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 1drg_1_A DATA FIRST_RESID 21 DATA SEQUENCE DEVRKNLMDM FRDRQAFSEH TWKMLLSVCR SWAAWCKLNN RKWFPAEPED DATA SEQUENCE VRDYLLYLQA RGLAVKTIQQ HLGQLNMLHR RSGLPRPSDS NAVSLVMRRI DATA SEQUENCE RKENVDAGER AKQALAFERT DFDQVRSLME NSDRCQDIRN LAFLGIAYNT DATA SEQUENCE LLRIAEIARI RVKDISRTDG GRMLIHIGXX XXXXXXXXVE KALSLGVTKL DATA SEQUENCE VERWISVSGV ADDPNNYLFC RVRKNGVAAP SATSQLSTRA LEGIFEATHR DATA SEQUENCE LIYGAKDDSG QRYLAWSGHS ARVGAARDMA RAGVSIPEIM QAGGWTNVNI DATA SEQUENCE VMNFIRNLDS ETGAMVRLLE DGD 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.265 176.300 -0.059 0.000 2.045 21 D CA 0.000 53.961 54.000 -0.064 0.000 0.868 21 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 22 E N 0.791 120.968 120.200 -0.039 0.000 2.068 22 E HA -0.176 4.174 4.350 0.000 0.000 0.207 22 E C 2.168 178.756 176.600 -0.022 0.000 1.032 22 E CA 2.153 58.538 56.400 -0.025 0.000 0.839 22 E CB -0.310 29.381 29.700 -0.015 0.000 0.758 22 E HN 0.248 nan 8.360 nan 0.000 0.457 23 V N 0.672 120.572 119.914 -0.023 0.000 2.255 23 V HA -0.324 3.796 4.120 0.000 0.000 0.247 23 V C 2.201 178.279 176.094 -0.026 0.000 1.051 23 V CA 2.200 64.501 62.300 0.001 0.000 1.018 23 V CB -0.481 31.341 31.823 -0.002 0.000 0.641 23 V HN 0.148 nan 8.190 nan 0.000 0.445 24 R N 0.644 121.063 120.500 -0.136 0.000 2.097 24 R HA -0.175 4.165 4.340 0.000 0.000 0.236 24 R C 2.259 178.510 176.300 -0.083 0.000 1.135 24 R CA 1.937 57.905 56.100 -0.220 0.000 0.934 24 R CB -0.950 29.206 30.300 -0.240 0.000 0.846 24 R HN 0.595 nan 8.270 nan 0.000 0.431 25 K N 0.803 121.166 120.400 -0.062 0.000 1.971 25 K HA -0.210 4.110 4.320 0.000 0.000 0.221 25 K C 1.559 178.149 176.600 -0.017 0.000 1.050 25 K CA 2.361 58.623 56.287 -0.042 0.000 0.967 25 K CB -0.440 32.036 32.500 -0.040 0.000 0.733 25 K HN 0.142 nan 8.250 nan 0.000 0.445 26 N N 1.101 119.800 118.700 -0.002 0.000 2.258 26 N HA -0.176 4.564 4.740 0.000 0.000 0.187 26 N C 1.717 177.255 175.510 0.046 0.000 1.012 26 N CA 1.122 54.180 53.050 0.013 0.000 0.870 26 N CB -0.233 38.263 38.487 0.015 0.000 0.977 26 N HN 0.157 nan 8.380 nan 0.000 0.434 27 L N 0.323 121.598 121.223 0.087 0.000 1.994 27 L HA -0.091 4.249 4.340 0.000 0.000 0.208 27 L C 1.988 178.938 176.870 0.135 0.000 1.071 27 L CA 1.423 56.352 54.840 0.148 0.000 0.745 27 L CB -0.374 41.864 42.059 0.300 0.000 0.892 27 L HN 0.171 nan 8.230 nan 0.000 0.431 28 M N -0.967 118.712 119.600 0.132 0.000 3.646 28 M HA -0.213 4.267 4.480 0.000 0.000 0.298 28 M C 0.211 176.568 176.300 0.094 0.000 1.052 28 M CA 1.201 56.580 55.300 0.132 0.000 1.061 28 M CB -1.364 31.233 32.600 -0.005 0.000 1.164 28 M HN 0.145 nan 8.290 nan 0.000 0.627 29 D N 2.704 123.092 120.400 -0.021 0.000 8.042 29 D HA -0.159 4.481 4.640 0.000 0.000 0.152 29 D C 0.450 176.763 176.300 0.021 0.000 1.198 29 D CA 1.349 55.321 54.000 -0.047 0.000 0.893 29 D CB -0.247 40.530 40.800 -0.038 0.000 1.674 29 D HN 0.593 nan 8.370 nan 0.000 0.952 30 M N -1.677 117.954 119.600 0.051 0.000 1.429 30 M HA 0.108 4.588 4.480 0.000 0.000 0.569 30 M C -0.570 175.835 176.300 0.175 0.000 2.224 30 M CA -0.621 54.734 55.300 0.093 0.000 0.521 30 M CB 0.523 33.175 32.600 0.088 0.000 4.348 30 M HN -0.133 nan 8.290 nan 0.000 0.418 31 F N 3.215 123.126 119.950 -0.065 0.000 2.925 31 F HA -0.229 4.298 4.527 0.000 0.000 0.239 31 F C 1.312 177.102 175.800 -0.017 0.000 1.009 31 F CA 1.293 59.293 58.000 0.001 0.000 0.847 31 F CB -1.190 37.804 39.000 -0.010 0.000 0.719 31 F HN 0.597 nan 8.300 nan 0.000 0.826 32 R N 0.592 121.142 120.500 0.083 0.000 2.373 32 R HA -0.297 4.043 4.340 0.000 0.000 0.175 32 R C 0.594 176.926 176.300 0.054 0.000 0.903 32 R CA 2.589 58.716 56.100 0.046 0.000 0.256 32 R CB -1.439 28.878 30.300 0.029 0.000 0.628 32 R HN 0.662 nan 8.270 nan 0.000 0.234 33 D N 0.420 120.879 120.400 0.099 0.000 2.359 33 D HA 0.146 4.786 4.640 0.000 0.000 0.230 33 D C 0.881 177.304 176.300 0.204 0.000 1.118 33 D CA -0.302 53.765 54.000 0.112 0.000 0.844 33 D CB 0.974 41.833 40.800 0.099 0.000 1.059 33 D HN 0.130 nan 8.370 nan 0.000 0.493 34 R N 1.660 122.215 120.500 0.091 0.000 2.096 34 R HA -0.225 4.115 4.340 0.000 0.000 0.240 34 R C 1.821 178.496 176.300 0.626 0.000 1.139 34 R CA 1.496 57.633 56.100 0.062 0.000 0.952 34 R CB -0.079 30.192 30.300 -0.047 0.000 0.854 34 R HN 0.555 nan 8.270 nan 0.000 0.436 35 Q N -0.468 119.526 119.800 0.324 0.000 2.458 35 Q HA -0.177 4.163 4.340 0.000 0.000 0.215 35 Q C 1.594 177.713 176.000 0.198 0.000 0.989 35 Q CA 1.181 57.129 55.803 0.242 0.000 0.895 35 Q CB -0.016 28.798 28.738 0.126 0.000 0.934 35 Q HN 0.429 nan 8.270 nan 0.000 0.475 36 A N -0.575 122.408 122.820 0.272 0.000 1.969 36 A HA -0.014 4.306 4.320 0.000 0.000 0.218 36 A C 0.493 177.906 177.584 -0.285 0.000 1.169 36 A CA 0.886 52.939 52.037 0.026 0.000 0.635 36 A CB 0.082 19.157 19.000 0.124 0.000 0.810 36 A HN 0.343 nan 8.150 nan 0.000 0.445 37 F N -1.544 118.413 119.950 0.012 0.000 2.640 37 F HA 0.425 4.952 4.527 0.000 0.000 0.324 37 F C 0.801 176.314 175.800 -0.478 0.000 1.077 37 F CA -0.524 57.162 58.000 -0.523 0.000 0.965 37 F CB 1.647 39.801 39.000 -1.410 0.000 1.351 37 F HN 0.029 nan 8.300 nan 0.000 0.487 38 S N 0.227 115.818 115.700 -0.183 0.000 2.592 38 S HA 0.127 4.597 4.470 0.000 0.000 0.271 38 S C 0.682 175.197 174.600 -0.143 0.000 1.326 38 S CA -0.601 57.536 58.200 -0.105 0.000 1.024 38 S CB 1.342 64.528 63.200 -0.024 0.000 0.921 38 S HN 0.658 nan 8.310 nan 0.000 0.527 39 E N 0.622 120.841 120.200 0.032 0.000 2.153 39 E HA -0.154 4.196 4.350 0.000 0.000 0.194 39 E C 1.630 178.255 176.600 0.041 0.000 0.988 39 E CA 1.156 57.625 56.400 0.114 0.000 0.811 39 E CB -0.383 29.328 29.700 0.019 0.000 0.746 39 E HN 0.760 nan 8.360 nan 0.000 0.466 40 H N -0.165 118.897 119.070 -0.014 0.000 2.423 40 H HA -0.010 4.546 4.556 0.000 0.000 0.297 40 H C 1.954 177.225 175.328 -0.095 0.000 1.075 40 H CA 1.545 57.569 56.048 -0.041 0.000 1.342 40 H CB -0.053 29.681 29.762 -0.048 0.000 1.395 40 H HN 0.106 nan 8.280 nan 0.000 0.530 41 T N -0.550 113.961 114.554 -0.072 0.000 2.896 41 T HA -0.130 4.220 4.350 0.000 0.000 0.263 41 T C 1.903 176.457 174.700 -0.242 0.000 1.050 41 T CA 0.820 62.760 62.100 -0.266 0.000 1.140 41 T CB -0.349 68.219 68.868 -0.500 0.000 0.877 41 T HN 0.475 nan 8.240 nan 0.000 0.457 42 W N 1.906 123.161 121.300 -0.074 0.000 2.402 42 W HA 0.024 4.684 4.660 0.000 0.000 0.286 42 W C 2.530 178.988 176.519 -0.100 0.000 1.221 42 W CA 0.277 57.552 57.345 -0.117 0.000 1.257 42 W CB -0.006 29.404 29.460 -0.082 0.000 1.120 42 W HN 0.160 nan 8.180 nan 0.000 0.551 43 K N 0.112 120.601 120.400 0.149 0.000 2.002 43 K HA -0.223 4.097 4.320 0.000 0.000 0.209 43 K C 1.982 178.598 176.600 0.026 0.000 1.048 43 K CA 1.435 57.773 56.287 0.085 0.000 0.930 43 K CB -0.304 32.258 32.500 0.104 0.000 0.714 43 K HN -0.022 nan 8.250 nan 0.000 0.438 44 M N 1.149 120.742 119.600 -0.011 0.000 2.117 44 M HA -0.135 4.345 4.480 0.000 0.000 0.262 44 M C 2.267 178.518 176.300 -0.081 0.000 1.065 44 M CA 1.069 56.329 55.300 -0.066 0.000 1.114 44 M CB -1.137 31.402 32.600 -0.101 0.000 1.361 44 M HN 0.254 nan 8.290 nan 0.000 0.408 45 L N 0.263 121.445 121.223 -0.069 0.000 2.013 45 L HA -0.202 4.138 4.340 0.000 0.000 0.212 45 L C 2.186 179.038 176.870 -0.029 0.000 1.073 45 L CA 1.753 56.561 54.840 -0.053 0.000 0.753 45 L CB -0.681 41.365 42.059 -0.022 0.000 0.890 45 L HN 0.244 nan 8.230 nan 0.000 0.432 46 L N -1.536 119.679 121.223 -0.013 0.000 1.994 46 L HA -0.221 4.119 4.340 0.000 0.000 0.208 46 L C 2.702 179.556 176.870 -0.027 0.000 1.071 46 L CA 1.575 56.402 54.840 -0.023 0.000 0.745 46 L CB -0.848 41.204 42.059 -0.013 0.000 0.892 46 L HN 0.341 nan 8.230 nan 0.000 0.431 47 S N -0.378 115.306 115.700 -0.027 0.000 2.359 47 S HA -0.203 4.267 4.470 0.000 0.000 0.222 47 S C 1.977 176.564 174.600 -0.022 0.000 1.038 47 S CA 1.720 59.907 58.200 -0.022 0.000 1.051 47 S CB -0.237 62.941 63.200 -0.037 0.000 0.944 47 S HN 0.183 nan 8.310 nan 0.000 0.433 48 V N 0.986 120.841 119.914 -0.098 0.000 2.231 48 V HA -0.290 3.830 4.120 0.000 0.000 0.248 48 V C 2.656 178.805 176.094 0.092 0.000 1.054 48 V CA 2.148 64.388 62.300 -0.100 0.000 1.015 48 V CB -1.145 30.566 31.823 -0.187 0.000 0.638 48 V HN 0.682 nan 8.190 nan 0.000 0.444 49 C N -0.725 118.601 119.300 0.044 0.000 2.403 49 C HA -0.189 4.271 4.460 0.000 0.000 0.277 49 C C 2.945 177.920 174.990 -0.024 0.000 1.248 49 C CA 1.322 60.363 59.018 0.038 0.000 1.762 49 C CB -1.299 26.414 27.740 -0.045 0.000 2.014 49 C HN 0.478 nan 8.230 nan 0.000 0.486 50 R N 0.164 120.653 120.500 -0.019 0.000 2.075 50 R HA -0.119 4.221 4.340 0.000 0.000 0.232 50 R C 2.562 178.893 176.300 0.051 0.000 1.126 50 R CA 1.653 57.734 56.100 -0.031 0.000 0.963 50 R CB -0.427 29.867 30.300 -0.010 0.000 0.858 50 R HN 0.581 nan 8.270 nan 0.000 0.435 51 S N 0.477 116.277 115.700 0.167 0.000 2.343 51 S HA -0.205 4.265 4.470 0.000 0.000 0.219 51 S C 1.744 176.557 174.600 0.355 0.000 1.033 51 S CA 1.245 59.640 58.200 0.325 0.000 1.014 51 S CB -0.588 62.921 63.200 0.515 0.000 0.915 51 S HN 0.624 nan 8.310 nan 0.000 0.435 52 W N 2.235 123.568 121.300 0.055 0.000 2.318 52 W HA -0.244 4.416 4.660 0.000 0.000 0.313 52 W C 2.251 178.758 176.519 -0.019 0.000 1.221 52 W CA 1.782 58.949 57.345 -0.297 0.000 1.266 52 W CB -0.910 28.357 29.460 -0.321 0.000 1.150 52 W HN 0.490 nan 8.180 nan 0.000 0.496 53 A N 1.200 123.912 122.820 -0.181 0.000 1.877 53 A HA -0.101 4.219 4.320 0.000 0.000 0.216 53 A C 2.211 179.666 177.584 -0.215 0.000 1.186 53 A CA 2.893 54.726 52.037 -0.340 0.000 0.620 53 A CB -1.421 17.334 19.000 -0.409 0.000 0.822 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 A N -1.612 121.158 122.820 -0.084 0.000 1.902 54 A HA -0.167 4.153 4.320 0.000 0.000 0.217 54 A C 2.008 179.568 177.584 -0.040 0.000 1.181 54 A CA 1.579 53.592 52.037 -0.040 0.000 0.623 54 A CB -0.936 18.085 19.000 0.035 0.000 0.818 54 A HN 0.858 nan 8.150 nan 0.000 0.443 55 W N 0.114 121.289 121.300 -0.208 0.000 2.354 55 W HA -0.246 4.414 4.660 0.000 0.000 0.315 55 W C 2.407 178.721 176.519 -0.342 0.000 1.206 55 W CA 2.051 59.236 57.345 -0.266 0.000 1.290 55 W CB -0.723 28.642 29.460 -0.158 0.000 1.152 55 W HN 0.347 nan 8.180 nan 0.000 0.489 56 C N 0.749 119.899 119.300 -0.250 0.000 2.401 56 C HA -0.233 4.227 4.460 0.000 0.000 0.276 56 C C 2.687 177.470 174.990 -0.344 0.000 1.233 56 C CA 1.714 60.475 59.018 -0.429 0.000 1.753 56 C CB -1.493 25.938 27.740 -0.516 0.000 2.029 56 C HN 0.476 nan 8.230 nan 0.000 0.478 57 K N 0.782 121.030 120.400 -0.253 0.000 1.965 57 K HA -0.174 4.146 4.320 0.000 0.000 0.218 57 K C 1.855 178.321 176.600 -0.224 0.000 1.048 57 K CA 1.689 57.867 56.287 -0.181 0.000 0.960 57 K CB -0.968 31.453 32.500 -0.132 0.000 0.732 57 K HN 0.184 nan 8.250 nan 0.000 0.444 58 L N 1.814 122.892 121.223 -0.242 0.000 2.064 58 L HA -0.227 4.113 4.340 0.000 0.000 0.216 58 L C 1.076 177.744 176.870 -0.337 0.000 1.077 58 L CA 2.032 56.717 54.840 -0.258 0.000 0.766 58 L CB -0.721 41.174 42.059 -0.274 0.000 0.890 58 L HN 0.423 nan 8.230 nan 0.000 0.435 59 N N 0.074 118.454 118.700 -0.533 0.000 2.276 59 N HA -0.024 4.716 4.740 0.000 0.000 0.212 59 N C -0.146 175.115 175.510 -0.415 0.000 1.127 59 N CA 0.113 52.817 53.050 -0.578 0.000 0.834 59 N CB -0.261 37.590 38.487 -1.062 0.000 1.014 59 N HN 0.411 nan 8.380 nan 0.000 0.491 60 N N 1.955 120.475 118.700 -0.301 0.000 2.667 60 N HA -0.165 4.575 4.740 0.000 0.000 0.263 60 N C -0.924 174.479 175.510 -0.180 0.000 1.038 60 N CA 0.852 53.786 53.050 -0.194 0.000 0.749 60 N CB -0.251 38.151 38.487 -0.141 0.000 0.892 60 N HN 0.314 nan 8.380 nan 0.000 0.546 61 R N 0.582 120.960 120.500 -0.203 0.000 2.892 61 R HA 0.379 4.719 4.340 0.000 0.000 0.265 61 R C 0.027 176.320 176.300 -0.012 0.000 1.025 61 R CA -0.961 55.076 56.100 -0.106 0.000 0.982 61 R CB 0.626 30.852 30.300 -0.125 0.000 1.185 61 R HN 0.009 nan 8.270 nan 0.000 0.484 62 K N 2.673 123.122 120.400 0.082 0.000 2.349 62 K HA 0.045 4.365 4.320 0.000 0.000 0.289 62 K C 1.092 177.875 176.600 0.306 0.000 1.064 62 K CA -0.245 56.128 56.287 0.142 0.000 0.947 62 K CB 0.094 32.653 32.500 0.098 0.000 1.007 62 K HN 0.673 nan 8.250 nan 0.000 0.478 63 W N 5.729 127.133 121.300 0.174 0.000 2.355 63 W HA -0.079 4.581 4.660 0.000 0.000 0.309 63 W C -0.626 176.335 176.519 0.737 0.000 1.206 63 W CA 0.335 57.929 57.345 0.416 0.000 1.284 63 W CB 0.027 29.611 29.460 0.207 0.000 1.145 63 W HN 0.425 nan 8.180 nan 0.000 0.502 64 F N 2.235 121.931 119.950 -0.423 0.000 2.596 64 F HA 0.482 5.009 4.527 0.000 0.000 0.311 64 F C -2.273 173.306 175.800 -0.368 0.000 1.116 64 F CA -2.604 55.049 58.000 -0.579 0.000 0.957 64 F CB 0.906 39.118 39.000 -1.314 0.000 1.250 64 F HN -0.341 nan 8.300 nan 0.000 0.444 65 P HA 0.439 nan 4.420 nan 0.000 0.272 65 P C -1.432 175.624 177.300 -0.406 0.000 1.240 65 P CA -0.504 61.644 63.100 -1.586 0.000 0.791 65 P CB 0.709 31.782 31.700 -1.046 0.000 0.978 66 A N 0.977 123.826 122.820 0.048 0.000 2.301 66 A HA 0.290 4.610 4.320 0.000 0.000 0.298 66 A C -0.030 177.619 177.584 0.108 0.000 1.185 66 A CA -0.409 51.774 52.037 0.244 0.000 0.830 66 A CB -0.161 18.911 19.000 0.120 0.000 1.112 66 A HN 0.546 nan 8.150 nan 0.000 0.508 67 E N 3.092 123.400 120.200 0.180 0.000 2.259 67 E HA 0.246 4.596 4.350 0.000 0.000 0.281 67 E C -1.659 175.012 176.600 0.119 0.000 1.037 67 E CA -1.676 54.795 56.400 0.117 0.000 0.854 67 E CB 1.097 30.874 29.700 0.129 0.000 1.051 67 E HN 0.431 nan 8.360 nan 0.000 0.409 68 P HA -0.261 nan 4.420 nan 0.000 0.215 68 P C 0.442 177.794 177.300 0.086 0.000 1.163 68 P CA 1.423 64.543 63.100 0.032 0.000 0.894 68 P CB 0.222 31.929 31.700 0.013 0.000 0.791 69 E N -0.779 119.485 120.200 0.106 0.000 2.265 69 E HA -0.177 4.173 4.350 0.000 0.000 0.196 69 E C 1.330 178.059 176.600 0.214 0.000 0.996 69 E CA 0.992 57.471 56.400 0.131 0.000 0.832 69 E CB -0.576 29.191 29.700 0.111 0.000 0.756 69 E HN 0.378 nan 8.360 nan 0.000 0.491 70 D N 0.401 120.970 120.400 0.282 0.000 2.137 70 D HA -0.063 4.577 4.640 0.000 0.000 0.202 70 D C 2.178 178.763 176.300 0.475 0.000 0.970 70 D CA 0.473 54.763 54.000 0.483 0.000 0.837 70 D CB -0.043 41.096 40.800 0.565 0.000 0.981 70 D HN -0.016 nan 8.370 nan 0.000 0.475 71 V N 1.457 121.556 119.914 0.308 0.000 2.261 71 V HA -0.227 3.893 4.120 0.000 0.000 0.246 71 V C 2.612 178.791 176.094 0.141 0.000 1.047 71 V CA 1.673 64.061 62.300 0.147 0.000 1.015 71 V CB -0.494 31.288 31.823 -0.067 0.000 0.642 71 V HN 0.164 nan 8.190 nan 0.000 0.446 72 R N 0.264 120.829 120.500 0.109 0.000 2.113 72 R HA -0.252 4.088 4.340 0.000 0.000 0.244 72 R C 1.947 178.305 176.300 0.097 0.000 1.142 72 R CA 2.474 58.623 56.100 0.082 0.000 0.953 72 R CB -0.549 29.798 30.300 0.077 0.000 0.860 72 R HN 0.511 nan 8.270 nan 0.000 0.438 73 D N -0.672 119.832 120.400 0.174 0.000 2.224 73 D HA -0.155 4.485 4.640 0.000 0.000 0.205 73 D C 1.558 177.911 176.300 0.088 0.000 0.965 73 D CA 0.857 54.995 54.000 0.230 0.000 0.852 73 D CB -0.295 40.755 40.800 0.416 0.000 0.947 73 D HN 0.364 nan 8.370 nan 0.000 0.494 74 Y N 1.542 121.606 120.300 -0.394 0.000 2.242 74 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 74 Y C 2.053 177.783 175.900 -0.283 0.000 1.137 74 Y CA 1.109 58.700 58.100 -0.849 0.000 1.181 74 Y CB -0.261 37.723 38.460 -0.793 0.000 0.989 74 Y HN -0.119 nan 8.280 nan 0.000 0.527 75 L N -0.561 120.528 121.223 -0.223 0.000 2.027 75 L HA -0.225 4.115 4.340 0.000 0.000 0.206 75 L C 2.479 179.216 176.870 -0.222 0.000 1.074 75 L CA 1.253 55.936 54.840 -0.262 0.000 0.745 75 L CB -0.884 41.117 42.059 -0.096 0.000 0.898 75 L HN 0.249 nan 8.230 nan 0.000 0.433 76 L N -0.958 120.209 121.223 -0.094 0.000 2.043 76 L HA -0.300 4.040 4.340 0.000 0.000 0.212 76 L C 2.751 179.592 176.870 -0.049 0.000 1.075 76 L CA 1.556 56.372 54.840 -0.041 0.000 0.752 76 L CB -0.706 41.377 42.059 0.041 0.000 0.891 76 L HN 0.269 nan 8.230 nan 0.000 0.432 77 Y N 0.753 120.961 120.300 -0.152 0.000 2.165 77 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 77 Y C 2.272 178.040 175.900 -0.220 0.000 1.155 77 Y CA 1.570 59.597 58.100 -0.123 0.000 1.164 77 Y CB -0.346 38.048 38.460 -0.111 0.000 0.978 77 Y HN 0.007 nan 8.280 nan 0.000 0.513 78 L N 0.169 121.020 121.223 -0.619 0.000 2.017 78 L HA -0.241 4.099 4.340 0.000 0.000 0.208 78 L C 2.756 179.366 176.870 -0.434 0.000 1.073 78 L CA 1.916 56.357 54.840 -0.665 0.000 0.745 78 L CB -0.827 40.831 42.059 -0.669 0.000 0.894 78 L HN 0.294 nan 8.230 nan 0.000 0.432 79 Q N 0.417 120.036 119.800 -0.302 0.000 2.061 79 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 79 Q C 2.188 178.080 176.000 -0.180 0.000 0.984 79 Q CA 1.898 57.583 55.803 -0.196 0.000 0.846 79 Q CB -0.153 28.506 28.738 -0.131 0.000 0.902 79 Q HN 0.514 nan 8.270 nan 0.000 0.421 80 A N 1.166 123.880 122.820 -0.176 0.000 2.225 80 A HA -0.156 4.164 4.320 0.000 0.000 0.215 80 A C 1.683 179.167 177.584 -0.168 0.000 1.164 80 A CA 1.210 53.171 52.037 -0.126 0.000 0.710 80 A CB -0.464 18.507 19.000 -0.048 0.000 0.780 80 A HN 0.549 nan 8.150 nan 0.000 0.473 81 R N -2.151 118.185 120.500 -0.275 0.000 2.362 81 R HA 0.388 4.728 4.340 0.000 0.000 0.227 81 R C 1.004 177.200 176.300 -0.174 0.000 0.905 81 R CA 0.675 56.626 56.100 -0.248 0.000 1.067 81 R CB -0.295 29.795 30.300 -0.350 0.000 1.078 81 R HN 0.655 nan 8.270 nan 0.000 0.516 82 G N 1.352 110.059 108.800 -0.155 0.000 2.144 82 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 82 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 82 G C -0.102 174.728 174.900 -0.116 0.000 0.988 82 G CA -0.238 44.794 45.100 -0.114 0.000 0.659 82 G HN 0.149 nan 8.290 nan 0.000 0.522 83 L N 0.806 121.937 121.223 -0.154 0.000 2.395 83 L HA 0.637 4.977 4.340 0.000 0.000 0.269 83 L C 1.363 178.170 176.870 -0.105 0.000 1.133 83 L CA -0.225 54.533 54.840 -0.137 0.000 0.812 83 L CB 1.082 43.023 42.059 -0.196 0.000 1.125 83 L HN 0.355 nan 8.230 nan 0.000 0.452 84 A N 2.684 125.461 122.820 -0.071 0.000 2.429 84 A HA 0.184 4.504 4.320 0.000 0.000 0.242 84 A C 1.210 178.764 177.584 -0.050 0.000 1.088 84 A CA -0.379 51.628 52.037 -0.049 0.000 0.784 84 A CB 0.491 19.476 19.000 -0.026 0.000 1.038 84 A HN 0.599 nan 8.150 nan 0.000 0.501 85 V N 1.339 121.230 119.914 -0.038 0.000 2.343 85 V HA -0.215 3.905 4.120 0.000 0.000 0.247 85 V C 2.514 178.596 176.094 -0.020 0.000 1.051 85 V CA 2.504 64.784 62.300 -0.034 0.000 1.036 85 V CB -0.847 30.962 31.823 -0.024 0.000 0.654 85 V HN 0.999 nan 8.190 nan 0.000 0.451 86 K N -0.457 119.938 120.400 -0.009 0.000 2.103 86 K HA -0.175 4.145 4.320 0.000 0.000 0.207 86 K C 2.181 178.790 176.600 0.014 0.000 1.048 86 K CA 1.909 58.197 56.287 0.003 0.000 0.930 86 K CB -0.275 32.230 32.500 0.008 0.000 0.716 86 K HN 0.491 nan 8.250 nan 0.000 0.444 87 T N 0.898 115.460 114.554 0.013 0.000 2.812 87 T HA -0.035 4.315 4.350 0.000 0.000 0.264 87 T C 1.725 176.489 174.700 0.107 0.000 1.042 87 T CA 1.098 63.235 62.100 0.061 0.000 1.140 87 T CB -0.090 68.792 68.868 0.023 0.000 0.870 87 T HN 0.141 nan 8.240 nan 0.000 0.445 88 I N 1.012 121.575 120.570 -0.012 0.000 2.179 88 I HA -0.187 3.983 4.170 0.000 0.000 0.242 88 I C 2.916 179.050 176.117 0.030 0.000 1.088 88 I CA 1.094 62.361 61.300 -0.055 0.000 1.357 88 I CB -0.444 37.490 38.000 -0.110 0.000 1.051 88 I HN 0.164 nan 8.210 nan 0.000 0.409 89 Q N 0.412 120.223 119.800 0.019 0.000 2.112 89 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 89 Q C 2.133 178.156 176.000 0.038 0.000 0.987 89 Q CA 2.000 57.815 55.803 0.019 0.000 0.858 89 Q CB -0.336 28.406 28.738 0.007 0.000 0.905 89 Q HN 0.524 nan 8.270 nan 0.000 0.420 90 Q N -0.031 119.805 119.800 0.060 0.000 1.993 90 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 90 Q C 1.926 177.956 176.000 0.051 0.000 0.984 90 Q CA 1.662 57.486 55.803 0.035 0.000 0.837 90 Q CB -0.306 28.442 28.738 0.018 0.000 0.902 90 Q HN 0.533 nan 8.270 nan 0.000 0.423 91 H N -0.529 118.555 119.070 0.024 0.000 2.353 91 H HA -0.171 4.385 4.556 0.000 0.000 0.298 91 H C 2.062 177.426 175.328 0.061 0.000 1.103 91 H CA 1.494 57.597 56.048 0.093 0.000 1.293 91 H CB -0.134 29.735 29.762 0.178 0.000 1.372 91 H HN 0.290 nan 8.280 nan 0.000 0.501 92 L N 0.939 122.259 121.223 0.161 0.000 1.976 92 L HA -0.063 4.277 4.340 0.000 0.000 0.209 92 L C 2.654 179.528 176.870 0.005 0.000 1.071 92 L CA 2.149 57.021 54.840 0.054 0.000 0.746 92 L CB -1.188 40.886 42.059 0.024 0.000 0.890 92 L HN 0.228 nan 8.230 nan 0.000 0.432 93 G N -1.161 107.641 108.800 0.003 0.000 2.476 93 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 93 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 93 G C 1.393 176.274 174.900 -0.032 0.000 1.164 93 G CA 0.830 45.918 45.100 -0.020 0.000 0.768 93 G HN 0.522 nan 8.290 nan 0.000 0.560 94 Q N 0.048 119.822 119.800 -0.044 0.000 2.124 94 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 94 Q C 2.773 178.782 176.000 0.016 0.000 0.977 94 Q CA 0.665 56.439 55.803 -0.049 0.000 0.850 94 Q CB -0.474 28.222 28.738 -0.071 0.000 0.901 94 Q HN 0.502 nan 8.270 nan 0.000 0.429 95 L N 0.803 122.021 121.223 -0.008 0.000 2.056 95 L HA -0.189 4.151 4.340 0.000 0.000 0.207 95 L C 2.029 178.919 176.870 0.033 0.000 1.078 95 L CA 0.872 55.693 54.840 -0.031 0.000 0.749 95 L CB -0.368 41.559 42.059 -0.220 0.000 0.901 95 L HN 0.216 nan 8.230 nan 0.000 0.433 96 N N -0.148 118.544 118.700 -0.012 0.000 2.120 96 N HA -0.230 4.510 4.740 0.000 0.000 0.188 96 N C 1.739 177.324 175.510 0.125 0.000 1.024 96 N CA 1.343 54.401 53.050 0.013 0.000 0.852 96 N CB -0.212 38.274 38.487 -0.002 0.000 1.003 96 N HN 0.290 nan 8.380 nan 0.000 0.424 97 M N 0.417 120.088 119.600 0.119 0.000 2.126 97 M HA -0.185 4.295 4.480 0.000 0.000 0.259 97 M C 1.863 178.332 176.300 0.280 0.000 1.073 97 M CA 1.430 56.834 55.300 0.173 0.000 1.103 97 M CB -0.476 32.177 32.600 0.089 0.000 1.284 97 M HN 0.110 nan 8.290 nan 0.000 0.420 98 L N -0.009 121.403 121.223 0.316 0.000 2.017 98 L HA -0.409 3.931 4.340 0.000 0.000 0.234 98 L C 2.663 179.688 176.870 0.258 0.000 1.097 98 L CA 2.256 57.283 54.840 0.313 0.000 0.816 98 L CB -1.562 40.654 42.059 0.262 0.000 0.914 98 L HN 0.538 nan 8.230 nan 0.000 0.444 99 H N -1.064 118.185 119.070 0.299 0.000 2.252 99 H HA -0.277 4.279 4.556 0.000 0.000 0.292 99 H C 2.395 177.830 175.328 0.178 0.000 1.082 99 H CA 2.191 58.433 56.048 0.322 0.000 1.229 99 H CB -0.288 29.588 29.762 0.191 0.000 1.353 99 H HN 0.285 nan 8.280 nan 0.000 0.488 100 R N 0.795 121.450 120.500 0.259 0.000 2.122 100 R HA -0.194 4.146 4.340 0.000 0.000 0.236 100 R C 2.594 178.966 176.300 0.120 0.000 1.129 100 R CA 1.547 57.744 56.100 0.162 0.000 0.925 100 R CB -0.089 30.301 30.300 0.150 0.000 0.850 100 R HN 0.082 nan 8.270 nan 0.000 0.431 101 R N 0.703 121.281 120.500 0.130 0.000 2.171 101 R HA -0.099 4.241 4.340 0.000 0.000 0.232 101 R C 1.663 177.922 176.300 -0.068 0.000 1.116 101 R CA 2.257 58.365 56.100 0.014 0.000 0.901 101 R CB -1.188 29.070 30.300 -0.070 0.000 0.850 101 R HN 0.308 nan 8.270 nan 0.000 0.431 102 S N 0.629 116.273 115.700 -0.093 0.000 3.170 102 S HA 0.058 4.528 4.470 0.000 0.000 0.252 102 S C 0.765 175.379 174.600 0.023 0.000 1.047 102 S CA 0.627 58.783 58.200 -0.073 0.000 1.194 102 S CB -0.965 62.175 63.200 -0.100 0.000 0.916 102 S HN 0.648 nan 8.310 nan 0.000 0.506 103 G N 1.313 110.125 108.800 0.021 0.000 2.424 103 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 103 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 103 G C -0.194 174.737 174.900 0.051 0.000 0.939 103 G CA 0.392 45.512 45.100 0.033 0.000 1.143 103 G HN 0.559 nan 8.290 nan 0.000 0.507 104 L N -0.907 120.370 121.223 0.090 0.000 2.327 104 L HA 0.616 4.956 4.340 0.000 0.000 0.258 104 L C -2.093 174.842 176.870 0.108 0.000 1.024 104 L CA -2.862 52.028 54.840 0.083 0.000 0.825 104 L CB 1.817 43.914 42.059 0.062 0.000 1.386 104 L HN -0.134 nan 8.230 nan 0.000 0.417 105 P HA 0.130 nan 4.420 nan 0.000 0.268 105 P C -0.963 176.375 177.300 0.065 0.000 1.208 105 P CA -0.270 62.861 63.100 0.053 0.000 0.777 105 P CB 0.438 32.151 31.700 0.021 0.000 0.875 106 R N 3.714 124.229 120.500 0.025 0.000 2.234 106 R HA 0.149 4.489 4.340 0.000 0.000 0.324 106 R C -1.468 174.772 176.300 -0.099 0.000 1.054 106 R CA -1.469 54.620 56.100 -0.018 0.000 0.912 106 R CB 0.182 30.483 30.300 0.002 0.000 1.030 106 R HN 0.397 nan 8.270 nan 0.000 0.455 107 P HA -0.258 nan 4.420 nan 0.000 0.218 107 P C 1.098 178.332 177.300 -0.111 0.000 1.154 107 P CA 1.437 64.405 63.100 -0.220 0.000 0.872 107 P CB 0.251 31.753 31.700 -0.329 0.000 0.790 108 S N -1.126 114.521 115.700 -0.088 0.000 2.392 108 S HA -0.152 4.318 4.470 0.000 0.000 0.232 108 S C 0.739 175.321 174.600 -0.031 0.000 1.041 108 S CA 1.183 59.355 58.200 -0.047 0.000 1.026 108 S CB -1.044 62.138 63.200 -0.030 0.000 0.845 108 S HN 0.209 nan 8.310 nan 0.000 0.465 109 D N 2.074 122.457 120.400 -0.029 0.000 2.558 109 D HA 0.320 4.960 4.640 0.000 0.000 0.221 109 D C -0.928 175.360 176.300 -0.020 0.000 1.143 109 D CA 0.288 54.278 54.000 -0.016 0.000 1.010 109 D CB 0.466 41.262 40.800 -0.007 0.000 1.068 109 D HN 0.043 nan 8.370 nan 0.000 0.511 110 S N 0.706 116.396 115.700 -0.018 0.000 2.605 110 S HA 0.097 4.567 4.470 0.000 0.000 0.279 110 S C 0.949 175.546 174.600 -0.006 0.000 1.166 110 S CA -0.785 57.407 58.200 -0.014 0.000 0.975 110 S CB 1.464 64.651 63.200 -0.023 0.000 1.111 110 S HN 0.285 nan 8.310 nan 0.000 0.465 111 N N 2.067 120.767 118.700 0.000 0.000 2.091 111 N HA -0.258 4.482 4.740 0.000 0.000 0.193 111 N C 2.017 177.531 175.510 0.006 0.000 1.021 111 N CA 1.700 54.752 53.050 0.003 0.000 0.862 111 N CB -0.089 38.402 38.487 0.006 0.000 1.018 111 N HN 0.711 nan 8.380 nan 0.000 0.429 112 A N 0.397 123.223 122.820 0.011 0.000 1.865 112 A HA -0.140 4.180 4.320 0.000 0.000 0.217 112 A C 2.375 179.966 177.584 0.013 0.000 1.191 112 A CA 1.550 53.598 52.037 0.018 0.000 0.623 112 A CB -0.865 18.153 19.000 0.030 0.000 0.826 112 A HN 0.136 nan 8.150 nan 0.000 0.444 113 V N -0.031 119.885 119.914 0.003 0.000 2.270 113 V HA -0.223 3.897 4.120 0.000 0.000 0.245 113 V C 2.735 178.826 176.094 -0.006 0.000 1.043 113 V CA 2.210 64.507 62.300 -0.005 0.000 1.014 113 V CB -1.186 30.622 31.823 -0.025 0.000 0.645 113 V HN 0.559 nan 8.190 nan 0.000 0.447 114 S N 0.565 116.261 115.700 -0.007 0.000 2.369 114 S HA -0.260 4.210 4.470 0.000 0.000 0.225 114 S C 1.972 176.570 174.600 -0.003 0.000 1.043 114 S CA 1.970 60.166 58.200 -0.005 0.000 1.074 114 S CB -0.676 62.522 63.200 -0.003 0.000 0.962 114 S HN 0.373 nan 8.310 nan 0.000 0.433 115 L N 2.385 123.608 121.223 0.001 0.000 2.021 115 L HA -0.140 4.200 4.340 0.000 0.000 0.215 115 L C 2.426 179.297 176.870 0.001 0.000 1.074 115 L CA 1.841 56.683 54.840 0.003 0.000 0.760 115 L CB -1.441 40.622 42.059 0.007 0.000 0.889 115 L HN 0.350 nan 8.230 nan 0.000 0.433 116 V N -3.200 116.715 119.914 0.002 0.000 2.295 116 V HA -0.308 3.812 4.120 0.000 0.000 0.246 116 V C 2.548 178.636 176.094 -0.010 0.000 1.049 116 V CA 1.566 63.865 62.300 -0.001 0.000 1.024 116 V CB -1.039 30.785 31.823 0.002 0.000 0.648 116 V HN 0.324 nan 8.190 nan 0.000 0.447 117 M N 0.229 119.822 119.600 -0.011 0.000 2.267 117 M HA -0.151 4.329 4.480 0.000 0.000 0.263 117 M C 2.323 178.615 176.300 -0.013 0.000 1.063 117 M CA 2.006 57.297 55.300 -0.015 0.000 1.090 117 M CB -1.273 31.319 32.600 -0.013 0.000 1.392 117 M HN 0.561 nan 8.290 nan 0.000 0.422 118 R N -0.196 120.299 120.500 -0.009 0.000 2.062 118 R HA -0.048 4.292 4.340 0.000 0.000 0.226 118 R C 2.284 178.579 176.300 -0.008 0.000 1.125 118 R CA 1.071 57.166 56.100 -0.008 0.000 0.966 118 R CB -0.032 30.265 30.300 -0.004 0.000 0.861 118 R HN 0.179 nan 8.270 nan 0.000 0.433 119 R N 0.292 120.788 120.500 -0.007 0.000 2.073 119 R HA -0.067 4.273 4.340 0.000 0.000 0.234 119 R C 2.340 178.632 176.300 -0.013 0.000 1.134 119 R CA 2.011 58.106 56.100 -0.007 0.000 0.952 119 R CB -0.434 29.864 30.300 -0.003 0.000 0.850 119 R HN 0.254 nan 8.270 nan 0.000 0.433 120 I N 0.486 121.045 120.570 -0.019 0.000 2.208 120 I HA -0.348 3.822 4.170 0.000 0.000 0.245 120 I C 2.461 178.562 176.117 -0.027 0.000 1.097 120 I CA 1.522 62.805 61.300 -0.028 0.000 1.363 120 I CB -0.180 37.796 38.000 -0.040 0.000 1.051 120 I HN 0.171 nan 8.210 nan 0.000 0.413 121 R N 0.537 121.024 120.500 -0.021 0.000 2.082 121 R HA -0.224 4.116 4.340 0.000 0.000 0.228 121 R C 2.319 178.609 176.300 -0.016 0.000 1.140 121 R CA 1.732 57.821 56.100 -0.018 0.000 0.920 121 R CB -0.583 29.709 30.300 -0.014 0.000 0.828 121 R HN 0.180 nan 8.270 nan 0.000 0.430 122 K N 1.417 121.810 120.400 -0.013 0.000 2.049 122 K HA -0.261 4.059 4.320 0.000 0.000 0.219 122 K C 1.883 178.476 176.600 -0.013 0.000 1.056 122 K CA 2.186 58.466 56.287 -0.011 0.000 0.946 122 K CB -0.141 32.353 32.500 -0.009 0.000 0.723 122 K HN 0.194 nan 8.250 nan 0.000 0.453 123 E N -0.522 119.669 120.200 -0.015 0.000 2.279 123 E HA -0.247 4.103 4.350 0.000 0.000 0.205 123 E C 1.250 177.839 176.600 -0.018 0.000 1.028 123 E CA 1.487 57.877 56.400 -0.017 0.000 0.830 123 E CB -0.131 29.557 29.700 -0.020 0.000 0.736 123 E HN 0.516 nan 8.360 nan 0.000 0.478 124 N N -0.547 118.142 118.700 -0.019 0.000 2.445 124 N HA -0.037 4.703 4.740 0.000 0.000 0.204 124 N C 1.754 177.254 175.510 -0.016 0.000 1.098 124 N CA 0.201 53.240 53.050 -0.019 0.000 0.859 124 N CB -0.116 38.356 38.487 -0.023 0.000 1.249 124 N HN -0.047 nan 8.380 nan 0.000 0.462 125 V N 2.207 122.112 119.914 -0.014 0.000 2.469 125 V HA -0.227 3.893 4.120 0.000 0.000 0.251 125 V C 1.383 177.470 176.094 -0.012 0.000 1.064 125 V CA 2.041 64.334 62.300 -0.012 0.000 1.066 125 V CB -0.270 31.546 31.823 -0.011 0.000 0.667 125 V HN 0.065 nan 8.190 nan 0.000 0.461 126 D N 0.595 120.988 120.400 -0.012 0.000 2.087 126 D HA -0.015 4.625 4.640 0.000 0.000 0.201 126 D C 2.205 178.498 176.300 -0.012 0.000 0.980 126 D CA 1.745 55.738 54.000 -0.011 0.000 0.849 126 D CB -0.771 40.023 40.800 -0.010 0.000 1.001 126 D HN 0.444 nan 8.370 nan 0.000 0.452 127 A N -0.056 122.756 122.820 -0.014 0.000 2.171 127 A HA -0.082 4.238 4.320 0.000 0.000 0.223 127 A C 1.940 179.516 177.584 -0.014 0.000 1.166 127 A CA 2.468 54.496 52.037 -0.015 0.000 0.668 127 A CB -0.928 18.061 19.000 -0.018 0.000 0.807 127 A HN 0.506 nan 8.150 nan 0.000 0.475 128 G N -2.151 106.641 108.800 -0.013 0.000 2.179 128 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 128 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 128 G C -0.055 174.838 174.900 -0.012 0.000 0.977 128 G CA 0.377 45.470 45.100 -0.012 0.000 0.641 128 G HN 0.550 nan 8.290 nan 0.000 0.533 129 E N 0.509 120.701 120.200 -0.014 0.000 2.316 129 E HA 0.583 4.933 4.350 0.000 0.000 0.275 129 E C 0.649 177.244 176.600 -0.010 0.000 1.029 129 E CA 0.184 56.577 56.400 -0.013 0.000 0.871 129 E CB 0.924 30.613 29.700 -0.018 0.000 1.022 129 E HN 0.401 nan 8.360 nan 0.000 0.418 130 R N 0.214 120.711 120.500 -0.005 0.000 2.808 130 R HA 0.516 4.856 4.340 0.000 0.000 0.272 130 R C -0.837 175.468 176.300 0.008 0.000 0.995 130 R CA -0.729 55.370 56.100 -0.002 0.000 0.917 130 R CB 1.561 31.857 30.300 -0.006 0.000 1.217 130 R HN 0.537 nan 8.270 nan 0.000 0.471 131 A N 2.269 125.096 122.820 0.013 0.000 2.540 131 A HA 0.267 4.587 4.320 0.000 0.000 0.239 131 A C -0.219 177.388 177.584 0.038 0.000 1.061 131 A CA 0.222 52.278 52.037 0.030 0.000 0.758 131 A CB 0.058 19.078 19.000 0.034 0.000 0.991 131 A HN 0.451 nan 8.150 nan 0.000 0.502 132 K N 0.251 120.701 120.400 0.082 0.000 2.440 132 K HA 0.552 4.872 4.320 0.000 0.000 0.252 132 K C 0.185 176.795 176.600 0.017 0.000 1.044 132 K CA -0.037 56.312 56.287 0.104 0.000 0.962 132 K CB 0.326 32.999 32.500 0.288 0.000 1.269 132 K HN 0.814 nan 8.250 nan 0.000 0.505 133 Q N -0.790 118.888 119.800 -0.203 0.000 2.438 133 Q HA 0.538 4.878 4.340 0.000 0.000 0.272 133 Q C -1.632 173.727 176.000 -1.070 0.000 0.994 133 Q CA -0.732 54.805 55.803 -0.443 0.000 0.887 133 Q CB 1.573 30.163 28.738 -0.248 0.000 1.432 133 Q HN 0.693 nan 8.270 nan 0.000 0.392 134 A N 2.032 124.169 122.820 -1.137 0.000 2.555 134 A HA 0.221 4.541 4.320 0.000 0.000 0.233 134 A C -0.310 177.041 177.584 -0.390 0.000 1.060 134 A CA -0.149 51.301 52.037 -0.978 0.000 0.759 134 A CB 0.019 18.850 19.000 -0.282 0.000 0.995 134 A HN 0.686 nan 8.150 nan 0.000 0.506 135 L N 2.512 123.661 121.223 -0.123 0.000 2.477 135 L HA 0.449 4.789 4.340 0.000 0.000 0.272 135 L C 0.782 177.793 176.870 0.234 0.000 1.157 135 L CA 0.545 55.437 54.840 0.087 0.000 0.889 135 L CB 0.008 42.144 42.059 0.129 0.000 1.158 135 L HN 0.849 nan 8.230 nan 0.000 0.473 136 A N 5.284 128.203 122.820 0.165 0.000 2.477 136 A HA 0.222 4.542 4.320 0.000 0.000 0.246 136 A C -0.547 177.152 177.584 0.190 0.000 1.078 136 A CA -0.105 52.014 52.037 0.137 0.000 0.770 136 A CB -0.318 18.719 19.000 0.062 0.000 1.011 136 A HN 0.704 nan 8.150 nan 0.000 0.494 137 F N 2.422 122.277 119.950 -0.158 0.000 2.325 137 F HA 0.402 4.929 4.527 0.000 0.000 0.369 137 F C 0.226 175.969 175.800 -0.095 0.000 1.095 137 F CA -0.346 57.407 58.000 -0.411 0.000 1.082 137 F CB 0.715 39.384 39.000 -0.553 0.000 1.289 137 F HN 0.757 nan 8.300 nan 0.000 0.462 138 E N 3.097 123.095 120.200 -0.337 0.000 2.285 138 E HA 0.311 4.661 4.350 0.000 0.000 0.254 138 E C 0.684 176.986 176.600 -0.496 0.000 1.011 138 E CA -0.925 55.373 56.400 -0.170 0.000 0.873 138 E CB 1.092 30.776 29.700 -0.028 0.000 1.229 138 E HN 0.519 nan 8.360 nan 0.000 0.422 139 R N 0.524 120.828 120.500 -0.326 0.000 2.103 139 R HA -0.187 4.153 4.340 0.000 0.000 0.242 139 R C 2.104 178.242 176.300 -0.270 0.000 1.142 139 R CA 2.882 58.752 56.100 -0.384 0.000 0.960 139 R CB -1.037 29.216 30.300 -0.079 0.000 0.858 139 R HN 0.760 nan 8.270 nan 0.000 0.439 140 T N -1.447 113.000 114.554 -0.178 0.000 2.746 140 T HA -0.136 4.214 4.350 0.000 0.000 0.267 140 T C 1.395 175.993 174.700 -0.170 0.000 1.039 140 T CA 1.476 63.503 62.100 -0.122 0.000 1.142 140 T CB -0.494 68.345 68.868 -0.049 0.000 0.866 140 T HN 0.254 nan 8.240 nan 0.000 0.444 141 D N 0.687 120.914 120.400 -0.289 0.000 2.097 141 D HA -0.064 4.576 4.640 0.000 0.000 0.195 141 D C 1.762 177.737 176.300 -0.542 0.000 0.989 141 D CA 0.981 54.733 54.000 -0.412 0.000 0.827 141 D CB -0.499 39.817 40.800 -0.806 0.000 0.966 141 D HN 0.354 nan 8.370 nan 0.000 0.456 142 F N 2.471 121.835 119.950 -0.976 0.000 2.095 142 F HA -0.196 4.331 4.527 0.000 0.000 0.298 142 F C 1.830 177.481 175.800 -0.247 0.000 1.104 142 F CA 1.344 59.001 58.000 -0.572 0.000 1.232 142 F CB -0.397 38.206 39.000 -0.661 0.000 0.987 142 F HN -0.203 nan 8.300 nan 0.000 0.475 143 D N -0.094 120.118 120.400 -0.313 0.000 2.092 143 D HA -0.255 4.385 4.640 0.000 0.000 0.193 143 D C 2.257 178.430 176.300 -0.211 0.000 0.994 143 D CA 1.706 55.525 54.000 -0.303 0.000 0.828 143 D CB -0.698 39.992 40.800 -0.182 0.000 0.963 143 D HN 0.532 nan 8.370 nan 0.000 0.450 144 Q N 0.709 120.430 119.800 -0.131 0.000 2.030 144 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 144 Q C 2.105 178.081 176.000 -0.039 0.000 0.986 144 Q CA 1.674 57.438 55.803 -0.064 0.000 0.843 144 Q CB -0.142 28.589 28.738 -0.012 0.000 0.904 144 Q HN 0.083 nan 8.270 nan 0.000 0.420 145 V N 1.128 121.050 119.914 0.013 0.000 2.380 145 V HA -0.305 3.815 4.120 0.000 0.000 0.251 145 V C 2.476 178.558 176.094 -0.021 0.000 1.063 145 V CA 2.369 64.719 62.300 0.083 0.000 1.055 145 V CB -0.648 31.338 31.823 0.273 0.000 0.657 145 V HN 0.376 nan 8.190 nan 0.000 0.455 146 R N -0.122 120.281 120.500 -0.162 0.000 2.092 146 R HA -0.100 4.240 4.340 0.000 0.000 0.231 146 R C 2.576 178.807 176.300 -0.116 0.000 1.119 146 R CA 1.519 57.501 56.100 -0.197 0.000 0.970 146 R CB -0.412 29.656 30.300 -0.386 0.000 0.864 146 R HN 0.547 nan 8.270 nan 0.000 0.440 147 S N 1.196 116.831 115.700 -0.107 0.000 2.359 147 S HA -0.152 4.318 4.470 0.000 0.000 0.224 147 S C 1.839 176.413 174.600 -0.043 0.000 1.035 147 S CA 1.188 59.346 58.200 -0.070 0.000 1.018 147 S CB -0.225 62.936 63.200 -0.064 0.000 0.876 147 S HN 0.091 nan 8.310 nan 0.000 0.448 148 L N 0.589 121.794 121.223 -0.031 0.000 2.056 148 L HA 0.100 4.440 4.340 0.000 0.000 0.207 148 L C 2.400 179.269 176.870 -0.001 0.000 1.078 148 L CA 1.595 56.427 54.840 -0.013 0.000 0.749 148 L CB -0.483 41.576 42.059 0.000 0.000 0.901 148 L HN 0.321 nan 8.230 nan 0.000 0.433 149 M N -2.340 117.261 119.600 0.002 0.000 2.615 149 M HA 0.006 4.486 4.480 0.000 0.000 0.262 149 M C 1.927 178.237 176.300 0.016 0.000 1.198 149 M CA 0.340 55.651 55.300 0.018 0.000 1.165 149 M CB -0.076 32.547 32.600 0.039 0.000 1.310 149 M HN 0.102 nan 8.290 nan 0.000 0.494 150 E N 1.217 121.415 120.200 -0.004 0.000 2.164 150 E HA -0.246 4.104 4.350 0.000 0.000 0.206 150 E C 1.335 177.945 176.600 0.016 0.000 1.032 150 E CA 1.301 57.701 56.400 0.000 0.000 0.832 150 E CB -0.306 29.377 29.700 -0.028 0.000 0.742 150 E HN 0.471 nan 8.360 nan 0.000 0.460 151 N N 0.392 119.098 118.700 0.010 0.000 2.409 151 N HA -0.049 4.691 4.740 0.000 0.000 0.179 151 N C 0.622 176.146 175.510 0.024 0.000 1.032 151 N CA 0.153 53.212 53.050 0.014 0.000 0.898 151 N CB 0.024 38.514 38.487 0.006 0.000 0.971 151 N HN -0.071 nan 8.380 nan 0.000 0.441 152 S N 0.615 116.332 115.700 0.029 0.000 2.558 152 S HA -0.045 4.425 4.470 0.000 0.000 0.291 152 S C 0.352 174.980 174.600 0.047 0.000 1.306 152 S CA 0.026 58.248 58.200 0.036 0.000 1.056 152 S CB 0.447 63.671 63.200 0.040 0.000 0.836 152 S HN 0.098 nan 8.310 nan 0.000 0.504 153 D N 2.547 122.974 120.400 0.044 0.000 2.440 153 D HA 0.166 4.806 4.640 0.000 0.000 0.216 153 D C 0.134 176.470 176.300 0.060 0.000 1.150 153 D CA 0.014 54.044 54.000 0.050 0.000 0.832 153 D CB 0.193 41.015 40.800 0.037 0.000 0.992 153 D HN 0.433 nan 8.370 nan 0.000 0.502 154 R N 0.602 121.139 120.500 0.062 0.000 2.248 154 R HA 0.095 4.435 4.340 0.000 0.000 0.328 154 R C 1.298 177.658 176.300 0.101 0.000 1.067 154 R CA -0.261 55.880 56.100 0.069 0.000 0.924 154 R CB 0.893 31.226 30.300 0.055 0.000 1.013 154 R HN 0.046 nan 8.270 nan 0.000 0.454 155 C N 2.970 122.342 119.300 0.121 0.000 2.353 155 C HA -0.255 4.205 4.460 0.000 0.000 0.272 155 C C 2.576 177.692 174.990 0.211 0.000 1.165 155 C CA 1.565 60.701 59.018 0.197 0.000 1.786 155 C CB -0.545 27.307 27.740 0.186 0.000 2.071 155 C HN 0.850 nan 8.230 nan 0.000 0.451 156 Q N -0.330 119.545 119.800 0.125 0.000 2.096 156 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 156 Q C 1.756 177.775 176.000 0.031 0.000 0.993 156 Q CA 2.516 58.352 55.803 0.055 0.000 0.862 156 Q CB -0.266 28.491 28.738 0.032 0.000 0.915 156 Q HN 0.717 nan 8.270 nan 0.000 0.416 157 D N -0.058 120.377 120.400 0.058 0.000 2.117 157 D HA -0.113 4.527 4.640 0.000 0.000 0.198 157 D C 1.916 178.267 176.300 0.084 0.000 0.982 157 D CA 0.919 54.953 54.000 0.055 0.000 0.828 157 D CB -0.285 40.549 40.800 0.057 0.000 0.967 157 D HN 0.346 nan 8.370 nan 0.000 0.464 158 I N 0.644 121.298 120.570 0.140 0.000 2.226 158 I HA -0.231 3.939 4.170 0.000 0.000 0.245 158 I C 2.635 178.888 176.117 0.227 0.000 1.100 158 I CA 0.894 62.321 61.300 0.212 0.000 1.374 158 I CB -0.186 37.983 38.000 0.281 0.000 1.057 158 I HN -0.076 nan 8.210 nan 0.000 0.413 159 R N 1.218 121.788 120.500 0.118 0.000 2.070 159 R HA -0.175 4.165 4.340 0.000 0.000 0.232 159 R C 2.173 178.329 176.300 -0.240 0.000 1.138 159 R CA 2.016 57.882 56.100 -0.391 0.000 0.936 159 R CB -0.205 29.603 30.300 -0.820 0.000 0.839 159 R HN 0.339 nan 8.270 nan 0.000 0.429 160 N N 1.031 119.634 118.700 -0.163 0.000 2.166 160 N HA -0.189 4.551 4.740 0.000 0.000 0.186 160 N C 1.670 177.186 175.510 0.011 0.000 1.019 160 N CA 0.909 53.888 53.050 -0.119 0.000 0.856 160 N CB -0.415 38.008 38.487 -0.107 0.000 0.993 160 N HN 0.183 nan 8.380 nan 0.000 0.426 161 L N 0.807 122.067 121.223 0.062 0.000 2.141 161 L HA 0.046 4.386 4.340 0.000 0.000 0.209 161 L C 2.005 178.984 176.870 0.181 0.000 1.094 161 L CA 1.203 56.123 54.840 0.134 0.000 0.763 161 L CB -0.698 41.438 42.059 0.127 0.000 0.908 161 L HN 0.137 nan 8.230 nan 0.000 0.437 162 A N -1.099 121.829 122.820 0.180 0.000 1.929 162 A HA -0.206 4.114 4.320 0.000 0.000 0.216 162 A C 2.205 179.928 177.584 0.231 0.000 1.176 162 A CA 1.449 53.635 52.037 0.250 0.000 0.628 162 A CB -1.021 18.177 19.000 0.329 0.000 0.816 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 F N 0.736 120.641 119.950 -0.076 0.000 2.134 163 F HA -0.110 4.417 4.527 0.000 0.000 0.299 163 F C 1.756 177.362 175.800 -0.323 0.000 1.097 163 F CA 1.656 59.394 58.000 -0.438 0.000 1.264 163 F CB -0.313 38.111 39.000 -0.960 0.000 1.001 163 F HN 0.128 nan 8.300 nan 0.000 0.479 164 L N 0.174 121.106 121.223 -0.484 0.000 2.056 164 L HA -0.074 4.266 4.340 0.000 0.000 0.207 164 L C 2.865 179.484 176.870 -0.418 0.000 1.078 164 L CA 1.224 55.694 54.840 -0.615 0.000 0.749 164 L CB -1.614 40.254 42.059 -0.318 0.000 0.901 164 L HN 0.360 nan 8.230 nan 0.000 0.433 165 G N 0.543 109.246 108.800 -0.161 0.000 2.459 165 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 165 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 165 G C 1.585 176.371 174.900 -0.190 0.000 1.183 165 G CA 0.895 45.873 45.100 -0.204 0.000 0.776 165 G HN 0.261 nan 8.290 nan 0.000 0.552 166 I N 1.424 121.925 120.570 -0.114 0.000 2.163 166 I HA -0.234 3.936 4.170 0.000 0.000 0.243 166 I C 3.347 179.343 176.117 -0.202 0.000 1.085 166 I CA 1.063 62.309 61.300 -0.089 0.000 1.347 166 I CB -0.320 37.709 38.000 0.048 0.000 1.044 166 I HN 0.273 nan 8.210 nan 0.000 0.408 167 A N 0.204 122.789 122.820 -0.392 0.000 1.883 167 A HA -0.307 4.013 4.320 0.000 0.000 0.217 167 A C 2.293 179.762 177.584 -0.191 0.000 1.186 167 A CA 1.917 53.737 52.037 -0.362 0.000 0.624 167 A CB -1.124 17.503 19.000 -0.622 0.000 0.822 167 A HN 0.525 nan 8.150 nan 0.000 0.444 168 Y N 0.565 120.684 120.300 -0.302 0.000 2.133 168 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 168 Y C 2.295 178.077 175.900 -0.198 0.000 1.134 168 Y CA 2.054 60.014 58.100 -0.235 0.000 1.133 168 Y CB -0.657 37.573 38.460 -0.385 0.000 0.987 168 Y HN 0.485 nan 8.280 nan 0.000 0.502 169 N N -1.296 117.267 118.700 -0.227 0.000 2.069 169 N HA -0.218 4.522 4.740 0.000 0.000 0.191 169 N C 1.624 177.017 175.510 -0.195 0.000 1.031 169 N CA 2.100 55.041 53.050 -0.182 0.000 0.852 169 N CB -0.190 38.267 38.487 -0.050 0.000 1.018 169 N HN 0.562 nan 8.380 nan 0.000 0.423 170 T N -2.292 112.160 114.554 -0.169 0.000 3.037 170 T HA 0.133 4.483 4.350 0.000 0.000 0.252 170 T C 1.085 175.672 174.700 -0.188 0.000 1.073 170 T CA 0.253 62.265 62.100 -0.147 0.000 1.091 170 T CB 0.122 68.930 68.868 -0.101 0.000 0.935 170 T HN 0.196 nan 8.240 nan 0.000 0.488 171 L N -0.509 120.584 121.223 -0.218 0.000 4.625 171 L HA -0.127 4.213 4.340 0.000 0.000 0.428 171 L C 0.262 176.981 176.870 -0.253 0.000 1.129 171 L CA 0.386 55.084 54.840 -0.237 0.000 0.978 171 L CB -2.111 39.795 42.059 -0.255 0.000 2.043 171 L HN 0.435 nan 8.230 nan 0.000 0.847 172 L N -0.085 121.026 121.223 -0.187 0.000 2.467 172 L HA 0.169 4.509 4.340 0.000 0.000 0.270 172 L C 1.417 178.230 176.870 -0.096 0.000 1.205 172 L CA -0.144 54.606 54.840 -0.151 0.000 0.828 172 L CB 0.288 42.297 42.059 -0.084 0.000 1.101 172 L HN 0.117 nan 8.230 nan 0.000 0.479 173 R N 1.753 122.213 120.500 -0.067 0.000 2.694 173 R HA 0.057 4.397 4.340 0.000 0.000 0.268 173 R C 1.512 177.869 176.300 0.096 0.000 1.061 173 R CA -0.128 55.999 56.100 0.044 0.000 1.133 173 R CB 0.537 30.864 30.300 0.044 0.000 1.020 173 R HN 0.670 nan 8.270 nan 0.000 0.475 174 I N -0.636 120.032 120.570 0.164 0.000 2.335 174 I HA -0.211 3.959 4.170 0.000 0.000 0.251 174 I C 1.767 177.959 176.117 0.125 0.000 1.129 174 I CA 1.808 63.225 61.300 0.195 0.000 1.402 174 I CB -0.421 37.711 38.000 0.220 0.000 1.069 174 I HN 0.542 nan 8.210 nan 0.000 0.424 175 A N 0.736 123.610 122.820 0.089 0.000 2.119 175 A HA -0.066 4.254 4.320 0.000 0.000 0.217 175 A C 2.180 179.804 177.584 0.067 0.000 1.153 175 A CA 1.200 53.278 52.037 0.069 0.000 0.692 175 A CB -0.451 18.590 19.000 0.069 0.000 0.799 175 A HN 0.614 nan 8.150 nan 0.000 0.458 176 E N -0.439 119.800 120.200 0.065 0.000 2.102 176 E HA 0.041 4.391 4.350 0.000 0.000 0.190 176 E C 1.716 178.376 176.600 0.101 0.000 0.971 176 E CA 0.559 56.993 56.400 0.056 0.000 0.821 176 E CB -0.117 29.588 29.700 0.009 0.000 0.777 176 E HN 0.650 nan 8.360 nan 0.000 0.460 177 I N 1.462 122.109 120.570 0.129 0.000 2.226 177 I HA -0.244 3.926 4.170 0.000 0.000 0.245 177 I C 2.504 178.782 176.117 0.268 0.000 1.100 177 I CA 0.981 62.408 61.300 0.212 0.000 1.374 177 I CB -0.269 37.875 38.000 0.241 0.000 1.057 177 I HN 0.062 nan 8.210 nan 0.000 0.413 178 A N 1.430 124.355 122.820 0.175 0.000 2.070 178 A HA -0.191 4.129 4.320 0.000 0.000 0.220 178 A C 2.233 179.869 177.584 0.088 0.000 1.159 178 A CA 1.615 53.719 52.037 0.111 0.000 0.656 178 A CB -0.621 18.381 19.000 0.004 0.000 0.800 178 A HN 0.603 nan 8.150 nan 0.000 0.453 179 R N -0.568 120.023 120.500 0.153 0.000 2.393 179 R HA 0.374 4.714 4.340 0.000 0.000 0.244 179 R C -0.353 176.170 176.300 0.371 0.000 0.920 179 R CA -0.328 55.935 56.100 0.272 0.000 1.076 179 R CB -0.431 29.989 30.300 0.200 0.000 1.119 179 R HN 0.350 nan 8.270 nan 0.000 0.524 180 I N 2.309 123.065 120.570 0.309 0.000 2.618 180 I HA 0.053 4.223 4.170 0.000 0.000 0.284 180 I C 0.425 176.685 176.117 0.238 0.000 1.146 180 I CA 0.176 61.614 61.300 0.230 0.000 1.425 180 I CB 0.570 38.685 38.000 0.193 0.000 1.383 180 I HN 0.158 nan 8.210 nan 0.000 0.562 181 R N 4.152 124.709 120.500 0.094 0.000 2.532 181 R HA 0.320 4.660 4.340 0.000 0.000 0.295 181 R C 0.954 177.245 176.300 -0.015 0.000 0.968 181 R CA -0.748 55.327 56.100 -0.041 0.000 0.916 181 R CB 1.983 32.185 30.300 -0.164 0.000 1.124 181 R HN 0.443 nan 8.270 nan 0.000 0.463 182 V N 3.205 123.097 119.914 -0.037 0.000 2.370 182 V HA -0.355 3.765 4.120 0.000 0.000 0.252 182 V C 2.112 178.191 176.094 -0.026 0.000 1.068 182 V CA 2.346 64.627 62.300 -0.032 0.000 1.061 182 V CB -0.612 31.182 31.823 -0.048 0.000 0.656 182 V HN 0.767 nan 8.190 nan 0.000 0.455 183 K N -0.262 120.117 120.400 -0.036 0.000 2.515 183 K HA -0.129 4.191 4.320 0.000 0.000 0.196 183 K C 1.037 177.634 176.600 -0.004 0.000 1.038 183 K CA 1.529 57.799 56.287 -0.028 0.000 0.967 183 K CB -0.217 32.258 32.500 -0.042 0.000 0.780 183 K HN 0.380 nan 8.250 nan 0.000 0.483 184 D N 1.133 121.548 120.400 0.025 0.000 2.349 184 D HA 0.090 4.730 4.640 0.000 0.000 0.224 184 D C 0.350 176.696 176.300 0.076 0.000 1.029 184 D CA 0.405 54.453 54.000 0.080 0.000 0.879 184 D CB 0.161 41.030 40.800 0.115 0.000 0.906 184 D HN 0.326 nan 8.370 nan 0.000 0.528 185 I N 1.238 121.831 120.570 0.038 0.000 2.331 185 I HA 0.131 4.301 4.170 0.000 0.000 0.292 185 I C 0.605 176.734 176.117 0.020 0.000 0.998 185 I CA -0.333 60.987 61.300 0.033 0.000 1.267 185 I CB 1.403 39.415 38.000 0.020 0.000 1.386 185 I HN -0.189 nan 8.210 nan 0.000 0.476 186 S N 6.457 122.173 115.700 0.026 0.000 2.851 186 S HA 0.703 5.173 4.470 0.000 0.000 0.317 186 S C -0.485 174.127 174.600 0.019 0.000 1.144 186 S CA -1.186 57.023 58.200 0.016 0.000 0.862 186 S CB 2.186 65.394 63.200 0.013 0.000 1.259 186 S HN 0.471 nan 8.310 nan 0.000 0.564 187 R N -0.154 120.355 120.500 0.014 0.000 2.854 187 R HA 0.821 5.161 4.340 0.000 0.000 0.271 187 R C -0.710 175.599 176.300 0.016 0.000 0.996 187 R CA -0.577 55.533 56.100 0.016 0.000 0.961 187 R CB 1.883 32.190 30.300 0.012 0.000 1.182 187 R HN 0.919 nan 8.270 nan 0.000 0.479 188 T N -1.456 113.109 114.554 0.018 0.000 2.565 188 T HA 0.127 4.477 4.350 0.000 0.000 0.266 188 T C -0.737 173.973 174.700 0.016 0.000 0.905 188 T CA -0.829 61.281 62.100 0.017 0.000 1.122 188 T CB 0.344 69.224 68.868 0.019 0.000 1.437 188 T HN 0.485 nan 8.240 nan 0.000 0.506 189 D N 0.488 120.898 120.400 0.016 0.000 2.662 189 D HA 0.337 4.977 4.640 0.000 0.000 0.233 189 D C 1.413 177.724 176.300 0.018 0.000 1.129 189 D CA 2.207 56.217 54.000 0.016 0.000 0.851 189 D CB -0.339 40.471 40.800 0.016 0.000 1.152 189 D HN 1.042 nan 8.370 nan 0.000 0.507 190 G N 2.698 111.508 108.800 0.017 0.000 2.155 190 G HA2 -0.186 3.774 3.960 0.000 0.000 0.257 190 G HA3 -0.186 3.774 3.960 0.000 0.000 0.257 190 G C 1.029 175.941 174.900 0.020 0.000 0.983 190 G CA 0.417 45.528 45.100 0.018 0.000 0.676 190 G HN 1.607 nan 8.290 nan 0.000 0.528 191 G N -1.337 107.475 108.800 0.019 0.000 2.143 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 191 G C 0.425 175.340 174.900 0.026 0.000 0.991 191 G CA 0.981 46.093 45.100 0.020 0.000 0.689 191 G HN 1.063 nan 8.290 nan 0.000 0.522 192 R N -0.598 119.919 120.500 0.028 0.000 2.594 192 R HA 0.560 4.900 4.340 0.000 0.000 0.272 192 R C 1.210 177.530 176.300 0.032 0.000 1.074 192 R CA -0.287 55.834 56.100 0.034 0.000 1.105 192 R CB 0.484 30.805 30.300 0.035 0.000 1.008 192 R HN 0.352 nan 8.270 nan 0.000 0.472 193 M N 1.952 121.575 119.600 0.038 0.000 2.226 193 M HA 0.199 4.679 4.480 0.000 0.000 0.324 193 M C -0.263 176.058 176.300 0.034 0.000 1.112 193 M CA 0.236 55.558 55.300 0.036 0.000 1.176 193 M CB 0.572 33.197 32.600 0.043 0.000 1.430 193 M HN 0.328 nan 8.290 nan 0.000 0.462 194 L N 3.052 124.296 121.223 0.035 0.000 2.404 194 L HA 0.516 4.856 4.340 0.000 0.000 0.272 194 L C -1.263 175.637 176.870 0.050 0.000 0.980 194 L CA -0.338 54.525 54.840 0.038 0.000 0.836 194 L CB 1.427 43.508 42.059 0.037 0.000 1.238 194 L HN 0.609 nan 8.230 nan 0.000 0.408 195 I N 2.763 123.361 120.570 0.047 0.000 2.312 195 I HA 0.217 4.387 4.170 0.000 0.000 0.290 195 I C -0.240 175.914 176.117 0.062 0.000 1.008 195 I CA -0.711 60.624 61.300 0.058 0.000 1.226 195 I CB 1.181 39.207 38.000 0.044 0.000 1.371 195 I HN 0.542 nan 8.210 nan 0.000 0.468 196 H N 7.675 126.750 119.070 0.009 0.000 2.646 196 H HA 0.431 4.987 4.556 0.000 0.000 0.325 196 H C -0.905 174.429 175.328 0.010 0.000 1.075 196 H CA -0.201 55.850 56.048 0.005 0.000 1.421 196 H CB 0.740 30.504 29.762 0.003 0.000 1.461 196 H HN 0.360 nan 8.280 nan 0.000 0.525 197 I N 5.464 125.632 120.570 -0.670 0.000 2.389 197 I HA 0.267 4.437 4.170 0.000 0.000 0.288 197 I C 1.351 177.112 176.117 -0.593 0.000 0.999 197 I CA -0.356 60.678 61.300 -0.443 0.000 1.129 197 I CB 0.752 38.617 38.000 -0.225 0.000 1.288 197 I HN 0.980 nan 8.210 nan 0.000 0.444 210 E N 3.741 123.926 120.200 -0.025 0.000 2.266 210 E HA 0.573 4.923 4.350 0.000 0.000 0.268 210 E C -1.364 175.227 176.600 -0.015 0.000 0.879 210 E CA -0.815 55.589 56.400 0.007 0.000 0.762 210 E CB 2.573 32.307 29.700 0.056 0.000 1.199 210 E HN 0.491 nan 8.360 nan 0.000 0.422 211 K N 0.994 121.387 120.400 -0.013 0.000 2.413 211 K HA 0.612 4.932 4.320 0.000 0.000 0.257 211 K C -0.738 175.862 176.600 0.000 0.000 0.946 211 K CA -0.773 55.502 56.287 -0.020 0.000 0.823 211 K CB 2.346 34.822 32.500 -0.039 0.000 1.109 211 K HN 0.496 nan 8.250 nan 0.000 0.427 212 A N 4.661 127.481 122.820 0.001 0.000 2.309 212 A HA 0.535 4.855 4.320 0.000 0.000 0.298 212 A C -0.155 177.438 177.584 0.015 0.000 1.165 212 A CA -0.599 51.446 52.037 0.013 0.000 0.821 212 A CB 0.351 19.360 19.000 0.014 0.000 1.102 212 A HN 0.684 nan 8.150 nan 0.000 0.500 213 L N 2.051 123.291 121.223 0.029 0.000 2.344 213 L HA 0.437 4.777 4.340 0.000 0.000 0.272 213 L C 1.046 177.947 176.870 0.052 0.000 1.035 213 L CA -0.673 54.192 54.840 0.042 0.000 0.807 213 L CB 1.857 43.950 42.059 0.056 0.000 1.237 213 L HN 0.918 nan 8.230 nan 0.000 0.442 214 S N 0.990 116.731 115.700 0.068 0.000 2.617 214 S HA 0.244 4.714 4.470 0.000 0.000 0.259 214 S C 1.148 175.793 174.600 0.076 0.000 1.301 214 S CA -0.674 57.571 58.200 0.074 0.000 0.984 214 S CB 0.675 63.934 63.200 0.099 0.000 0.954 214 S HN 0.544 nan 8.310 nan 0.000 0.572 215 L N 0.838 122.101 121.223 0.067 0.000 2.012 215 L HA -0.004 4.336 4.340 0.000 0.000 0.210 215 L C 2.921 179.835 176.870 0.074 0.000 1.073 215 L CA 1.614 56.490 54.840 0.061 0.000 0.748 215 L CB -1.403 40.685 42.059 0.048 0.000 0.891 215 L HN 0.969 nan 8.230 nan 0.000 0.431 216 G N -0.456 108.396 108.800 0.087 0.000 2.418 216 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 216 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 216 G C 1.565 176.547 174.900 0.137 0.000 1.158 216 G CA 0.952 46.111 45.100 0.099 0.000 0.771 216 G HN 0.209 nan 8.290 nan 0.000 0.545 217 V N 0.762 120.777 119.914 0.169 0.000 2.453 217 V HA -0.135 3.985 4.120 0.000 0.000 0.247 217 V C 3.085 179.267 176.094 0.145 0.000 1.048 217 V CA 2.157 64.573 62.300 0.193 0.000 1.049 217 V CB -0.847 31.084 31.823 0.179 0.000 0.672 217 V HN 0.348 nan 8.190 nan 0.000 0.457 218 T N -0.226 114.394 114.554 0.111 0.000 2.720 218 T HA -0.268 4.082 4.350 0.000 0.000 0.268 218 T C 1.965 176.721 174.700 0.094 0.000 1.037 218 T CA 2.001 64.156 62.100 0.091 0.000 1.144 218 T CB -0.203 68.706 68.868 0.068 0.000 0.864 218 T HN 0.480 nan 8.240 nan 0.000 0.444 219 K N 0.630 121.085 120.400 0.091 0.000 2.057 219 K HA -0.019 4.301 4.320 0.000 0.000 0.207 219 K C 2.230 178.893 176.600 0.106 0.000 1.049 219 K CA 1.059 57.395 56.287 0.083 0.000 0.931 219 K CB -0.273 32.268 32.500 0.068 0.000 0.714 219 K HN 0.291 nan 8.250 nan 0.000 0.440 220 L N 0.527 121.830 121.223 0.134 0.000 2.046 220 L HA -0.184 4.156 4.340 0.000 0.000 0.208 220 L C 2.366 179.362 176.870 0.210 0.000 1.077 220 L CA 0.930 55.870 54.840 0.168 0.000 0.747 220 L CB -0.377 41.801 42.059 0.198 0.000 0.896 220 L HN 0.052 nan 8.230 nan 0.000 0.432 221 V N -0.328 119.706 119.914 0.199 0.000 2.427 221 V HA -0.251 3.869 4.120 0.000 0.000 0.248 221 V C 2.312 178.514 176.094 0.180 0.000 1.051 221 V CA 1.659 64.095 62.300 0.226 0.000 1.048 221 V CB -0.498 31.424 31.823 0.165 0.000 0.666 221 V HN 0.437 nan 8.190 nan 0.000 0.456 222 E N -0.102 120.166 120.200 0.114 0.000 2.077 222 E HA -0.257 4.093 4.350 0.000 0.000 0.193 222 E C 2.413 179.045 176.600 0.054 0.000 0.989 222 E CA 1.366 57.803 56.400 0.061 0.000 0.800 222 E CB -0.175 29.553 29.700 0.047 0.000 0.746 222 E HN 0.448 nan 8.360 nan 0.000 0.452 223 R N 0.559 121.119 120.500 0.100 0.000 2.082 223 R HA -0.175 4.165 4.340 0.000 0.000 0.234 223 R C 2.268 178.636 176.300 0.113 0.000 1.136 223 R CA 1.832 57.990 56.100 0.098 0.000 0.935 223 R CB -0.476 29.900 30.300 0.126 0.000 0.842 223 R HN 0.431 nan 8.270 nan 0.000 0.430 224 W N 1.225 122.554 121.300 0.048 0.000 2.308 224 W HA -0.263 4.397 4.660 0.000 0.000 0.301 224 W C 1.414 177.938 176.519 0.009 0.000 1.220 224 W CA 1.434 58.809 57.345 0.050 0.000 1.240 224 W CB -0.215 29.294 29.460 0.083 0.000 1.142 224 W HN 0.196 nan 8.180 nan 0.000 0.521 225 I N 1.508 121.888 120.570 -0.318 0.000 2.202 225 I HA -0.330 3.840 4.170 0.000 0.000 0.242 225 I C 2.864 178.782 176.117 -0.332 0.000 1.091 225 I CA 1.813 62.862 61.300 -0.418 0.000 1.368 225 I CB -0.821 37.075 38.000 -0.174 0.000 1.058 225 I HN -0.008 nan 8.210 nan 0.000 0.410 226 S N 0.484 116.071 115.700 -0.188 0.000 2.368 226 S HA -0.114 4.356 4.470 0.000 0.000 0.225 226 S C 1.954 176.459 174.600 -0.158 0.000 1.030 226 S CA 1.136 59.254 58.200 -0.137 0.000 0.999 226 S CB -0.868 62.292 63.200 -0.068 0.000 0.844 226 S HN 0.234 nan 8.310 nan 0.000 0.459 227 V N 2.695 122.506 119.914 -0.171 0.000 2.488 227 V HA -0.077 4.043 4.120 0.000 0.000 0.246 227 V C 3.137 179.088 176.094 -0.239 0.000 1.046 227 V CA 1.699 63.914 62.300 -0.142 0.000 1.053 227 V CB -0.817 30.977 31.823 -0.049 0.000 0.679 227 V HN 0.811 nan 8.190 nan 0.000 0.458 228 S N 0.193 115.587 115.700 -0.509 0.000 2.387 228 S HA 0.084 4.554 4.470 0.000 0.000 0.226 228 S C 1.868 176.249 174.600 -0.366 0.000 1.026 228 S CA 1.370 59.180 58.200 -0.651 0.000 0.972 228 S CB 0.093 62.302 63.200 -1.652 0.000 0.814 228 S HN 1.178 nan 8.310 nan 0.000 0.477 229 G N 0.408 109.016 108.800 -0.321 0.000 2.195 229 G HA2 -0.358 3.602 3.960 0.000 0.000 0.246 229 G HA3 -0.358 3.602 3.960 0.000 0.000 0.246 229 G C 1.058 175.857 174.900 -0.168 0.000 0.984 229 G CA 0.557 45.542 45.100 -0.192 0.000 0.633 229 G HN 1.487 nan 8.290 nan 0.000 0.525 230 V N -1.281 118.501 119.914 -0.221 0.000 2.439 230 V HA 0.038 4.158 4.120 0.000 0.000 0.253 230 V C 2.792 178.824 176.094 -0.104 0.000 1.074 230 V CA 2.586 64.806 62.300 -0.133 0.000 1.076 230 V CB -1.228 30.521 31.823 -0.123 0.000 0.664 230 V HN 1.715 nan 8.190 nan 0.000 0.461 231 A N -0.015 122.729 122.820 -0.126 0.000 2.216 231 A HA -0.114 4.206 4.320 0.000 0.000 0.214 231 A C 1.741 179.282 177.584 -0.072 0.000 1.160 231 A CA 1.348 53.330 52.037 -0.092 0.000 0.725 231 A CB -0.755 18.188 19.000 -0.095 0.000 0.784 231 A HN 0.616 nan 8.150 nan 0.000 0.472 232 D N 0.236 120.593 120.400 -0.072 0.000 2.144 232 D HA -0.067 4.574 4.640 0.000 0.000 0.199 232 D C 0.190 176.464 176.300 -0.045 0.000 0.984 232 D CA 1.260 55.227 54.000 -0.054 0.000 0.834 232 D CB 0.055 40.825 40.800 -0.050 0.000 0.955 232 D HN 0.458 nan 8.370 nan 0.000 0.465 233 D N -1.489 118.883 120.400 -0.046 0.000 2.549 233 D HA 0.178 4.818 4.640 0.000 0.000 0.251 233 D C -2.215 174.052 176.300 -0.055 0.000 1.153 233 D CA -2.260 51.714 54.000 -0.044 0.000 0.861 233 D CB 2.208 42.986 40.800 -0.037 0.000 1.207 233 D HN -0.247 nan 8.370 nan 0.000 0.543 234 P HA -0.032 nan 4.420 nan 0.000 0.226 234 P C 0.624 177.874 177.300 -0.083 0.000 1.146 234 P CA 0.615 63.679 63.100 -0.060 0.000 0.773 234 P CB 0.358 32.028 31.700 -0.050 0.000 0.772 235 N N -1.407 117.236 118.700 -0.095 0.000 2.412 235 N HA -0.005 4.735 4.740 0.000 0.000 0.184 235 N C 0.280 175.654 175.510 -0.226 0.000 1.101 235 N CA 0.344 53.306 53.050 -0.146 0.000 0.881 235 N CB -0.677 37.741 38.487 -0.114 0.000 0.969 235 N HN 0.093 nan 8.380 nan 0.000 0.459 236 N N 0.831 119.446 118.700 -0.142 0.000 2.492 236 N HA -0.040 4.700 4.740 0.000 0.000 0.262 236 N C -0.416 175.029 175.510 -0.108 0.000 1.202 236 N CA 0.194 53.186 53.050 -0.096 0.000 0.926 236 N CB 0.189 38.660 38.487 -0.028 0.000 1.078 236 N HN 0.138 nan 8.380 nan 0.000 0.454 237 Y N 1.476 121.809 120.300 0.054 0.000 2.511 237 Y HA -0.070 4.480 4.550 0.000 0.000 0.332 237 Y C 1.628 177.575 175.900 0.078 0.000 1.177 237 Y CA -0.382 57.765 58.100 0.077 0.000 1.422 237 Y CB 0.614 39.138 38.460 0.107 0.000 1.271 237 Y HN 0.456 nan 8.280 nan 0.000 0.550 238 L N 3.256 124.589 121.223 0.182 0.000 2.081 238 L HA -0.110 4.230 4.340 0.000 0.000 0.212 238 L C -0.207 176.709 176.870 0.077 0.000 1.080 238 L CA 1.707 56.554 54.840 0.013 0.000 0.754 238 L CB -0.437 41.509 42.059 -0.188 0.000 0.893 238 L HN 0.411 nan 8.230 nan 0.000 0.433 239 F N -0.776 119.393 119.950 0.365 0.000 2.450 239 F HA 0.499 5.026 4.527 0.000 0.000 0.332 239 F C 0.517 176.462 175.800 0.240 0.000 1.093 239 F CA -0.499 57.659 58.000 0.263 0.000 1.003 239 F CB 1.087 40.077 39.000 -0.016 0.000 1.151 239 F HN 0.118 nan 8.300 nan 0.000 0.474 240 C N 0.372 119.951 119.300 0.465 0.000 3.323 240 C HA 0.721 5.181 4.460 0.000 0.000 0.324 240 C C -0.517 174.603 174.990 0.216 0.000 1.428 240 C CA -1.673 57.523 59.018 0.296 0.000 1.368 240 C CB 1.607 29.532 27.740 0.308 0.000 1.731 240 C HN 0.921 nan 8.230 nan 0.000 0.455 241 R N 0.339 120.922 120.500 0.138 0.000 2.738 241 R HA 0.595 4.935 4.340 0.000 0.000 0.268 241 R C -1.018 175.365 176.300 0.139 0.000 1.062 241 R CA -0.200 55.956 56.100 0.092 0.000 1.158 241 R CB 0.404 30.739 30.300 0.058 0.000 1.046 241 R HN 0.613 nan 8.270 nan 0.000 0.493 242 V N 2.736 122.711 119.914 0.101 0.000 2.509 242 V HA 0.271 4.391 4.120 0.000 0.000 0.289 242 V C -0.006 176.127 176.094 0.064 0.000 1.026 242 V CA -0.823 61.545 62.300 0.113 0.000 0.872 242 V CB 1.356 33.268 31.823 0.148 0.000 1.017 242 V HN 0.713 nan 8.190 nan 0.000 0.436 243 R N 2.556 123.090 120.500 0.056 0.000 2.652 243 R HA 0.295 4.635 4.340 0.000 0.000 0.272 243 R C 1.492 177.812 176.300 0.034 0.000 1.162 243 R CA -0.548 55.574 56.100 0.037 0.000 1.199 243 R CB 0.805 31.125 30.300 0.033 0.000 1.166 243 R HN 0.767 nan 8.270 nan 0.000 0.597 244 K N 0.384 120.799 120.400 0.025 0.000 2.281 244 K HA -0.177 4.143 4.320 0.000 0.000 0.203 244 K C 1.151 177.767 176.600 0.026 0.000 1.046 244 K CA 1.387 57.688 56.287 0.023 0.000 0.938 244 K CB -0.176 32.334 32.500 0.018 0.000 0.737 244 K HN 0.350 nan 8.250 nan 0.000 0.458 245 N N 1.102 119.818 118.700 0.028 0.000 2.149 245 N HA -0.126 4.614 4.740 0.000 0.000 0.188 245 N C 1.337 176.867 175.510 0.034 0.000 1.019 245 N CA 1.940 55.006 53.050 0.028 0.000 0.857 245 N CB -0.171 38.333 38.487 0.028 0.000 0.997 245 N HN 0.631 nan 8.380 nan 0.000 0.426 246 G N -0.931 107.895 108.800 0.044 0.000 2.144 246 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 246 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 246 G C -0.214 174.724 174.900 0.063 0.000 0.988 246 G CA 0.120 45.254 45.100 0.057 0.000 0.659 246 G HN 0.207 nan 8.290 nan 0.000 0.522 247 V N 1.437 121.384 119.914 0.054 0.000 2.406 247 V HA 0.704 4.824 4.120 0.000 0.000 0.272 247 V C 1.005 177.140 176.094 0.069 0.000 1.043 247 V CA -0.043 62.287 62.300 0.050 0.000 0.915 247 V CB 1.123 32.967 31.823 0.035 0.000 0.988 247 V HN 0.982 nan 8.190 nan 0.000 0.466 248 A N 4.376 127.241 122.820 0.075 0.000 2.313 248 A HA 0.800 5.120 4.320 0.000 0.000 0.261 248 A C 0.424 178.053 177.584 0.075 0.000 1.090 248 A CA 0.098 52.199 52.037 0.107 0.000 0.807 248 A CB 0.729 19.783 19.000 0.091 0.000 1.055 248 A HN 1.454 nan 8.150 nan 0.000 0.492 249 A N 2.356 125.236 122.820 0.099 0.000 3.082 249 A HA 0.628 4.948 4.320 0.000 0.000 0.328 249 A C -2.753 174.886 177.584 0.093 0.000 1.089 249 A CA -1.268 50.815 52.037 0.076 0.000 0.802 249 A CB -0.023 19.020 19.000 0.072 0.000 1.138 249 A HN 0.555 nan 8.150 nan 0.000 0.474 250 P HA 0.294 nan 4.420 nan 0.000 0.268 250 P C 0.047 177.402 177.300 0.092 0.000 1.208 250 P CA 0.462 63.609 63.100 0.079 0.000 0.777 250 P CB 0.938 32.648 31.700 0.017 0.000 0.875 251 S N 0.246 116.026 115.700 0.134 0.000 2.542 251 S HA 0.582 5.052 4.470 0.000 0.000 0.276 251 S C -0.203 174.519 174.600 0.203 0.000 1.148 251 S CA -0.079 58.212 58.200 0.152 0.000 0.886 251 S CB 0.834 64.132 63.200 0.164 0.000 1.109 251 S HN 0.326 nan 8.310 nan 0.000 0.458 252 A N 2.304 125.190 122.820 0.110 0.000 2.390 252 A HA 0.304 4.624 4.320 0.000 0.000 0.232 252 A C 1.470 179.124 177.584 0.116 0.000 1.233 252 A CA 0.990 53.014 52.037 -0.020 0.000 0.907 252 A CB -0.318 18.638 19.000 -0.072 0.000 0.967 252 A HN 1.084 nan 8.150 nan 0.000 0.512 253 T N -4.147 110.542 114.554 0.225 0.000 2.999 253 T HA 0.260 4.610 4.350 0.000 0.000 0.247 253 T C 0.805 175.652 174.700 0.246 0.000 1.012 253 T CA 0.690 62.923 62.100 0.222 0.000 1.048 253 T CB -0.092 68.843 68.868 0.111 0.000 1.020 253 T HN 0.281 nan 8.240 nan 0.000 0.478 254 S N 1.356 117.180 115.700 0.206 0.000 2.473 254 S HA 0.534 5.004 4.470 0.000 0.000 0.307 254 S C -0.952 173.607 174.600 -0.069 0.000 1.094 254 S CA -0.783 57.454 58.200 0.062 0.000 1.070 254 S CB 1.213 64.441 63.200 0.047 0.000 1.019 254 S HN 0.500 nan 8.310 nan 0.000 0.480 255 Q N 2.986 122.609 119.800 -0.294 0.000 2.215 255 Q HA 0.522 4.862 4.340 0.000 0.000 0.256 255 Q C -0.591 175.303 176.000 -0.176 0.000 0.972 255 Q CA -0.921 54.621 55.803 -0.435 0.000 0.889 255 Q CB 1.344 29.669 28.738 -0.689 0.000 1.281 255 Q HN 0.621 nan 8.270 nan 0.000 0.456 256 L N 2.049 123.203 121.223 -0.115 0.000 2.453 256 L HA 0.067 4.407 4.340 0.000 0.000 0.272 256 L C 0.554 177.362 176.870 -0.103 0.000 1.182 256 L CA -0.197 54.590 54.840 -0.088 0.000 0.858 256 L CB 0.574 42.570 42.059 -0.104 0.000 1.120 256 L HN 0.805 nan 8.230 nan 0.000 0.474 257 S N 0.490 116.140 115.700 -0.084 0.000 2.576 257 S HA -0.001 4.469 4.470 0.000 0.000 0.272 257 S C 1.296 175.857 174.600 -0.065 0.000 1.352 257 S CA -0.154 58.008 58.200 -0.064 0.000 1.021 257 S CB 1.117 64.290 63.200 -0.045 0.000 0.887 257 S HN 0.785 nan 8.310 nan 0.000 0.542 258 T N -0.563 113.974 114.554 -0.029 0.000 2.915 258 T HA -0.096 4.254 4.350 0.000 0.000 0.269 258 T C 1.748 176.442 174.700 -0.011 0.000 1.071 258 T CA 0.896 62.992 62.100 -0.006 0.000 1.132 258 T CB -0.347 68.540 68.868 0.032 0.000 0.878 258 T HN 0.581 nan 8.240 nan 0.000 0.479 259 R N 2.266 122.756 120.500 -0.017 0.000 2.073 259 R HA 0.168 4.508 4.340 0.000 0.000 0.234 259 R C 2.651 178.926 176.300 -0.041 0.000 1.134 259 R CA 1.746 57.837 56.100 -0.015 0.000 0.952 259 R CB -1.338 28.953 30.300 -0.014 0.000 0.850 259 R HN 0.484 nan 8.270 nan 0.000 0.433 260 A N 0.569 123.342 122.820 -0.078 0.000 1.883 260 A HA -0.155 4.165 4.320 0.000 0.000 0.217 260 A C 2.296 179.749 177.584 -0.218 0.000 1.186 260 A CA 1.783 53.740 52.037 -0.132 0.000 0.624 260 A CB -0.781 18.130 19.000 -0.148 0.000 0.822 260 A HN 0.354 nan 8.150 nan 0.000 0.444 261 L N -1.180 119.884 121.223 -0.264 0.000 2.046 261 L HA -0.224 4.116 4.340 0.000 0.000 0.208 261 L C 2.608 179.414 176.870 -0.107 0.000 1.077 261 L CA 1.821 56.395 54.840 -0.443 0.000 0.747 261 L CB -0.731 41.143 42.059 -0.308 0.000 0.896 261 L HN 0.484 nan 8.230 nan 0.000 0.432 262 E N 0.296 120.536 120.200 0.066 0.000 2.058 262 E HA -0.195 4.155 4.350 0.000 0.000 0.194 262 E C 2.202 178.907 176.600 0.174 0.000 0.997 262 E CA 1.238 57.760 56.400 0.204 0.000 0.801 262 E CB -0.293 29.470 29.700 0.105 0.000 0.746 262 E HN 0.515 nan 8.360 nan 0.000 0.450 263 G N 0.695 109.519 108.800 0.039 0.000 2.450 263 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 263 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 263 G C 1.518 176.422 174.900 0.006 0.000 1.130 263 G CA 0.665 45.778 45.100 0.022 0.000 0.760 263 G HN 0.174 nan 8.290 nan 0.000 0.557 264 I N -0.606 119.899 120.570 -0.109 0.000 2.252 264 I HA -0.092 4.078 4.170 0.000 0.000 0.245 264 I C 2.449 178.557 176.117 -0.016 0.000 1.102 264 I CA 0.774 61.968 61.300 -0.176 0.000 1.385 264 I CB -0.305 37.397 38.000 -0.497 0.000 1.064 264 I HN 0.113 nan 8.210 nan 0.000 0.414 265 F N 1.265 121.275 119.950 0.100 0.000 2.069 265 F HA -0.278 4.249 4.527 0.000 0.000 0.298 265 F C 2.692 178.679 175.800 0.312 0.000 1.113 265 F CA 1.792 59.923 58.000 0.219 0.000 1.214 265 F CB -0.289 38.838 39.000 0.212 0.000 0.978 265 F HN 0.027 nan 8.300 nan 0.000 0.474 266 E N 0.011 120.453 120.200 0.404 0.000 2.070 266 E HA -0.288 4.062 4.350 0.000 0.000 0.197 266 E C 2.278 179.024 176.600 0.242 0.000 1.004 266 E CA 1.149 57.711 56.400 0.270 0.000 0.805 266 E CB -0.261 29.533 29.700 0.157 0.000 0.744 266 E HN 0.392 nan 8.360 nan 0.000 0.451 267 A N 0.189 123.115 122.820 0.177 0.000 1.865 267 A HA -0.212 4.108 4.320 0.000 0.000 0.217 267 A C 2.388 180.075 177.584 0.172 0.000 1.191 267 A CA 2.253 54.367 52.037 0.128 0.000 0.623 267 A CB -1.077 17.962 19.000 0.065 0.000 0.826 267 A HN 0.323 nan 8.150 nan 0.000 0.444 268 T N -1.099 113.599 114.554 0.240 0.000 2.720 268 T HA -0.195 4.155 4.350 0.000 0.000 0.268 268 T C 1.880 176.819 174.700 0.399 0.000 1.037 268 T CA 1.442 63.739 62.100 0.328 0.000 1.144 268 T CB -0.542 68.559 68.868 0.388 0.000 0.864 268 T HN 0.627 nan 8.240 nan 0.000 0.444 269 H N 1.436 120.704 119.070 0.330 0.000 2.290 269 H HA -0.027 4.529 4.556 0.000 0.000 0.298 269 H C 2.694 178.056 175.328 0.056 0.000 1.087 269 H CA 1.937 57.976 56.048 -0.016 0.000 1.291 269 H CB -0.094 29.538 29.762 -0.216 0.000 1.369 269 H HN 0.240 nan 8.280 nan 0.000 0.492 270 R N 0.372 120.963 120.500 0.152 0.000 2.103 270 R HA -0.164 4.176 4.340 0.000 0.000 0.242 270 R C 2.674 178.984 176.300 0.017 0.000 1.142 270 R CA 1.578 57.732 56.100 0.090 0.000 0.960 270 R CB -0.414 29.942 30.300 0.093 0.000 0.858 270 R HN 0.304 nan 8.270 nan 0.000 0.439 271 L N 0.678 121.919 121.223 0.030 0.000 2.021 271 L HA -0.181 4.159 4.340 0.000 0.000 0.215 271 L C 1.917 178.731 176.870 -0.093 0.000 1.074 271 L CA 1.938 56.777 54.840 -0.002 0.000 0.760 271 L CB -0.161 41.925 42.059 0.046 0.000 0.889 271 L HN 0.287 nan 8.230 nan 0.000 0.433 272 I N -2.457 117.990 120.570 -0.205 0.000 3.603 272 I HA -0.104 4.066 4.170 0.000 0.000 0.297 272 I C 0.688 176.349 176.117 -0.760 0.000 1.269 272 I CA 0.500 61.510 61.300 -0.484 0.000 1.361 272 I CB 0.154 37.783 38.000 -0.618 0.000 1.063 272 I HN 0.233 nan 8.210 nan 0.000 0.448 273 Y N 0.315 120.479 120.300 -0.226 0.000 2.610 273 Y HA 0.443 4.993 4.550 0.000 0.000 0.254 273 Y C 1.228 177.068 175.900 -0.099 0.000 1.110 273 Y CA -0.108 57.872 58.100 -0.201 0.000 1.238 273 Y CB 0.549 38.789 38.460 -0.366 0.000 1.322 273 Y HN 0.064 nan 8.280 nan 0.000 0.547 274 G N 1.635 110.455 108.800 0.033 0.000 2.880 274 G HA2 -0.026 3.934 3.960 0.000 0.000 0.617 274 G HA3 -0.026 3.934 3.960 0.000 0.000 0.617 274 G C 0.274 175.217 174.900 0.071 0.000 1.493 274 G CA -0.710 44.415 45.100 0.042 0.000 0.916 274 G HN 0.678 nan 8.290 nan 0.000 0.553 275 A N 0.390 123.241 122.820 0.052 0.000 2.599 275 A HA 0.455 4.775 4.320 0.000 0.000 0.240 275 A C 1.061 178.676 177.584 0.051 0.000 1.109 275 A CA 1.684 53.751 52.037 0.050 0.000 0.798 275 A CB -0.006 19.012 19.000 0.030 0.000 1.050 275 A HN 1.585 nan 8.150 nan 0.000 0.518 276 K N 0.437 120.858 120.400 0.036 0.000 2.118 276 K HA 0.498 4.818 4.320 0.000 0.000 0.254 276 K C -0.686 175.916 176.600 0.003 0.000 0.961 276 K CA -0.363 55.934 56.287 0.016 0.000 0.876 276 K CB 0.899 33.395 32.500 -0.007 0.000 1.077 276 K HN 0.744 nan 8.250 nan 0.000 0.440 277 D N -0.301 120.096 120.400 -0.005 0.000 2.361 277 D HA -0.116 4.524 4.640 0.000 0.000 0.239 277 D C -0.197 176.094 176.300 -0.014 0.000 1.200 277 D CA -0.350 53.646 54.000 -0.008 0.000 0.915 277 D CB 0.572 41.365 40.800 -0.011 0.000 1.170 277 D HN 0.607 nan 8.370 nan 0.000 0.444 278 D N -0.248 120.144 120.400 -0.013 0.000 2.538 278 D HA -0.039 4.601 4.640 0.000 0.000 0.234 278 D C 0.796 177.083 176.300 -0.021 0.000 1.191 278 D CA 0.009 53.999 54.000 -0.017 0.000 0.828 278 D CB -0.140 40.653 40.800 -0.012 0.000 0.981 278 D HN 0.440 nan 8.370 nan 0.000 0.490 279 S N -0.920 114.766 115.700 -0.024 0.000 2.537 279 S HA 0.001 4.471 4.470 0.000 0.000 0.240 279 S C 1.848 176.428 174.600 -0.033 0.000 0.981 279 S CA 0.671 58.855 58.200 -0.026 0.000 0.948 279 S CB -0.296 62.889 63.200 -0.026 0.000 0.759 279 S HN 0.376 nan 8.310 nan 0.000 0.531 280 G N 1.337 110.115 108.800 -0.038 0.000 2.175 280 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 280 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 280 G C -0.063 174.799 174.900 -0.064 0.000 0.979 280 G CA 0.501 45.573 45.100 -0.046 0.000 0.663 280 G HN 0.962 nan 8.290 nan 0.000 0.533 281 Q N 0.169 119.929 119.800 -0.067 0.000 2.214 281 Q HA 0.619 4.959 4.340 0.000 0.000 0.251 281 Q C 0.363 176.282 176.000 -0.135 0.000 0.936 281 Q CA -0.933 54.817 55.803 -0.088 0.000 0.894 281 Q CB 1.448 30.149 28.738 -0.061 0.000 1.252 281 Q HN 0.438 nan 8.270 nan 0.000 0.448 282 R N 0.639 121.007 120.500 -0.220 0.000 2.738 282 R HA 0.041 4.381 4.340 0.000 0.000 0.268 282 R C -0.404 175.683 176.300 -0.355 0.000 1.062 282 R CA 0.174 56.011 56.100 -0.439 0.000 1.158 282 R CB 0.002 29.830 30.300 -0.787 0.000 1.046 282 R HN 0.865 nan 8.270 nan 0.000 0.493 283 Y N -1.538 118.723 120.300 -0.065 0.000 4.490 283 Y HA -0.269 4.281 4.550 0.000 0.000 0.233 283 Y C 1.101 176.919 175.900 -0.136 0.000 1.101 283 Y CA -0.202 57.849 58.100 -0.082 0.000 2.010 283 Y CB -1.946 36.483 38.460 -0.052 0.000 1.622 283 Y HN 0.557 nan 8.280 nan 0.000 0.675 284 L N -0.723 120.462 121.223 -0.064 0.000 2.291 284 L HA 0.139 4.479 4.340 0.000 0.000 0.214 284 L C 1.525 178.195 176.870 -0.333 0.000 1.120 284 L CA 0.909 55.668 54.840 -0.135 0.000 0.799 284 L CB -0.090 41.909 42.059 -0.099 0.000 0.925 284 L HN 0.403 nan 8.230 nan 0.000 0.446 285 A N -1.995 120.598 122.820 -0.379 0.000 2.437 285 A HA 0.503 4.823 4.320 0.000 0.000 0.292 285 A C -1.360 175.975 177.584 -0.415 0.000 1.173 285 A CA -0.623 50.922 52.037 -0.821 0.000 0.785 285 A CB 0.548 19.326 19.000 -0.369 0.000 1.351 285 A HN 0.011 nan 8.150 nan 0.000 0.431 286 W N 1.314 122.478 121.300 -0.226 0.000 2.158 286 W HA 0.433 5.093 4.660 0.000 0.000 0.339 286 W C 0.714 177.231 176.519 -0.003 0.000 1.294 286 W CA 0.248 57.602 57.345 0.014 0.000 1.231 286 W CB 0.489 30.129 29.460 0.299 0.000 1.143 286 W HN 0.881 nan 8.180 nan 0.000 0.571 287 S N -0.175 115.542 115.700 0.029 0.000 2.811 287 S HA 0.627 5.097 4.470 0.000 0.000 0.311 287 S C 0.989 175.283 174.600 -0.510 0.000 1.152 287 S CA -0.289 57.889 58.200 -0.037 0.000 0.864 287 S CB 1.244 64.503 63.200 0.100 0.000 1.226 287 S HN 0.544 nan 8.310 nan 0.000 0.541 288 G N -0.156 108.571 108.800 -0.121 0.000 2.517 288 G HA2 -0.219 3.741 3.960 0.000 0.000 0.222 288 G HA3 -0.219 3.741 3.960 0.000 0.000 0.222 288 G C 0.904 175.767 174.900 -0.061 0.000 1.109 288 G CA 1.188 46.285 45.100 -0.006 0.000 0.746 288 G HN 0.792 nan 8.290 nan 0.000 0.576 289 H N -0.598 118.328 119.070 -0.241 0.000 2.586 289 H HA 0.345 4.901 4.556 0.000 0.000 0.273 289 H C 2.556 177.785 175.328 -0.166 0.000 0.997 289 H CA 0.120 56.093 56.048 -0.125 0.000 1.177 289 H CB 0.380 30.145 29.762 0.006 0.000 1.471 289 H HN 0.225 nan 8.280 nan 0.000 0.538 290 S N 0.024 115.536 115.700 -0.312 0.000 2.374 290 S HA -0.207 4.263 4.470 0.000 0.000 0.227 290 S C 2.330 176.895 174.600 -0.059 0.000 1.037 290 S CA 1.175 59.243 58.200 -0.220 0.000 1.024 290 S CB -0.108 62.892 63.200 -0.332 0.000 0.861 290 S HN 0.599 nan 8.310 nan 0.000 0.456 291 A N 1.526 124.309 122.820 -0.062 0.000 1.930 291 A HA -0.007 4.313 4.320 0.000 0.000 0.215 291 A C 2.033 179.655 177.584 0.063 0.000 1.176 291 A CA 1.356 53.500 52.037 0.178 0.000 0.632 291 A CB -0.473 18.659 19.000 0.221 0.000 0.819 291 A HN 0.480 nan 8.150 nan 0.000 0.445 292 R N -0.134 120.351 120.500 -0.026 0.000 2.073 292 R HA -0.096 4.244 4.340 0.000 0.000 0.234 292 R C 1.833 178.271 176.300 0.230 0.000 1.134 292 R CA 1.932 58.015 56.100 -0.030 0.000 0.952 292 R CB -0.627 29.491 30.300 -0.302 0.000 0.850 292 R HN 0.208 nan 8.270 nan 0.000 0.433 293 V N 0.954 121.000 119.914 0.220 0.000 2.231 293 V HA -0.229 3.891 4.120 0.000 0.000 0.248 293 V C 2.487 178.586 176.094 0.009 0.000 1.054 293 V CA 2.251 64.566 62.300 0.026 0.000 1.015 293 V CB -1.205 30.552 31.823 -0.111 0.000 0.638 293 V HN 0.737 nan 8.190 nan 0.000 0.444 294 G N -0.671 108.165 108.800 0.061 0.000 2.446 294 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 294 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 294 G C 1.788 176.764 174.900 0.126 0.000 1.168 294 G CA 1.312 46.473 45.100 0.101 0.000 0.771 294 G HN 0.656 nan 8.290 nan 0.000 0.551 295 A N 1.300 124.159 122.820 0.066 0.000 1.883 295 A HA 0.147 4.467 4.320 0.000 0.000 0.217 295 A C 2.876 180.447 177.584 -0.021 0.000 1.186 295 A CA 2.679 54.613 52.037 -0.171 0.000 0.624 295 A CB -1.023 17.694 19.000 -0.473 0.000 0.822 295 A HN 0.965 nan 8.150 nan 0.000 0.444 296 A N -0.379 122.494 122.820 0.088 0.000 1.892 296 A HA -0.230 4.090 4.320 0.000 0.000 0.218 296 A C 2.268 179.866 177.584 0.023 0.000 1.188 296 A CA 1.819 53.935 52.037 0.132 0.000 0.631 296 A CB -0.510 18.674 19.000 0.306 0.000 0.822 296 A HN 0.576 nan 8.150 nan 0.000 0.447 297 R N -0.707 119.791 120.500 -0.003 0.000 2.092 297 R HA -0.098 4.242 4.340 0.000 0.000 0.231 297 R C 1.634 177.938 176.300 0.006 0.000 1.119 297 R CA 1.329 57.414 56.100 -0.025 0.000 0.970 297 R CB -0.352 29.925 30.300 -0.037 0.000 0.864 297 R HN 0.475 nan 8.270 nan 0.000 0.440 298 D N 0.417 120.842 120.400 0.041 0.000 2.117 298 D HA -0.150 4.490 4.640 0.000 0.000 0.197 298 D C 1.842 178.165 176.300 0.038 0.000 0.987 298 D CA 1.349 55.387 54.000 0.064 0.000 0.829 298 D CB -0.030 40.860 40.800 0.150 0.000 0.961 298 D HN 0.182 nan 8.370 nan 0.000 0.460 299 M N 0.174 119.787 119.600 0.021 0.000 2.200 299 M HA -0.070 4.410 4.480 0.000 0.000 0.265 299 M C 2.193 178.493 176.300 0.001 0.000 1.066 299 M CA 1.094 56.401 55.300 0.012 0.000 1.127 299 M CB 0.014 32.620 32.600 0.010 0.000 1.379 299 M HN -0.024 nan 8.290 nan 0.000 0.420 300 A N 1.272 124.085 122.820 -0.012 0.000 1.858 300 A HA -0.204 4.116 4.320 0.000 0.000 0.216 300 A C 2.070 179.643 177.584 -0.018 0.000 1.190 300 A CA 1.962 53.982 52.037 -0.028 0.000 0.617 300 A CB -0.850 18.120 19.000 -0.051 0.000 0.827 300 A HN 0.601 nan 8.150 nan 0.000 0.443 301 R N -0.170 120.323 120.500 -0.012 0.000 2.159 301 R HA 0.002 4.342 4.340 0.000 0.000 0.237 301 R C 1.640 177.940 176.300 0.000 0.000 1.131 301 R CA 1.503 57.599 56.100 -0.007 0.000 0.982 301 R CB -0.524 29.775 30.300 -0.001 0.000 0.868 301 R HN 0.330 nan 8.270 nan 0.000 0.453 302 A N 0.405 123.229 122.820 0.006 0.000 2.259 302 A HA 0.315 4.635 4.320 0.000 0.000 0.208 302 A C 1.542 179.129 177.584 0.005 0.000 1.201 302 A CA 0.451 52.494 52.037 0.010 0.000 0.824 302 A CB -0.266 18.746 19.000 0.020 0.000 0.838 302 A HN 0.661 nan 8.150 nan 0.000 0.485 303 G N -1.348 107.451 108.800 -0.002 0.000 2.179 303 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 303 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 303 G C 0.302 175.199 174.900 -0.005 0.000 0.977 303 G CA 0.154 45.251 45.100 -0.005 0.000 0.641 303 G HN 0.833 nan 8.290 nan 0.000 0.533 304 V N 2.003 121.915 119.914 -0.003 0.000 2.673 304 V HA 0.402 4.522 4.120 0.000 0.000 0.303 304 V C 1.497 177.586 176.094 -0.008 0.000 1.046 304 V CA 0.414 62.713 62.300 -0.001 0.000 1.126 304 V CB 1.194 33.019 31.823 0.004 0.000 0.934 304 V HN 1.118 nan 8.190 nan 0.000 0.487 305 S N 5.678 121.375 115.700 -0.005 0.000 2.593 305 S HA 0.211 4.681 4.470 0.000 0.000 0.269 305 S C 1.390 175.982 174.600 -0.014 0.000 1.334 305 S CA -0.031 58.163 58.200 -0.010 0.000 1.015 305 S CB 0.688 63.885 63.200 -0.005 0.000 0.912 305 S HN 0.816 nan 8.310 nan 0.000 0.541 306 I N -0.369 120.187 120.570 -0.024 0.000 2.264 306 I HA -0.001 4.169 4.170 0.000 0.000 0.248 306 I C -1.249 174.861 176.117 -0.011 0.000 1.111 306 I CA 1.125 62.404 61.300 -0.034 0.000 1.382 306 I CB -2.170 35.794 38.000 -0.059 0.000 1.060 306 I HN 0.420 nan 8.210 nan 0.000 0.418 307 P HA -0.124 nan 4.420 nan 0.000 0.215 307 P C 1.597 178.915 177.300 0.030 0.000 1.157 307 P CA 1.648 64.758 63.100 0.017 0.000 0.863 307 P CB -0.071 31.636 31.700 0.011 0.000 0.787 308 E N -0.432 119.781 120.200 0.022 0.000 2.058 308 E HA -0.160 4.190 4.350 0.000 0.000 0.194 308 E C 2.115 178.745 176.600 0.050 0.000 0.997 308 E CA 1.061 57.479 56.400 0.029 0.000 0.801 308 E CB -0.656 29.055 29.700 0.018 0.000 0.746 308 E HN 0.259 nan 8.360 nan 0.000 0.450 309 I N 0.924 121.521 120.570 0.045 0.000 2.163 309 I HA -0.333 3.837 4.170 0.000 0.000 0.243 309 I C 2.675 178.909 176.117 0.195 0.000 1.085 309 I CA 1.270 62.617 61.300 0.079 0.000 1.347 309 I CB -0.330 37.666 38.000 -0.006 0.000 1.044 309 I HN 0.171 nan 8.210 nan 0.000 0.408 310 M N -0.171 119.519 119.600 0.151 0.000 2.082 310 M HA -0.308 4.172 4.480 0.000 0.000 0.258 310 M C 2.453 178.887 176.300 0.223 0.000 1.069 310 M CA 1.967 57.424 55.300 0.262 0.000 1.102 310 M CB -0.595 32.089 32.600 0.140 0.000 1.336 310 M HN 0.304 nan 8.290 nan 0.000 0.404 311 Q N 0.379 120.247 119.800 0.114 0.000 2.050 311 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 311 Q C 2.079 178.100 176.000 0.036 0.000 0.980 311 Q CA 1.896 57.733 55.803 0.058 0.000 0.840 311 Q CB -0.153 28.605 28.738 0.033 0.000 0.898 311 Q HN 0.526 nan 8.270 nan 0.000 0.424 312 A N 0.093 122.948 122.820 0.057 0.000 1.948 312 A HA -0.156 4.164 4.320 0.000 0.000 0.220 312 A C 1.996 179.547 177.584 -0.055 0.000 1.177 312 A CA 1.828 53.873 52.037 0.013 0.000 0.636 312 A CB -0.870 18.148 19.000 0.030 0.000 0.815 312 A HN 0.582 nan 8.150 nan 0.000 0.449 313 G N -2.719 106.057 108.800 -0.039 0.000 3.324 313 G HA2 0.415 4.375 3.960 0.000 0.000 0.251 313 G HA3 0.415 4.375 3.960 0.000 0.000 0.251 313 G C 0.988 175.525 174.900 -0.604 0.000 1.072 313 G CA 0.478 45.282 45.100 -0.494 0.000 0.787 313 G HN 1.600 nan 8.290 nan 0.000 0.537 314 G N -0.351 108.307 108.800 -0.237 0.000 2.246 314 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 314 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 314 G C 0.322 175.119 174.900 -0.172 0.000 1.055 314 G CA -0.095 44.886 45.100 -0.199 0.000 0.851 314 G HN 0.279 nan 8.290 nan 0.000 0.500 315 W N -0.688 120.565 121.300 -0.079 0.000 2.303 315 W HA 0.520 5.180 4.660 0.000 0.000 0.334 315 W C 1.434 177.925 176.519 -0.046 0.000 1.197 315 W CA 0.322 57.624 57.345 -0.072 0.000 1.262 315 W CB 1.312 30.729 29.460 -0.072 0.000 1.153 315 W HN 0.373 nan 8.180 nan 0.000 0.596 316 T N -2.459 112.210 114.554 0.193 0.000 2.958 316 T HA 0.024 4.374 4.350 0.000 0.000 0.256 316 T C 0.102 174.852 174.700 0.083 0.000 0.983 316 T CA -0.112 62.050 62.100 0.102 0.000 0.924 316 T CB 0.312 69.216 68.868 0.060 0.000 1.136 316 T HN 0.282 nan 8.240 nan 0.000 0.506 317 N N 1.510 120.272 118.700 0.102 0.000 2.408 317 N HA 0.282 5.022 4.740 0.000 0.000 0.280 317 N C 1.138 176.652 175.510 0.006 0.000 1.002 317 N CA -0.234 52.847 53.050 0.052 0.000 0.907 317 N CB 2.271 40.792 38.487 0.057 0.000 1.161 317 N HN -0.026 nan 8.380 nan 0.000 0.488 318 V N 3.180 123.082 119.914 -0.020 0.000 2.427 318 V HA -0.148 3.972 4.120 0.000 0.000 0.248 318 V C 1.992 178.036 176.094 -0.083 0.000 1.051 318 V CA 1.101 63.364 62.300 -0.062 0.000 1.048 318 V CB -0.484 31.314 31.823 -0.041 0.000 0.666 318 V HN 0.648 nan 8.190 nan 0.000 0.456 319 N N 0.728 119.400 118.700 -0.048 0.000 2.106 319 N HA -0.050 4.690 4.740 0.000 0.000 0.188 319 N C 1.894 177.374 175.510 -0.051 0.000 1.029 319 N CA 1.662 54.687 53.050 -0.042 0.000 0.848 319 N CB -0.271 38.206 38.487 -0.016 0.000 1.007 319 N HN 0.426 nan 8.380 nan 0.000 0.423 320 I N 0.532 121.083 120.570 -0.031 0.000 2.264 320 I HA -0.199 3.971 4.170 0.000 0.000 0.248 320 I C 2.380 178.411 176.117 -0.144 0.000 1.111 320 I CA 0.859 62.157 61.300 -0.004 0.000 1.382 320 I CB -0.241 37.817 38.000 0.097 0.000 1.060 320 I HN -0.033 nan 8.210 nan 0.000 0.418 321 V N 0.600 120.280 119.914 -0.390 0.000 2.379 321 V HA -0.223 3.897 4.120 0.000 0.000 0.245 321 V C 2.435 178.278 176.094 -0.417 0.000 1.044 321 V CA 1.445 63.248 62.300 -0.828 0.000 1.036 321 V CB -0.024 31.191 31.823 -1.014 0.000 0.664 321 V HN 0.259 nan 8.190 nan 0.000 0.453 322 M N 0.390 119.841 119.600 -0.248 0.000 2.159 322 M HA -0.141 4.339 4.480 0.000 0.000 0.263 322 M C 2.143 178.374 176.300 -0.114 0.000 1.063 322 M CA 1.879 57.080 55.300 -0.164 0.000 1.110 322 M CB -2.032 30.499 32.600 -0.116 0.000 1.374 322 M HN 0.585 nan 8.290 nan 0.000 0.411 323 N N 0.083 118.739 118.700 -0.072 0.000 2.084 323 N HA -0.193 4.547 4.740 0.000 0.000 0.190 323 N C 1.796 177.309 175.510 0.004 0.000 1.030 323 N CA 1.146 54.182 53.050 -0.023 0.000 0.849 323 N CB -0.200 38.297 38.487 0.016 0.000 1.012 323 N HN 0.217 nan 8.380 nan 0.000 0.423 324 F N 1.755 121.631 119.950 -0.123 0.000 2.236 324 F HA 0.006 4.533 4.527 0.000 0.000 0.302 324 F C 1.450 177.190 175.800 -0.099 0.000 1.073 324 F CA 0.989 58.946 58.000 -0.072 0.000 1.336 324 F CB -0.003 38.984 39.000 -0.021 0.000 1.040 324 F HN 0.063 nan 8.300 nan 0.000 0.507 325 I N 1.843 122.278 120.570 -0.225 0.000 3.805 325 I HA 0.069 4.239 4.170 0.000 0.000 0.337 325 I C 1.576 177.579 176.117 -0.190 0.000 1.539 325 I CA -0.082 61.055 61.300 -0.271 0.000 1.176 325 I CB -0.428 37.451 38.000 -0.202 0.000 1.248 325 I HN 0.109 nan 8.210 nan 0.000 0.437 326 R N 0.445 120.844 120.500 -0.170 0.000 2.293 326 R HA -0.055 4.285 4.340 0.000 0.000 0.219 326 R C -0.009 176.222 176.300 -0.114 0.000 1.091 326 R CA 1.026 57.056 56.100 -0.117 0.000 1.004 326 R CB -0.320 29.927 30.300 -0.088 0.000 0.865 326 R HN 0.308 nan 8.270 nan 0.000 0.469 327 N N 1.332 119.944 118.700 -0.146 0.000 2.535 327 N HA 0.133 4.873 4.740 0.000 0.000 0.294 327 N C -0.457 174.991 175.510 -0.102 0.000 1.408 327 N CA -0.291 52.690 53.050 -0.116 0.000 0.927 327 N CB 0.747 39.162 38.487 -0.120 0.000 1.276 327 N HN 0.172 nan 8.380 nan 0.000 0.505 328 L N 1.983 123.149 121.223 -0.095 0.000 2.667 328 L HA -0.131 4.209 4.340 0.000 0.000 0.278 328 L C 0.098 176.937 176.870 -0.052 0.000 1.217 328 L CA 0.793 55.589 54.840 -0.074 0.000 0.935 328 L CB 0.326 42.347 42.059 -0.064 0.000 1.193 328 L HN 0.291 nan 8.230 nan 0.000 0.493 329 D N 0.583 120.959 120.400 -0.041 0.000 2.894 329 D HA 0.061 4.701 4.640 0.000 0.000 0.273 329 D C 0.656 176.949 176.300 -0.013 0.000 1.328 329 D CA 0.124 54.109 54.000 -0.025 0.000 0.845 329 D CB 0.821 41.609 40.800 -0.020 0.000 1.072 329 D HN 0.416 nan 8.370 nan 0.000 0.484 330 S N -0.292 115.400 115.700 -0.014 0.000 2.784 330 S HA 0.199 4.669 4.470 0.000 0.000 0.266 330 S C -0.013 174.582 174.600 -0.008 0.000 1.079 330 S CA 0.179 58.375 58.200 -0.007 0.000 0.989 330 S CB 0.067 63.266 63.200 -0.002 0.000 0.926 330 S HN 0.098 nan 8.310 nan 0.000 0.497 331 E N 1.522 121.714 120.200 -0.013 0.000 7.230 331 E HA -0.125 4.225 4.350 0.000 0.000 0.212 331 E C 0.290 176.884 176.600 -0.010 0.000 0.998 331 E CA 0.963 57.355 56.400 -0.012 0.000 1.594 331 E CB -1.651 28.043 29.700 -0.010 0.000 0.917 331 E HN 0.642 nan 8.360 nan 0.000 0.275 332 T N 2.073 116.620 114.554 -0.012 0.000 3.100 332 T HA 0.322 4.672 4.350 0.000 0.000 0.253 332 T C 1.546 176.241 174.700 -0.008 0.000 1.118 332 T CA 0.677 62.772 62.100 -0.009 0.000 1.058 332 T CB -0.047 68.814 68.868 -0.012 0.000 0.953 332 T HN 1.752 nan 8.240 nan 0.000 0.515 333 G N 1.341 110.136 108.800 -0.008 0.000 2.412 333 G HA2 -0.127 3.833 3.960 0.000 0.000 0.297 333 G HA3 -0.127 3.833 3.960 0.000 0.000 0.297 333 G C 1.002 175.898 174.900 -0.007 0.000 0.965 333 G CA 0.283 45.378 45.100 -0.007 0.000 1.134 333 G HN 0.985 nan 8.290 nan 0.000 0.511 334 A N 0.079 122.894 122.820 -0.008 0.000 1.933 334 A HA 0.053 4.373 4.320 0.000 0.000 0.218 334 A C 2.494 180.074 177.584 -0.007 0.000 1.175 334 A CA 2.095 54.127 52.037 -0.008 0.000 0.628 334 A CB -0.223 18.771 19.000 -0.010 0.000 0.814 334 A HN 0.517 nan 8.150 nan 0.000 0.444 335 M N -0.594 119.002 119.600 -0.007 0.000 2.200 335 M HA -0.051 4.429 4.480 0.000 0.000 0.265 335 M C 2.201 178.498 176.300 -0.005 0.000 1.066 335 M CA 1.074 56.370 55.300 -0.007 0.000 1.127 335 M CB -1.265 31.331 32.600 -0.007 0.000 1.379 335 M HN 0.234 nan 8.290 nan 0.000 0.420 336 V N -0.029 119.882 119.914 -0.005 0.000 2.295 336 V HA -0.263 3.857 4.120 0.000 0.000 0.246 336 V C 2.548 178.640 176.094 -0.003 0.000 1.049 336 V CA 1.663 63.961 62.300 -0.004 0.000 1.024 336 V CB -0.647 31.173 31.823 -0.004 0.000 0.648 336 V HN 0.423 nan 8.190 nan 0.000 0.447 337 R N -0.616 119.881 120.500 -0.003 0.000 2.094 337 R HA -0.163 4.177 4.340 0.000 0.000 0.239 337 R C 2.361 178.659 176.300 -0.003 0.000 1.137 337 R CA 1.748 57.846 56.100 -0.003 0.000 0.943 337 R CB -0.433 29.865 30.300 -0.003 0.000 0.850 337 R HN 0.409 nan 8.270 nan 0.000 0.433 338 L N 0.496 121.717 121.223 -0.004 0.000 1.989 338 L HA -0.241 4.099 4.340 0.000 0.000 0.211 338 L C 2.423 179.291 176.870 -0.003 0.000 1.071 338 L CA 1.434 56.272 54.840 -0.003 0.000 0.749 338 L CB -0.371 41.685 42.059 -0.004 0.000 0.890 338 L HN 0.295 nan 8.230 nan 0.000 0.431 339 L N -0.639 120.582 121.223 -0.003 0.000 2.046 339 L HA -0.213 4.127 4.340 0.000 0.000 0.208 339 L C 2.076 178.945 176.870 -0.002 0.000 1.077 339 L CA 1.252 56.090 54.840 -0.003 0.000 0.747 339 L CB -0.338 41.719 42.059 -0.003 0.000 0.896 339 L HN 0.267 nan 8.230 nan 0.000 0.432 340 E N -0.344 119.855 120.200 -0.002 0.000 2.494 340 E HA -0.127 4.223 4.350 0.000 0.000 0.193 340 E C 0.041 176.640 176.600 -0.001 0.000 1.074 340 E CA 0.235 56.634 56.400 -0.002 0.000 0.867 340 E CB 0.054 29.753 29.700 -0.001 0.000 0.924 340 E HN 0.386 nan 8.360 nan 0.000 0.502 341 D N -0.838 119.561 120.400 -0.002 0.000 2.979 341 D HA -0.194 4.446 4.640 0.000 0.000 0.208 341 D C 0.469 176.769 176.300 -0.001 0.000 1.122 341 D CA 1.477 55.476 54.000 -0.001 0.000 0.992 341 D CB -0.871 39.929 40.800 -0.001 0.000 1.117 341 D HN 0.379 nan 8.370 nan 0.000 0.397 342 G N 0.337 109.137 108.800 -0.001 0.000 2.356 342 G HA2 0.381 4.341 3.960 0.000 0.000 0.300 342 G HA3 0.381 4.341 3.960 0.000 0.000 0.300 342 G C -0.416 174.484 174.900 -0.000 0.000 1.107 342 G CA -0.316 44.784 45.100 -0.000 0.000 0.960 342 G HN 0.070 nan 8.290 nan 0.000 0.418 343 D N 0.000 120.400 120.400 -0.000 0.000 6.856 343 D HA 0.000 4.640 4.640 0.000 0.000 0.175 343 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 343 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683