 194 D C 1.412 177.789 176.300 0.129 0.000 1.015 194 D CA 0.633 54.692 54.000 0.098 0.000 0.867 194 D CB 0.200 41.044 40.800 0.073 0.000 0.933 194 D HN 0.355 nan 8.370 nan 0.000 0.520 195 S N -0.534 115.251 115.700 0.141 0.000 2.559 195 S HA 0.284 4.754 4.470 0.000 0.000 0.282 195 S C 1.620 176.291 174.600 0.117 0.000 1.336 195 S CA 0.872 59.174 58.200 0.170 0.000 1.037 195 S CB 0.980 64.341 63.200 0.268 0.000 0.853 195 S HN 0.473 nan 8.310 nan 0.000 0.523 196 G N 1.541 110.411 108.800 0.116 0.000 2.320 196 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 196 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 196 G C 0.493 175.497 174.900 0.173 0.000 1.033 196 G CA 0.100 45.267 45.100 0.111 0.000 0.620 196 G HN 1.174 nan 8.290 nan 0.000 0.517 197 G N 1.455 110.369 108.800 0.189 0.000 2.699 197 G HA2 0.506 4.466 3.960 0.000 0.000 0.246 197 G HA3 0.506 4.466 3.960 0.000 0.000 0.246 197 G C -1.955 173.095 174.900 0.249 0.000 1.219 197 G CA 0.087 45.313 45.100 0.210 0.000 0.866 197 G HN 0.440 nan 8.290 nan 0.000 0.572 198 P HA 0.266 nan 4.420 nan 0.000 0.290 198 P C -1.237 176.237 177.300 0.290 0.000 1.276 198 P CA -0.524 62.738 63.100 0.271 0.000 0.808 198 P CB 1.298 33.148 31.700 0.251 0.000 0.966 199 F N 5.438 125.489 119.950 0.168 0.000 2.361 199 F HA 0.424 4.951 4.527 0.000 0.000 0.364 199 F C -0.577 175.291 175.800 0.113 0.000 1.120 199 F CA -0.687 57.365 58.000 0.086 0.000 1.102 199 F CB 0.660 39.615 39.000 -0.075 0.000 1.183 199 F HN 0.185 nan 8.300 nan 0.000 0.476 200 V N 4.459 124.316 119.914 -0.095 0.000 2.960 200 V HA 0.713 4.833 4.120 0.000 0.000 0.315 200 V C -0.789 175.352 176.094 0.078 0.000 1.087 200 V CA -1.010 61.351 62.300 0.102 0.000 0.982 200 V CB 2.122 34.068 31.823 0.206 0.000 1.039 200 V HN 0.835 nan 8.190 nan 0.000 0.437 201 M N 2.373 122.077 119.600 0.172 0.000 2.518 201 M HA 0.535 5.015 4.480 0.000 0.000 0.300 201 M C -0.780 175.448 176.300 -0.120 0.000 1.175 201 M CA -0.558 54.763 55.300 0.035 0.000 0.890 201 M CB 2.683 35.298 32.600 0.025 0.000 1.710 201 M HN 0.788 nan 8.290 nan 0.000 0.453 202 K N 1.257 121.349 120.400 -0.513 0.000 2.234 202 K HA 0.356 4.676 4.320 0.000 0.000 0.277 202 K C 0.109 176.455 176.600 -0.423 0.000 1.038 202 K CA -0.132 55.607 56.287 -0.914 0.000 0.888 202 K CB 1.500 33.090 32.500 -1.517 0.000 1.091 202 K HN 0.759 nan 8.250 nan 0.000 0.467 203 S N 3.613 119.168 115.700 -0.242 0.000 2.074 203 S HA -0.091 4.379 4.470 0.000 0.000 0.169 203 S C -0.344 174.168 174.600 -0.148 0.000 1.394 203 S CA 0.556 58.685 58.200 -0.119 0.000 1.971 203 S CB -0.334 62.890 63.200 0.040 0.000 0.449 203 S HN 1.028 nan 8.310 nan 0.000 0.364 204 N N 0.797 119.494 118.700 -0.005 0.000 1.604 204 N HA -0.237 4.503 4.740 0.000 0.000 0.396 204 N C -1.015 174.490 175.510 -0.009 0.000 1.139 204 N CA 0.721 53.780 53.050 0.015 0.000 0.747 204 N CB -0.994 37.528 38.487 0.058 0.000 0.960 204 N HN 0.557 nan 8.380 nan 0.000 0.563 205 N N 1.567 120.245 118.700 -0.037 0.000 2.818 205 N HA -0.055 4.685 4.740 0.000 0.000 0.248 205 N C -0.378 175.071 175.510 -0.103 0.000 1.481 205 N CA 0.426 53.424 53.050 -0.087 0.000 0.973 205 N CB 0.077 38.539 38.487 -0.041 0.000 1.334 205 N HN 0.439 nan 8.380 nan 0.000 0.535 206 R N -0.281 120.160 120.500 -0.098 0.000 2.598 206 R HA 0.307 4.647 4.340 0.000 0.000 0.279 206 R C -0.817 175.337 176.300 -0.243 0.000 0.984 206 R CA -0.739 55.295 56.100 -0.110 0.000 0.999 206 R CB 1.023 31.228 30.300 -0.159 0.000 1.114 206 R HN 0.234 nan 8.270 nan 0.000 0.493 207 W N 1.837 123.024 121.300 -0.189 0.000 2.335 207 W HA 0.302 4.962 4.660 0.000 0.000 0.307 207 W C -0.524 175.706 176.519 -0.482 0.000 1.117 207 W CA -0.149 57.059 57.345 -0.229 0.000 1.228 207 W CB 0.529 29.851 29.460 -0.230 0.000 1.240 207 W HN 0.407 nan 8.180 nan 0.000 0.468 208 Y N 1.389 121.683 120.300 -0.010 0.000 2.409 208 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 208 Y C 0.277 176.168 175.900 -0.015 0.000 1.033 208 Y CA -1.191 56.884 58.100 -0.042 0.000 1.094 208 Y CB 1.754 40.194 38.460 -0.033 0.000 1.210 208 Y HN 0.288 nan 8.280 nan 0.000 0.456 209 Q N 3.495 123.367 119.800 0.120 0.000 2.349 209 Q HA 0.243 4.583 4.340 0.000 0.000 0.254 209 Q C -0.001 176.139 176.000 0.234 0.000 0.980 209 Q CA -0.316 55.567 55.803 0.133 0.000 0.924 209 Q CB 0.644 29.423 28.738 0.069 0.000 1.209 209 Q HN 0.803 nan 8.270 nan 0.000 0.445 210 M N 1.834 121.612 119.600 0.297 0.000 2.534 210 M HA 0.295 4.775 4.480 0.000 0.000 0.263 210 M C 0.718 177.241 176.300 0.372 0.000 1.152 210 M CA 0.451 55.911 55.300 0.266 0.000 1.145 210 M CB 0.670 33.361 32.600 0.151 0.000 1.333 210 M HN 0.597 nan 8.290 nan 0.000 0.477 211 G N 0.699 109.782 108.800 0.472 0.000 2.708 211 G HA2 0.728 4.688 3.960 0.000 0.000 0.289 211 G HA3 0.728 4.688 3.960 0.000 0.000 0.289 211 G C -1.528 173.593 174.900 0.369 0.000 1.416 211 G CA -0.620 44.716 45.100 0.393 0.000 0.829 211 G HN 0.120 nan 8.290 nan 0.000 0.480 212 I N 0.514 121.274 120.570 0.317 0.000 2.465 212 I HA 0.286 4.456 4.170 0.000 0.000 0.291 212 I C 0.043 176.339 176.117 0.298 0.000 1.014 212 I CA -1.065 60.414 61.300 0.298 0.000 1.093 212 I CB 2.290 40.425 38.000 0.224 0.000 1.267 212 I HN 0.136 nan 8.210 nan 0.000 0.431 213 V N 5.054 125.149 119.914 0.301 0.000 2.557 213 V HA -0.038 4.082 4.120 0.000 0.000 0.301 213 V C 0.776 176.907 176.094 0.063 0.000 1.026 213 V CA 0.796 63.145 62.300 0.081 0.000 1.137 213 V CB 0.791 32.697 31.823 0.137 0.000 0.917 213 V HN 0.981 nan 8.190 nan 0.000 0.484 214 S N 4.988 120.646 115.700 -0.071 0.000 3.169 214 S HA 0.401 4.871 4.470 0.000 0.000 0.174 214 S C -0.089 174.610 174.600 0.165 0.000 0.696 214 S CA -0.108 58.194 58.200 0.170 0.000 0.819 214 S CB 0.526 63.861 63.200 0.225 0.000 0.867 214 S HN 0.866 nan 8.310 nan 0.000 0.680 215 W N 0.549 121.787 121.300 -0.104 0.000 3.060 215 W HA 0.724 5.384 4.660 0.000 0.000 0.346 215 W C -0.319 176.177 176.519 -0.037 0.000 1.194 215 W CA -0.470 56.810 57.345 -0.108 0.000 1.105 215 W CB 0.417 29.788 29.460 -0.149 0.000 1.487 215 W HN 0.642 nan 8.180 nan 0.000 0.592 216 G N 0.023 108.903 108.800 0.133 0.000 2.554 216 G HA2 0.513 4.474 3.960 0.000 0.000 0.306 216 G HA3 0.513 4.474 3.960 0.000 0.000 0.306 216 G C -1.889 173.124 174.900 0.188 0.000 1.320 216 G CA -0.814 44.265 45.100 -0.035 0.000 0.800 216 G HN 0.532 nan 8.290 nan 0.000 0.481 220 c N 1.124 119.735 118.600 0.019 0.000 3.158 220 c HA 0.729 5.299 4.570 0.000 0.000 0.228 220 c C 0.017 174.110 174.090 0.004 0.000 2.110 220 c CA -0.659 55.674 56.329 0.006 0.000 1.407 220 c CB -1.324 41.185 42.510 -0.002 0.000 2.635 220 c HN 0.573 nan 8.230 nan 0.000 0.509 221 R N 0.222 120.699 120.500 -0.038 0.000 2.725 221 R HA 0.197 4.537 4.340 0.000 0.000 0.254 221 R C -2.007 174.245 176.300 -0.081 0.000 1.076 221 R CA -0.590 55.486 56.100 -0.039 0.000 0.940 221 R CB 0.927 31.212 30.300 -0.024 0.000 1.260 221 R HN 0.216 nan 8.270 nan 0.000 0.466 222 D N 0.664 121.030 120.400 -0.056 0.000 2.425 222 D HA 0.196 4.836 4.640 0.000 0.000 0.247 222 D C 1.345 177.587 176.300 -0.097 0.000 1.147 222 D CA 2.029 55.988 54.000 -0.067 0.000 0.879 222 D CB 1.160 41.946 40.800 -0.023 0.000 1.179 222 D HN 0.795 nan 8.370 nan 0.000 0.456 223 G N 2.026 110.727 108.800 -0.164 0.000 2.217 223 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 223 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 223 G C 0.486 175.227 174.900 -0.266 0.000 0.990 223 G CA 0.063 45.079 45.100 -0.140 0.000 0.627 223 G HN 0.417 nan 8.290 nan 0.000 0.522 224 K N -0.325 119.844 120.400 -0.383 0.000 2.139 224 K HA 0.767 5.087 4.320 0.000 0.000 0.243 224 K C -0.881 175.324 176.600 -0.659 0.000 0.983 224 K CA -0.560 55.548 56.287 -0.297 0.000 0.890 224 K CB 1.312 33.748 32.500 -0.107 0.000 1.090 224 K HN 0.240 nan 8.250 nan 0.000 0.445 225 Y N -1.462 118.860 120.300 0.038 0.000 2.492 225 Y HA 0.376 4.926 4.550 0.000 0.000 0.346 225 Y C 0.734 176.532 175.900 -0.169 0.000 0.997 225 Y CA -1.013 57.033 58.100 -0.089 0.000 1.025 225 Y CB 2.081 40.402 38.460 -0.231 0.000 1.263 225 Y HN 0.704 nan 8.280 nan 0.000 0.454 226 G N 1.237 110.012 108.800 -0.041 0.000 2.539 226 G HA2 0.463 4.423 3.960 0.000 0.000 0.258 226 G HA3 0.463 4.423 3.960 0.000 0.000 0.258 226 G C -1.509 173.046 174.900 -0.574 0.000 1.202 226 G CA -0.193 44.763 45.100 -0.240 0.000 0.851 226 G HN 0.347 nan 8.290 nan 0.000 0.556 227 F N -0.132 119.285 119.950 -0.888 0.000 2.482 227 F HA 0.487 5.015 4.527 0.000 0.000 0.331 227 F C -0.569 174.664 175.800 -0.945 0.000 1.115 227 F CA -0.526 56.944 58.000 -0.882 0.000 0.955 227 F CB 2.031 40.305 39.000 -1.209 0.000 1.136 227 F HN 0.304 nan 8.300 nan 0.000 0.452 228 Y N 0.429 120.402 120.300 -0.545 0.000 2.393 228 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 228 Y C 0.383 175.999 175.900 -0.474 0.000 0.988 228 Y CA -1.281 56.459 58.100 -0.599 0.000 1.078 228 Y CB 1.634 39.330 38.460 -1.274 0.000 1.203 228 Y HN 0.442 nan 8.280 nan 0.000 0.453 229 T N 2.818 117.371 114.554 -0.002 0.000 2.888 229 T HA -0.061 4.289 4.350 0.000 0.000 0.301 229 T C -0.144 174.665 174.700 0.181 0.000 1.001 229 T CA -0.062 62.109 62.100 0.119 0.000 1.147 229 T CB -0.127 68.842 68.868 0.168 0.000 0.931 229 T HN 0.471 nan 8.240 nan 0.000 0.541 230 H N 4.270 123.450 119.070 0.184 0.000 3.109 230 H HA 0.188 4.745 4.556 0.000 0.000 0.266 230 H C 1.033 176.515 175.328 0.257 0.000 1.334 230 H CA -0.622 55.620 56.048 0.323 0.000 1.456 230 H CB -0.175 29.759 29.762 0.286 0.000 1.587 230 H HN 0.401 nan 8.280 nan 0.000 0.500 231 V N 5.522 125.697 119.914 0.436 0.000 2.287 231 V HA -0.299 3.821 4.120 0.000 0.000 0.248 231 V C 2.228 178.540 176.094 0.363 0.000 1.053 231 V CA 1.983 64.494 62.300 0.351 0.000 1.027 231 V CB -0.885 31.116 31.823 0.298 0.000 0.646 231 V HN 0.621 nan 8.190 nan 0.000 0.447 232 F N 1.217 121.353 119.950 0.309 0.000 2.250 232 F HA -0.164 4.363 4.527 0.000 0.000 0.301 232 F C 2.446 178.325 175.800 0.132 0.000 1.077 232 F CA 1.593 59.712 58.000 0.199 0.000 1.348 232 F CB -0.208 38.890 39.000 0.162 0.000 1.040 232 F HN 0.011 nan 8.300 nan 0.000 0.509 233 R N -0.153 120.357 120.500 0.016 0.000 2.193 233 R HA 0.062 4.402 4.340 0.000 0.000 0.213 233 R C 1.692 177.930 176.300 -0.103 0.000 1.055 233 R CA 0.849 56.824 56.100 -0.208 0.000 0.995 233 R CB -0.191 29.954 30.300 -0.257 0.000 0.893 233 R HN 0.364 nan 8.270 nan 0.000 0.459 234 L N 0.606 121.849 121.223 0.032 0.000 2.607 234 L HA 0.106 4.447 4.340 0.000 0.000 0.228 234 L C 2.180 179.152 176.870 0.170 0.000 1.123 234 L CA 0.108 55.026 54.840 0.130 0.000 0.890 234 L CB -0.058 42.098 42.059 0.161 0.000 1.103 234 L HN 0.067 nan 8.230 nan 0.000 0.468 235 K N 1.179 121.591 120.400 0.020 0.000 2.211 235 K HA -0.195 4.125 4.320 0.000 0.000 0.204 235 K C 1.844 178.425 176.600 -0.031 0.000 1.047 235 K CA 1.346 57.625 56.287 -0.013 0.000 0.935 235 K CB 0.155 32.602 32.500 -0.088 0.000 0.728 235 K HN 0.243 nan 8.250 nan 0.000 0.452 236 K N -0.608 119.774 120.400 -0.031 0.000 2.155 236 K HA -0.159 4.161 4.320 0.000 0.000 0.203 236 K C 1.762 178.374 176.600 0.020 0.000 1.052 236 K CA 1.300 57.572 56.287 -0.025 0.000 0.948 236 K CB -0.188 32.297 32.500 -0.025 0.000 0.728 236 K HN 0.341 nan 8.250 nan 0.000 0.448 237 W N 1.906 123.176 121.300 -0.049 0.000 2.418 237 W HA -0.071 4.590 4.660 0.001 0.000 0.292 237 W C 1.404 177.865 176.519 -0.097 0.000 1.213 237 W CA 0.945 58.262 57.345 -0.047 0.000 1.283 237 W CB -0.120 29.373 29.460 0.056 0.000 1.119 237 W HN -0.121 nan 8.180 nan 0.000 0.542 238 I N 1.262 121.733 120.570 -0.165 0.000 2.142 238 I HA -0.383 3.787 4.170 0.000 0.000 0.240 238 I C 2.729 178.528 176.117 -0.530 0.000 1.078 238 I CA 2.165 63.200 61.300 -0.440 0.000 1.343 238 I CB -1.013 36.910 38.000 -0.129 0.000 1.046 238 I HN 0.185 nan 8.210 nan 0.000 0.405 239 Q N 1.920 121.526 119.800 -0.324 0.000 2.119 239 Q HA -0.251 4.089 4.340 0.000 0.000 0.201 239 Q C 2.146 177.942 176.000 -0.340 0.000 0.972 239 Q CA 1.567 57.191 55.803 -0.298 0.000 0.847 239 Q CB -0.534 28.096 28.738 -0.179 0.000 0.903 239 Q HN 0.485 nan 8.270 nan 0.000 0.433 240 K N 1.599 121.796 120.400 -0.339 0.000 2.103 240 K HA -0.170 4.150 4.320 0.000 0.000 0.207 240 K C 2.098 178.432 176.600 -0.442 0.000 1.048 240 K CA 1.699 57.795 56.287 -0.319 0.000 0.930 240 K CB -0.177 32.186 32.500 -0.228 0.000 0.716 240 K HN 0.267 nan 8.250 nan 0.000 0.444 241 V N -0.796 118.694 119.914 -0.706 0.000 2.535 241 V HA -0.040 4.080 4.120 0.000 0.000 0.246 241 V C 1.994 177.658 176.094 -0.716 0.000 1.045 241 V CA 1.019 62.843 62.300 -0.794 0.000 1.058 241 V CB -0.311 30.819 31.823 -1.155 0.000 0.689 241 V HN 0.293 nan 8.190 nan 0.000 0.461 242 I N 0.499 120.601 120.570 -0.779 0.000 2.546 242 I HA -0.063 4.107 4.170 0.000 0.000 0.255 242 I C 1.884 177.808 176.117 -0.322 0.000 1.163 242 I CA 1.595 62.445 61.300 -0.750 0.000 1.457 242 I CB -0.404 37.038 38.000 -0.931 0.000 1.092 242 I HN 0.321 nan 8.210 nan 0.000 0.434 243 D N 0.712 120.953 120.400 -0.265 0.000 2.354 243 D HA 0.059 4.700 4.640 0.000 0.000 0.209 243 D C 0.744 176.978 176.300 -0.110 0.000 1.015 243 D CA 0.196 54.108 54.000 -0.146 0.000 0.867 243 D CB 0.302 41.022 40.800 -0.133 0.000 0.933 243 D HN 0.160 nan 8.370 nan 0.000 0.520 244 R N -1.340 119.067 120.500 -0.155 0.000 3.908 244 R HA -0.194 4.147 4.340 0.000 0.000 0.381 244 R C -0.820 175.421 176.300 -0.098 0.000 1.135 244 R CA 0.201 56.232 56.100 -0.114 0.000 0.990 244 R CB -1.797 28.479 30.300 -0.041 0.000 1.557 244 R HN 0.137 nan 8.270 nan 0.000 0.535 245 L N -2.005 119.146 121.223 -0.121 0.000 5.628 245 L HA 0.162 4.502 4.340 0.000 0.000 0.236 245 L C 0.245 177.062 176.870 -0.089 0.000 1.213 245 L CA 0.897 55.681 54.840 -0.093 0.000 0.793 245 L CB 0.045 42.070 42.059 -0.056 0.000 1.486 245 L HN 0.144 nan 8.230 nan 0.000 0.271 246 G N 0.626 109.366 108.800 -0.099 0.000 3.738 246 G HA2 0.617 4.577 3.960 0.000 0.000 0.241 246 G HA3 0.617 4.577 3.960 0.000 0.000 0.241 246 G C 0.056 174.915 174.900 -0.068 0.000 1.068 246 G CA 0.738 45.786 45.100 -0.086 0.000 0.899 246 G HN 0.704 nan 8.290 nan 0.000 0.519 247 S N 0.000 115.660 115.700 -0.067 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 247 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517