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 3a6d_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.017 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 S N 0.253 115.979 115.700 0.043 0.000 2.579 4 S HA 0.355 4.825 4.470 -0.001 0.000 0.275 4 S C 1.169 175.782 174.600 0.021 0.000 1.345 4 S CA 0.384 58.630 58.200 0.077 0.000 1.031 4 S CB 0.663 63.954 63.200 0.151 0.000 0.892 4 S HN 1.784 nan 8.310 nan 0.000 0.529 5 V N 1.871 121.742 119.914 -0.070 0.000 3.621 5 V HA 0.480 4.600 4.120 -0.001 0.000 0.285 5 V C -0.081 175.848 176.094 -0.276 0.000 1.346 5 V CA -0.134 62.043 62.300 -0.205 0.000 1.104 5 V CB -1.059 30.566 31.823 -0.329 0.000 0.913 5 V HN 0.628 nan 8.190 nan 0.000 0.432 6 F N 0.089 120.055 119.950 0.027 0.000 2.411 6 F HA 0.500 5.027 4.527 -0.001 0.000 0.355 6 F C 1.505 177.331 175.800 0.043 0.000 1.117 6 F CA -0.200 57.819 58.000 0.031 0.000 1.139 6 F CB 1.767 40.779 39.000 0.020 0.000 1.120 6 F HN -0.203 nan 8.300 nan 0.000 0.493 7 V N 3.381 123.426 119.914 0.218 0.000 2.324 7 V HA -0.292 3.828 4.120 -0.001 0.000 0.250 7 V C 2.340 178.496 176.094 0.103 0.000 1.060 7 V CA 2.415 64.807 62.300 0.153 0.000 1.042 7 V CB -1.106 30.774 31.823 0.095 0.000 0.650 7 V HN 1.077 nan 8.190 nan 0.000 0.450 8 G N -0.631 108.240 108.800 0.118 0.000 2.470 8 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.220 8 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.220 8 G C 1.276 176.213 174.900 0.062 0.000 1.121 8 G CA 0.637 45.773 45.100 0.061 0.000 0.766 8 G HN 0.626 nan 8.290 nan 0.000 0.553 9 E N -0.452 119.813 120.200 0.108 0.000 2.463 9 E HA 0.261 4.610 4.350 -0.001 0.000 0.193 9 E C 0.229 176.879 176.600 0.082 0.000 1.041 9 E CA -0.304 56.148 56.400 0.087 0.000 0.879 9 E CB 0.335 30.105 29.700 0.116 0.000 0.997 9 E HN 0.340 nan 8.360 nan 0.000 0.478 10 L N 0.800 122.076 121.223 0.088 0.000 2.332 10 L HA 0.325 4.665 4.340 -0.001 0.000 0.269 10 L C 0.789 177.702 176.870 0.073 0.000 1.016 10 L CA -0.913 53.975 54.840 0.081 0.000 0.809 10 L CB 1.504 43.634 42.059 0.119 0.000 1.280 10 L HN -0.027 nan 8.230 nan 0.000 0.447 11 T N -3.480 111.103 114.554 0.049 0.000 2.874 11 T HA 0.083 4.432 4.350 -0.001 0.000 0.281 11 T C 1.155 175.910 174.700 0.091 0.000 0.994 11 T CA -0.694 61.432 62.100 0.042 0.000 1.015 11 T CB 0.958 69.789 68.868 -0.062 0.000 1.028 11 T HN 0.803 nan 8.240 nan 0.000 0.523 12 W N 0.985 122.296 121.300 0.019 0.000 2.425 12 W HA -0.003 4.657 4.660 -0.000 0.000 0.277 12 W C 0.981 177.543 176.519 0.072 0.000 1.231 12 W CA 0.425 57.789 57.345 0.033 0.000 1.248 12 W CB -0.779 28.675 29.460 -0.010 0.000 1.117 12 W HN 0.490 nan 8.180 nan 0.000 0.568 13 K N 1.444 121.443 120.400 -0.668 0.000 2.057 13 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 13 K C 1.834 178.285 176.600 -0.249 0.000 1.050 13 K CA 1.743 57.613 56.287 -0.695 0.000 0.935 13 K CB -0.584 31.451 32.500 -0.775 0.000 0.715 13 K HN 0.347 nan 8.250 nan 0.000 0.439 14 E N -0.199 119.915 120.200 -0.142 0.000 2.077 14 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 14 E C 1.982 178.589 176.600 0.011 0.000 0.989 14 E CA 1.059 57.426 56.400 -0.055 0.000 0.800 14 E CB -0.262 29.426 29.700 -0.021 0.000 0.746 14 E HN 0.287 nan 8.360 nan 0.000 0.452 15 Y N 1.887 122.166 120.300 -0.034 0.000 2.145 15 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 15 Y C 2.264 178.162 175.900 -0.003 0.000 1.145 15 Y CA 1.943 60.041 58.100 -0.003 0.000 1.148 15 Y CB -0.046 38.428 38.460 0.024 0.000 0.981 15 Y HN -0.018 nan 8.280 nan 0.000 0.507 16 E N 0.077 120.312 120.200 0.058 0.000 2.058 16 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 16 E C 2.270 178.805 176.600 -0.108 0.000 0.997 16 E CA 1.292 57.688 56.400 -0.007 0.000 0.801 16 E CB -0.363 29.412 29.700 0.125 0.000 0.746 16 E HN 0.579 nan 8.360 nan 0.000 0.450 17 A N 1.273 124.031 122.820 -0.103 0.000 1.902 17 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 17 A C 2.159 179.668 177.584 -0.124 0.000 1.181 17 A CA 1.223 53.200 52.037 -0.101 0.000 0.623 17 A CB -0.408 18.535 19.000 -0.094 0.000 0.818 17 A HN 0.122 nan 8.150 nan 0.000 0.443 18 R N -0.437 119.966 120.500 -0.161 0.000 2.081 18 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 18 R C 2.101 178.270 176.300 -0.218 0.000 1.131 18 R CA 1.464 57.459 56.100 -0.176 0.000 0.960 18 R CB -1.268 28.925 30.300 -0.179 0.000 0.856 18 R HN 0.433 nan 8.270 nan 0.000 0.436 19 V N 1.204 120.925 119.914 -0.321 0.000 2.515 19 V HA -0.144 3.975 4.120 -0.001 0.000 0.250 19 V C 2.433 178.434 176.094 -0.154 0.000 1.058 19 V CA 1.568 63.702 62.300 -0.276 0.000 1.064 19 V CB -0.780 30.835 31.823 -0.347 0.000 0.675 19 V HN 0.289 nan 8.190 nan 0.000 0.461 20 A N 0.155 122.900 122.820 -0.125 0.000 2.070 20 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 20 A C 2.402 179.944 177.584 -0.071 0.000 1.159 20 A CA 1.642 53.635 52.037 -0.074 0.000 0.656 20 A CB -0.577 18.390 19.000 -0.056 0.000 0.800 20 A HN 0.566 nan 8.150 nan 0.000 0.453 21 A N -1.653 121.114 122.820 -0.088 0.000 1.978 21 A HA 0.225 4.544 4.320 -0.001 0.000 0.220 21 A C 2.295 179.838 177.584 -0.068 0.000 1.170 21 A CA 1.948 53.940 52.037 -0.075 0.000 0.636 21 A CB -0.874 18.076 19.000 -0.084 0.000 0.810 21 A HN 1.870 nan 8.150 nan 0.000 0.448 22 G N -0.710 108.042 108.800 -0.080 0.000 2.279 22 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.223 22 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.223 22 G C 0.308 175.156 174.900 -0.086 0.000 1.015 22 G CA 0.904 45.961 45.100 -0.071 0.000 0.621 22 G HN 1.042 nan 8.290 nan 0.000 0.506 23 D N -0.142 120.202 120.400 -0.094 0.000 2.650 23 D HA 0.365 5.004 4.640 -0.001 0.000 0.265 23 D C 0.623 176.835 176.300 -0.146 0.000 1.339 23 D CA 0.038 53.976 54.000 -0.105 0.000 0.816 23 D CB -0.754 40.010 40.800 -0.061 0.000 1.091 23 D HN 0.459 nan 8.370 nan 0.000 0.483 24 C N 1.094 120.293 119.300 -0.167 0.000 2.648 24 C HA 0.366 4.825 4.460 -0.001 0.000 0.415 24 C C 0.346 175.185 174.990 -0.252 0.000 1.366 24 C CA -0.135 58.773 59.018 -0.184 0.000 1.756 24 C CB -0.520 27.106 27.740 -0.190 0.000 2.549 24 C HN 0.227 nan 8.230 nan 0.000 0.597 25 V N 8.523 128.299 119.914 -0.230 0.000 2.394 25 V HA 0.415 4.535 4.120 -0.001 0.000 0.282 25 V C 0.200 176.190 176.094 -0.174 0.000 1.031 25 V CA -0.246 61.874 62.300 -0.300 0.000 0.881 25 V CB 1.328 33.013 31.823 -0.230 0.000 0.982 25 V HN 0.733 nan 8.190 nan 0.000 0.451 26 L N 5.757 126.883 121.223 -0.162 0.000 2.325 26 L HA 0.673 5.013 4.340 -0.001 0.000 0.278 26 L C -0.335 176.528 176.870 -0.012 0.000 1.023 26 L CA -0.459 54.360 54.840 -0.036 0.000 0.811 26 L CB 1.847 43.931 42.059 0.041 0.000 1.249 26 L HN 0.493 nan 8.230 nan 0.000 0.431 27 M N 4.309 123.919 119.600 0.017 0.000 2.326 27 M HA 0.449 4.928 4.480 -0.001 0.000 0.306 27 M C -1.367 174.968 176.300 0.057 0.000 1.054 27 M CA -0.638 54.679 55.300 0.029 0.000 0.922 27 M CB 2.762 35.359 32.600 -0.005 0.000 1.632 27 M HN 0.282 nan 8.290 nan 0.000 0.436 28 L N 5.615 126.880 121.223 0.071 0.000 2.342 28 L HA 0.653 4.993 4.340 -0.001 0.000 0.276 28 L C -2.731 174.189 176.870 0.082 0.000 0.997 28 L CA -1.484 53.407 54.840 0.085 0.000 0.838 28 L CB 1.603 43.717 42.059 0.092 0.000 1.224 28 L HN 0.302 nan 8.230 nan 0.000 0.416 29 P HA 0.270 nan 4.420 nan 0.000 0.281 29 P C -1.278 176.082 177.300 0.099 0.000 1.252 29 P CA -0.170 62.982 63.100 0.087 0.000 0.778 29 P CB 1.253 33.005 31.700 0.087 0.000 0.895 30 V N 3.584 123.569 119.914 0.119 0.000 2.349 30 V HA 0.623 4.742 4.120 -0.001 0.000 0.284 30 V C 0.762 176.964 176.094 0.180 0.000 1.014 30 V CA -0.132 62.251 62.300 0.139 0.000 0.826 30 V CB 1.103 33.014 31.823 0.147 0.000 1.009 30 V HN 0.761 nan 8.190 nan 0.000 0.431 31 G N 2.960 111.847 108.800 0.145 0.000 3.247 31 G HA2 0.978 4.937 3.960 -0.001 0.000 0.163 31 G HA3 0.978 4.937 3.960 -0.001 0.000 0.163 31 G C -0.433 174.514 174.900 0.078 0.000 1.206 31 G CA -0.112 45.081 45.100 0.155 0.000 0.918 31 G HN 1.295 nan 8.290 nan 0.000 0.625 32 A N -2.038 120.757 122.820 -0.042 0.000 2.549 32 A HA 0.536 4.855 4.320 -0.001 0.000 0.291 32 A C -2.259 175.224 177.584 -0.168 0.000 1.034 32 A CA -0.465 51.459 52.037 -0.187 0.000 0.655 32 A CB 1.017 19.661 19.000 -0.594 0.000 1.299 32 A HN 1.511 nan 8.150 nan 0.000 0.427 33 L N 1.060 122.180 121.223 -0.171 0.000 2.295 33 L HA 0.814 5.154 4.340 -0.001 0.000 0.281 33 L C -0.211 176.652 176.870 -0.011 0.000 1.018 33 L CA 0.282 55.056 54.840 -0.111 0.000 0.841 33 L CB 0.820 42.790 42.059 -0.149 0.000 1.218 33 L HN 0.802 nan 8.230 nan 0.000 0.424 34 E N 2.542 122.789 120.200 0.079 0.000 2.366 34 E HA 0.335 4.684 4.350 -0.001 0.000 0.278 34 E C -1.369 175.359 176.600 0.212 0.000 0.923 34 E CA -0.831 55.638 56.400 0.116 0.000 0.761 34 E CB 1.558 31.321 29.700 0.105 0.000 1.231 34 E HN 0.663 nan 8.360 nan 0.000 0.443 35 Q N 1.882 121.726 119.800 0.073 0.000 2.349 35 Q HA 0.085 4.424 4.340 -0.001 0.000 0.287 35 Q C -0.923 175.071 176.000 -0.011 0.000 1.044 35 Q CA 0.858 56.681 55.803 0.033 0.000 0.918 35 Q CB 0.361 29.021 28.738 -0.131 0.000 1.242 35 Q HN 0.515 nan 8.270 nan 0.000 0.405 36 H N 1.537 120.572 119.070 -0.060 0.000 2.779 36 H HA 0.488 5.043 4.556 -0.001 0.000 0.230 36 H C 0.132 175.364 175.328 -0.159 0.000 1.365 36 H CA 0.400 56.340 56.048 -0.179 0.000 1.086 36 H CB 0.682 30.323 29.762 -0.202 0.000 2.038 36 H HN 1.114 nan 8.280 nan 0.000 0.558 37 G N -0.389 108.416 108.800 0.009 0.000 2.725 37 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.220 37 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.220 37 G C 0.354 175.423 174.900 0.281 0.000 1.357 37 G CA -0.100 45.087 45.100 0.145 0.000 0.866 37 G HN 0.662 nan 8.290 nan 0.000 0.548 38 H N 0.210 119.397 119.070 0.196 0.000 2.551 38 H HA 0.023 4.579 4.556 -0.001 0.000 0.266 38 H C 2.002 177.422 175.328 0.154 0.000 0.964 38 H CA 0.902 57.039 56.048 0.149 0.000 1.180 38 H CB 0.194 30.042 29.762 0.143 0.000 1.408 38 H HN 0.661 nan 8.280 nan 0.000 0.563 39 H N -0.878 118.284 119.070 0.153 0.000 2.622 39 H HA 0.270 4.826 4.556 -0.001 0.000 0.269 39 H C 0.404 175.774 175.328 0.070 0.000 0.977 39 H CA -0.073 56.031 56.048 0.093 0.000 1.179 39 H CB 0.483 30.283 29.762 0.064 0.000 1.458 39 H HN 0.163 nan 8.280 nan 0.000 0.531 40 M N 1.119 120.466 119.600 -0.421 0.000 2.658 40 M HA 0.335 4.814 4.480 -0.001 0.000 0.295 40 M C -0.026 176.192 176.300 -0.137 0.000 1.248 40 M CA -1.005 54.115 55.300 -0.301 0.000 0.843 40 M CB 3.130 35.475 32.600 -0.425 0.000 1.749 40 M HN 0.204 nan 8.290 nan 0.000 0.464 41 C N -0.308 118.922 119.300 -0.116 0.000 2.560 41 C HA 0.426 4.886 4.460 -0.001 0.000 0.334 41 C C 1.319 176.252 174.990 -0.095 0.000 1.404 41 C CA -0.598 58.369 59.018 -0.085 0.000 2.410 41 C CB -0.032 27.652 27.740 -0.093 0.000 2.268 41 C HN 1.005 nan 8.230 nan 0.000 0.673 42 M N 1.367 120.935 119.600 -0.053 0.000 2.428 42 M HA 0.072 4.551 4.480 -0.001 0.000 0.239 42 M C 1.427 177.685 176.300 -0.069 0.000 1.121 42 M CA 0.498 55.799 55.300 0.002 0.000 1.019 42 M CB -0.703 31.924 32.600 0.045 0.000 1.485 42 M HN 0.918 nan 8.290 nan 0.000 0.484 43 N N -0.095 118.521 118.700 -0.140 0.000 2.268 43 N HA 0.057 4.797 4.740 -0.001 0.000 0.204 43 N C 0.980 176.390 175.510 -0.167 0.000 1.124 43 N CA -0.272 52.688 53.050 -0.151 0.000 0.838 43 N CB 0.242 38.631 38.487 -0.163 0.000 0.994 43 N HN -0.005 nan 8.380 nan 0.000 0.489 44 V N 1.697 121.451 119.914 -0.268 0.000 2.278 44 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 44 V C 1.564 177.640 176.094 -0.030 0.000 1.062 44 V CA 2.064 64.218 62.300 -0.244 0.000 1.038 44 V CB -0.507 30.955 31.823 -0.602 0.000 0.646 44 V HN 0.389 nan 8.190 nan 0.000 0.447 45 D N -0.703 119.730 120.400 0.055 0.000 2.351 45 D HA -0.086 4.554 4.640 -0.001 0.000 0.216 45 D C 1.836 178.234 176.300 0.162 0.000 0.968 45 D CA 0.835 54.977 54.000 0.238 0.000 0.899 45 D CB 0.011 41.010 40.800 0.332 0.000 0.907 45 D HN 0.391 nan 8.370 nan 0.000 0.514 46 V N 0.032 119.973 119.914 0.044 0.000 2.581 46 V HA -0.027 4.093 4.120 -0.001 0.000 0.240 46 V C 2.501 178.597 176.094 0.004 0.000 1.054 46 V CA 0.357 62.665 62.300 0.013 0.000 1.076 46 V CB -0.161 31.626 31.823 -0.061 0.000 0.748 46 V HN 0.136 nan 8.190 nan 0.000 0.474 47 L N -0.204 120.994 121.223 -0.041 0.000 2.013 47 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 47 L C 2.455 179.370 176.870 0.075 0.000 1.073 47 L CA 1.793 56.609 54.840 -0.041 0.000 0.753 47 L CB -0.610 41.349 42.059 -0.167 0.000 0.890 47 L HN 0.313 nan 8.230 nan 0.000 0.432 48 L N -0.277 120.985 121.223 0.064 0.000 1.994 48 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 48 L C -0.073 176.665 176.870 -0.219 0.000 1.071 48 L CA 1.323 56.147 54.840 -0.027 0.000 0.745 48 L CB -2.159 39.923 42.059 0.038 0.000 0.892 48 L HN 0.249 nan 8.230 nan 0.000 0.431 49 P HA -0.113 nan 4.420 nan 0.000 0.220 49 P C 1.434 178.692 177.300 -0.071 0.000 1.148 49 P CA 1.410 64.390 63.100 -0.200 0.000 0.803 49 P CB -0.097 31.616 31.700 0.021 0.000 0.782 50 T N 0.203 114.764 114.554 0.012 0.000 2.777 50 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 50 T C 2.109 176.873 174.700 0.107 0.000 1.040 50 T CA 1.561 63.718 62.100 0.094 0.000 1.141 50 T CB -0.726 68.213 68.868 0.119 0.000 0.868 50 T HN 0.076 nan 8.240 nan 0.000 0.444 51 A N 1.022 123.889 122.820 0.078 0.000 1.902 51 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 51 A C 2.558 180.130 177.584 -0.020 0.000 1.181 51 A CA 1.248 53.329 52.037 0.072 0.000 0.623 51 A CB -0.940 18.104 19.000 0.072 0.000 0.818 51 A HN 0.355 nan 8.150 nan 0.000 0.443 52 V N -1.081 118.775 119.914 -0.097 0.000 2.358 52 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 52 V C 2.631 178.664 176.094 -0.102 0.000 1.047 52 V CA 1.886 64.108 62.300 -0.130 0.000 1.035 52 V CB -1.094 30.592 31.823 -0.228 0.000 0.658 52 V HN 0.702 nan 8.190 nan 0.000 0.452 53 C N -0.213 119.038 119.300 -0.082 0.000 2.413 53 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 53 C C 2.836 177.750 174.990 -0.126 0.000 1.248 53 C CA 1.615 60.584 59.018 -0.082 0.000 1.742 53 C CB -0.865 26.851 27.740 -0.039 0.000 2.017 53 C HN 0.604 nan 8.230 nan 0.000 0.481 54 K N 0.523 120.852 120.400 -0.117 0.000 2.009 54 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 54 K C 2.257 178.771 176.600 -0.143 0.000 1.049 54 K CA 1.599 57.762 56.287 -0.206 0.000 0.929 54 K CB -0.210 32.274 32.500 -0.026 0.000 0.714 54 K HN 0.449 nan 8.250 nan 0.000 0.440 55 R N 0.029 120.478 120.500 -0.085 0.000 2.092 55 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 55 R C 2.315 178.566 176.300 -0.081 0.000 1.119 55 R CA 1.238 57.294 56.100 -0.072 0.000 0.970 55 R CB -0.220 30.045 30.300 -0.059 0.000 0.864 55 R HN 0.066 nan 8.270 nan 0.000 0.440 56 V N 0.912 120.770 119.914 -0.093 0.000 2.358 56 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 56 V C 2.400 178.441 176.094 -0.087 0.000 1.047 56 V CA 1.945 64.192 62.300 -0.089 0.000 1.035 56 V CB -0.630 31.131 31.823 -0.103 0.000 0.658 56 V HN 0.407 nan 8.190 nan 0.000 0.452 57 A N -0.456 122.296 122.820 -0.113 0.000 1.933 57 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 57 A C 2.154 179.674 177.584 -0.107 0.000 1.175 57 A CA 1.951 53.915 52.037 -0.122 0.000 0.628 57 A CB -0.478 18.410 19.000 -0.187 0.000 0.814 57 A HN 0.627 nan 8.150 nan 0.000 0.444 58 E N -0.635 119.501 120.200 -0.106 0.000 2.110 58 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 58 E C 2.352 178.918 176.600 -0.058 0.000 0.988 58 E CA 1.113 57.465 56.400 -0.079 0.000 0.804 58 E CB -0.126 29.533 29.700 -0.068 0.000 0.745 58 E HN 0.545 nan 8.360 nan 0.000 0.458 59 R N 0.401 120.868 120.500 -0.055 0.000 2.093 59 R HA -0.010 4.330 4.340 -0.001 0.000 0.224 59 R C 2.443 178.722 176.300 -0.035 0.000 1.101 59 R CA 1.206 57.282 56.100 -0.040 0.000 0.979 59 R CB -0.185 30.092 30.300 -0.038 0.000 0.877 59 R HN 0.327 nan 8.270 nan 0.000 0.441 60 I N -3.264 117.282 120.570 -0.040 0.000 3.956 60 I HA 0.383 4.553 4.170 -0.001 0.000 0.333 60 I C 0.476 176.571 176.117 -0.036 0.000 1.302 60 I CA 0.298 61.580 61.300 -0.030 0.000 1.122 60 I CB 0.690 38.679 38.000 -0.019 0.000 1.013 60 I HN 0.166 nan 8.210 nan 0.000 0.405 61 G N 2.035 110.806 108.800 -0.049 0.000 2.256 61 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.272 61 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.272 61 G C 0.159 175.021 174.900 -0.064 0.000 1.076 61 G CA 0.188 45.256 45.100 -0.054 0.000 0.882 61 G HN 0.944 nan 8.290 nan 0.000 0.497 62 A N -0.904 121.871 122.820 -0.074 0.000 2.263 62 A HA 0.966 5.285 4.320 -0.001 0.000 0.318 62 A C 0.168 177.698 177.584 -0.090 0.000 1.111 62 A CA -0.705 51.284 52.037 -0.080 0.000 0.901 62 A CB 1.112 20.069 19.000 -0.072 0.000 1.280 62 A HN 0.853 nan 8.150 nan 0.000 0.503 63 L N 0.014 121.195 121.223 -0.070 0.000 2.354 63 L HA 0.582 4.921 4.340 -0.001 0.000 0.269 63 L C -1.110 175.732 176.870 -0.048 0.000 1.005 63 L CA -0.975 53.834 54.840 -0.051 0.000 0.819 63 L CB 2.071 44.154 42.059 0.040 0.000 1.311 63 L HN 0.398 nan 8.230 nan 0.000 0.423 64 V N 2.998 122.858 119.914 -0.090 0.000 2.417 64 V HA 0.417 4.537 4.120 -0.001 0.000 0.291 64 V C 0.334 176.508 176.094 0.133 0.000 1.024 64 V CA -0.612 61.668 62.300 -0.033 0.000 0.861 64 V CB 1.626 33.321 31.823 -0.213 0.000 0.985 64 V HN 0.635 nan 8.190 nan 0.000 0.436 65 M N 4.849 124.529 119.600 0.134 0.000 2.227 65 M HA 0.416 4.895 4.480 -0.001 0.000 0.316 65 M C -2.378 174.015 176.300 0.155 0.000 1.144 65 M CA -2.235 53.149 55.300 0.140 0.000 1.121 65 M CB 0.314 32.981 32.600 0.112 0.000 1.440 65 M HN 0.274 nan 8.290 nan 0.000 0.473 66 P HA 0.088 nan 4.420 nan 0.000 0.265 66 P C -0.014 177.333 177.300 0.078 0.000 1.193 66 P CA 0.145 63.294 63.100 0.081 0.000 0.765 66 P CB 0.299 32.026 31.700 0.045 0.000 0.823 67 G N 3.038 111.878 108.800 0.067 0.000 2.539 67 G HA2 0.352 4.311 3.960 -0.001 0.000 0.258 67 G HA3 0.352 4.311 3.960 -0.001 0.000 0.258 67 G C -0.513 174.419 174.900 0.052 0.000 1.202 67 G CA -0.695 44.444 45.100 0.064 0.000 0.851 67 G HN 0.422 nan 8.290 nan 0.000 0.556 68 L N 1.796 123.060 121.223 0.068 0.000 2.315 68 L HA 0.124 4.463 4.340 -0.001 0.000 0.283 68 L C 1.288 178.179 176.870 0.036 0.000 1.089 68 L CA -0.553 54.334 54.840 0.078 0.000 0.833 68 L CB 1.297 43.419 42.059 0.105 0.000 1.170 68 L HN 0.556 nan 8.230 nan 0.000 0.442 69 Q N 2.587 122.383 119.800 -0.006 0.000 2.269 69 Q HA 0.033 4.372 4.340 -0.001 0.000 0.201 69 Q C -0.499 175.248 176.000 -0.421 0.000 0.946 69 Q CA 1.056 56.721 55.803 -0.229 0.000 0.877 69 Q CB 0.115 28.648 28.738 -0.342 0.000 0.963 69 Q HN 0.515 nan 8.270 nan 0.000 0.472 70 Y N -0.517 119.791 120.300 0.012 0.000 2.376 70 Y HA 0.623 5.173 4.550 -0.000 0.000 0.340 70 Y C 0.737 176.650 175.900 0.021 0.000 0.965 70 Y CA -0.775 57.324 58.100 -0.003 0.000 1.078 70 Y CB 1.943 40.400 38.460 -0.005 0.000 1.193 70 Y HN -0.098 nan 8.280 nan 0.000 0.452 71 G N 0.601 109.475 108.800 0.123 0.000 3.175 71 G HA2 0.296 4.256 3.960 -0.001 0.000 0.255 71 G HA3 0.296 4.256 3.960 -0.001 0.000 0.255 71 G C -1.831 173.190 174.900 0.202 0.000 1.352 71 G CA -0.726 44.481 45.100 0.178 0.000 1.037 71 G HN 0.483 nan 8.290 nan 0.000 0.556 72 Y N 0.737 121.165 120.300 0.213 0.000 2.426 72 Y HA 0.326 4.875 4.550 -0.001 0.000 0.344 72 Y C 1.145 177.176 175.900 0.219 0.000 1.256 72 Y CA -0.053 58.108 58.100 0.101 0.000 1.451 72 Y CB 0.542 39.026 38.460 0.039 0.000 1.342 72 Y HN 0.346 nan 8.280 nan 0.000 0.600 73 K N 2.497 122.274 120.400 -1.038 0.000 2.504 73 K HA -0.004 4.316 4.320 -0.001 0.000 0.278 73 K C 0.173 176.696 176.600 -0.128 0.000 1.025 73 K CA 0.329 56.268 56.287 -0.579 0.000 1.093 73 K CB 0.184 32.223 32.500 -0.768 0.000 0.873 73 K HN 0.581 nan 8.250 nan 0.000 0.483 74 S N 3.086 118.814 115.700 0.048 0.000 2.537 74 S HA -0.027 4.443 4.470 -0.001 0.000 0.286 74 S C -0.299 174.353 174.600 0.086 0.000 1.299 74 S CA -0.505 57.763 58.200 0.112 0.000 1.067 74 S CB 0.379 63.612 63.200 0.055 0.000 0.864 74 S HN 0.298 nan 8.310 nan 0.000 0.494 75 Q N 2.958 122.800 119.800 0.069 0.000 2.245 75 Q HA 0.218 4.557 4.340 -0.001 0.000 0.256 75 Q C 0.963 176.934 176.000 -0.048 0.000 0.942 75 Q CA -0.414 55.434 55.803 0.075 0.000 0.896 75 Q CB 1.441 30.252 28.738 0.122 0.000 1.272 75 Q HN 0.935 nan 8.270 nan 0.000 0.442 76 Q N 2.641 122.398 119.800 -0.071 0.000 2.062 76 Q HA -0.209 4.130 4.340 -0.001 0.000 0.209 76 Q C 0.729 176.514 176.000 -0.358 0.000 0.996 76 Q CA 1.982 57.698 55.803 -0.145 0.000 0.859 76 Q CB 0.220 28.832 28.738 -0.209 0.000 0.920 76 Q HN 0.453 nan 8.270 nan 0.000 0.415 77 K N -0.440 119.605 120.400 -0.592 0.000 2.515 77 K HA -0.048 4.271 4.320 -0.001 0.000 0.196 77 K C 1.571 177.926 176.600 -0.408 0.000 1.038 77 K CA 1.109 56.920 56.287 -0.793 0.000 0.967 77 K CB 0.244 32.310 32.500 -0.724 0.000 0.780 77 K HN 0.322 nan 8.250 nan 0.000 0.483 78 S N -2.521 112.971 115.700 -0.348 0.000 2.651 78 S HA 0.132 4.602 4.470 -0.001 0.000 0.259 78 S C 1.262 175.625 174.600 -0.395 0.000 1.073 78 S CA -0.066 57.865 58.200 -0.448 0.000 1.090 78 S CB 1.204 63.999 63.200 -0.675 0.000 1.042 78 S HN 0.198 nan 8.310 nan 0.000 0.581 79 G N -0.255 108.314 108.800 -0.386 0.000 4.213 79 G HA2 0.522 4.482 3.960 -0.001 0.000 0.274 79 G HA3 0.522 4.482 3.960 -0.001 0.000 0.274 79 G C 0.901 175.436 174.900 -0.609 0.000 1.033 79 G CA -0.017 44.631 45.100 -0.754 0.000 0.822 79 G HN 1.277 nan 8.290 nan 0.000 0.432 80 G N -0.547 108.114 108.800 -0.231 0.000 2.358 80 G HA2 0.331 4.291 3.960 -0.001 0.000 0.224 80 G HA3 0.331 4.291 3.960 -0.001 0.000 0.224 80 G C 0.993 176.035 174.900 0.237 0.000 1.073 80 G CA 0.909 45.991 45.100 -0.029 0.000 0.635 80 G HN 2.342 nan 8.290 nan 0.000 0.509 81 G N -0.924 107.965 108.800 0.148 0.000 2.402 81 G HA2 0.246 4.205 3.960 -0.001 0.000 0.666 81 G HA3 0.246 4.205 3.960 -0.001 0.000 0.666 81 G C -0.168 174.912 174.900 0.300 0.000 1.402 81 G CA 0.569 45.872 45.100 0.339 0.000 0.920 81 G HN 0.834 nan 8.290 nan 0.000 0.651 82 N N 0.184 119.049 118.700 0.275 0.000 2.434 82 N HA -0.070 4.669 4.740 -0.001 0.000 0.196 82 N C 1.579 177.202 175.510 0.189 0.000 1.183 82 N CA 0.700 53.853 53.050 0.172 0.000 0.849 82 N CB -0.068 38.475 38.487 0.093 0.000 0.992 82 N HN 0.744 nan 8.380 nan 0.000 0.460 83 H N -1.653 117.499 119.070 0.137 0.000 2.551 83 H HA 0.067 4.623 4.556 -0.001 0.000 0.266 83 H C 0.061 175.393 175.328 0.006 0.000 0.964 83 H CA -0.309 55.760 56.048 0.034 0.000 1.180 83 H CB -0.596 29.136 29.762 -0.050 0.000 1.408 83 H HN -0.030 nan 8.280 nan 0.000 0.563 84 F N 2.841 122.543 119.950 -0.413 0.000 2.450 84 F HA 0.301 4.827 4.527 -0.001 0.000 0.339 84 F C -1.590 174.159 175.800 -0.084 0.000 1.146 84 F CA -1.974 55.871 58.000 -0.258 0.000 1.267 84 F CB 0.310 39.168 39.000 -0.236 0.000 1.178 84 F HN 0.034 nan 8.300 nan 0.000 0.585 85 P HA 0.298 nan 4.420 nan 0.000 0.274 85 P C 0.593 177.964 177.300 0.117 0.000 1.246 85 P CA 0.607 63.766 63.100 0.099 0.000 0.795 85 P CB 0.927 32.673 31.700 0.078 0.000 1.006 86 G N 0.295 109.145 108.800 0.084 0.000 2.900 86 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.223 86 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.223 86 G C 0.309 175.256 174.900 0.080 0.000 1.293 86 G CA 0.373 45.520 45.100 0.078 0.000 0.792 86 G HN 0.660 nan 8.290 nan 0.000 0.527 87 T N 2.780 117.385 114.554 0.085 0.000 2.831 87 T HA 0.443 4.792 4.350 -0.001 0.000 0.291 87 T C 0.109 174.853 174.700 0.073 0.000 0.981 87 T CA 1.373 63.515 62.100 0.070 0.000 1.174 87 T CB 0.681 69.588 68.868 0.064 0.000 0.929 87 T HN 0.498 nan 8.240 nan 0.000 0.532 88 T N 4.145 118.756 114.554 0.095 0.000 2.934 88 T HA 0.414 4.764 4.350 -0.001 0.000 0.328 88 T C -0.144 174.640 174.700 0.140 0.000 1.068 88 T CA -0.688 61.488 62.100 0.127 0.000 1.018 88 T CB 0.799 69.807 68.868 0.234 0.000 1.009 88 T HN 0.472 nan 8.240 nan 0.000 0.471 89 S N 2.999 118.724 115.700 0.042 0.000 2.593 89 S HA 0.686 5.155 4.470 -0.001 0.000 0.297 89 S C -0.016 174.561 174.600 -0.038 0.000 1.112 89 S CA -0.931 57.267 58.200 -0.002 0.000 1.043 89 S CB 1.083 64.228 63.200 -0.093 0.000 1.054 89 S HN 0.481 nan 8.310 nan 0.000 0.516 90 L N 1.408 122.617 121.223 -0.024 0.000 2.375 90 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 90 L C -0.092 176.747 176.870 -0.052 0.000 1.058 90 L CA -1.055 53.767 54.840 -0.030 0.000 0.803 90 L CB 0.622 42.694 42.059 0.022 0.000 1.212 90 L HN 0.476 nan 8.230 nan 0.000 0.451 91 D N 0.541 120.921 120.400 -0.034 0.000 2.344 91 D HA 0.131 4.771 4.640 -0.001 0.000 0.244 91 D C 0.969 177.249 176.300 -0.034 0.000 1.134 91 D CA 0.228 54.222 54.000 -0.009 0.000 0.930 91 D CB 1.636 42.431 40.800 -0.009 0.000 1.175 91 D HN 0.681 nan 8.370 nan 0.000 0.437 92 G N 0.810 109.532 108.800 -0.131 0.000 2.440 92 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 92 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 92 G C 1.409 176.236 174.900 -0.121 0.000 1.154 92 G CA 1.184 45.922 45.100 -0.603 0.000 0.767 92 G HN 0.535 nan 8.290 nan 0.000 0.552 93 A N 0.312 123.127 122.820 -0.009 0.000 1.940 93 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 93 A C 2.547 180.147 177.584 0.025 0.000 1.176 93 A CA 2.509 54.567 52.037 0.036 0.000 0.631 93 A CB -0.901 18.117 19.000 0.030 0.000 0.814 93 A HN 0.327 nan 8.150 nan 0.000 0.446 94 T N -0.017 114.540 114.554 0.006 0.000 2.737 94 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 94 T C 1.837 176.556 174.700 0.031 0.000 1.038 94 T CA 1.459 63.565 62.100 0.011 0.000 1.144 94 T CB -0.367 68.499 68.868 -0.004 0.000 0.866 94 T HN 0.314 nan 8.240 nan 0.000 0.434 95 L N 1.178 122.423 121.223 0.036 0.000 2.056 95 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 95 L C 2.492 179.422 176.870 0.099 0.000 1.078 95 L CA 1.854 56.742 54.840 0.080 0.000 0.749 95 L CB -1.345 40.774 42.059 0.099 0.000 0.901 95 L HN 0.163 nan 8.230 nan 0.000 0.433 96 T N -0.407 114.215 114.554 0.113 0.000 2.684 96 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 96 T C 1.673 176.411 174.700 0.063 0.000 1.036 96 T CA 1.426 63.596 62.100 0.115 0.000 1.148 96 T CB -0.930 68.020 68.868 0.138 0.000 0.863 96 T HN 0.603 nan 8.240 nan 0.000 0.436 97 G N 0.728 109.557 108.800 0.048 0.000 2.432 97 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.219 97 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.219 97 G C 1.704 176.618 174.900 0.023 0.000 1.135 97 G CA 1.411 46.528 45.100 0.028 0.000 0.767 97 G HN 0.453 nan 8.290 nan 0.000 0.550 98 T N 0.759 115.335 114.554 0.036 0.000 2.737 98 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 98 T C 2.558 177.278 174.700 0.034 0.000 1.038 98 T CA 1.173 63.295 62.100 0.037 0.000 1.144 98 T CB -0.247 68.654 68.868 0.056 0.000 0.866 98 T HN 0.062 nan 8.240 nan 0.000 0.434 99 V N 1.510 121.450 119.914 0.045 0.000 2.343 99 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 99 V C 2.663 178.756 176.094 -0.000 0.000 1.051 99 V CA 1.810 64.132 62.300 0.037 0.000 1.036 99 V CB -0.681 31.174 31.823 0.053 0.000 0.654 99 V HN 0.491 nan 8.190 nan 0.000 0.451 100 Q N -0.311 119.484 119.800 -0.008 0.000 2.061 100 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 100 Q C 1.977 177.943 176.000 -0.056 0.000 0.984 100 Q CA 2.190 57.968 55.803 -0.041 0.000 0.846 100 Q CB -0.120 28.602 28.738 -0.026 0.000 0.902 100 Q HN 0.641 nan 8.270 nan 0.000 0.421 101 D N 0.214 120.595 120.400 -0.031 0.000 2.117 101 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 101 D C 1.894 178.166 176.300 -0.047 0.000 0.987 101 D CA 1.028 55.007 54.000 -0.035 0.000 0.829 101 D CB -0.185 40.607 40.800 -0.014 0.000 0.961 101 D HN 0.355 nan 8.370 nan 0.000 0.460 102 I N 0.633 121.185 120.570 -0.030 0.000 2.226 102 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 102 I C 2.380 178.462 176.117 -0.058 0.000 1.100 102 I CA 0.701 61.986 61.300 -0.024 0.000 1.374 102 I CB -0.110 37.900 38.000 0.017 0.000 1.057 102 I HN -0.043 nan 8.210 nan 0.000 0.413 103 I N 0.359 120.874 120.570 -0.092 0.000 2.179 103 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 103 I C 2.812 178.760 176.117 -0.282 0.000 1.088 103 I CA 1.274 62.446 61.300 -0.214 0.000 1.357 103 I CB -0.452 37.356 38.000 -0.320 0.000 1.051 103 I HN 0.222 nan 8.210 nan 0.000 0.409 104 R N 1.026 121.400 120.500 -0.210 0.000 2.096 104 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 104 R C 2.172 178.382 176.300 -0.151 0.000 1.139 104 R CA 1.693 57.690 56.100 -0.173 0.000 0.952 104 R CB -0.126 30.108 30.300 -0.111 0.000 0.854 104 R HN 0.322 nan 8.270 nan 0.000 0.436 105 E N 0.687 120.792 120.200 -0.159 0.000 2.072 105 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 105 E C 2.175 178.465 176.600 -0.518 0.000 0.985 105 E CA 1.073 57.322 56.400 -0.252 0.000 0.801 105 E CB -0.174 29.412 29.700 -0.189 0.000 0.750 105 E HN 0.434 nan 8.360 nan 0.000 0.452 106 L N 0.512 121.544 121.223 -0.318 0.000 2.046 106 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 106 L C 2.593 179.502 176.870 0.064 0.000 1.077 106 L CA 1.114 55.861 54.840 -0.154 0.000 0.747 106 L CB -0.577 41.589 42.059 0.179 0.000 0.896 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 A N 0.188 123.082 122.820 0.122 0.000 1.933 107 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 107 A C 2.434 180.082 177.584 0.107 0.000 1.175 107 A CA 1.832 53.997 52.037 0.213 0.000 0.628 107 A CB -0.609 18.421 19.000 0.049 0.000 0.814 107 A HN 0.379 nan 8.150 nan 0.000 0.444 108 R N -0.842 119.663 120.500 0.009 0.000 2.096 108 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 108 R C 1.883 178.289 176.300 0.177 0.000 1.127 108 R CA 1.878 58.012 56.100 0.057 0.000 0.968 108 R CB -0.513 29.801 30.300 0.023 0.000 0.861 108 R HN 0.800 nan 8.270 nan 0.000 0.440 109 H N -1.926 117.228 119.070 0.140 0.000 2.457 109 H HA 0.017 4.573 4.556 -0.001 0.000 0.294 109 H C 1.171 176.569 175.328 0.118 0.000 1.064 109 H CA 0.417 56.569 56.048 0.174 0.000 1.330 109 H CB 0.319 30.264 29.762 0.305 0.000 1.395 109 H HN 0.622 nan 8.280 nan 0.000 0.541 110 G N -0.109 108.821 108.800 0.216 0.000 2.192 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.193 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.193 110 G C 0.335 175.272 174.900 0.062 0.000 0.999 110 G CA -0.117 45.052 45.100 0.116 0.000 0.659 110 G HN 0.606 nan 8.290 nan 0.000 0.503 111 A N 0.044 122.921 122.820 0.096 0.000 2.407 111 A HA 0.743 5.063 4.320 -0.001 0.000 0.248 111 A C 1.215 178.675 177.584 -0.207 0.000 1.082 111 A CA 0.419 52.435 52.037 -0.036 0.000 0.785 111 A CB 0.347 19.379 19.000 0.054 0.000 1.020 111 A HN 0.298 nan 8.150 nan 0.000 0.489 112 R N 0.371 120.575 120.500 -0.494 0.000 2.538 112 R HA 0.146 4.485 4.340 -0.001 0.000 0.372 112 R C -0.599 175.101 176.300 -1.000 0.000 0.950 112 R CA 0.164 55.766 56.100 -0.830 0.000 1.168 112 R CB 0.515 30.612 30.300 -0.339 0.000 1.542 112 R HN 0.779 nan 8.270 nan 0.000 0.536 113 R N 0.846 120.810 120.500 -0.892 0.000 2.483 113 R HA 0.450 4.790 4.340 -0.001 0.000 0.303 113 R C -1.340 174.533 176.300 -0.712 0.000 0.987 113 R CA -0.728 54.769 56.100 -1.006 0.000 0.881 113 R CB 2.060 31.533 30.300 -1.379 0.000 1.177 113 R HN -0.165 nan 8.270 nan 0.000 0.451 114 L N 2.835 123.849 121.223 -0.349 0.000 2.408 114 L HA 0.553 4.893 4.340 -0.001 0.000 0.268 114 L C -1.420 175.549 176.870 0.165 0.000 0.986 114 L CA -0.739 54.091 54.840 -0.017 0.000 0.820 114 L CB 2.414 44.605 42.059 0.220 0.000 1.303 114 L HN 0.333 nan 8.230 nan 0.000 0.411 115 V N 6.136 126.131 119.914 0.135 0.000 2.409 115 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 115 V C -0.222 175.936 176.094 0.108 0.000 1.020 115 V CA -0.493 61.905 62.300 0.163 0.000 0.848 115 V CB 1.502 33.411 31.823 0.142 0.000 0.990 115 V HN 0.590 nan 8.190 nan 0.000 0.430 116 L N 5.711 126.996 121.223 0.103 0.000 2.262 116 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 116 L C -0.093 176.812 176.870 0.058 0.000 1.035 116 L CA -0.098 54.791 54.840 0.082 0.000 0.820 116 L CB 1.291 43.400 42.059 0.084 0.000 1.204 116 L HN 0.623 nan 8.230 nan 0.000 0.424 117 M N 5.446 125.078 119.600 0.054 0.000 2.080 117 M HA 0.226 4.705 4.480 -0.001 0.000 0.350 117 M C -0.265 176.079 176.300 0.073 0.000 1.143 117 M CA -0.175 55.150 55.300 0.042 0.000 1.064 117 M CB 0.529 33.144 32.600 0.025 0.000 1.429 117 M HN 0.584 nan 8.290 nan 0.000 0.418 118 N N 2.501 121.225 118.700 0.041 0.000 2.530 118 N HA 0.246 4.986 4.740 -0.001 0.000 0.273 118 N C 0.438 176.039 175.510 0.152 0.000 1.173 118 N CA 0.217 53.314 53.050 0.079 0.000 0.967 118 N CB 1.136 39.625 38.487 0.004 0.000 1.109 118 N HN 0.904 nan 8.380 nan 0.000 0.453 119 G N 1.077 110.082 108.800 0.341 0.000 3.274 119 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.250 119 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.250 119 G C -0.386 174.975 174.900 0.768 0.000 1.024 119 G CA -0.013 45.461 45.100 0.625 0.000 0.840 119 G HN 0.732 nan 8.290 nan 0.000 0.522 120 H N -0.634 118.737 119.070 0.503 0.000 2.762 120 H HA 0.369 4.925 4.556 -0.001 0.000 0.310 120 H C 0.746 176.391 175.328 0.529 0.000 1.004 120 H CA -1.240 55.099 56.048 0.485 0.000 1.267 120 H CB 0.597 30.564 29.762 0.341 0.000 1.437 120 H HN 0.037 nan 8.280 nan 0.000 0.498 121 Y N 3.640 124.082 120.300 0.236 0.000 2.062 121 Y HA -0.380 4.170 4.550 -0.001 0.000 0.273 121 Y C 1.551 177.466 175.900 0.025 0.000 1.206 121 Y CA 2.582 60.798 58.100 0.193 0.000 1.125 121 Y CB 0.281 38.741 38.460 0.001 0.000 0.951 121 Y HN 0.717 nan 8.280 nan 0.000 0.501 122 E N -0.113 120.073 120.200 -0.024 0.000 2.338 122 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 122 E C 1.651 178.437 176.600 0.310 0.000 1.007 122 E CA 0.913 57.409 56.400 0.159 0.000 0.849 122 E CB -0.217 29.602 29.700 0.199 0.000 0.774 122 E HN 0.496 nan 8.360 nan 0.000 0.506 123 N N -0.099 118.771 118.700 0.284 0.000 2.244 123 N HA -0.073 4.667 4.740 -0.001 0.000 0.183 123 N C 1.462 177.112 175.510 0.233 0.000 1.016 123 N CA 0.813 54.087 53.050 0.374 0.000 0.866 123 N CB -0.251 38.444 38.487 0.347 0.000 0.980 123 N HN 0.007 nan 8.380 nan 0.000 0.430 124 S N 1.266 117.015 115.700 0.082 0.000 2.426 124 S HA -0.221 4.249 4.470 -0.001 0.000 0.259 124 S C 1.841 176.385 174.600 -0.093 0.000 1.096 124 S CA 1.501 59.681 58.200 -0.032 0.000 1.219 124 S CB -0.247 62.878 63.200 -0.124 0.000 1.124 124 S HN 0.306 nan 8.310 nan 0.000 0.436 125 M N -0.219 119.246 119.600 -0.225 0.000 2.296 125 M HA 0.070 4.550 4.480 -0.001 0.000 0.265 125 M C 1.771 177.783 176.300 -0.479 0.000 1.064 125 M CA 1.181 56.240 55.300 -0.401 0.000 1.109 125 M CB -1.463 30.789 32.600 -0.579 0.000 1.396 125 M HN 0.302 nan 8.290 nan 0.000 0.430 126 F N -0.139 119.756 119.950 -0.092 0.000 2.367 126 F HA 0.012 4.539 4.527 -0.001 0.000 0.298 126 F C 2.254 178.041 175.800 -0.022 0.000 1.094 126 F CA 0.526 58.482 58.000 -0.074 0.000 1.409 126 F CB -0.612 38.335 39.000 -0.089 0.000 1.064 126 F HN 0.016 nan 8.300 nan 0.000 0.528 127 I N -0.743 119.900 120.570 0.121 0.000 2.252 127 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 127 I C 2.291 178.422 176.117 0.024 0.000 1.102 127 I CA 0.765 62.115 61.300 0.083 0.000 1.385 127 I CB -0.510 37.535 38.000 0.074 0.000 1.064 127 I HN -0.083 nan 8.210 nan 0.000 0.414 128 V N 0.971 120.870 119.914 -0.026 0.000 2.332 128 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 128 V C 2.545 178.610 176.094 -0.047 0.000 1.055 128 V CA 2.300 64.571 62.300 -0.049 0.000 1.038 128 V CB -0.590 31.179 31.823 -0.091 0.000 0.651 128 V HN 0.443 nan 8.190 nan 0.000 0.450 129 E N 0.716 120.881 120.200 -0.059 0.000 2.106 129 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 129 E C 2.194 178.788 176.600 -0.011 0.000 0.984 129 E CA 1.522 57.898 56.400 -0.041 0.000 0.806 129 E CB -0.771 28.906 29.700 -0.038 0.000 0.750 129 E HN 0.467 nan 8.360 nan 0.000 0.458 130 G N 0.774 109.583 108.800 0.016 0.000 2.440 130 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 130 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 130 G C 1.693 176.581 174.900 -0.021 0.000 1.154 130 G CA 1.043 46.151 45.100 0.013 0.000 0.767 130 G HN 0.331 nan 8.290 nan 0.000 0.552 131 I N 0.651 121.211 120.570 -0.017 0.000 2.179 131 I HA -0.149 4.021 4.170 -0.001 0.000 0.242 131 I C 2.445 178.529 176.117 -0.054 0.000 1.088 131 I CA 1.617 62.898 61.300 -0.031 0.000 1.357 131 I CB -0.243 37.757 38.000 -0.000 0.000 1.051 131 I HN 0.153 nan 8.210 nan 0.000 0.409 132 D N 0.917 121.289 120.400 -0.046 0.000 2.123 132 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 132 D C 2.256 178.508 176.300 -0.081 0.000 0.992 132 D CA 1.325 55.290 54.000 -0.057 0.000 0.833 132 D CB -0.020 40.751 40.800 -0.049 0.000 0.954 132 D HN 0.215 nan 8.370 nan 0.000 0.455 133 L N -0.087 121.094 121.223 -0.070 0.000 2.083 133 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 133 L C 2.584 179.381 176.870 -0.122 0.000 1.083 133 L CA 1.044 55.835 54.840 -0.081 0.000 0.752 133 L CB -0.567 41.466 42.059 -0.043 0.000 0.899 133 L HN 0.088 nan 8.230 nan 0.000 0.433 134 A N 0.288 123.033 122.820 -0.126 0.000 1.898 134 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 134 A C 2.248 179.700 177.584 -0.219 0.000 1.181 134 A CA 1.245 53.177 52.037 -0.176 0.000 0.620 134 A CB -0.636 18.243 19.000 -0.202 0.000 0.819 134 A HN 0.342 nan 8.150 nan 0.000 0.442 135 L N -0.954 120.156 121.223 -0.188 0.000 2.131 135 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 135 L C 2.775 179.521 176.870 -0.207 0.000 1.092 135 L CA 1.575 56.314 54.840 -0.168 0.000 0.759 135 L CB -0.487 41.517 42.059 -0.092 0.000 0.903 135 L HN 0.499 nan 8.230 nan 0.000 0.435 136 R N 0.689 121.039 120.500 -0.250 0.000 2.073 136 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 136 R C 2.053 177.905 176.300 -0.746 0.000 1.134 136 R CA 1.713 57.567 56.100 -0.410 0.000 0.952 136 R CB -0.099 30.001 30.300 -0.334 0.000 0.850 136 R HN 0.410 nan 8.270 nan 0.000 0.433 137 E N 0.475 120.356 120.200 -0.533 0.000 2.106 137 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 137 E C 2.157 178.610 176.600 -0.245 0.000 0.984 137 E CA 1.217 57.362 56.400 -0.425 0.000 0.806 137 E CB -0.075 29.536 29.700 -0.148 0.000 0.750 137 E HN 0.385 nan 8.360 nan 0.000 0.458 138 L N 0.559 121.658 121.223 -0.207 0.000 2.046 138 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 138 L C 2.768 179.597 176.870 -0.068 0.000 1.077 138 L CA 1.113 55.886 54.840 -0.110 0.000 0.747 138 L CB -0.380 41.609 42.059 -0.117 0.000 0.896 138 L HN 0.082 nan 8.230 nan 0.000 0.432 139 R N -0.754 119.668 120.500 -0.129 0.000 2.096 139 R HA -0.214 4.126 4.340 -0.001 0.000 0.235 139 R C 2.404 178.738 176.300 0.056 0.000 1.127 139 R CA 1.542 57.608 56.100 -0.056 0.000 0.968 139 R CB -0.211 30.030 30.300 -0.098 0.000 0.861 139 R HN 0.219 nan 8.270 nan 0.000 0.440 140 Y N -0.178 120.120 120.300 -0.004 0.000 2.207 140 Y HA -0.090 4.459 4.550 -0.001 0.000 0.287 140 Y C 2.095 177.995 175.900 0.000 0.000 1.156 140 Y CA 0.836 58.934 58.100 -0.003 0.000 1.182 140 Y CB -0.633 37.822 38.460 -0.008 0.000 0.979 140 Y HN 0.175 nan 8.280 nan 0.000 0.521 141 A N -0.723 122.191 122.820 0.157 0.000 2.302 141 A HA 0.455 4.774 4.320 -0.001 0.000 0.219 141 A C 1.973 179.597 177.584 0.068 0.000 1.243 141 A CA 0.660 52.752 52.037 0.092 0.000 0.856 141 A CB -1.124 17.916 19.000 0.067 0.000 0.893 141 A HN 0.589 nan 8.150 nan 0.000 0.491 142 G N -0.637 108.206 108.800 0.071 0.000 2.155 142 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 142 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 142 G C 0.066 174.994 174.900 0.047 0.000 0.983 142 G CA 0.436 45.568 45.100 0.054 0.000 0.676 142 G HN 0.523 nan 8.290 nan 0.000 0.528 143 I N 0.197 120.794 120.570 0.045 0.000 2.315 143 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 143 I C 1.043 177.192 176.117 0.053 0.000 1.006 143 I CA -0.125 61.207 61.300 0.054 0.000 1.265 143 I CB 1.561 39.599 38.000 0.063 0.000 1.387 143 I HN 0.124 nan 8.210 nan 0.000 0.475 144 Q N 3.069 122.907 119.800 0.063 0.000 2.103 144 Q HA 0.022 4.362 4.340 -0.001 0.000 0.219 144 Q C 0.034 176.083 176.000 0.082 0.000 0.784 144 Q CA -0.063 55.778 55.803 0.063 0.000 1.014 144 Q CB 0.721 29.485 28.738 0.043 0.000 1.183 144 Q HN 0.746 nan 8.270 nan 0.000 0.469 145 D N -0.534 119.924 120.400 0.096 0.000 2.368 145 D HA -0.017 4.623 4.640 -0.001 0.000 0.218 145 D C -0.133 176.228 176.300 0.102 0.000 1.112 145 D CA -0.352 53.697 54.000 0.082 0.000 0.834 145 D CB -0.188 40.641 40.800 0.048 0.000 0.953 145 D HN -0.016 nan 8.370 nan 0.000 0.505 146 F N 2.037 122.001 119.950 0.023 0.000 2.438 146 F HA 0.341 4.867 4.527 -0.001 0.000 0.356 146 F C 0.290 176.124 175.800 0.057 0.000 1.099 146 F CA -0.672 57.343 58.000 0.025 0.000 1.185 146 F CB 0.868 39.871 39.000 0.006 0.000 1.115 146 F HN -0.288 nan 8.300 nan 0.000 0.526 147 K N 5.406 125.860 120.400 0.091 0.000 2.324 147 K HA 0.706 5.026 4.320 -0.001 0.000 0.253 147 K C -1.977 174.826 176.600 0.339 0.000 0.932 147 K CA -0.709 55.728 56.287 0.250 0.000 0.799 147 K CB 1.691 34.364 32.500 0.289 0.000 1.154 147 K HN 0.491 nan 8.250 nan 0.000 0.425 148 V N 3.844 123.958 119.914 0.333 0.000 2.604 148 V HA 0.413 4.533 4.120 -0.001 0.000 0.305 148 V C -0.786 175.433 176.094 0.209 0.000 1.043 148 V CA -0.953 61.538 62.300 0.318 0.000 0.888 148 V CB 1.863 33.846 31.823 0.267 0.000 0.995 148 V HN 0.536 nan 8.190 nan 0.000 0.429 149 V N 4.978 125.025 119.914 0.221 0.000 2.448 149 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 149 V C -0.380 175.774 176.094 0.100 0.000 1.025 149 V CA -0.561 61.799 62.300 0.100 0.000 0.859 149 V CB 1.933 33.791 31.823 0.058 0.000 0.988 149 V HN 0.634 nan 8.190 nan 0.000 0.431 150 V N 7.869 127.816 119.914 0.056 0.000 2.604 150 V HA 0.881 5.000 4.120 -0.001 0.000 0.305 150 V C -1.159 174.944 176.094 0.014 0.000 1.043 150 V CA -0.413 61.910 62.300 0.038 0.000 0.888 150 V CB 1.759 33.596 31.823 0.023 0.000 0.995 150 V HN 0.859 nan 8.190 nan 0.000 0.429 151 L N 3.551 124.773 121.223 -0.001 0.000 2.582 151 L HA 0.781 5.121 4.340 -0.001 0.000 0.257 151 L C -0.708 176.073 176.870 -0.150 0.000 0.974 151 L CA -0.434 54.391 54.840 -0.025 0.000 0.851 151 L CB 1.878 44.026 42.059 0.148 0.000 1.424 151 L HN 0.376 nan 8.230 nan 0.000 0.412 152 S N 0.495 115.974 115.700 -0.368 0.000 2.438 152 S HA 0.327 4.797 4.470 -0.001 0.000 0.316 152 S C 0.477 174.566 174.600 -0.852 0.000 1.084 152 S CA -0.346 57.337 58.200 -0.861 0.000 1.107 152 S CB 0.516 62.873 63.200 -1.406 0.000 0.981 152 S HN 0.826 nan 8.310 nan 0.000 0.466 153 Y N 2.191 122.149 120.300 -0.570 0.000 2.241 153 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 153 Y C 1.673 177.501 175.900 -0.121 0.000 1.166 153 Y CA 1.641 59.606 58.100 -0.224 0.000 1.203 153 Y CB -0.873 37.545 38.460 -0.070 0.000 0.977 153 Y HN 0.833 nan 8.280 nan 0.000 0.529 154 W N 1.098 121.924 121.300 -0.790 0.000 2.421 154 W HA 0.004 4.663 4.660 -0.001 0.000 0.270 154 W C 1.018 177.026 176.519 -0.851 0.000 1.233 154 W CA 0.716 57.446 57.345 -1.025 0.000 1.226 154 W CB -0.893 27.323 29.460 -2.073 0.000 1.121 154 W HN -0.033 nan 8.180 nan 0.000 0.579 155 D N 0.632 120.647 120.400 -0.641 0.000 2.350 155 D HA -0.135 4.504 4.640 -0.001 0.000 0.216 155 D C 1.237 177.439 176.300 -0.164 0.000 0.968 155 D CA 0.978 54.786 54.000 -0.320 0.000 0.894 155 D CB -0.565 40.026 40.800 -0.349 0.000 0.909 155 D HN 0.240 nan 8.370 nan 0.000 0.520 156 F N 0.201 120.096 119.950 -0.092 0.000 2.780 156 F HA 0.015 4.541 4.527 -0.001 0.000 0.299 156 F C 1.121 176.983 175.800 0.103 0.000 1.146 156 F CA 0.123 58.135 58.000 0.020 0.000 1.428 156 F CB 0.295 39.314 39.000 0.032 0.000 1.115 156 F HN -0.289 nan 8.300 nan 0.000 0.583 157 V N 1.694 121.781 119.914 0.288 0.000 2.222 157 V HA 0.069 4.188 4.120 -0.001 0.000 0.253 157 V C 0.782 177.036 176.094 0.266 0.000 1.210 157 V CA 0.143 62.646 62.300 0.337 0.000 1.079 157 V CB -0.008 32.136 31.823 0.536 0.000 1.265 157 V HN 0.270 nan 8.190 nan 0.000 0.494 158 K N 0.856 121.349 120.400 0.155 0.000 2.367 158 K HA 0.118 4.437 4.320 -0.001 0.000 0.198 158 K C 0.618 177.254 176.600 0.059 0.000 1.132 158 K CA -0.303 56.039 56.287 0.092 0.000 0.941 158 K CB 0.321 32.845 32.500 0.039 0.000 1.052 158 K HN 0.539 nan 8.250 nan 0.000 0.507 159 D N 2.922 123.364 120.400 0.069 0.000 2.570 159 D HA -0.043 4.596 4.640 -0.001 0.000 0.243 159 D C -1.857 174.467 176.300 0.039 0.000 1.171 159 D CA -1.224 52.808 54.000 0.053 0.000 0.879 159 D CB 1.125 41.963 40.800 0.063 0.000 1.143 159 D HN -0.105 nan 8.370 nan 0.000 0.511 160 P HA -0.164 nan 4.420 nan 0.000 0.217 160 P C 0.877 178.194 177.300 0.028 0.000 1.148 160 P CA 1.807 64.919 63.100 0.021 0.000 0.828 160 P CB 0.145 31.859 31.700 0.022 0.000 0.783 161 A N -0.848 121.992 122.820 0.032 0.000 1.898 161 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 161 A C 2.299 179.906 177.584 0.038 0.000 1.181 161 A CA 1.650 53.706 52.037 0.033 0.000 0.620 161 A CB -1.572 17.447 19.000 0.030 0.000 0.819 161 A HN 0.031 nan 8.150 nan 0.000 0.442 162 V N 0.606 120.550 119.914 0.050 0.000 2.307 162 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 162 V C 2.432 178.565 176.094 0.065 0.000 1.045 162 V CA 1.574 63.913 62.300 0.065 0.000 1.024 162 V CB -0.648 31.234 31.823 0.099 0.000 0.651 162 V HN 0.494 nan 8.190 nan 0.000 0.449 163 I N 0.134 120.735 120.570 0.052 0.000 2.208 163 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 163 I C 2.552 178.735 176.117 0.111 0.000 1.097 163 I CA 1.870 63.196 61.300 0.044 0.000 1.363 163 I CB -1.200 36.742 38.000 -0.097 0.000 1.051 163 I HN 0.484 nan 8.210 nan 0.000 0.413 164 Q N 0.220 120.062 119.800 0.070 0.000 2.124 164 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 164 Q C 2.187 178.213 176.000 0.044 0.000 0.977 164 Q CA 1.286 57.131 55.803 0.071 0.000 0.850 164 Q CB 0.145 28.912 28.738 0.048 0.000 0.901 164 Q HN 0.471 nan 8.270 nan 0.000 0.429 165 Q N 0.097 119.909 119.800 0.020 0.000 2.124 165 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 165 Q C 2.176 178.137 176.000 -0.064 0.000 0.977 165 Q CA 1.064 56.861 55.803 -0.009 0.000 0.850 165 Q CB -0.072 28.664 28.738 -0.003 0.000 0.901 165 Q HN 0.465 nan 8.270 nan 0.000 0.429 166 L N -1.372 119.781 121.223 -0.117 0.000 2.095 166 L HA -0.080 4.260 4.340 -0.001 0.000 0.204 166 L C 0.337 176.844 176.870 -0.606 0.000 1.080 166 L CA 0.786 55.397 54.840 -0.382 0.000 0.759 166 L CB -0.027 41.746 42.059 -0.476 0.000 0.914 166 L HN 0.132 nan 8.230 nan 0.000 0.439 167 Y N -0.457 119.875 120.300 0.053 0.000 2.748 167 Y HA 0.265 4.815 4.550 -0.001 0.000 0.359 167 Y C -1.592 174.332 175.900 0.039 0.000 1.030 167 Y CA -2.081 56.055 58.100 0.060 0.000 1.169 167 Y CB 0.060 38.587 38.460 0.111 0.000 1.127 167 Y HN -0.064 nan 8.280 nan 0.000 0.644 168 P HA -0.181 nan 4.420 nan 0.000 0.219 168 P C 0.281 177.627 177.300 0.075 0.000 1.146 168 P CA 1.512 64.653 63.100 0.069 0.000 0.808 168 P CB 0.532 32.251 31.700 0.031 0.000 0.779 169 E N -0.233 120.022 120.200 0.092 0.000 2.444 169 E HA 0.367 4.717 4.350 -0.001 0.000 0.191 169 E C 0.487 177.129 176.600 0.070 0.000 1.041 169 E CA -0.093 56.347 56.400 0.066 0.000 0.883 169 E CB 0.110 29.838 29.700 0.047 0.000 1.024 169 E HN 0.214 nan 8.360 nan 0.000 0.470 170 G N 1.876 110.743 108.800 0.113 0.000 2.885 170 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.685 170 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.685 170 G C -1.203 173.743 174.900 0.075 0.000 1.216 170 G CA -1.052 44.098 45.100 0.083 0.000 0.790 170 G HN 0.120 nan 8.290 nan 0.000 0.631 171 F N 3.234 123.074 119.950 -0.183 0.000 2.411 171 F HA 0.665 5.192 4.527 -0.001 0.000 0.355 171 F C 1.056 176.599 175.800 -0.429 0.000 1.117 171 F CA -1.576 56.127 58.000 -0.495 0.000 1.139 171 F CB 0.928 39.648 39.000 -0.466 0.000 1.120 171 F HN 0.357 nan 8.300 nan 0.000 0.493 172 L N 5.926 126.546 121.223 -1.004 0.000 2.741 172 L HA 0.392 4.731 4.340 -0.001 0.000 0.237 172 L C 0.652 176.912 176.870 -1.017 0.000 1.178 172 L CA 0.170 54.532 54.840 -0.797 0.000 0.973 172 L CB -0.801 40.987 42.059 -0.451 0.000 1.255 172 L HN 0.958 nan 8.230 nan 0.000 0.498 173 G N -1.366 106.264 108.800 -1.951 0.000 2.675 173 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 173 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 173 G C -0.366 173.989 174.900 -0.909 0.000 1.215 173 G CA -0.576 43.724 45.100 -1.333 0.000 0.777 173 G HN 0.266 nan 8.290 nan 0.000 0.638 174 W N 0.228 121.385 121.300 -0.238 0.000 2.519 174 W HA 0.083 4.742 4.660 -0.001 0.000 0.266 174 W C 2.360 178.684 176.519 -0.324 0.000 1.253 174 W CA 0.937 58.157 57.345 -0.208 0.000 1.274 174 W CB 0.041 29.451 29.460 -0.084 0.000 1.114 174 W HN 0.865 nan 8.180 nan 0.000 0.596 175 D N 1.349 121.687 120.400 -0.105 0.000 2.104 175 D HA -0.263 4.376 4.640 -0.001 0.000 0.194 175 D C 1.708 177.834 176.300 -0.289 0.000 0.994 175 D CA 1.832 55.614 54.000 -0.362 0.000 0.830 175 D CB -1.214 39.440 40.800 -0.243 0.000 0.959 175 D HN 0.355 nan 8.370 nan 0.000 0.452 176 I N -2.459 118.006 120.570 -0.174 0.000 3.812 176 I HA 0.220 4.389 4.170 -0.001 0.000 0.320 176 I C 0.833 176.937 176.117 -0.023 0.000 1.276 176 I CA -0.003 61.255 61.300 -0.069 0.000 1.164 176 I CB -0.099 37.874 38.000 -0.046 0.000 1.009 176 I HN -0.250 nan 8.210 nan 0.000 0.431 177 E N 2.202 122.376 120.200 -0.044 0.000 2.594 177 E HA -0.003 4.347 4.350 -0.001 0.000 0.300 177 E C -0.582 176.081 176.600 0.105 0.000 1.568 177 E CA -0.078 56.366 56.400 0.074 0.000 1.811 177 E CB -0.787 29.009 29.700 0.159 0.000 1.458 177 E HN 0.565 nan 8.360 nan 0.000 0.470 178 H N -0.576 118.496 119.070 0.003 0.000 2.581 178 H HA 0.451 5.006 4.556 -0.001 0.000 0.308 178 H C 0.967 176.338 175.328 0.072 0.000 1.040 178 H CA 0.445 56.491 56.048 -0.002 0.000 1.231 178 H CB 0.613 30.314 29.762 -0.102 0.000 1.396 178 H HN 0.276 nan 8.280 nan 0.000 0.467 179 G N 3.314 111.976 108.800 -0.230 0.000 2.160 179 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 179 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 179 G C 0.613 175.612 174.900 0.165 0.000 1.008 179 G CA 0.508 45.582 45.100 -0.043 0.000 0.724 179 G HN 1.035 nan 8.290 nan 0.000 0.514 180 G N -1.400 107.502 108.800 0.170 0.000 2.782 180 G HA2 0.555 4.514 3.960 -0.001 0.000 0.201 180 G HA3 0.555 4.514 3.960 -0.001 0.000 0.201 180 G C 1.278 176.306 174.900 0.214 0.000 1.374 180 G CA 0.491 45.693 45.100 0.170 0.000 1.039 180 G HN 0.640 nan 8.290 nan 0.000 0.576 181 V N -0.262 119.787 119.914 0.224 0.000 2.287 181 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 181 V C 2.300 178.538 176.094 0.241 0.000 1.053 181 V CA 2.263 64.672 62.300 0.181 0.000 1.027 181 V CB -0.819 31.076 31.823 0.119 0.000 0.646 181 V HN 0.511 nan 8.190 nan 0.000 0.447 182 F N 1.109 121.221 119.950 0.270 0.000 2.031 182 F HA -0.201 4.326 4.527 -0.001 0.000 0.295 182 F C 2.540 178.505 175.800 0.274 0.000 1.133 182 F CA 2.348 60.545 58.000 0.328 0.000 1.188 182 F CB -0.273 39.056 39.000 0.548 0.000 0.974 182 F HN 0.163 nan 8.300 nan 0.000 0.473 183 E N -0.683 119.790 120.200 0.455 0.000 2.077 183 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 183 E C 2.092 178.780 176.600 0.147 0.000 0.989 183 E CA 1.791 58.370 56.400 0.299 0.000 0.800 183 E CB -0.411 29.514 29.700 0.375 0.000 0.746 183 E HN 0.414 nan 8.360 nan 0.000 0.452 184 T N 0.708 115.368 114.554 0.176 0.000 2.746 184 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 184 T C 2.145 176.889 174.700 0.072 0.000 1.039 184 T CA 1.318 63.509 62.100 0.152 0.000 1.142 184 T CB -0.164 68.846 68.868 0.236 0.000 0.866 184 T HN 0.038 nan 8.240 nan 0.000 0.444 185 S N 1.214 116.932 115.700 0.029 0.000 2.356 185 S HA 0.054 4.523 4.470 -0.001 0.000 0.223 185 S C 2.025 176.589 174.600 -0.060 0.000 1.032 185 S CA 0.787 58.971 58.200 -0.027 0.000 1.005 185 S CB -0.467 62.698 63.200 -0.059 0.000 0.867 185 S HN 0.335 nan 8.310 nan 0.000 0.449 186 L N 0.845 122.006 121.223 -0.104 0.000 2.046 186 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 186 L C 2.555 179.394 176.870 -0.052 0.000 1.077 186 L CA 0.954 55.730 54.840 -0.106 0.000 0.747 186 L CB -0.374 41.609 42.059 -0.127 0.000 0.896 186 L HN 0.338 nan 8.230 nan 0.000 0.432 187 M N -0.782 118.823 119.600 0.008 0.000 2.175 187 M HA -0.192 4.288 4.480 -0.001 0.000 0.264 187 M C 2.334 178.645 176.300 0.018 0.000 1.063 187 M CA 1.678 57.010 55.300 0.054 0.000 1.119 187 M CB -0.885 31.758 32.600 0.072 0.000 1.377 187 M HN 0.258 nan 8.290 nan 0.000 0.415 188 L N -0.448 120.779 121.223 0.006 0.000 2.131 188 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 188 L C 2.543 179.388 176.870 -0.042 0.000 1.092 188 L CA 1.111 55.949 54.840 -0.003 0.000 0.759 188 L CB -0.709 41.352 42.059 0.003 0.000 0.903 188 L HN 0.262 nan 8.230 nan 0.000 0.435 189 A N -0.826 121.950 122.820 -0.073 0.000 2.021 189 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 189 A C 2.099 179.574 177.584 -0.182 0.000 1.163 189 A CA 0.800 52.775 52.037 -0.105 0.000 0.676 189 A CB -0.089 18.852 19.000 -0.098 0.000 0.818 189 A HN 0.351 nan 8.150 nan 0.000 0.453 190 L N -3.031 118.026 121.223 -0.276 0.000 2.362 190 L HA 0.179 4.518 4.340 -0.001 0.000 0.204 190 L C -0.060 176.283 176.870 -0.879 0.000 1.060 190 L CA 0.472 54.939 54.840 -0.621 0.000 0.827 190 L CB 0.336 41.925 42.059 -0.782 0.000 1.027 190 L HN 0.397 nan 8.230 nan 0.000 0.474 191 Y N -0.623 119.661 120.300 -0.026 0.000 2.490 191 Y HA 0.264 4.814 4.550 -0.001 0.000 0.346 191 Y C -1.802 174.085 175.900 -0.021 0.000 1.023 191 Y CA -2.481 55.603 58.100 -0.026 0.000 1.142 191 Y CB -0.159 38.280 38.460 -0.035 0.000 1.126 191 Y HN -0.088 nan 8.280 nan 0.000 0.647 192 P HA -0.185 nan 4.420 nan 0.000 0.217 192 P C 0.573 177.905 177.300 0.053 0.000 1.148 192 P CA 1.629 64.754 63.100 0.041 0.000 0.828 192 P CB 0.614 32.322 31.700 0.012 0.000 0.783 193 D N -0.206 120.231 120.400 0.062 0.000 2.263 193 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 193 D C 1.740 178.064 176.300 0.040 0.000 0.971 193 D CA 0.759 54.787 54.000 0.047 0.000 0.867 193 D CB -0.444 40.383 40.800 0.045 0.000 0.929 193 D HN 0.295 nan 8.370 nan 0.000 0.492 194 L N 0.139 121.393 121.223 0.052 0.000 2.611 194 L HA 0.144 4.484 4.340 -0.001 0.000 0.229 194 L C -0.112 176.765 176.870 0.011 0.000 1.137 194 L CA -0.068 54.783 54.840 0.019 0.000 0.901 194 L CB 0.519 42.579 42.059 0.001 0.000 1.098 194 L HN -0.240 nan 8.230 nan 0.000 0.456 195 V N -0.958 118.977 119.914 0.035 0.000 2.656 195 V HA 0.325 4.444 4.120 -0.001 0.000 0.307 195 V C -0.876 175.259 176.094 0.069 0.000 1.051 195 V CA -0.659 61.670 62.300 0.048 0.000 0.893 195 V CB 2.670 34.535 31.823 0.071 0.000 0.999 195 V HN -0.068 nan 8.190 nan 0.000 0.426 196 D N 3.405 123.866 120.400 0.102 0.000 2.441 196 D HA 0.221 4.861 4.640 -0.001 0.000 0.287 196 D C 0.740 177.121 176.300 0.134 0.000 1.198 196 D CA -0.466 53.594 54.000 0.099 0.000 0.894 196 D CB 1.461 42.315 40.800 0.089 0.000 1.070 196 D HN 0.349 nan 8.370 nan 0.000 0.499 197 L N 2.132 123.419 121.223 0.107 0.000 2.270 197 L HA -0.137 4.202 4.340 -0.001 0.000 0.217 197 L C 1.402 178.291 176.870 0.032 0.000 1.107 197 L CA 1.643 56.524 54.840 0.069 0.000 0.772 197 L CB -0.073 42.008 42.059 0.037 0.000 0.902 197 L HN 0.316 nan 8.230 nan 0.000 0.439 198 D N -1.046 119.381 120.400 0.046 0.000 2.371 198 D HA -0.089 4.551 4.640 -0.001 0.000 0.221 198 D C 1.843 178.173 176.300 0.050 0.000 0.986 198 D CA 0.557 54.578 54.000 0.035 0.000 0.899 198 D CB 0.124 40.945 40.800 0.035 0.000 0.902 198 D HN 0.430 nan 8.370 nan 0.000 0.530 199 R N 0.038 120.590 120.500 0.086 0.000 2.312 199 R HA 0.126 4.465 4.340 -0.001 0.000 0.205 199 R C 0.405 176.767 176.300 0.104 0.000 0.904 199 R CA -0.134 56.042 56.100 0.126 0.000 1.052 199 R CB 0.859 31.268 30.300 0.181 0.000 1.014 199 R HN -0.081 nan 8.270 nan 0.000 0.503 200 V N 2.272 122.181 119.914 -0.008 0.000 2.557 200 V HA -0.049 4.071 4.120 -0.001 0.000 0.301 200 V C 0.405 176.433 176.094 -0.110 0.000 1.026 200 V CA 0.426 62.614 62.300 -0.188 0.000 1.137 200 V CB 1.194 32.819 31.823 -0.330 0.000 0.917 200 V HN -0.061 nan 8.190 nan 0.000 0.484 201 V N 4.763 124.607 119.914 -0.116 0.000 2.320 201 V HA 0.133 4.253 4.120 -0.001 0.000 0.265 201 V C 0.382 176.418 176.094 -0.097 0.000 1.048 201 V CA -0.432 61.831 62.300 -0.062 0.000 0.865 201 V CB 1.113 32.899 31.823 -0.061 0.000 1.043 201 V HN 0.951 nan 8.190 nan 0.000 0.474 202 D N 4.617 124.954 120.400 -0.105 0.000 2.441 202 D HA 0.156 4.795 4.640 -0.001 0.000 0.243 202 D C 0.305 176.537 176.300 -0.113 0.000 1.257 202 D CA -0.031 53.873 54.000 -0.160 0.000 1.027 202 D CB -0.070 40.667 40.800 -0.105 0.000 1.084 202 D HN 0.806 nan 8.370 nan 0.000 0.514 203 H N 0.520 119.557 119.070 -0.055 0.000 2.615 203 H HA 0.734 5.289 4.556 -0.001 0.000 0.346 203 H C -2.560 172.738 175.328 -0.051 0.000 1.200 203 H CA -2.515 53.503 56.048 -0.049 0.000 1.264 203 H CB -0.267 29.465 29.762 -0.050 0.000 1.699 203 H HN 0.039 nan 8.280 nan 0.000 0.567 204 P HA 0.132 nan 4.420 nan 0.000 0.272 204 P C -2.475 174.911 177.300 0.143 0.000 1.223 204 P CA -1.227 61.910 63.100 0.062 0.000 0.784 204 P CB -0.020 31.691 31.700 0.018 0.000 0.923 205 P HA 0.008 nan 4.420 nan 0.000 0.266 205 P C -0.586 176.691 177.300 -0.038 0.000 1.195 205 P CA 0.122 63.233 63.100 0.018 0.000 0.768 205 P CB 0.334 32.002 31.700 -0.053 0.000 0.838 206 A N 3.537 126.322 122.820 -0.058 0.000 2.511 206 A HA 0.453 4.772 4.320 -0.001 0.000 0.242 206 A C 0.728 178.054 177.584 -0.431 0.000 1.069 206 A CA 0.322 52.182 52.037 -0.295 0.000 0.763 206 A CB -0.524 18.326 19.000 -0.251 0.000 1.001 206 A HN 0.666 nan 8.150 nan 0.000 0.498 207 T N -0.404 113.747 114.554 -0.673 0.000 2.893 207 T HA 0.777 5.127 4.350 -0.001 0.000 0.293 207 T C -0.717 173.508 174.700 -0.792 0.000 1.027 207 T CA -0.519 61.271 62.100 -0.516 0.000 0.988 207 T CB 0.929 69.634 68.868 -0.273 0.000 1.043 207 T HN 0.397 nan 8.240 nan 0.000 0.461 208 F N 1.121 120.988 119.950 -0.138 0.000 2.613 208 F HA 0.701 5.227 4.527 -0.001 0.000 0.314 208 F C -2.014 173.646 175.800 -0.233 0.000 1.075 208 F CA -2.032 55.855 58.000 -0.188 0.000 0.945 208 F CB 1.137 40.018 39.000 -0.198 0.000 1.310 208 F HN 0.514 nan 8.300 nan 0.000 0.467 209 P HA 0.188 nan 4.420 nan 0.000 0.275 209 P C -2.436 174.678 177.300 -0.310 0.000 1.266 209 P CA -1.229 61.681 63.100 -0.318 0.000 0.793 209 P CB 0.214 31.514 31.700 -0.668 0.000 1.074 210 P HA 0.063 nan 4.420 nan 0.000 0.269 210 P C -0.873 176.478 177.300 0.084 0.000 1.601 210 P CA 0.365 63.456 63.100 -0.015 0.000 0.831 210 P CB -0.886 30.851 31.700 0.063 0.000 1.688 211 Y N -3.236 117.069 120.300 0.010 0.000 2.689 211 Y HA 0.707 5.256 4.550 -0.001 0.000 0.333 211 Y C -1.470 174.405 175.900 -0.043 0.000 1.208 211 Y CA -1.708 56.390 58.100 -0.003 0.000 1.055 211 Y CB 0.234 38.698 38.460 0.006 0.000 1.304 211 Y HN -0.335 nan 8.280 nan 0.000 0.455 212 D N 0.438 120.953 120.400 0.192 0.000 2.342 212 D HA 0.706 5.345 4.640 -0.001 0.000 0.243 212 D C -1.391 174.904 176.300 -0.009 0.000 1.019 212 D CA -0.396 53.586 54.000 -0.029 0.000 0.864 212 D CB 2.482 43.254 40.800 -0.047 0.000 1.315 212 D HN 0.576 nan 8.370 nan 0.000 0.468 213 V N 2.648 122.403 119.914 -0.264 0.000 2.604 213 V HA 0.582 4.702 4.120 -0.001 0.000 0.305 213 V C -0.998 174.795 176.094 -0.501 0.000 1.043 213 V CA -0.683 61.506 62.300 -0.186 0.000 0.888 213 V CB 1.197 33.005 31.823 -0.025 0.000 0.995 213 V HN 0.423 nan 8.190 nan 0.000 0.429 214 F N 2.738 122.711 119.950 0.039 0.000 2.556 214 F HA 0.678 5.205 4.527 -0.001 0.000 0.314 214 F C -1.886 173.923 175.800 0.014 0.000 1.106 214 F CA -2.040 55.974 58.000 0.023 0.000 0.911 214 F CB 1.210 40.229 39.000 0.033 0.000 1.190 214 F HN 0.352 nan 8.300 nan 0.000 0.448 215 P HA 0.123 nan 4.420 nan 0.000 0.267 215 P C -0.689 176.631 177.300 0.034 0.000 1.200 215 P CA -0.379 62.813 63.100 0.153 0.000 0.772 215 P CB 0.648 32.392 31.700 0.073 0.000 0.855 216 V N 2.401 122.323 119.914 0.013 0.000 2.617 216 V HA -0.039 4.081 4.120 -0.001 0.000 0.304 216 V C 0.090 176.050 176.094 -0.223 0.000 1.040 216 V CA 0.162 62.368 62.300 -0.157 0.000 1.149 216 V CB 0.229 31.988 31.823 -0.106 0.000 0.914 216 V HN 0.545 nan 8.190 nan 0.000 0.487 217 D N 8.136 128.411 120.400 -0.210 0.000 2.380 217 D HA 0.371 5.011 4.640 -0.001 0.000 0.230 217 D C -1.599 174.561 176.300 -0.234 0.000 1.154 217 D CA -2.213 51.679 54.000 -0.180 0.000 0.859 217 D CB 1.835 42.580 40.800 -0.092 0.000 1.045 217 D HN 0.353 nan 8.370 nan 0.000 0.495 218 P HA -0.158 nan 4.420 nan 0.000 0.217 218 P C 0.970 178.235 177.300 -0.059 0.000 1.148 218 P CA 1.354 64.275 63.100 -0.299 0.000 0.828 218 P CB 0.234 31.795 31.700 -0.233 0.000 0.783 219 A N -0.154 122.631 122.820 -0.059 0.000 2.070 219 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 219 A C 2.006 179.586 177.584 -0.006 0.000 1.159 219 A CA 1.167 53.191 52.037 -0.023 0.000 0.656 219 A CB -0.857 18.126 19.000 -0.029 0.000 0.800 219 A HN 0.173 nan 8.150 nan 0.000 0.453 220 R N -0.530 119.977 120.500 0.011 0.000 2.313 220 R HA 0.065 4.405 4.340 -0.001 0.000 0.199 220 R C -0.340 176.039 176.300 0.130 0.000 0.958 220 R CA 0.471 56.603 56.100 0.054 0.000 1.047 220 R CB -0.115 30.244 30.300 0.098 0.000 0.955 220 R HN 0.298 nan 8.270 nan 0.000 0.481 221 T N 2.212 116.855 114.554 0.148 0.000 2.855 221 T HA 0.310 4.660 4.350 -0.001 0.000 0.281 221 T C -2.498 172.257 174.700 0.092 0.000 1.007 221 T CA -1.700 60.527 62.100 0.211 0.000 1.009 221 T CB 2.182 71.289 68.868 0.398 0.000 0.983 221 T HN -0.178 nan 8.240 nan 0.000 0.455 222 P HA 0.144 nan 4.420 nan 0.000 0.265 222 P C 0.592 177.886 177.300 -0.010 0.000 1.193 222 P CA -0.082 62.896 63.100 -0.204 0.000 0.765 222 P CB 0.389 31.686 31.700 -0.672 0.000 0.823 223 A N 6.381 129.204 122.820 0.005 0.000 1.915 223 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 223 A C -0.342 177.371 177.584 0.216 0.000 1.198 223 A CA 2.064 54.171 52.037 0.116 0.000 0.647 223 A CB -2.536 16.514 19.000 0.084 0.000 0.825 223 A HN 0.530 nan 8.150 nan 0.000 0.456 224 P HA 0.079 nan 4.420 nan 0.000 0.222 224 P C 1.123 178.486 177.300 0.106 0.000 1.147 224 P CA 1.756 64.820 63.100 -0.059 0.000 0.790 224 P CB -0.078 31.461 31.700 -0.269 0.000 0.780 225 G N -2.107 106.748 108.800 0.093 0.000 2.232 225 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.226 225 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.226 225 G C 0.446 175.296 174.900 -0.083 0.000 0.996 225 G CA 0.202 45.157 45.100 -0.243 0.000 0.626 225 G HN 0.539 nan 8.290 nan 0.000 0.509 226 T N -0.288 114.299 114.554 0.054 0.000 2.899 226 T HA 0.672 5.021 4.350 -0.001 0.000 0.295 226 T C 1.440 176.271 174.700 0.219 0.000 1.033 226 T CA -0.127 62.068 62.100 0.159 0.000 1.084 226 T CB 1.749 70.751 68.868 0.224 0.000 0.979 226 T HN 0.275 nan 8.240 nan 0.000 0.532 227 L N 1.130 122.488 121.223 0.226 0.000 2.585 227 L HA 0.244 4.584 4.340 -0.001 0.000 0.226 227 L C 0.891 177.907 176.870 0.244 0.000 1.113 227 L CA -0.140 54.822 54.840 0.203 0.000 0.876 227 L CB -0.075 42.081 42.059 0.161 0.000 1.072 227 L HN 0.964 nan 8.230 nan 0.000 0.468 228 S N -2.500 113.334 115.700 0.223 0.000 2.547 228 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 228 S C -0.635 173.881 174.600 -0.140 0.000 1.150 228 S CA -0.707 57.524 58.200 0.052 0.000 0.850 228 S CB 1.855 65.075 63.200 0.033 0.000 1.118 228 S HN -0.060 nan 8.310 nan 0.000 0.461 229 S N 0.658 116.154 115.700 -0.339 0.000 2.531 229 S HA 0.535 5.004 4.470 -0.001 0.000 0.279 229 S C 0.967 175.471 174.600 -0.160 0.000 1.305 229 S CA -0.060 57.931 58.200 -0.348 0.000 1.058 229 S CB 0.430 63.409 63.200 -0.368 0.000 0.899 229 S HN 1.457 nan 8.310 nan 0.000 0.493 230 A N 4.701 127.407 122.820 -0.189 0.000 2.379 230 A HA 0.236 4.556 4.320 -0.001 0.000 0.236 230 A C 1.796 179.303 177.584 -0.127 0.000 1.272 230 A CA 0.007 51.976 52.037 -0.114 0.000 0.886 230 A CB -0.310 18.624 19.000 -0.109 0.000 0.962 230 A HN 0.957 nan 8.150 nan 0.000 0.504 231 K N 0.618 120.930 120.400 -0.147 0.000 2.127 231 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 231 K C 1.601 178.161 176.600 -0.067 0.000 1.047 231 K CA 2.069 58.290 56.287 -0.109 0.000 0.927 231 K CB -0.199 32.241 32.500 -0.101 0.000 0.716 231 K HN 0.563 nan 8.250 nan 0.000 0.450 232 T N -2.142 112.380 114.554 -0.054 0.000 3.144 232 T HA 0.367 4.717 4.350 -0.001 0.000 0.249 232 T C 0.402 175.077 174.700 -0.042 0.000 1.089 232 T CA -0.078 61.998 62.100 -0.042 0.000 0.989 232 T CB 0.235 69.081 68.868 -0.037 0.000 0.992 232 T HN 0.251 nan 8.240 nan 0.000 0.540 233 A N 1.765 124.566 122.820 -0.032 0.000 2.425 233 A HA 0.638 4.957 4.320 -0.001 0.000 0.242 233 A C 0.613 178.185 177.584 -0.019 0.000 1.077 233 A CA -0.220 51.806 52.037 -0.018 0.000 0.781 233 A CB 0.187 19.197 19.000 0.017 0.000 1.020 233 A HN 0.983 nan 8.150 nan 0.000 0.494 234 S N 0.498 116.184 115.700 -0.024 0.000 2.565 234 S HA 0.464 4.933 4.470 -0.001 0.000 0.269 234 S C 0.539 175.122 174.600 -0.027 0.000 1.153 234 S CA -0.350 57.837 58.200 -0.022 0.000 0.835 234 S CB 1.251 64.435 63.200 -0.027 0.000 1.122 234 S HN 0.867 nan 8.310 nan 0.000 0.462 235 R N 0.712 121.197 120.500 -0.024 0.000 2.120 235 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 235 R C 1.879 178.157 176.300 -0.037 0.000 1.123 235 R CA 1.906 57.986 56.100 -0.032 0.000 0.975 235 R CB -0.416 29.867 30.300 -0.029 0.000 0.866 235 R HN 0.901 nan 8.270 nan 0.000 0.446 236 E N 0.742 120.923 120.200 -0.031 0.000 2.051 236 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 236 E C 1.632 178.212 176.600 -0.033 0.000 0.991 236 E CA 1.311 57.693 56.400 -0.030 0.000 0.799 236 E CB 0.110 29.796 29.700 -0.024 0.000 0.748 236 E HN 0.322 nan 8.360 nan 0.000 0.449 237 K N -0.231 120.144 120.400 -0.041 0.000 2.097 237 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 237 K C 2.190 178.757 176.600 -0.054 0.000 1.049 237 K CA 1.059 57.317 56.287 -0.049 0.000 0.933 237 K CB -0.302 32.157 32.500 -0.068 0.000 0.717 237 K HN 0.230 nan 8.250 nan 0.000 0.442 238 G N 1.676 110.437 108.800 -0.064 0.000 2.418 238 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 238 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 238 G C 1.331 176.189 174.900 -0.070 0.000 1.158 238 G CA 0.595 45.644 45.100 -0.085 0.000 0.771 238 G HN 0.188 nan 8.290 nan 0.000 0.545 239 E N -0.022 120.147 120.200 -0.052 0.000 2.150 239 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 239 E C 2.465 179.053 176.600 -0.021 0.000 0.985 239 E CA 0.509 56.884 56.400 -0.041 0.000 0.814 239 E CB -0.281 29.397 29.700 -0.036 0.000 0.752 239 E HN 0.419 nan 8.360 nan 0.000 0.466 240 L N 0.894 122.110 121.223 -0.012 0.000 2.027 240 L HA -0.088 4.252 4.340 -0.001 0.000 0.206 240 L C 2.183 179.076 176.870 0.038 0.000 1.074 240 L CA 1.357 56.205 54.840 0.013 0.000 0.745 240 L CB -0.513 41.555 42.059 0.016 0.000 0.898 240 L HN 0.009 nan 8.230 nan 0.000 0.433 241 I N -0.884 119.705 120.570 0.031 0.000 2.163 241 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 241 I C 2.425 178.587 176.117 0.076 0.000 1.085 241 I CA 1.406 62.751 61.300 0.074 0.000 1.347 241 I CB -0.506 37.459 38.000 -0.057 0.000 1.044 241 I HN 0.349 nan 8.210 nan 0.000 0.408 242 L N 1.117 122.345 121.223 0.009 0.000 2.012 242 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 242 L C 2.466 179.344 176.870 0.014 0.000 1.073 242 L CA 2.105 56.944 54.840 -0.002 0.000 0.748 242 L CB -0.722 41.310 42.059 -0.045 0.000 0.891 242 L HN 0.203 nan 8.230 nan 0.000 0.431 243 E N -0.827 119.381 120.200 0.015 0.000 2.077 243 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 243 E C 2.079 178.705 176.600 0.044 0.000 0.989 243 E CA 1.763 58.173 56.400 0.018 0.000 0.800 243 E CB -0.466 29.242 29.700 0.014 0.000 0.746 243 E HN 0.333 nan 8.360 nan 0.000 0.452 244 V N -0.082 119.878 119.914 0.077 0.000 2.287 244 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 244 V C 2.569 178.747 176.094 0.140 0.000 1.053 244 V CA 1.867 64.238 62.300 0.117 0.000 1.027 244 V CB -0.585 31.331 31.823 0.156 0.000 0.646 244 V HN 0.467 nan 8.190 nan 0.000 0.447 245 C N -0.777 118.611 119.300 0.148 0.000 2.453 245 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 245 C C 2.746 177.717 174.990 -0.030 0.000 1.262 245 C CA 0.799 59.890 59.018 0.122 0.000 1.718 245 C CB -0.807 27.052 27.740 0.199 0.000 2.031 245 C HN 0.437 nan 8.230 nan 0.000 0.480 246 V N 0.756 120.655 119.914 -0.024 0.000 2.287 246 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 246 V C 2.529 178.588 176.094 -0.058 0.000 1.053 246 V CA 2.351 64.612 62.300 -0.065 0.000 1.027 246 V CB -0.858 30.938 31.823 -0.046 0.000 0.646 246 V HN 0.529 nan 8.190 nan 0.000 0.447 247 Q N 0.798 120.591 119.800 -0.011 0.000 2.046 247 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 247 Q C 2.199 178.213 176.000 0.022 0.000 0.975 247 Q CA 2.223 58.030 55.803 0.008 0.000 0.836 247 Q CB -0.991 27.766 28.738 0.032 0.000 0.896 247 Q HN 0.544 nan 8.270 nan 0.000 0.428 248 G N 0.436 109.277 108.800 0.067 0.000 2.421 248 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 248 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 248 G C 1.455 176.376 174.900 0.035 0.000 1.171 248 G CA 1.024 46.239 45.100 0.192 0.000 0.775 248 G HN 0.418 nan 8.290 nan 0.000 0.543 249 I N 1.323 121.653 120.570 -0.401 0.000 2.252 249 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 249 I C 3.293 179.290 176.117 -0.200 0.000 1.102 249 I CA 0.822 61.760 61.300 -0.603 0.000 1.385 249 I CB -0.223 37.356 38.000 -0.702 0.000 1.064 249 I HN 0.237 nan 8.210 nan 0.000 0.414 250 A N 0.744 123.491 122.820 -0.123 0.000 1.883 250 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 250 A C 1.972 179.548 177.584 -0.014 0.000 1.186 250 A CA 2.211 54.215 52.037 -0.055 0.000 0.624 250 A CB -0.630 18.345 19.000 -0.042 0.000 0.822 250 A HN 0.352 nan 8.150 nan 0.000 0.444 251 D N -0.070 120.335 120.400 0.009 0.000 2.144 251 D HA -0.029 4.610 4.640 -0.001 0.000 0.200 251 D C 2.240 178.567 176.300 0.045 0.000 0.978 251 D CA 1.445 55.465 54.000 0.034 0.000 0.833 251 D CB -0.448 40.385 40.800 0.055 0.000 0.961 251 D HN 0.435 nan 8.370 nan 0.000 0.470 252 A N 0.894 123.762 122.820 0.080 0.000 1.902 252 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 252 A C 2.377 179.968 177.584 0.012 0.000 1.181 252 A CA 0.886 52.979 52.037 0.093 0.000 0.623 252 A CB -0.684 18.467 19.000 0.251 0.000 0.818 252 A HN 0.186 nan 8.150 nan 0.000 0.443 253 I N -1.063 119.515 120.570 0.012 0.000 2.252 253 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 253 I C 2.727 178.873 176.117 0.049 0.000 1.102 253 I CA 1.360 62.684 61.300 0.040 0.000 1.385 253 I CB -0.375 37.683 38.000 0.096 0.000 1.064 253 I HN 0.270 nan 8.210 nan 0.000 0.414 254 R N 0.514 121.035 120.500 0.035 0.000 2.127 254 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 254 R C 2.219 178.526 176.300 0.012 0.000 1.134 254 R CA 1.595 57.715 56.100 0.034 0.000 0.975 254 R CB -0.242 30.070 30.300 0.020 0.000 0.865 254 R HN 0.310 nan 8.270 nan 0.000 0.447 255 E N 0.922 121.114 120.200 -0.013 0.000 2.028 255 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 255 E C 1.557 178.103 176.600 -0.089 0.000 0.988 255 E CA 1.420 57.799 56.400 -0.036 0.000 0.799 255 E CB 0.081 29.763 29.700 -0.029 0.000 0.755 255 E HN 0.153 nan 8.360 nan 0.000 0.447 256 E N -0.740 119.349 120.200 -0.185 0.000 2.158 256 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 256 E C -0.020 176.309 176.600 -0.452 0.000 0.982 256 E CA 0.525 56.688 56.400 -0.395 0.000 0.823 256 E CB 0.052 29.366 29.700 -0.644 0.000 0.766 256 E HN 0.257 nan 8.360 nan 0.000 0.468 257 F N 1.944 121.882 119.950 -0.021 0.000 2.471 257 F HA 0.278 4.805 4.527 -0.001 0.000 0.318 257 F C -2.125 173.656 175.800 -0.032 0.000 1.308 257 F CA -3.363 54.616 58.000 -0.035 0.000 1.162 257 F CB 0.650 39.622 39.000 -0.047 0.000 1.383 257 F HN -0.209 nan 8.300 nan 0.000 0.552 258 P HA 0.098 nan 4.420 nan 0.000 0.268 258 P C -2.058 175.274 177.300 0.053 0.000 1.205 258 P CA -0.657 62.479 63.100 0.061 0.000 0.771 258 P CB 0.563 32.281 31.700 0.031 0.000 0.858 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.701 31.700 0.001 0.000 0.726