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 3obk_1_H DATA FIRST_RESID 5 DATA SEQUENCE GPLDNNNYGE VWLPIQARPR RNRKNRAVRQ LVQENLVKPS SLIYPLFVHD DATA SEQUENCE EETSVPIPSM PGQSRLSMED LLKEVGEARS YGIKAFMLFP KVDDELKSVM DATA SEQUENCE AEESYNPDGL LPRAIMALKE AFPDVLLLAD VALDPYSSMG HDGVVDEQSG DATA SEQUENCE KIVNDLTVHQ LCKQAITLAR AGADMVCPSD MMDGRVSAIR ESLDMEGCTD DATA SEQUENCE TSILAYSCKY ASSFYGPFRD ALDSHMVGGT DKKTYQMDPS NSREAEREAE DATA SEQUENCE ADASEGADML MVKPGLPYLD VLAKIREKSK LPMVAYHVSG EYAMLKAAAE DATA SEQUENCE KGYISEKDTV LEVLKSFRRA GADAVATYYA KEAAKWMVED MKGTQKFTEP DATA SEQUENCE CY 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.869 174.900 -0.052 0.000 0.946 5 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 6 P HA 0.243 nan 4.420 nan 0.000 0.236 6 P C 0.270 177.498 177.300 -0.121 0.000 1.177 6 P CA 0.252 63.298 63.100 -0.090 0.000 0.773 6 P CB 0.396 32.048 31.700 -0.080 0.000 0.878 7 L N 0.504 121.673 121.223 -0.089 0.000 2.289 7 L HA 0.328 4.668 4.340 0.000 0.000 0.285 7 L C 0.426 177.252 176.870 -0.072 0.000 1.049 7 L CA -0.406 54.381 54.840 -0.089 0.000 0.804 7 L CB 0.982 43.018 42.059 -0.039 0.000 1.195 7 L HN -0.106 nan 8.230 nan 0.000 0.428 8 D N 1.758 122.102 120.400 -0.093 0.000 2.650 8 D HA 0.422 5.062 4.640 0.000 0.000 0.255 8 D C -0.930 175.456 176.300 0.144 0.000 1.135 8 D CA -0.546 53.452 54.000 -0.004 0.000 1.099 8 D CB 1.519 42.271 40.800 -0.079 0.000 1.273 8 D HN 0.426 nan 8.370 nan 0.000 0.628 9 N N -0.116 118.720 118.700 0.226 0.000 2.269 9 N HA 0.309 5.049 4.740 0.000 0.000 0.304 9 N C -0.506 175.193 175.510 0.314 0.000 1.072 9 N CA -0.809 52.388 53.050 0.245 0.000 0.802 9 N CB 1.425 39.991 38.487 0.130 0.000 1.348 9 N HN 0.361 nan 8.380 nan 0.000 0.484 10 N N 0.629 119.444 118.700 0.192 0.000 2.332 10 N HA 0.122 4.862 4.740 0.000 0.000 0.282 10 N C 0.304 175.738 175.510 -0.127 0.000 1.288 10 N CA -0.163 52.832 53.050 -0.091 0.000 0.949 10 N CB 0.130 38.426 38.487 -0.319 0.000 1.108 10 N HN 0.342 nan 8.380 nan 0.000 0.542 11 N N -1.680 116.838 118.700 -0.303 0.000 2.443 11 N HA -0.099 4.641 4.740 0.000 0.000 0.184 11 N C 0.115 175.338 175.510 -0.479 0.000 1.037 11 N CA 0.919 53.721 53.050 -0.414 0.000 0.896 11 N CB -0.342 37.791 38.487 -0.591 0.000 0.959 11 N HN 0.530 nan 8.380 nan 0.000 0.442 12 Y N -1.207 119.060 120.300 -0.055 0.000 2.507 12 Y HA 0.362 4.912 4.550 0.000 0.000 0.254 12 Y C 1.712 177.605 175.900 -0.012 0.000 1.171 12 Y CA -0.062 58.018 58.100 -0.033 0.000 1.238 12 Y CB 0.192 38.628 38.460 -0.041 0.000 1.148 12 Y HN 0.026 nan 8.280 nan 0.000 0.525 13 G N 0.146 108.997 108.800 0.086 0.000 2.179 13 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 13 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 13 G C 0.101 175.055 174.900 0.091 0.000 0.977 13 G CA 0.039 45.187 45.100 0.079 0.000 0.641 13 G HN 0.422 nan 8.290 nan 0.000 0.533 14 E N 0.209 120.473 120.200 0.106 0.000 2.398 14 E HA 0.394 4.744 4.350 0.000 0.000 0.263 14 E C 0.820 177.498 176.600 0.131 0.000 1.046 14 E CA -0.365 56.094 56.400 0.099 0.000 0.908 14 E CB 1.351 31.105 29.700 0.089 0.000 0.963 14 E HN 0.159 nan 8.360 nan 0.000 0.431 15 V N 2.804 122.790 119.914 0.120 0.000 2.617 15 V HA -0.070 4.050 4.120 0.000 0.000 0.304 15 V C -0.502 175.735 176.094 0.239 0.000 1.040 15 V CA 0.468 62.854 62.300 0.143 0.000 1.149 15 V CB -0.256 31.621 31.823 0.090 0.000 0.914 15 V HN 0.620 nan 8.190 nan 0.000 0.487 16 W N 6.887 128.194 121.300 0.012 0.000 2.968 16 W HA 0.587 5.247 4.660 -0.000 0.000 0.337 16 W C -1.545 174.977 176.519 0.005 0.000 1.060 16 W CA -1.515 55.837 57.345 0.010 0.000 1.240 16 W CB 1.487 30.954 29.460 0.011 0.000 1.370 16 W HN 0.451 nan 8.180 nan 0.000 0.459 17 L N 10.019 131.139 121.223 -0.172 0.000 2.255 17 L HA 0.576 4.916 4.340 0.000 0.000 0.289 17 L C -1.961 174.526 176.870 -0.639 0.000 1.046 17 L CA -1.958 52.672 54.840 -0.350 0.000 0.816 17 L CB 1.018 43.004 42.059 -0.121 0.000 1.197 17 L HN 0.255 nan 8.230 nan 0.000 0.427 18 P HA 0.174 nan 4.420 nan 0.000 0.214 18 P C -0.403 176.727 177.300 -0.283 0.000 1.807 18 P CA -0.119 62.436 63.100 -0.909 0.000 0.921 18 P CB -0.655 30.336 31.700 -1.182 0.000 1.835 19 I N -3.067 117.425 120.570 -0.131 0.000 2.472 19 I HA 0.247 4.417 4.170 0.000 0.000 0.290 19 I C 0.900 177.045 176.117 0.046 0.000 1.016 19 I CA -0.550 60.728 61.300 -0.037 0.000 1.348 19 I CB 1.355 39.338 38.000 -0.027 0.000 1.417 19 I HN -0.061 nan 8.210 nan 0.000 0.521 20 Q N 4.351 124.174 119.800 0.038 0.000 2.013 20 Q HA 0.150 4.490 4.340 0.000 0.000 0.195 20 Q C 0.986 177.016 176.000 0.049 0.000 0.974 20 Q CA 0.889 56.728 55.803 0.060 0.000 0.826 20 Q CB -0.088 28.676 28.738 0.042 0.000 0.895 20 Q HN 0.891 nan 8.270 nan 0.000 0.448 21 A N 1.747 124.585 122.820 0.030 0.000 2.492 21 A HA 0.218 4.538 4.320 0.000 0.000 0.254 21 A C -0.359 177.241 177.584 0.026 0.000 1.091 21 A CA 0.235 52.287 52.037 0.024 0.000 0.768 21 A CB 0.058 19.066 19.000 0.013 0.000 1.028 21 A HN 0.213 nan 8.150 nan 0.000 0.498 22 R N 3.227 123.744 120.500 0.028 0.000 2.472 22 R HA 0.266 4.606 4.340 0.000 0.000 0.294 22 R C -2.331 173.981 176.300 0.019 0.000 1.243 22 R CA -1.409 54.708 56.100 0.028 0.000 1.023 22 R CB 1.528 31.852 30.300 0.041 0.000 1.157 22 R HN 0.459 nan 8.270 nan 0.000 0.530 23 P HA -0.105 nan 4.420 nan 0.000 0.223 23 P C 0.777 178.082 177.300 0.008 0.000 1.144 23 P CA 0.916 64.021 63.100 0.008 0.000 0.783 23 P CB 0.279 31.981 31.700 0.003 0.000 0.771 24 R N -0.684 119.823 120.500 0.011 0.000 2.189 24 R HA -0.003 4.337 4.340 0.000 0.000 0.223 24 R C 2.258 178.564 176.300 0.010 0.000 1.092 24 R CA 0.735 56.840 56.100 0.010 0.000 0.989 24 R CB -0.232 30.075 30.300 0.012 0.000 0.876 24 R HN 0.229 nan 8.270 nan 0.000 0.457 25 R N 0.410 120.919 120.500 0.014 0.000 2.105 25 R HA -0.066 4.274 4.340 0.000 0.000 0.239 25 R C 0.991 177.296 176.300 0.009 0.000 1.135 25 R CA 1.058 57.166 56.100 0.013 0.000 0.967 25 R CB -0.131 30.179 30.300 0.017 0.000 0.861 25 R HN 0.178 nan 8.270 nan 0.000 0.442 26 N N 0.577 119.281 118.700 0.007 0.000 2.421 26 N HA -0.006 4.735 4.740 0.000 0.000 0.201 26 N C 0.423 175.934 175.510 0.003 0.000 1.198 26 N CA 0.511 53.564 53.050 0.005 0.000 0.838 26 N CB 0.375 38.864 38.487 0.004 0.000 1.011 26 N HN 0.208 nan 8.380 nan 0.000 0.463 27 R N -0.635 119.867 120.500 0.003 0.000 2.535 27 R HA 0.205 4.545 4.340 0.000 0.000 0.323 27 R C 1.308 177.608 176.300 0.001 0.000 0.979 27 R CA -0.161 55.939 56.100 0.000 0.000 1.120 27 R CB 0.560 30.859 30.300 -0.001 0.000 1.306 27 R HN 0.018 nan 8.270 nan 0.000 0.540 28 K N 1.478 121.879 120.400 0.003 0.000 2.147 28 K HA -0.130 4.190 4.320 0.000 0.000 0.205 28 K C 0.026 176.627 176.600 0.001 0.000 1.049 28 K CA 1.637 57.925 56.287 0.003 0.000 0.936 28 K CB 0.100 32.603 32.500 0.004 0.000 0.722 28 K HN 0.262 nan 8.250 nan 0.000 0.446 29 N N -3.459 115.242 118.700 0.002 0.000 3.227 29 N HA 0.042 4.782 4.740 0.000 0.000 0.241 29 N C -0.168 175.343 175.510 0.003 0.000 1.480 29 N CA -0.888 52.163 53.050 0.002 0.000 0.886 29 N CB 0.594 39.081 38.487 0.002 0.000 1.406 29 N HN -0.227 nan 8.380 nan 0.000 0.514 30 R N -0.422 120.081 120.500 0.005 0.000 2.120 30 R HA 0.042 4.382 4.340 0.000 0.000 0.234 30 R C 1.531 177.836 176.300 0.008 0.000 1.123 30 R CA 1.883 57.988 56.100 0.008 0.000 0.975 30 R CB -0.630 29.677 30.300 0.012 0.000 0.866 30 R HN 0.667 nan 8.270 nan 0.000 0.446 31 A N 0.134 122.958 122.820 0.006 0.000 1.902 31 A HA -0.083 4.237 4.320 0.000 0.000 0.217 31 A C 2.201 179.788 177.584 0.005 0.000 1.181 31 A CA 1.574 53.614 52.037 0.005 0.000 0.623 31 A CB -0.410 18.592 19.000 0.004 0.000 0.818 31 A HN 0.223 nan 8.150 nan 0.000 0.443 32 V N -0.067 119.849 119.914 0.004 0.000 2.379 32 V HA -0.201 3.919 4.120 0.000 0.000 0.245 32 V C 2.560 178.656 176.094 0.003 0.000 1.044 32 V CA 1.933 64.235 62.300 0.004 0.000 1.036 32 V CB -0.806 31.019 31.823 0.003 0.000 0.664 32 V HN 0.494 nan 8.190 nan 0.000 0.453 33 R N -0.230 120.273 120.500 0.004 0.000 2.120 33 R HA -0.162 4.178 4.340 0.000 0.000 0.234 33 R C 2.354 178.656 176.300 0.004 0.000 1.123 33 R CA 1.361 57.462 56.100 0.003 0.000 0.975 33 R CB -0.246 30.056 30.300 0.003 0.000 0.866 33 R HN 0.615 nan 8.270 nan 0.000 0.446 34 Q N 0.334 120.138 119.800 0.006 0.000 2.172 34 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 34 Q C 2.196 178.198 176.000 0.003 0.000 0.964 34 Q CA 0.797 56.603 55.803 0.006 0.000 0.855 34 Q CB 0.066 28.809 28.738 0.008 0.000 0.918 34 Q HN 0.345 nan 8.270 nan 0.000 0.444 35 L N 0.440 121.664 121.223 0.002 0.000 2.131 35 L HA -0.131 4.209 4.340 0.000 0.000 0.210 35 L C 2.088 178.957 176.870 -0.001 0.000 1.092 35 L CA 0.999 55.839 54.840 0.001 0.000 0.759 35 L CB -0.156 41.904 42.059 0.002 0.000 0.903 35 L HN 0.232 nan 8.230 nan 0.000 0.435 36 V N -3.742 116.172 119.914 -0.001 0.000 3.621 36 V HA 0.080 4.200 4.120 0.000 0.000 0.285 36 V C 0.922 177.014 176.094 -0.003 0.000 1.346 36 V CA -0.320 61.979 62.300 -0.002 0.000 1.104 36 V CB -0.270 31.552 31.823 -0.001 0.000 0.913 36 V HN 0.319 nan 8.190 nan 0.000 0.432 37 Q N 1.457 121.255 119.800 -0.002 0.000 2.281 37 Q HA 0.090 4.430 4.340 0.000 0.000 0.267 37 Q C 0.761 176.758 176.000 -0.005 0.000 1.053 37 Q CA 0.227 56.029 55.803 -0.002 0.000 0.905 37 Q CB 0.789 29.529 28.738 0.002 0.000 1.195 37 Q HN 0.699 nan 8.270 nan 0.000 0.398 38 E N 2.990 123.187 120.200 -0.005 0.000 2.358 38 E HA 0.010 4.360 4.350 0.000 0.000 0.195 38 E C -0.311 176.286 176.600 -0.006 0.000 1.010 38 E CA 0.380 56.776 56.400 -0.007 0.000 0.856 38 E CB 0.366 30.063 29.700 -0.006 0.000 0.795 38 E HN 0.503 nan 8.360 nan 0.000 0.504 39 N N 0.215 118.914 118.700 -0.003 0.000 2.308 39 N HA 0.390 5.130 4.740 0.000 0.000 0.283 39 N C -1.326 174.188 175.510 0.006 0.000 1.105 39 N CA -0.377 52.673 53.050 0.000 0.000 0.840 39 N CB 2.284 40.774 38.487 0.004 0.000 1.633 39 N HN -0.105 nan 8.380 nan 0.000 0.476 40 L N 0.860 122.087 121.223 0.006 0.000 2.371 40 L HA 0.673 5.013 4.340 0.000 0.000 0.262 40 L C -0.703 176.178 176.870 0.019 0.000 1.006 40 L CA -1.031 53.816 54.840 0.013 0.000 0.818 40 L CB 2.526 44.584 42.059 -0.002 0.000 1.354 40 L HN 0.095 nan 8.230 nan 0.000 0.415 41 V N 1.697 121.632 119.914 0.035 0.000 2.604 41 V HA 0.573 4.693 4.120 0.000 0.000 0.305 41 V C -0.602 175.514 176.094 0.037 0.000 1.043 41 V CA -0.683 61.641 62.300 0.039 0.000 0.888 41 V CB 1.998 33.858 31.823 0.063 0.000 0.995 41 V HN 0.799 nan 8.190 nan 0.000 0.429 42 K N 3.487 123.900 120.400 0.020 0.000 2.477 42 K HA 0.611 4.931 4.320 0.000 0.000 0.255 42 K C -2.761 173.842 176.600 0.004 0.000 0.952 42 K CA -1.743 54.553 56.287 0.015 0.000 0.826 42 K CB 2.376 34.878 32.500 0.003 0.000 1.331 42 K HN 0.156 nan 8.250 nan 0.000 0.437 43 P HA -0.220 nan 4.420 nan 0.000 0.216 43 P C 1.207 178.478 177.300 -0.048 0.000 1.150 43 P CA 1.700 64.791 63.100 -0.016 0.000 0.843 43 P CB 0.082 31.784 31.700 0.003 0.000 0.787 44 S N -2.277 113.400 115.700 -0.038 0.000 2.603 44 S HA 0.019 4.489 4.470 0.000 0.000 0.229 44 S C 1.651 176.209 174.600 -0.069 0.000 0.972 44 S CA 0.768 58.936 58.200 -0.054 0.000 0.935 44 S CB -1.008 62.174 63.200 -0.030 0.000 0.769 44 S HN -0.028 nan 8.310 nan 0.000 0.536 45 S N 0.797 116.459 115.700 -0.063 0.000 2.575 45 S HA 0.402 4.872 4.470 0.000 0.000 0.215 45 S C 0.322 174.857 174.600 -0.108 0.000 0.966 45 S CA -0.295 57.860 58.200 -0.074 0.000 0.911 45 S CB -0.149 63.022 63.200 -0.049 0.000 0.780 45 S HN 0.485 nan 8.310 nan 0.000 0.514 46 L N 2.047 123.197 121.223 -0.121 0.000 2.309 46 L HA 0.556 4.896 4.340 0.000 0.000 0.282 46 L C -0.573 176.169 176.870 -0.214 0.000 1.036 46 L CA -0.452 54.295 54.840 -0.154 0.000 0.806 46 L CB 1.292 43.276 42.059 -0.123 0.000 1.220 46 L HN 0.064 nan 8.230 nan 0.000 0.429 47 I N 2.737 123.161 120.570 -0.244 0.000 2.354 47 I HA 0.219 4.389 4.170 0.000 0.000 0.292 47 I C -0.957 175.013 176.117 -0.245 0.000 0.989 47 I CA -0.682 60.444 61.300 -0.289 0.000 1.188 47 I CB 1.550 39.370 38.000 -0.301 0.000 1.342 47 I HN 0.417 nan 8.210 nan 0.000 0.457 48 Y N 9.491 129.527 120.300 -0.440 0.000 2.434 48 Y HA 0.486 5.036 4.550 0.000 0.000 0.341 48 Y C -2.583 173.193 175.900 -0.206 0.000 0.965 48 Y CA -3.584 54.331 58.100 -0.308 0.000 1.205 48 Y CB 0.912 39.208 38.460 -0.273 0.000 1.121 48 Y HN 0.315 nan 8.280 nan 0.000 0.507 49 P HA 0.400 nan 4.420 nan 0.000 0.292 49 P C -1.130 175.953 177.300 -0.361 0.000 1.287 49 P CA -0.059 62.873 63.100 -0.280 0.000 0.800 49 P CB 1.483 33.066 31.700 -0.194 0.000 0.945 50 L N 3.223 124.209 121.223 -0.395 0.000 2.388 50 L HA 0.566 4.906 4.340 0.000 0.000 0.264 50 L C -0.645 176.012 176.870 -0.355 0.000 0.998 50 L CA -0.822 53.779 54.840 -0.398 0.000 0.817 50 L CB 1.676 43.536 42.059 -0.332 0.000 1.338 50 L HN 0.216 nan 8.230 nan 0.000 0.414 51 F N 1.700 121.667 119.950 0.029 0.000 2.467 51 F HA 0.586 5.113 4.527 0.000 0.000 0.336 51 F C -0.015 175.751 175.800 -0.058 0.000 1.123 51 F CA -0.795 57.212 58.000 0.012 0.000 0.964 51 F CB 1.924 40.878 39.000 -0.076 0.000 1.136 51 F HN 0.009 nan 8.300 nan 0.000 0.447 52 V N 4.874 124.871 119.914 0.139 0.000 2.628 52 V HA 0.590 4.710 4.120 0.000 0.000 0.306 52 V C -0.794 175.372 176.094 0.121 0.000 1.045 52 V CA -0.307 62.044 62.300 0.085 0.000 0.905 52 V CB 1.562 33.426 31.823 0.068 0.000 0.997 52 V HN 0.967 nan 8.190 nan 0.000 0.436 53 H N 1.709 120.794 119.070 0.026 0.000 2.855 53 H HA 0.571 5.127 4.556 0.000 0.000 0.363 53 H C -0.945 174.383 175.328 -0.001 0.000 1.185 53 H CA -0.963 55.085 56.048 0.000 0.000 1.174 53 H CB 2.171 31.921 29.762 -0.021 0.000 1.857 53 H HN 0.505 nan 8.280 nan 0.000 0.565 54 D N 0.574 120.987 120.400 0.021 0.000 3.060 54 D HA 0.101 4.741 4.640 0.000 0.000 0.245 54 D C -0.644 175.557 176.300 -0.165 0.000 1.274 54 D CA -0.029 53.941 54.000 -0.050 0.000 0.864 54 D CB 0.014 40.797 40.800 -0.028 0.000 1.073 54 D HN 0.366 nan 8.370 nan 0.000 0.473 55 E N -0.902 119.122 120.200 -0.294 0.000 2.378 55 E HA 0.321 4.671 4.350 0.000 0.000 0.265 55 E C 0.978 177.492 176.600 -0.142 0.000 0.932 55 E CA -0.345 55.857 56.400 -0.329 0.000 0.795 55 E CB 0.926 30.205 29.700 -0.701 0.000 1.296 55 E HN 0.172 nan 8.360 nan 0.000 0.438 56 E N 0.652 120.798 120.200 -0.089 0.000 2.107 56 E HA -0.040 4.310 4.350 0.000 0.000 0.191 56 E C 0.747 177.357 176.600 0.015 0.000 0.982 56 E CA 1.239 57.623 56.400 -0.026 0.000 0.809 56 E CB 0.035 29.721 29.700 -0.024 0.000 0.756 56 E HN 0.262 nan 8.360 nan 0.000 0.459 57 T N -0.055 114.518 114.554 0.032 0.000 2.908 57 T HA 0.527 4.877 4.350 0.000 0.000 0.290 57 T C -0.454 174.354 174.700 0.179 0.000 1.034 57 T CA -0.330 61.816 62.100 0.077 0.000 1.010 57 T CB 1.799 70.695 68.868 0.046 0.000 1.068 57 T HN 0.214 nan 8.240 nan 0.000 0.481 58 S N 1.200 116.977 115.700 0.129 0.000 2.554 58 S HA 0.632 5.102 4.470 0.000 0.000 0.278 58 S C -0.659 173.981 174.600 0.067 0.000 1.242 58 S CA -0.633 57.630 58.200 0.106 0.000 1.051 58 S CB 1.040 64.270 63.200 0.050 0.000 0.986 58 S HN 0.459 nan 8.310 nan 0.000 0.502 59 V N 4.928 124.844 119.914 0.004 0.000 2.525 59 V HA 0.362 4.482 4.120 0.000 0.000 0.299 59 V C -2.434 173.622 176.094 -0.063 0.000 1.034 59 V CA -2.066 60.232 62.300 -0.003 0.000 0.863 59 V CB 1.834 33.689 31.823 0.052 0.000 0.999 59 V HN 0.634 nan 8.190 nan 0.000 0.423 60 P HA 0.230 nan 4.420 nan 0.000 0.267 60 P C -0.603 176.647 177.300 -0.082 0.000 1.200 60 P CA 0.117 63.190 63.100 -0.045 0.000 0.772 60 P CB 0.518 32.208 31.700 -0.017 0.000 0.855 61 I N 4.602 125.109 120.570 -0.104 0.000 2.307 61 I HA 0.202 4.372 4.170 0.000 0.000 0.287 61 I C -1.513 174.554 176.117 -0.082 0.000 1.054 61 I CA -1.982 59.231 61.300 -0.146 0.000 1.218 61 I CB 1.408 39.251 38.000 -0.261 0.000 1.398 61 I HN 0.253 nan 8.210 nan 0.000 0.475 62 P HA -0.173 nan 4.420 nan 0.000 0.216 62 P C 1.354 178.643 177.300 -0.018 0.000 1.150 62 P CA 1.217 64.299 63.100 -0.030 0.000 0.837 62 P CB 0.125 31.808 31.700 -0.029 0.000 0.786 63 S N -2.588 113.095 115.700 -0.028 0.000 2.607 63 S HA 0.108 4.578 4.470 0.000 0.000 0.224 63 S C 0.951 175.566 174.600 0.025 0.000 0.969 63 S CA 0.369 58.568 58.200 -0.003 0.000 0.927 63 S CB -0.752 62.447 63.200 -0.001 0.000 0.772 63 S HN 0.068 nan 8.310 nan 0.000 0.533 64 M N 2.105 121.716 119.600 0.018 0.000 2.389 64 M HA 0.379 4.859 4.480 0.000 0.000 0.206 64 M C -3.094 173.320 176.300 0.191 0.000 0.976 64 M CA -1.898 53.478 55.300 0.126 0.000 0.648 64 M CB 1.750 34.309 32.600 -0.068 0.000 1.474 64 M HN -0.153 nan 8.290 nan 0.000 0.398 65 P HA 0.154 nan 4.420 nan 0.000 0.267 65 P C 0.934 178.330 177.300 0.159 0.000 1.209 65 P CA 1.105 64.260 63.100 0.092 0.000 0.763 65 P CB 0.696 32.410 31.700 0.024 0.000 0.816 66 G N 1.448 110.320 108.800 0.120 0.000 2.194 66 G HA2 -0.166 3.794 3.960 0.000 0.000 0.236 66 G HA3 -0.166 3.794 3.960 0.000 0.000 0.236 66 G C -0.078 174.902 174.900 0.133 0.000 0.987 66 G CA -0.389 44.792 45.100 0.135 0.000 0.635 66 G HN 0.516 nan 8.290 nan 0.000 0.520 67 Q N 0.444 120.306 119.800 0.103 0.000 2.306 67 Q HA 0.788 5.128 4.340 0.000 0.000 0.265 67 Q C -0.328 175.681 176.000 0.014 0.000 1.022 67 Q CA -0.242 55.600 55.803 0.064 0.000 0.853 67 Q CB 2.010 30.748 28.738 -0.001 0.000 1.327 67 Q HN 0.317 nan 8.270 nan 0.000 0.449 68 S N 0.589 116.303 115.700 0.023 0.000 2.667 68 S HA 0.565 5.035 4.470 0.000 0.000 0.292 68 S C -0.583 173.967 174.600 -0.084 0.000 1.126 68 S CA -0.967 57.204 58.200 -0.048 0.000 0.881 68 S CB 1.605 64.790 63.200 -0.024 0.000 1.132 68 S HN 0.353 nan 8.310 nan 0.000 0.492 69 R N 1.180 121.539 120.500 -0.235 0.000 2.242 69 R HA 0.363 4.703 4.340 0.000 0.000 0.334 69 R C -0.800 175.249 176.300 -0.417 0.000 1.071 69 R CA -0.136 55.724 56.100 -0.399 0.000 0.922 69 R CB -0.055 29.793 30.300 -0.753 0.000 1.023 69 R HN 0.431 nan 8.270 nan 0.000 0.458 70 L N 2.342 123.465 121.223 -0.167 0.000 2.350 70 L HA 0.217 4.557 4.340 0.000 0.000 0.275 70 L C 0.846 177.767 176.870 0.086 0.000 1.099 70 L CA -0.427 54.395 54.840 -0.031 0.000 0.808 70 L CB 1.348 43.415 42.059 0.014 0.000 1.149 70 L HN 0.683 nan 8.230 nan 0.000 0.442 71 S N 1.694 117.482 115.700 0.146 0.000 2.600 71 S HA 0.080 4.550 4.470 0.000 0.000 0.265 71 S C 0.872 175.530 174.600 0.096 0.000 1.325 71 S CA -0.677 57.623 58.200 0.167 0.000 1.002 71 S CB 0.896 64.163 63.200 0.112 0.000 0.921 71 S HN 0.686 nan 8.310 nan 0.000 0.554 72 M N 1.174 120.819 119.600 0.074 0.000 2.144 72 M HA -0.165 4.315 4.480 0.000 0.000 0.260 72 M C 2.092 178.413 176.300 0.035 0.000 1.067 72 M CA 2.180 57.507 55.300 0.045 0.000 1.095 72 M CB -0.865 31.752 32.600 0.029 0.000 1.365 72 M HN 0.960 nan 8.290 nan 0.000 0.406 73 E N -1.194 119.027 120.200 0.035 0.000 2.112 73 E HA -0.204 4.146 4.350 0.000 0.000 0.190 73 E C 1.032 177.655 176.600 0.037 0.000 0.979 73 E CA 1.524 57.941 56.400 0.028 0.000 0.814 73 E CB -0.304 29.408 29.700 0.021 0.000 0.762 73 E HN 0.469 nan 8.360 nan 0.000 0.460 74 D N 0.708 121.135 120.400 0.045 0.000 2.277 74 D HA -0.066 4.574 4.640 0.000 0.000 0.208 74 D C 1.914 178.239 176.300 0.043 0.000 0.962 74 D CA 0.240 54.268 54.000 0.048 0.000 0.865 74 D CB -0.022 40.808 40.800 0.051 0.000 0.939 74 D HN 0.199 nan 8.370 nan 0.000 0.510 75 L N 0.652 121.896 121.223 0.034 0.000 1.994 75 L HA -0.113 4.227 4.340 0.000 0.000 0.208 75 L C 2.059 178.937 176.870 0.013 0.000 1.071 75 L CA 1.530 56.376 54.840 0.010 0.000 0.745 75 L CB -0.658 41.403 42.059 0.004 0.000 0.892 75 L HN -0.006 nan 8.230 nan 0.000 0.431 76 L N -0.227 121.030 121.223 0.056 0.000 2.042 76 L HA -0.253 4.087 4.340 0.000 0.000 0.210 76 L C 2.979 179.950 176.870 0.169 0.000 1.076 76 L CA 1.997 56.930 54.840 0.154 0.000 0.749 76 L CB -1.352 40.773 42.059 0.110 0.000 0.893 76 L HN 0.364 nan 8.230 nan 0.000 0.432 77 K N 0.434 120.894 120.400 0.100 0.000 2.063 77 K HA -0.254 4.066 4.320 0.000 0.000 0.208 77 K C 1.936 178.577 176.600 0.069 0.000 1.048 77 K CA 1.991 58.333 56.287 0.091 0.000 0.928 77 K CB -0.818 31.722 32.500 0.067 0.000 0.713 77 K HN 0.358 nan 8.250 nan 0.000 0.442 78 E N 0.164 120.396 120.200 0.053 0.000 2.072 78 E HA -0.062 4.288 4.350 0.000 0.000 0.190 78 E C 1.962 178.588 176.600 0.044 0.000 0.982 78 E CA 1.204 57.653 56.400 0.082 0.000 0.803 78 E CB -0.246 29.506 29.700 0.086 0.000 0.755 78 E HN 0.226 nan 8.360 nan 0.000 0.453 79 V N 0.301 120.122 119.914 -0.155 0.000 2.287 79 V HA -0.237 3.883 4.120 0.000 0.000 0.248 79 V C 2.279 178.055 176.094 -0.530 0.000 1.053 79 V CA 2.044 64.007 62.300 -0.562 0.000 1.027 79 V CB -1.137 30.119 31.823 -0.944 0.000 0.646 79 V HN 0.520 nan 8.190 nan 0.000 0.447 80 G N -1.010 107.557 108.800 -0.388 0.000 2.446 80 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 80 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 80 G C 1.545 176.369 174.900 -0.128 0.000 1.168 80 G CA 1.017 45.993 45.100 -0.206 0.000 0.771 80 G HN 0.571 nan 8.290 nan 0.000 0.551 81 E N 0.383 120.544 120.200 -0.066 0.000 2.077 81 E HA -0.064 4.286 4.350 0.000 0.000 0.193 81 E C 2.788 179.285 176.600 -0.171 0.000 0.989 81 E CA 0.994 57.323 56.400 -0.118 0.000 0.800 81 E CB -0.218 29.495 29.700 0.022 0.000 0.746 81 E HN 0.355 nan 8.360 nan 0.000 0.452 82 A N 0.913 123.763 122.820 0.051 0.000 1.898 82 A HA -0.158 4.162 4.320 0.000 0.000 0.216 82 A C 2.449 180.089 177.584 0.093 0.000 1.181 82 A CA 2.064 54.201 52.037 0.166 0.000 0.620 82 A CB -1.007 18.253 19.000 0.434 0.000 0.819 82 A HN 0.360 nan 8.150 nan 0.000 0.442 83 R N 0.376 120.908 120.500 0.055 0.000 2.105 83 R HA -0.146 4.194 4.340 0.000 0.000 0.239 83 R C 2.461 178.718 176.300 -0.071 0.000 1.135 83 R CA 2.476 58.579 56.100 0.004 0.000 0.967 83 R CB -1.982 28.240 30.300 -0.130 0.000 0.861 83 R HN 1.065 nan 8.270 nan 0.000 0.442 84 S N -0.966 114.617 115.700 -0.196 0.000 2.481 84 S HA -0.062 4.408 4.470 0.000 0.000 0.231 84 S C 1.437 175.857 174.600 -0.301 0.000 0.996 84 S CA 1.029 59.066 58.200 -0.271 0.000 0.942 84 S CB -0.324 62.647 63.200 -0.381 0.000 0.768 84 S HN 0.674 nan 8.310 nan 0.000 0.520 85 Y N 1.441 121.738 120.300 -0.005 0.000 2.457 85 Y HA 0.480 5.030 4.550 0.000 0.000 0.263 85 Y C 1.922 177.806 175.900 -0.026 0.000 1.164 85 Y CA -0.790 57.297 58.100 -0.020 0.000 1.274 85 Y CB -0.199 38.233 38.460 -0.047 0.000 1.097 85 Y HN 0.397 nan 8.280 nan 0.000 0.523 86 G N -0.179 108.663 108.800 0.070 0.000 2.176 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 86 G C -0.105 174.789 174.900 -0.010 0.000 0.986 86 G CA -0.363 44.756 45.100 0.032 0.000 0.643 86 G HN 0.060 nan 8.290 nan 0.000 0.522 87 I N 0.688 121.237 120.570 -0.035 0.000 2.556 87 I HA 0.265 4.435 4.170 0.000 0.000 0.284 87 I C 1.245 177.266 176.117 -0.160 0.000 1.114 87 I CA 0.563 61.761 61.300 -0.169 0.000 1.418 87 I CB 1.162 38.984 38.000 -0.295 0.000 1.394 87 I HN 0.173 nan 8.210 nan 0.000 0.552 88 K N 3.792 124.070 120.400 -0.202 0.000 2.425 88 K HA 0.357 4.677 4.320 0.000 0.000 0.201 88 K C 0.190 176.729 176.600 -0.101 0.000 1.128 88 K CA 0.089 56.339 56.287 -0.063 0.000 1.000 88 K CB 0.962 33.450 32.500 -0.019 0.000 0.961 88 K HN 0.690 nan 8.250 nan 0.000 0.555 89 A N 1.081 123.684 122.820 -0.360 0.000 2.331 89 A HA 0.718 5.039 4.320 0.000 0.000 0.320 89 A C -1.253 176.005 177.584 -0.543 0.000 1.138 89 A CA -0.462 51.417 52.037 -0.263 0.000 0.790 89 A CB 0.371 19.259 19.000 -0.186 0.000 1.206 89 A HN 0.074 nan 8.150 nan 0.000 0.470 90 F N 1.158 121.047 119.950 -0.102 0.000 2.529 90 F HA 0.580 5.107 4.527 0.000 0.000 0.320 90 F C 0.129 175.812 175.800 -0.194 0.000 1.118 90 F CA -0.395 57.523 58.000 -0.136 0.000 0.915 90 F CB 2.451 41.370 39.000 -0.135 0.000 1.161 90 F HN 0.511 nan 8.300 nan 0.000 0.445 91 M N 4.491 124.014 119.600 -0.128 0.000 2.238 91 M HA 0.565 5.045 4.480 0.000 0.000 0.350 91 M C -1.480 174.566 176.300 -0.423 0.000 1.138 91 M CA -0.476 54.647 55.300 -0.294 0.000 1.040 91 M CB 1.033 33.417 32.600 -0.359 0.000 1.639 91 M HN 0.491 nan 8.290 nan 0.000 0.451 92 L N 5.182 126.121 121.223 -0.473 0.000 2.313 92 L HA 0.574 4.914 4.340 0.000 0.000 0.283 92 L C -1.403 175.141 176.870 -0.544 0.000 1.013 92 L CA -0.536 54.060 54.840 -0.407 0.000 0.816 92 L CB 0.999 42.949 42.059 -0.182 0.000 1.236 92 L HN 0.566 nan 8.230 nan 0.000 0.419 93 F N 3.529 123.446 119.950 -0.056 0.000 2.495 93 F HA 0.594 5.121 4.527 0.000 0.000 0.327 93 F C -2.224 173.603 175.800 0.046 0.000 1.103 93 F CA -2.482 55.539 58.000 0.035 0.000 0.949 93 F CB 1.760 40.812 39.000 0.086 0.000 1.142 93 F HN 0.240 nan 8.300 nan 0.000 0.457 94 P HA 0.361 nan 4.420 nan 0.000 0.298 94 P C -1.169 176.129 177.300 -0.004 0.000 1.314 94 P CA -0.645 62.503 63.100 0.080 0.000 0.854 94 P CB 1.377 33.087 31.700 0.016 0.000 1.019 95 K N 3.082 123.483 120.400 0.003 0.000 2.267 95 K HA 0.449 4.769 4.320 0.000 0.000 0.282 95 K C -0.134 176.436 176.600 -0.050 0.000 1.078 95 K CA -0.583 55.669 56.287 -0.058 0.000 0.903 95 K CB -0.156 32.321 32.500 -0.038 0.000 1.111 95 K HN 0.388 nan 8.250 nan 0.000 0.475 96 V N 1.796 121.631 119.914 -0.133 0.000 2.567 96 V HA 0.440 4.560 4.120 0.000 0.000 0.289 96 V C 0.974 177.029 176.094 -0.065 0.000 1.049 96 V CA -0.612 61.620 62.300 -0.114 0.000 0.969 96 V CB 1.168 32.858 31.823 -0.220 0.000 0.995 96 V HN 0.967 nan 8.190 nan 0.000 0.471 97 D N 1.734 122.112 120.400 -0.037 0.000 2.525 97 D HA 0.314 4.954 4.640 0.000 0.000 0.235 97 D C 1.134 177.419 176.300 -0.025 0.000 1.137 97 D CA 0.461 54.443 54.000 -0.029 0.000 0.868 97 D CB 0.125 40.911 40.800 -0.024 0.000 1.180 97 D HN 0.959 nan 8.370 nan 0.000 0.465 98 D N -0.017 120.370 120.400 -0.022 0.000 2.263 98 D HA 0.104 4.744 4.640 0.000 0.000 0.208 98 D C 2.165 178.462 176.300 -0.005 0.000 0.971 98 D CA 2.060 56.051 54.000 -0.015 0.000 0.867 98 D CB -0.818 39.974 40.800 -0.013 0.000 0.929 98 D HN 0.897 nan 8.370 nan 0.000 0.492 99 E N -0.170 120.026 120.200 -0.006 0.000 2.204 99 E HA 0.112 4.462 4.350 0.000 0.000 0.195 99 E C 2.015 178.618 176.600 0.005 0.000 0.990 99 E CA 1.052 57.451 56.400 -0.002 0.000 0.821 99 E CB -0.643 29.054 29.700 -0.005 0.000 0.750 99 E HN 0.714 nan 8.360 nan 0.000 0.477 100 L N -0.698 120.531 121.223 0.009 0.000 2.607 100 L HA 0.201 4.541 4.340 0.000 0.000 0.228 100 L C 0.908 177.804 176.870 0.042 0.000 1.123 100 L CA -0.142 54.712 54.840 0.023 0.000 0.890 100 L CB 0.387 42.467 42.059 0.035 0.000 1.103 100 L HN 0.036 nan 8.230 nan 0.000 0.468 101 K N 0.843 121.264 120.400 0.035 0.000 2.219 101 K HA 0.342 4.662 4.320 0.000 0.000 0.258 101 K C 0.304 176.931 176.600 0.045 0.000 1.008 101 K CA 0.077 56.395 56.287 0.053 0.000 0.928 101 K CB 1.135 33.656 32.500 0.034 0.000 0.983 101 K HN 0.122 nan 8.250 nan 0.000 0.484 102 S N -1.125 114.609 115.700 0.056 0.000 2.636 102 S HA 0.164 4.634 4.470 0.000 0.000 0.268 102 S C 0.546 175.177 174.600 0.052 0.000 1.159 102 S CA -0.978 57.247 58.200 0.042 0.000 0.815 102 S CB 0.772 63.986 63.200 0.024 0.000 1.130 102 S HN 0.130 nan 8.310 nan 0.000 0.471 103 V N 1.160 121.100 119.914 0.045 0.000 2.379 103 V HA -0.077 4.043 4.120 0.000 0.000 0.245 103 V C 2.295 178.420 176.094 0.051 0.000 1.044 103 V CA 1.642 63.971 62.300 0.049 0.000 1.036 103 V CB -0.778 31.068 31.823 0.038 0.000 0.664 103 V HN 0.807 nan 8.190 nan 0.000 0.453 104 M N -0.886 118.742 119.600 0.047 0.000 2.492 104 M HA 0.243 4.723 4.480 0.000 0.000 0.262 104 M C 1.472 177.807 176.300 0.059 0.000 1.090 104 M CA 1.073 56.410 55.300 0.061 0.000 1.110 104 M CB -0.975 31.669 32.600 0.073 0.000 1.407 104 M HN 0.524 nan 8.290 nan 0.000 0.470 105 A N 0.371 123.209 122.820 0.030 0.000 2.930 105 A HA -0.223 4.097 4.320 0.000 0.000 0.273 105 A C 1.013 178.484 177.584 -0.188 0.000 1.435 105 A CA 1.057 53.092 52.037 -0.003 0.000 0.780 105 A CB -2.179 16.848 19.000 0.044 0.000 1.034 105 A HN 0.469 nan 8.150 nan 0.000 0.562 106 E N 0.050 120.098 120.200 -0.253 0.000 2.086 106 E HA -0.204 4.146 4.350 0.000 0.000 0.200 106 E C 1.583 177.661 176.600 -0.871 0.000 1.012 106 E CA 1.657 57.651 56.400 -0.677 0.000 0.812 106 E CB -0.168 29.313 29.700 -0.366 0.000 0.743 106 E HN 0.875 nan 8.360 nan 0.000 0.453 107 E N 0.355 120.300 120.200 -0.425 0.000 2.396 107 E HA -0.142 4.208 4.350 0.000 0.000 0.200 107 E C 1.527 177.760 176.600 -0.610 0.000 1.023 107 E CA 1.072 57.291 56.400 -0.302 0.000 0.857 107 E CB -0.251 29.483 29.700 0.058 0.000 0.775 107 E HN 0.286 nan 8.360 nan 0.000 0.525 108 S N -0.643 114.463 115.700 -0.989 0.000 2.423 108 S HA -0.180 4.290 4.470 0.000 0.000 0.231 108 S C 1.436 175.764 174.600 -0.453 0.000 1.014 108 S CA 0.940 58.428 58.200 -1.187 0.000 0.965 108 S CB -0.629 62.085 63.200 -0.811 0.000 0.785 108 S HN 0.550 nan 8.310 nan 0.000 0.495 109 Y N 0.355 120.488 120.300 -0.278 0.000 2.660 109 Y HA 0.539 5.089 4.550 0.000 0.000 0.254 109 Y C 0.017 175.855 175.900 -0.103 0.000 1.176 109 Y CA -1.737 56.266 58.100 -0.161 0.000 1.195 109 Y CB -0.875 37.501 38.460 -0.139 0.000 1.190 109 Y HN 0.088 nan 8.280 nan 0.000 0.535 110 N N 4.792 123.400 118.700 -0.152 0.000 2.416 110 N HA 0.087 4.827 4.740 0.000 0.000 0.265 110 N C -1.638 173.868 175.510 -0.007 0.000 1.195 110 N CA -2.230 50.779 53.050 -0.068 0.000 0.943 110 N CB 1.150 39.581 38.487 -0.093 0.000 1.115 110 N HN 0.166 nan 8.380 nan 0.000 0.481 111 P HA 0.002 nan 4.420 nan 0.000 0.234 111 P C -0.453 176.857 177.300 0.016 0.000 1.167 111 P CA 0.816 63.928 63.100 0.020 0.000 0.763 111 P CB 0.464 32.178 31.700 0.023 0.000 0.835 112 D N -0.407 120.001 120.400 0.013 0.000 2.368 112 D HA 0.146 4.787 4.640 0.000 0.000 0.218 112 D C 1.337 177.648 176.300 0.019 0.000 1.112 112 D CA 0.053 54.061 54.000 0.013 0.000 0.834 112 D CB 0.201 41.006 40.800 0.008 0.000 0.953 112 D HN 0.104 nan 8.370 nan 0.000 0.505 113 G N 0.691 109.508 108.800 0.029 0.000 2.653 113 G HA2 0.187 4.147 3.960 0.000 0.000 0.265 113 G HA3 0.187 4.147 3.960 0.000 0.000 0.265 113 G C 0.963 175.902 174.900 0.065 0.000 1.237 113 G CA -0.514 44.620 45.100 0.057 0.000 0.946 113 G HN 0.096 nan 8.290 nan 0.000 0.522 114 L N -0.102 121.171 121.223 0.084 0.000 2.027 114 L HA 0.015 4.355 4.340 0.000 0.000 0.206 114 L C 2.491 179.403 176.870 0.069 0.000 1.074 114 L CA 1.578 56.458 54.840 0.066 0.000 0.745 114 L CB -0.718 41.378 42.059 0.062 0.000 0.898 114 L HN 0.456 nan 8.230 nan 0.000 0.433 115 L N -0.079 121.204 121.223 0.101 0.000 2.005 115 L HA -0.029 4.311 4.340 0.000 0.000 0.207 115 L C -0.462 176.441 176.870 0.055 0.000 1.072 115 L CA 1.867 56.759 54.840 0.086 0.000 0.744 115 L CB -1.773 40.367 42.059 0.135 0.000 0.895 115 L HN 0.147 nan 8.230 nan 0.000 0.433 116 P HA -0.190 nan 4.420 nan 0.000 0.215 116 P C 1.567 178.881 177.300 0.024 0.000 1.157 116 P CA 1.673 64.793 63.100 0.033 0.000 0.874 116 P CB -0.085 31.634 31.700 0.031 0.000 0.790 117 R N -0.634 119.882 120.500 0.026 0.000 2.103 117 R HA -0.150 4.190 4.340 0.000 0.000 0.242 117 R C 2.283 178.591 176.300 0.014 0.000 1.142 117 R CA 1.751 57.861 56.100 0.017 0.000 0.960 117 R CB -1.041 29.271 30.300 0.019 0.000 0.858 117 R HN 0.157 nan 8.270 nan 0.000 0.439 118 A N 0.790 123.621 122.820 0.019 0.000 1.877 118 A HA -0.146 4.174 4.320 0.000 0.000 0.216 118 A C 2.121 179.707 177.584 0.002 0.000 1.186 118 A CA 1.282 53.326 52.037 0.012 0.000 0.620 118 A CB -0.442 18.567 19.000 0.015 0.000 0.822 118 A HN 0.199 nan 8.150 nan 0.000 0.443 119 I N -0.711 119.861 120.570 0.003 0.000 2.179 119 I HA -0.319 3.851 4.170 0.000 0.000 0.242 119 I C 2.784 178.903 176.117 0.003 0.000 1.088 119 I CA 1.656 62.956 61.300 0.000 0.000 1.357 119 I CB -0.357 37.645 38.000 0.003 0.000 1.051 119 I HN 0.328 nan 8.210 nan 0.000 0.409 120 M N 0.248 119.849 119.600 0.003 0.000 2.082 120 M HA -0.258 4.222 4.480 0.000 0.000 0.258 120 M C 2.563 178.857 176.300 -0.009 0.000 1.069 120 M CA 2.214 57.513 55.300 -0.002 0.000 1.102 120 M CB -0.580 32.019 32.600 -0.002 0.000 1.336 120 M HN 0.378 nan 8.290 nan 0.000 0.404 121 A N 0.344 123.158 122.820 -0.009 0.000 1.877 121 A HA -0.134 4.186 4.320 0.000 0.000 0.216 121 A C 2.097 179.668 177.584 -0.021 0.000 1.186 121 A CA 1.405 53.430 52.037 -0.020 0.000 0.620 121 A CB -0.965 18.026 19.000 -0.013 0.000 0.822 121 A HN 0.451 nan 8.150 nan 0.000 0.443 122 L N -1.171 120.058 121.223 0.009 0.000 2.083 122 L HA -0.199 4.141 4.340 0.000 0.000 0.209 122 L C 2.611 179.528 176.870 0.079 0.000 1.083 122 L CA 1.786 56.666 54.840 0.068 0.000 0.752 122 L CB -0.298 41.780 42.059 0.032 0.000 0.899 122 L HN 0.283 nan 8.230 nan 0.000 0.433 123 K N 0.054 120.473 120.400 0.032 0.000 2.148 123 K HA -0.190 4.130 4.320 0.000 0.000 0.204 123 K C 2.005 178.599 176.600 -0.009 0.000 1.050 123 K CA 1.094 57.397 56.287 0.027 0.000 0.942 123 K CB -0.019 32.489 32.500 0.015 0.000 0.724 123 K HN 0.214 nan 8.250 nan 0.000 0.446 124 E N -0.843 119.332 120.200 -0.042 0.000 2.072 124 E HA -0.143 4.207 4.350 0.000 0.000 0.191 124 E C 1.548 178.057 176.600 -0.150 0.000 0.985 124 E CA 1.120 57.474 56.400 -0.077 0.000 0.801 124 E CB -0.021 29.635 29.700 -0.074 0.000 0.750 124 E HN 0.361 nan 8.360 nan 0.000 0.452 125 A N -0.169 122.499 122.820 -0.253 0.000 2.072 125 A HA 0.043 4.363 4.320 0.000 0.000 0.216 125 A C 0.309 177.383 177.584 -0.850 0.000 1.156 125 A CA 0.383 52.078 52.037 -0.571 0.000 0.701 125 A CB 0.176 18.734 19.000 -0.738 0.000 0.816 125 A HN 0.196 nan 8.150 nan 0.000 0.458 126 F N -1.311 118.605 119.950 -0.057 0.000 2.769 126 F HA 0.362 4.889 4.527 0.000 0.000 0.358 126 F C -2.292 173.487 175.800 -0.035 0.000 1.285 126 F CA -2.088 55.881 58.000 -0.051 0.000 1.199 126 F CB 1.336 40.286 39.000 -0.082 0.000 1.558 126 F HN -0.037 nan 8.300 nan 0.000 0.583 127 P HA -0.139 nan 4.420 nan 0.000 0.225 127 P C 0.887 178.228 177.300 0.069 0.000 1.148 127 P CA 1.353 64.487 63.100 0.057 0.000 0.779 127 P CB 0.220 31.934 31.700 0.024 0.000 0.780 128 D N -1.510 118.947 120.400 0.095 0.000 2.431 128 D HA 0.004 4.644 4.640 0.000 0.000 0.213 128 D C 0.464 176.816 176.300 0.086 0.000 1.130 128 D CA -0.066 53.980 54.000 0.077 0.000 0.834 128 D CB -0.493 40.347 40.800 0.067 0.000 0.985 128 D HN 0.018 nan 8.370 nan 0.000 0.504 129 V N -1.111 118.867 119.914 0.107 0.000 2.834 129 V HA 0.376 4.496 4.120 0.000 0.000 0.301 129 V C 0.125 176.284 176.094 0.108 0.000 1.066 129 V CA -1.133 61.238 62.300 0.118 0.000 1.052 129 V CB 1.259 33.129 31.823 0.079 0.000 1.021 129 V HN -0.011 nan 8.190 nan 0.000 0.480 130 L N 4.179 125.482 121.223 0.134 0.000 2.260 130 L HA 0.508 4.848 4.340 0.000 0.000 0.289 130 L C -0.294 176.644 176.870 0.114 0.000 1.057 130 L CA 0.042 54.933 54.840 0.085 0.000 0.811 130 L CB 0.436 42.518 42.059 0.038 0.000 1.184 130 L HN 0.653 nan 8.230 nan 0.000 0.429 131 L N 6.174 127.434 121.223 0.061 0.000 2.287 131 L HA 0.412 4.752 4.340 0.000 0.000 0.287 131 L C -0.946 175.922 176.870 -0.003 0.000 1.022 131 L CA -0.829 54.033 54.840 0.037 0.000 0.814 131 L CB 1.372 43.441 42.059 0.016 0.000 1.217 131 L HN 0.379 nan 8.230 nan 0.000 0.420 132 L N 3.730 124.933 121.223 -0.033 0.000 2.272 132 L HA 0.633 4.973 4.340 0.000 0.000 0.289 132 L C 0.252 177.062 176.870 -0.101 0.000 1.032 132 L CA -0.005 54.798 54.840 -0.061 0.000 0.810 132 L CB 1.504 43.511 42.059 -0.086 0.000 1.205 132 L HN 0.640 nan 8.230 nan 0.000 0.422 133 A N 2.190 124.974 122.820 -0.060 0.000 2.330 133 A HA 0.568 4.888 4.320 0.000 0.000 0.327 133 A C -0.653 176.923 177.584 -0.013 0.000 1.155 133 A CA -0.614 51.384 52.037 -0.064 0.000 0.803 133 A CB 0.700 19.690 19.000 -0.017 0.000 1.208 133 A HN 0.674 nan 8.150 nan 0.000 0.477 134 D N 1.082 121.476 120.400 -0.010 0.000 2.345 134 D HA 0.400 5.040 4.640 0.000 0.000 0.247 134 D C -0.689 175.674 176.300 0.106 0.000 1.108 134 D CA 0.434 54.492 54.000 0.097 0.000 0.894 134 D CB 0.948 41.898 40.800 0.251 0.000 1.203 134 D HN 0.183 nan 8.370 nan 0.000 0.430 135 V N 2.877 122.839 119.914 0.079 0.000 2.378 135 V HA 0.824 4.944 4.120 0.000 0.000 0.288 135 V C -0.233 175.885 176.094 0.039 0.000 1.016 135 V CA -0.089 62.248 62.300 0.062 0.000 0.840 135 V CB 0.452 32.300 31.823 0.042 0.000 0.994 135 V HN 0.846 nan 8.190 nan 0.000 0.431 136 A N 4.345 127.208 122.820 0.072 0.000 2.602 136 A HA 0.458 4.778 4.320 0.000 0.000 0.301 136 A C -0.415 177.252 177.584 0.138 0.000 0.972 136 A CA -0.590 51.483 52.037 0.061 0.000 0.704 136 A CB 0.432 19.440 19.000 0.013 0.000 1.264 136 A HN 0.605 nan 8.150 nan 0.000 0.410 137 L N 1.016 122.310 121.223 0.118 0.000 2.509 137 L HA 0.062 4.402 4.340 0.000 0.000 0.222 137 L C 1.912 178.918 176.870 0.227 0.000 1.123 137 L CA 0.873 55.818 54.840 0.175 0.000 0.856 137 L CB -0.325 41.796 42.059 0.102 0.000 0.985 137 L HN 0.941 nan 8.230 nan 0.000 0.456 138 D N 0.492 120.988 120.400 0.161 0.000 2.221 138 D HA -0.160 4.480 4.640 0.000 0.000 0.204 138 D C -0.837 175.511 176.300 0.079 0.000 0.982 138 D CA 0.832 54.901 54.000 0.116 0.000 0.857 138 D CB -1.505 39.340 40.800 0.076 0.000 0.934 138 D HN 0.263 nan 8.370 nan 0.000 0.475 139 P HA -0.051 nan 4.420 nan 0.000 0.229 139 P C 0.627 177.741 177.300 -0.310 0.000 1.160 139 P CA 0.916 63.924 63.100 -0.152 0.000 0.777 139 P CB -0.234 31.318 31.700 -0.247 0.000 0.814 140 Y N -2.363 117.955 120.300 0.029 0.000 2.444 140 Y HA 0.271 4.821 4.550 0.000 0.000 0.249 140 Y C 1.169 177.076 175.900 0.011 0.000 1.134 140 Y CA -0.259 57.847 58.100 0.010 0.000 1.261 140 Y CB 0.142 38.599 38.460 -0.006 0.000 1.143 140 Y HN -0.210 nan 8.280 nan 0.000 0.523 141 S N 0.656 116.445 115.700 0.149 0.000 2.489 141 S HA 0.104 4.574 4.470 0.000 0.000 0.277 141 S C 1.258 175.905 174.600 0.078 0.000 1.230 141 S CA -0.130 58.138 58.200 0.114 0.000 1.053 141 S CB 0.582 63.857 63.200 0.124 0.000 0.955 141 S HN 0.398 nan 8.310 nan 0.000 0.488 142 S N 5.246 120.990 115.700 0.072 0.000 2.603 142 S HA 0.025 4.495 4.470 0.000 0.000 0.229 142 S C 1.341 175.984 174.600 0.072 0.000 0.972 142 S CA 0.235 58.469 58.200 0.058 0.000 0.935 142 S CB -0.173 63.056 63.200 0.048 0.000 0.769 142 S HN 0.745 nan 8.310 nan 0.000 0.536 143 M N 0.252 119.914 119.600 0.103 0.000 2.514 143 M HA 0.299 4.779 4.480 0.000 0.000 0.258 143 M C 1.655 178.024 176.300 0.115 0.000 1.159 143 M CA 0.914 56.306 55.300 0.154 0.000 1.116 143 M CB -0.885 31.863 32.600 0.247 0.000 1.333 143 M HN 0.576 nan 8.290 nan 0.000 0.487 144 G N 1.481 110.318 108.800 0.063 0.000 2.137 144 G HA2 -0.189 3.771 3.960 0.000 0.000 0.237 144 G HA3 -0.189 3.771 3.960 0.000 0.000 0.237 144 G C -0.103 174.722 174.900 -0.126 0.000 1.002 144 G CA 0.002 45.084 45.100 -0.030 0.000 0.702 144 G HN 0.533 nan 8.290 nan 0.000 0.515 145 H N -0.370 118.760 119.070 0.101 0.000 2.529 145 H HA 0.328 4.884 4.556 0.000 0.000 0.348 145 H C 0.524 175.901 175.328 0.082 0.000 1.152 145 H CA -0.417 55.715 56.048 0.139 0.000 1.202 145 H CB 1.782 31.618 29.762 0.124 0.000 1.562 145 H HN 0.062 nan 8.280 nan 0.000 0.515 146 D N 1.540 122.063 120.400 0.204 0.000 2.310 146 D HA 0.027 4.667 4.640 0.000 0.000 0.212 146 D C 1.215 177.496 176.300 -0.032 0.000 0.965 146 D CA 0.732 54.775 54.000 0.071 0.000 0.879 146 D CB 0.416 41.271 40.800 0.091 0.000 0.921 146 D HN 0.615 nan 8.370 nan 0.000 0.510 147 G N -0.931 107.803 108.800 -0.111 0.000 2.816 147 G HA2 0.490 4.450 3.960 0.000 0.000 0.288 147 G HA3 0.490 4.450 3.960 0.000 0.000 0.288 147 G C -0.806 174.067 174.900 -0.045 0.000 1.334 147 G CA -0.595 44.442 45.100 -0.105 0.000 0.978 147 G HN -0.068 nan 8.290 nan 0.000 0.493 148 V N -0.004 119.890 119.914 -0.033 0.000 2.637 148 V HA 0.242 4.362 4.120 0.000 0.000 0.296 148 V C 0.270 176.338 176.094 -0.043 0.000 1.046 148 V CA -0.254 62.041 62.300 -0.008 0.000 1.066 148 V CB 1.274 33.102 31.823 0.009 0.000 0.968 148 V HN 0.407 nan 8.190 nan 0.000 0.483 149 V N 3.857 123.754 119.914 -0.028 0.000 2.394 149 V HA 0.215 4.335 4.120 0.000 0.000 0.282 149 V C 0.067 176.144 176.094 -0.029 0.000 1.031 149 V CA -0.628 61.639 62.300 -0.056 0.000 0.881 149 V CB 1.543 33.331 31.823 -0.059 0.000 0.982 149 V HN 0.990 nan 8.190 nan 0.000 0.451 150 D N 4.145 124.523 120.400 -0.036 0.000 2.383 150 D HA 0.359 4.999 4.640 0.000 0.000 0.252 150 D C 1.252 177.545 176.300 -0.012 0.000 1.166 150 D CA 0.778 54.765 54.000 -0.020 0.000 0.879 150 D CB 1.563 42.350 40.800 -0.022 0.000 1.164 150 D HN 0.728 nan 8.370 nan 0.000 0.462 151 E N 2.604 122.802 120.200 -0.004 0.000 2.058 151 E HA -0.251 4.099 4.350 0.000 0.000 0.194 151 E C 2.078 178.678 176.600 0.001 0.000 0.997 151 E CA 2.342 58.744 56.400 0.002 0.000 0.801 151 E CB -1.469 28.234 29.700 0.005 0.000 0.746 151 E HN 0.716 nan 8.360 nan 0.000 0.450 152 Q N 0.096 119.896 119.800 -0.001 0.000 2.083 152 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 152 Q C 2.563 178.563 176.000 -0.001 0.000 0.969 152 Q CA 2.562 58.365 55.803 -0.000 0.000 0.838 152 Q CB -0.616 28.121 28.738 -0.001 0.000 0.900 152 Q HN 0.972 nan 8.270 nan 0.000 0.436 153 S N -2.546 113.151 115.700 -0.005 0.000 2.456 153 S HA 0.386 4.856 4.470 0.000 0.000 0.224 153 S C 2.050 176.645 174.600 -0.008 0.000 1.035 153 S CA 1.386 59.582 58.200 -0.006 0.000 0.940 153 S CB 0.258 63.453 63.200 -0.008 0.000 0.799 153 S HN 1.834 nan 8.310 nan 0.000 0.508 154 G N 0.604 109.394 108.800 -0.016 0.000 2.199 154 G HA2 -0.146 3.814 3.960 0.000 0.000 0.254 154 G HA3 -0.146 3.814 3.960 0.000 0.000 0.254 154 G C 0.275 175.143 174.900 -0.054 0.000 0.982 154 G CA 0.547 45.630 45.100 -0.028 0.000 0.632 154 G HN 1.137 nan 8.290 nan 0.000 0.529 155 K N 0.179 120.555 120.400 -0.041 0.000 2.326 155 K HA 0.698 5.018 4.320 0.000 0.000 0.275 155 K C 0.273 176.825 176.600 -0.079 0.000 1.018 155 K CA 0.088 56.349 56.287 -0.043 0.000 0.962 155 K CB 0.413 32.901 32.500 -0.020 0.000 0.953 155 K HN 0.610 nan 8.250 nan 0.000 0.475 156 I N 2.482 122.991 120.570 -0.102 0.000 2.329 156 I HA 0.045 4.215 4.170 0.000 0.000 0.295 156 I C 0.562 176.607 176.117 -0.121 0.000 1.109 156 I CA -0.283 60.921 61.300 -0.161 0.000 1.297 156 I CB 0.945 38.765 38.000 -0.300 0.000 1.433 156 I HN 0.430 nan 8.210 nan 0.000 0.509 157 V N 7.096 126.958 119.914 -0.088 0.000 2.446 157 V HA 0.084 4.204 4.120 0.000 0.000 0.276 157 V C 1.280 177.338 176.094 -0.060 0.000 1.030 157 V CA 0.229 62.494 62.300 -0.058 0.000 1.033 157 V CB 0.433 32.233 31.823 -0.039 0.000 0.993 157 V HN 0.891 nan 8.190 nan 0.000 0.477 158 N N 4.787 123.457 118.700 -0.050 0.000 2.028 158 N HA -0.131 4.609 4.740 0.000 0.000 0.194 158 N C 1.204 176.697 175.510 -0.029 0.000 1.050 158 N CA 2.363 55.385 53.050 -0.046 0.000 0.848 158 N CB 0.020 38.491 38.487 -0.027 0.000 1.038 158 N HN 0.863 nan 8.380 nan 0.000 0.423 159 D N -0.062 120.327 120.400 -0.018 0.000 2.117 159 D HA -0.113 4.527 4.640 0.000 0.000 0.198 159 D C 1.899 178.203 176.300 0.007 0.000 0.982 159 D CA 0.414 54.410 54.000 -0.006 0.000 0.828 159 D CB -0.495 40.298 40.800 -0.012 0.000 0.967 159 D HN 0.227 nan 8.370 nan 0.000 0.464 160 L N 0.882 122.102 121.223 -0.005 0.000 2.042 160 L HA -0.163 4.177 4.340 0.000 0.000 0.210 160 L C 2.101 179.003 176.870 0.053 0.000 1.076 160 L CA 1.740 56.588 54.840 0.013 0.000 0.749 160 L CB -0.961 41.094 42.059 -0.006 0.000 0.893 160 L HN -0.022 nan 8.230 nan 0.000 0.432 161 T N -1.396 113.165 114.554 0.012 0.000 2.720 161 T HA -0.181 4.169 4.350 0.000 0.000 0.268 161 T C 1.981 176.691 174.700 0.017 0.000 1.037 161 T CA 1.600 63.702 62.100 0.003 0.000 1.144 161 T CB -0.409 68.428 68.868 -0.052 0.000 0.864 161 T HN 0.197 nan 8.240 nan 0.000 0.444 162 V N 1.176 121.102 119.914 0.019 0.000 2.343 162 V HA -0.221 3.899 4.120 0.000 0.000 0.247 162 V C 2.371 178.487 176.094 0.036 0.000 1.051 162 V CA 1.727 64.038 62.300 0.019 0.000 1.036 162 V CB -0.703 31.129 31.823 0.016 0.000 0.654 162 V HN 0.658 nan 8.190 nan 0.000 0.451 163 H N -0.095 118.951 119.070 -0.040 0.000 2.353 163 H HA -0.207 4.349 4.556 0.000 0.000 0.298 163 H C 2.360 177.642 175.328 -0.076 0.000 1.103 163 H CA 2.016 58.030 56.048 -0.058 0.000 1.293 163 H CB 0.258 29.987 29.762 -0.055 0.000 1.372 163 H HN 0.421 nan 8.280 nan 0.000 0.501 164 Q N 0.515 120.291 119.800 -0.039 0.000 2.083 164 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 164 Q C 2.901 178.864 176.000 -0.062 0.000 0.969 164 Q CA 0.645 56.411 55.803 -0.061 0.000 0.838 164 Q CB -0.306 28.480 28.738 0.080 0.000 0.900 164 Q HN 0.533 nan 8.270 nan 0.000 0.436 165 L N -0.116 121.086 121.223 -0.034 0.000 2.083 165 L HA -0.207 4.133 4.340 0.000 0.000 0.209 165 L C 2.642 179.479 176.870 -0.055 0.000 1.083 165 L CA 0.849 55.673 54.840 -0.025 0.000 0.752 165 L CB -0.685 41.368 42.059 -0.011 0.000 0.899 165 L HN 0.238 nan 8.230 nan 0.000 0.433 166 C N 0.083 119.326 119.300 -0.094 0.000 2.429 166 C HA -0.146 4.314 4.460 0.000 0.000 0.277 166 C C 2.846 177.746 174.990 -0.151 0.000 1.262 166 C CA 0.684 59.636 59.018 -0.110 0.000 1.733 166 C CB -0.674 26.991 27.740 -0.125 0.000 2.010 166 C HN 0.436 nan 8.230 nan 0.000 0.483 167 K N 0.312 120.562 120.400 -0.251 0.000 2.057 167 K HA -0.227 4.093 4.320 0.000 0.000 0.207 167 K C 2.227 178.766 176.600 -0.102 0.000 1.049 167 K CA 1.360 57.465 56.287 -0.303 0.000 0.931 167 K CB -0.383 31.685 32.500 -0.719 0.000 0.714 167 K HN 0.583 nan 8.250 nan 0.000 0.440 168 Q N 0.610 120.396 119.800 -0.022 0.000 2.061 168 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 168 Q C 2.052 178.049 176.000 -0.004 0.000 0.984 168 Q CA 1.691 57.502 55.803 0.014 0.000 0.846 168 Q CB -0.110 28.624 28.738 -0.006 0.000 0.902 168 Q HN 0.334 nan 8.270 nan 0.000 0.421 169 A N 0.730 123.539 122.820 -0.018 0.000 1.877 169 A HA -0.173 4.147 4.320 0.000 0.000 0.216 169 A C 1.994 179.570 177.584 -0.014 0.000 1.186 169 A CA 1.404 53.436 52.037 -0.009 0.000 0.620 169 A CB -0.713 18.281 19.000 -0.011 0.000 0.822 169 A HN 0.483 nan 8.150 nan 0.000 0.443 170 I N -0.204 120.348 120.570 -0.031 0.000 2.208 170 I HA -0.252 3.918 4.170 0.000 0.000 0.245 170 I C 2.533 178.641 176.117 -0.015 0.000 1.097 170 I CA 1.812 63.094 61.300 -0.030 0.000 1.363 170 I CB -0.589 37.380 38.000 -0.052 0.000 1.051 170 I HN 0.278 nan 8.210 nan 0.000 0.413 171 T N 1.139 115.690 114.554 -0.006 0.000 2.777 171 T HA -0.074 4.276 4.350 0.000 0.000 0.266 171 T C 1.942 176.649 174.700 0.011 0.000 1.040 171 T CA 1.129 63.235 62.100 0.010 0.000 1.141 171 T CB -0.290 68.596 68.868 0.031 0.000 0.868 171 T HN 0.233 nan 8.240 nan 0.000 0.444 172 L N 0.818 122.047 121.223 0.011 0.000 2.046 172 L HA -0.058 4.282 4.340 0.000 0.000 0.208 172 L C 3.087 179.962 176.870 0.008 0.000 1.077 172 L CA 1.228 56.076 54.840 0.014 0.000 0.747 172 L CB -0.708 41.362 42.059 0.018 0.000 0.896 172 L HN 0.241 nan 8.230 nan 0.000 0.432 173 A N 0.030 122.852 122.820 0.004 0.000 1.877 173 A HA -0.190 4.130 4.320 0.000 0.000 0.216 173 A C 2.401 179.985 177.584 0.001 0.000 1.186 173 A CA 1.383 53.421 52.037 0.001 0.000 0.620 173 A CB -0.482 18.516 19.000 -0.002 0.000 0.822 173 A HN 0.294 nan 8.150 nan 0.000 0.443 174 R N -0.618 119.882 120.500 -0.000 0.000 2.120 174 R HA -0.091 4.249 4.340 0.000 0.000 0.234 174 R C 2.329 178.631 176.300 0.003 0.000 1.123 174 R CA 1.120 57.219 56.100 -0.000 0.000 0.975 174 R CB -0.430 29.869 30.300 -0.002 0.000 0.866 174 R HN 0.527 nan 8.270 nan 0.000 0.446 175 A N -0.074 122.749 122.820 0.005 0.000 2.067 175 A HA 0.054 4.374 4.320 0.000 0.000 0.219 175 A C 1.445 179.033 177.584 0.005 0.000 1.158 175 A CA 1.444 53.485 52.037 0.007 0.000 0.661 175 A CB -0.021 18.986 19.000 0.011 0.000 0.801 175 A HN 0.483 nan 8.150 nan 0.000 0.452 176 G N -2.702 106.101 108.800 0.005 0.000 2.147 176 G HA2 0.277 4.237 3.960 0.000 0.000 0.128 176 G HA3 0.277 4.237 3.960 0.000 0.000 0.128 176 G C 0.176 175.080 174.900 0.007 0.000 1.026 176 G CA 0.005 45.109 45.100 0.006 0.000 0.693 176 G HN 1.362 nan 8.290 nan 0.000 0.499 177 A N 0.214 123.037 122.820 0.005 0.000 2.440 177 A HA 0.566 4.886 4.320 0.000 0.000 0.251 177 A C 1.155 178.742 177.584 0.005 0.000 1.089 177 A CA 0.670 52.709 52.037 0.004 0.000 0.779 177 A CB 0.346 19.347 19.000 0.001 0.000 1.022 177 A HN 0.226 nan 8.150 nan 0.000 0.492 178 D N 1.527 121.931 120.400 0.006 0.000 2.162 178 D HA 0.018 4.658 4.640 0.000 0.000 0.203 178 D C 0.264 176.565 176.300 0.001 0.000 0.967 178 D CA 1.348 55.352 54.000 0.006 0.000 0.840 178 D CB 0.131 40.936 40.800 0.009 0.000 0.972 178 D HN 0.603 nan 8.370 nan 0.000 0.482 179 M N 0.966 120.565 119.600 -0.001 0.000 2.457 179 M HA 0.267 4.748 4.480 0.000 0.000 0.300 179 M C -0.600 175.705 176.300 0.007 0.000 1.141 179 M CA -0.918 54.382 55.300 0.000 0.000 0.901 179 M CB 3.321 35.916 32.600 -0.009 0.000 1.687 179 M HN -0.305 nan 8.290 nan 0.000 0.449 180 V N -0.603 119.323 119.914 0.019 0.000 2.612 180 V HA 0.633 4.753 4.120 0.000 0.000 0.301 180 V C -0.630 175.504 176.094 0.067 0.000 1.046 180 V CA -0.529 61.792 62.300 0.035 0.000 0.946 180 V CB 1.476 33.317 31.823 0.030 0.000 1.003 180 V HN 1.021 nan 8.190 nan 0.000 0.459 181 C N 4.821 124.187 119.300 0.109 0.000 2.647 181 C HA 0.494 4.954 4.460 0.000 0.000 0.273 181 C C -2.658 172.483 174.990 0.252 0.000 1.088 181 C CA -1.106 58.051 59.018 0.233 0.000 1.529 181 C CB 0.085 28.020 27.740 0.325 0.000 1.810 181 C HN 0.758 nan 8.230 nan 0.000 0.422 182 P HA 0.090 nan 4.420 nan 0.000 0.269 182 P C 0.736 178.044 177.300 0.013 0.000 1.263 182 P CA 0.732 63.887 63.100 0.091 0.000 0.813 182 P CB 0.458 32.210 31.700 0.087 0.000 0.868 183 S N 1.087 116.590 115.700 -0.327 0.000 2.582 183 S HA 0.017 4.487 4.470 0.000 0.000 0.234 183 S C 0.965 175.368 174.600 -0.329 0.000 0.961 183 S CA -0.318 57.394 58.200 -0.814 0.000 0.953 183 S CB -0.422 62.048 63.200 -1.215 0.000 0.800 183 S HN 0.373 nan 8.310 nan 0.000 0.471 184 D N 0.706 121.033 120.400 -0.121 0.000 2.333 184 D HA -0.029 4.611 4.640 0.000 0.000 0.208 184 D C 0.798 177.135 176.300 0.062 0.000 0.984 184 D CA 0.075 54.059 54.000 -0.027 0.000 0.873 184 D CB -0.373 40.406 40.800 -0.034 0.000 0.935 184 D HN 0.246 nan 8.370 nan 0.000 0.521 185 M N 0.188 119.822 119.600 0.057 0.000 2.393 185 M HA -0.164 4.316 4.480 0.000 0.000 0.201 185 M C -0.433 175.920 176.300 0.088 0.000 0.403 185 M CA 0.727 56.087 55.300 0.100 0.000 0.471 185 M CB -1.510 31.178 32.600 0.146 0.000 1.669 185 M HN 0.227 nan 8.290 nan 0.000 0.864 186 M N -0.495 119.118 119.600 0.023 0.000 2.291 186 M HA 0.283 4.763 4.480 0.000 0.000 0.324 186 M C 0.527 176.836 176.300 0.015 0.000 1.148 186 M CA -0.142 55.156 55.300 -0.004 0.000 1.104 186 M CB 0.542 33.119 32.600 -0.038 0.000 1.483 186 M HN 0.004 nan 8.290 nan 0.000 0.467 187 D N 1.074 121.481 120.400 0.012 0.000 2.348 187 D HA 0.392 5.032 4.640 0.000 0.000 0.253 187 D C 1.178 177.485 176.300 0.011 0.000 1.161 187 D CA 0.861 54.871 54.000 0.015 0.000 0.876 187 D CB 0.751 41.560 40.800 0.015 0.000 1.160 187 D HN 0.878 nan 8.370 nan 0.000 0.459 188 G N 3.143 111.952 108.800 0.015 0.000 2.159 188 G HA2 -0.348 3.612 3.960 0.000 0.000 0.256 188 G HA3 -0.348 3.612 3.960 0.000 0.000 0.256 188 G C 1.354 176.262 174.900 0.014 0.000 0.977 188 G CA 0.547 45.655 45.100 0.014 0.000 0.652 188 G HN 0.554 nan 8.290 nan 0.000 0.531 189 R N 0.707 121.216 120.500 0.016 0.000 2.148 189 R HA 0.133 4.473 4.340 0.000 0.000 0.227 189 R C 2.036 178.347 176.300 0.018 0.000 1.103 189 R CA 1.805 57.914 56.100 0.014 0.000 0.983 189 R CB -0.964 29.343 30.300 0.012 0.000 0.874 189 R HN 0.538 nan 8.270 nan 0.000 0.451 190 V N 1.470 121.398 119.914 0.024 0.000 2.237 190 V HA -0.228 3.892 4.120 0.000 0.000 0.245 190 V C 2.658 178.761 176.094 0.016 0.000 1.046 190 V CA 2.243 64.558 62.300 0.025 0.000 1.007 190 V CB -0.805 31.035 31.823 0.029 0.000 0.638 190 V HN 0.491 nan 8.190 nan 0.000 0.445 191 S N -0.512 115.197 115.700 0.014 0.000 2.374 191 S HA -0.239 4.231 4.470 0.000 0.000 0.227 191 S C 2.084 176.687 174.600 0.006 0.000 1.037 191 S CA 1.848 60.054 58.200 0.010 0.000 1.024 191 S CB -0.384 62.822 63.200 0.009 0.000 0.861 191 S HN 0.625 nan 8.310 nan 0.000 0.456 192 A N 1.136 123.960 122.820 0.007 0.000 1.855 192 A HA 0.024 4.344 4.320 0.000 0.000 0.215 192 A C 2.108 179.689 177.584 -0.004 0.000 1.191 192 A CA 1.509 53.548 52.037 0.003 0.000 0.613 192 A CB -0.802 18.202 19.000 0.006 0.000 0.829 192 A HN 0.601 nan 8.150 nan 0.000 0.442 193 I N -0.908 119.661 120.570 -0.003 0.000 2.226 193 I HA -0.257 3.913 4.170 0.000 0.000 0.245 193 I C 2.649 178.763 176.117 -0.005 0.000 1.100 193 I CA 1.718 63.013 61.300 -0.007 0.000 1.374 193 I CB -0.228 37.773 38.000 0.001 0.000 1.057 193 I HN 0.288 nan 8.210 nan 0.000 0.413 194 R N 1.192 121.692 120.500 0.001 0.000 2.073 194 R HA -0.201 4.139 4.340 0.000 0.000 0.234 194 R C 2.142 178.440 176.300 -0.003 0.000 1.134 194 R CA 1.773 57.873 56.100 0.001 0.000 0.952 194 R CB -0.406 29.897 30.300 0.005 0.000 0.850 194 R HN 0.372 nan 8.270 nan 0.000 0.433 195 E N -0.737 119.461 120.200 -0.003 0.000 2.107 195 E HA -0.095 4.255 4.350 0.000 0.000 0.191 195 E C 1.667 178.261 176.600 -0.010 0.000 0.982 195 E CA 1.226 57.623 56.400 -0.005 0.000 0.809 195 E CB 0.095 29.794 29.700 -0.003 0.000 0.756 195 E HN 0.343 nan 8.360 nan 0.000 0.459 196 S N 0.777 116.467 115.700 -0.015 0.000 2.355 196 S HA -0.108 4.362 4.470 0.000 0.000 0.222 196 S C 1.972 176.558 174.600 -0.024 0.000 1.031 196 S CA 0.726 58.910 58.200 -0.026 0.000 0.993 196 S CB -0.172 63.004 63.200 -0.041 0.000 0.859 196 S HN 0.254 nan 8.310 nan 0.000 0.453 197 L N 1.344 122.556 121.223 -0.019 0.000 2.083 197 L HA -0.160 4.180 4.340 0.000 0.000 0.209 197 L C 2.065 178.928 176.870 -0.012 0.000 1.083 197 L CA 1.097 55.928 54.840 -0.015 0.000 0.752 197 L CB -0.639 41.414 42.059 -0.009 0.000 0.899 197 L HN 0.217 nan 8.230 nan 0.000 0.433 198 D N -0.281 120.114 120.400 -0.009 0.000 2.117 198 D HA -0.166 4.474 4.640 0.000 0.000 0.198 198 D C 2.298 178.593 176.300 -0.009 0.000 0.982 198 D CA 1.293 55.289 54.000 -0.007 0.000 0.828 198 D CB -0.091 40.706 40.800 -0.005 0.000 0.967 198 D HN 0.275 nan 8.370 nan 0.000 0.464 199 M N 0.323 119.916 119.600 -0.011 0.000 2.296 199 M HA -0.085 4.395 4.480 0.000 0.000 0.265 199 M C 1.148 177.440 176.300 -0.013 0.000 1.064 199 M CA 0.959 56.252 55.300 -0.012 0.000 1.109 199 M CB 0.173 32.765 32.600 -0.013 0.000 1.396 199 M HN -0.158 nan 8.290 nan 0.000 0.430 200 E N -0.205 119.986 120.200 -0.016 0.000 2.476 200 E HA 0.105 4.455 4.350 0.000 0.000 0.191 200 E C 1.213 177.806 176.600 -0.012 0.000 1.064 200 E CA 0.509 56.900 56.400 -0.016 0.000 0.866 200 E CB 0.056 29.744 29.700 -0.021 0.000 0.952 200 E HN 0.615 nan 8.360 nan 0.000 0.492 201 G N 0.821 109.615 108.800 -0.009 0.000 2.143 201 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 201 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 201 G C 0.658 175.554 174.900 -0.006 0.000 0.981 201 G CA 0.274 45.370 45.100 -0.007 0.000 0.665 201 G HN 0.357 nan 8.290 nan 0.000 0.528 202 C N 2.321 121.617 119.300 -0.007 0.000 2.339 202 C HA 0.473 4.933 4.460 0.000 0.000 0.361 202 C C 2.367 177.355 174.990 -0.003 0.000 1.378 202 C CA 0.380 59.395 59.018 -0.005 0.000 1.763 202 C CB -1.608 26.128 27.740 -0.006 0.000 2.632 202 C HN 0.739 nan 8.230 nan 0.000 0.576 203 T N -2.865 111.688 114.554 -0.003 0.000 2.915 203 T HA -0.167 4.183 4.350 0.000 0.000 0.269 203 T C 1.407 176.106 174.700 -0.000 0.000 1.071 203 T CA 1.519 63.618 62.100 -0.002 0.000 1.132 203 T CB -0.165 68.702 68.868 -0.001 0.000 0.878 203 T HN 0.478 nan 8.240 nan 0.000 0.479 204 D N 1.677 122.077 120.400 -0.000 0.000 2.178 204 D HA -0.039 4.601 4.640 0.000 0.000 0.201 204 D C 0.346 176.646 176.300 0.001 0.000 0.980 204 D CA 0.855 54.856 54.000 0.001 0.000 0.842 204 D CB -0.319 40.481 40.800 0.001 0.000 0.948 204 D HN 0.380 nan 8.370 nan 0.000 0.472 205 T N 1.053 115.608 114.554 0.001 0.000 2.853 205 T HA 0.163 4.513 4.350 0.000 0.000 0.298 205 T C 0.250 174.951 174.700 0.002 0.000 0.978 205 T CA -0.136 61.965 62.100 0.002 0.000 1.152 205 T CB 1.210 70.079 68.868 0.001 0.000 0.914 205 T HN -0.125 nan 8.240 nan 0.000 0.539 206 S N 2.674 118.376 115.700 0.002 0.000 2.646 206 S HA 0.575 5.046 4.470 0.000 0.000 0.276 206 S C 0.066 174.671 174.600 0.008 0.000 1.222 206 S CA -0.823 57.379 58.200 0.002 0.000 1.014 206 S CB 0.761 63.960 63.200 -0.003 0.000 0.991 206 S HN 0.541 nan 8.310 nan 0.000 0.533 207 I N 2.378 122.954 120.570 0.010 0.000 2.411 207 I HA 0.241 4.411 4.170 0.000 0.000 0.284 207 I C -1.145 174.983 176.117 0.017 0.000 1.012 207 I CA -0.709 60.605 61.300 0.022 0.000 1.119 207 I CB 1.536 39.551 38.000 0.026 0.000 1.261 207 I HN 0.325 nan 8.210 nan 0.000 0.448 208 L N 7.767 129.004 121.223 0.022 0.000 2.302 208 L HA 0.587 4.927 4.340 0.000 0.000 0.285 208 L C 0.333 177.222 176.870 0.032 0.000 1.090 208 L CA -0.331 54.504 54.840 -0.008 0.000 0.866 208 L CB 0.391 42.422 42.059 -0.046 0.000 1.244 208 L HN 0.630 nan 8.230 nan 0.000 0.435 209 A N 4.710 127.547 122.820 0.028 0.000 2.409 209 A HA 0.293 4.613 4.320 0.000 0.000 0.267 209 A C -0.777 176.843 177.584 0.060 0.000 1.127 209 A CA -0.198 51.891 52.037 0.088 0.000 0.795 209 A CB -0.299 18.737 19.000 0.060 0.000 1.061 209 A HN 0.603 nan 8.150 nan 0.000 0.502 210 Y N 3.232 123.547 120.300 0.025 0.000 2.573 210 Y HA 0.104 4.654 4.550 0.000 0.000 0.346 210 Y C 1.659 177.564 175.900 0.007 0.000 1.198 210 Y CA 0.400 58.515 58.100 0.024 0.000 1.627 210 Y CB 0.128 38.600 38.460 0.020 0.000 1.457 210 Y HN 0.764 nan 8.280 nan 0.000 0.483 211 S N 0.503 116.255 115.700 0.086 0.000 2.345 211 S HA -0.107 4.363 4.470 0.000 0.000 0.219 211 S C 0.590 175.198 174.600 0.014 0.000 1.031 211 S CA 0.787 59.016 58.200 0.048 0.000 0.984 211 S CB -0.010 63.208 63.200 0.030 0.000 0.874 211 S HN 0.583 nan 8.310 nan 0.000 0.451 212 C N 3.024 122.330 119.300 0.009 0.000 2.250 212 C HA 0.542 5.002 4.460 0.000 0.000 0.380 212 C C 0.091 175.024 174.990 -0.095 0.000 1.075 212 C CA -1.270 57.704 59.018 -0.074 0.000 1.577 212 C CB -1.241 26.536 27.740 0.062 0.000 1.608 212 C HN 0.341 nan 8.230 nan 0.000 0.477 213 K N 2.031 122.340 120.400 -0.152 0.000 2.307 213 K HA 0.523 4.843 4.320 0.000 0.000 0.263 213 K C -1.141 175.333 176.600 -0.210 0.000 0.973 213 K CA -0.283 55.975 56.287 -0.048 0.000 0.846 213 K CB 0.746 33.295 32.500 0.080 0.000 1.100 213 K HN 0.507 nan 8.250 nan 0.000 0.438 214 Y N 1.243 121.511 120.300 -0.053 0.000 2.354 214 Y HA 0.371 4.921 4.550 0.000 0.000 0.322 214 Y C 0.585 176.513 175.900 0.046 0.000 1.253 214 Y CA -0.692 57.364 58.100 -0.072 0.000 1.272 214 Y CB 1.663 39.928 38.460 -0.324 0.000 1.255 214 Y HN 0.660 nan 8.280 nan 0.000 0.500 215 A N 2.077 125.011 122.820 0.190 0.000 3.004 215 A HA 0.387 4.707 4.320 0.000 0.000 0.286 215 A C 0.107 177.758 177.584 0.112 0.000 1.632 215 A CA -0.108 52.000 52.037 0.118 0.000 1.339 215 A CB -0.748 18.278 19.000 0.044 0.000 1.136 215 A HN 0.496 nan 8.150 nan 0.000 0.577 216 S N 0.612 116.343 115.700 0.052 0.000 2.638 216 S HA 0.478 4.948 4.470 0.000 0.000 0.298 216 S C 1.195 175.683 174.600 -0.188 0.000 1.111 216 S CA 0.116 58.248 58.200 -0.113 0.000 1.027 216 S CB 1.177 64.153 63.200 -0.374 0.000 1.064 216 S HN 1.062 nan 8.310 nan 0.000 0.525 217 S N 2.064 117.659 115.700 -0.175 0.000 2.577 217 S HA 0.251 4.721 4.470 0.000 0.000 0.219 217 S C 0.462 174.863 174.600 -0.330 0.000 0.962 217 S CA -0.227 57.837 58.200 -0.226 0.000 0.921 217 S CB -0.561 62.499 63.200 -0.234 0.000 0.789 217 S HN 0.631 nan 8.310 nan 0.000 0.497 218 F N 0.666 120.468 119.950 -0.247 0.000 2.765 218 F HA 0.355 4.882 4.527 0.000 0.000 0.302 218 F C 0.664 176.396 175.800 -0.114 0.000 1.111 218 F CA -0.360 57.544 58.000 -0.160 0.000 1.359 218 F CB -0.211 38.709 39.000 -0.134 0.000 1.097 218 F HN 0.242 nan 8.300 nan 0.000 0.577 219 Y N -0.690 119.693 120.300 0.138 0.000 2.471 219 Y HA 0.246 4.796 4.550 0.000 0.000 0.286 219 Y C 2.201 178.145 175.900 0.072 0.000 1.188 219 Y CA -0.388 57.742 58.100 0.049 0.000 1.286 219 Y CB -1.211 37.211 38.460 -0.063 0.000 1.072 219 Y HN 0.048 nan 8.280 nan 0.000 0.517 220 G N 1.731 110.648 108.800 0.195 0.000 2.491 220 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 220 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 220 G C -0.537 174.459 174.900 0.160 0.000 1.180 220 G CA 0.845 46.061 45.100 0.194 0.000 0.774 220 G HN 0.293 nan 8.290 nan 0.000 0.562 221 P HA -0.037 nan 4.420 nan 0.000 0.219 221 P C 1.560 178.847 177.300 -0.021 0.000 1.150 221 P CA 0.420 63.552 63.100 0.053 0.000 0.814 221 P CB -0.119 31.617 31.700 0.060 0.000 0.787 222 F N 1.405 121.287 119.950 -0.113 0.000 2.161 222 F HA -0.166 4.361 4.527 0.000 0.000 0.300 222 F C 1.934 177.569 175.800 -0.275 0.000 1.089 222 F CA 1.530 59.422 58.000 -0.179 0.000 1.282 222 F CB -0.337 38.610 39.000 -0.088 0.000 1.010 222 F HN -0.257 nan 8.300 nan 0.000 0.485 223 R N 0.144 120.604 120.500 -0.067 0.000 2.189 223 R HA -0.091 4.249 4.340 0.000 0.000 0.218 223 R C 1.592 177.621 176.300 -0.452 0.000 1.074 223 R CA 1.113 56.974 56.100 -0.398 0.000 0.991 223 R CB -0.427 29.434 30.300 -0.732 0.000 0.883 223 R HN 0.331 nan 8.270 nan 0.000 0.457 224 D N 0.978 121.253 120.400 -0.210 0.000 2.149 224 D HA -0.076 4.564 4.640 0.000 0.000 0.201 224 D C 1.853 177.982 176.300 -0.286 0.000 0.972 224 D CA 1.320 55.260 54.000 -0.100 0.000 0.835 224 D CB -0.166 40.615 40.800 -0.033 0.000 0.966 224 D HN 0.208 nan 8.370 nan 0.000 0.476 225 A N 0.622 123.142 122.820 -0.499 0.000 1.877 225 A HA -0.121 4.199 4.320 0.000 0.000 0.216 225 A C 1.918 179.123 177.584 -0.632 0.000 1.186 225 A CA 1.032 52.612 52.037 -0.760 0.000 0.620 225 A CB -0.452 17.662 19.000 -1.477 0.000 0.822 225 A HN 0.150 nan 8.150 nan 0.000 0.443 226 L N -0.448 120.391 121.223 -0.641 0.000 2.591 226 L HA 0.123 4.463 4.340 0.000 0.000 0.228 226 L C 0.256 176.966 176.870 -0.268 0.000 1.133 226 L CA 0.621 55.199 54.840 -0.437 0.000 0.880 226 L CB -0.930 40.822 42.059 -0.512 0.000 1.033 226 L HN 0.532 nan 8.230 nan 0.000 0.450 227 D N 0.024 120.284 120.400 -0.234 0.000 2.802 227 D HA -0.219 4.421 4.640 0.000 0.000 0.229 227 D C 0.631 176.874 176.300 -0.095 0.000 1.203 227 D CA 0.882 54.816 54.000 -0.110 0.000 0.712 227 D CB -0.554 40.206 40.800 -0.068 0.000 0.973 227 D HN 0.404 nan 8.370 nan 0.000 0.407 228 S N 0.307 115.915 115.700 -0.154 0.000 2.941 228 S HA 0.105 4.575 4.470 0.000 0.000 0.251 228 S C 0.306 174.835 174.600 -0.118 0.000 1.029 228 S CA -0.778 57.350 58.200 -0.120 0.000 1.062 228 S CB 0.136 63.260 63.200 -0.126 0.000 0.977 228 S HN 0.360 nan 8.310 nan 0.000 0.552 229 H N 1.756 120.804 119.070 -0.037 0.000 2.815 229 H HA 0.205 4.761 4.556 0.000 0.000 0.350 229 H C 0.381 175.679 175.328 -0.051 0.000 1.080 229 H CA 0.292 56.319 56.048 -0.034 0.000 1.433 229 H CB 0.440 30.185 29.762 -0.028 0.000 1.432 229 H HN 0.343 nan 8.280 nan 0.000 0.592 230 M N 2.591 122.207 119.600 0.027 0.000 2.251 230 M HA -0.050 4.430 4.480 0.000 0.000 0.343 230 M C 0.591 176.910 176.300 0.032 0.000 1.245 230 M CA 0.224 55.481 55.300 -0.071 0.000 1.061 230 M CB 0.111 32.617 32.600 -0.158 0.000 1.723 230 M HN 0.353 nan 8.290 nan 0.000 0.449 231 V N 1.206 121.157 119.914 0.062 0.000 3.133 231 V HA 0.687 4.808 4.120 0.000 0.000 0.305 231 V C 1.073 177.218 176.094 0.084 0.000 1.084 231 V CA -0.510 61.835 62.300 0.076 0.000 1.089 231 V CB 0.370 32.244 31.823 0.084 0.000 1.073 231 V HN 1.181 nan 8.190 nan 0.000 0.477 232 G N 1.366 110.201 108.800 0.059 0.000 2.412 232 G HA2 0.131 4.091 3.960 0.000 0.000 0.297 232 G HA3 0.131 4.091 3.960 0.000 0.000 0.297 232 G C 1.295 176.229 174.900 0.057 0.000 0.965 232 G CA 0.927 46.058 45.100 0.052 0.000 1.134 232 G HN 2.807 nan 8.290 nan 0.000 0.511 233 G N -1.606 107.223 108.800 0.048 0.000 2.212 233 G HA2 -0.052 3.908 3.960 0.000 0.000 0.266 233 G HA3 -0.052 3.908 3.960 0.000 0.000 0.266 233 G C 1.089 176.027 174.900 0.064 0.000 0.978 233 G CA 1.567 46.694 45.100 0.044 0.000 0.632 233 G HN 2.489 nan 8.290 nan 0.000 0.537 234 T N -0.784 113.831 114.554 0.102 0.000 2.788 234 T HA 0.577 4.927 4.350 0.000 0.000 0.287 234 T C -0.018 174.767 174.700 0.143 0.000 1.007 234 T CA 0.591 62.782 62.100 0.152 0.000 1.005 234 T CB 1.857 70.892 68.868 0.279 0.000 1.012 234 T HN 0.913 nan 8.240 nan 0.000 0.530 235 D N -1.333 119.173 120.400 0.177 0.000 2.652 235 D HA 0.365 5.005 4.640 0.000 0.000 0.285 235 D C -0.472 175.922 176.300 0.157 0.000 1.173 235 D CA -1.113 52.955 54.000 0.113 0.000 0.981 235 D CB 1.158 41.991 40.800 0.055 0.000 1.440 235 D HN 0.515 nan 8.370 nan 0.000 0.485 236 K N -0.611 119.762 120.400 -0.045 0.000 2.498 236 K HA 0.206 4.526 4.320 0.000 0.000 0.207 236 K C 0.511 176.857 176.600 -0.425 0.000 1.033 236 K CA -0.218 55.835 56.287 -0.391 0.000 1.138 236 K CB 0.427 32.573 32.500 -0.589 0.000 0.860 236 K HN 0.251 nan 8.250 nan 0.000 0.490 237 K N 0.521 120.845 120.400 -0.128 0.000 2.432 237 K HA -0.057 4.263 4.320 0.000 0.000 0.196 237 K C 1.691 178.283 176.600 -0.013 0.000 1.038 237 K CA 1.232 57.483 56.287 -0.060 0.000 0.986 237 K CB 0.128 32.630 32.500 0.004 0.000 0.782 237 K HN 0.187 nan 8.250 nan 0.000 0.485 238 T N -1.839 112.739 114.554 0.041 0.000 3.148 238 T HA -0.032 4.318 4.350 0.000 0.000 0.253 238 T C 1.149 176.005 174.700 0.259 0.000 1.134 238 T CA 0.311 62.496 62.100 0.142 0.000 1.051 238 T CB -0.176 68.794 68.868 0.170 0.000 0.959 238 T HN 0.388 nan 8.240 nan 0.000 0.525 239 Y N -1.231 119.092 120.300 0.039 0.000 2.589 239 Y HA 0.489 5.039 4.550 0.000 0.000 0.274 239 Y C 0.621 176.526 175.900 0.009 0.000 1.177 239 Y CA -1.186 56.927 58.100 0.022 0.000 1.123 239 Y CB 0.038 38.512 38.460 0.023 0.000 1.330 239 Y HN 0.081 nan 8.280 nan 0.000 0.518 240 Q N 1.976 121.657 119.800 -0.199 0.000 2.354 240 Q HA 0.382 4.722 4.340 0.000 0.000 0.244 240 Q C -0.607 175.349 176.000 -0.073 0.000 0.969 240 Q CA -0.258 55.472 55.803 -0.122 0.000 0.885 240 Q CB 1.329 29.974 28.738 -0.155 0.000 1.241 240 Q HN 0.298 nan 8.270 nan 0.000 0.461 241 M N 1.493 121.020 119.600 -0.121 0.000 2.242 241 M HA 0.034 4.514 4.480 0.000 0.000 0.344 241 M C 0.012 176.388 176.300 0.127 0.000 1.140 241 M CA -0.292 54.945 55.300 -0.106 0.000 1.160 241 M CB 0.487 32.802 32.600 -0.475 0.000 1.491 241 M HN 0.498 nan 8.290 nan 0.000 0.459 242 D N 3.699 124.197 120.400 0.163 0.000 2.401 242 D HA 0.093 4.733 4.640 0.000 0.000 0.254 242 D C -1.874 174.660 176.300 0.391 0.000 1.192 242 D CA -1.741 52.390 54.000 0.218 0.000 0.885 242 D CB 1.099 41.983 40.800 0.140 0.000 1.147 242 D HN 0.217 nan 8.370 nan 0.000 0.478 243 P HA -0.074 nan 4.420 nan 0.000 0.226 243 P C 0.841 178.232 177.300 0.153 0.000 1.146 243 P CA 0.748 64.028 63.100 0.301 0.000 0.773 243 P CB 0.246 32.086 31.700 0.234 0.000 0.772 244 S N -1.808 113.982 115.700 0.149 0.000 2.522 244 S HA 0.016 4.486 4.470 0.000 0.000 0.227 244 S C 0.798 175.465 174.600 0.111 0.000 0.986 244 S CA 0.484 58.739 58.200 0.091 0.000 0.929 244 S CB -0.564 62.681 63.200 0.076 0.000 0.769 244 S HN 0.223 nan 8.310 nan 0.000 0.529 245 N N 0.396 119.212 118.700 0.194 0.000 2.362 245 N HA 0.422 5.162 4.740 0.000 0.000 0.298 245 N C 0.324 175.978 175.510 0.240 0.000 1.048 245 N CA -0.226 52.938 53.050 0.189 0.000 0.858 245 N CB 1.872 40.467 38.487 0.181 0.000 1.218 245 N HN -0.041 nan 8.380 nan 0.000 0.488 246 S N 1.124 116.922 115.700 0.163 0.000 2.807 246 S HA 0.097 4.567 4.470 0.000 0.000 0.247 246 S C 1.594 176.272 174.600 0.130 0.000 1.078 246 S CA -0.059 58.238 58.200 0.161 0.000 0.867 246 S CB 0.096 63.356 63.200 0.099 0.000 0.797 246 S HN 0.616 nan 8.310 nan 0.000 0.515 247 R N 1.482 122.038 120.500 0.094 0.000 2.119 247 R HA -0.145 4.195 4.340 0.000 0.000 0.246 247 R C 2.006 178.351 176.300 0.074 0.000 1.146 247 R CA 2.042 58.186 56.100 0.073 0.000 0.962 247 R CB -0.466 29.868 30.300 0.057 0.000 0.863 247 R HN 0.508 nan 8.270 nan 0.000 0.442 248 E N -0.352 119.897 120.200 0.082 0.000 2.171 248 E HA -0.228 4.122 4.350 0.000 0.000 0.197 248 E C 1.761 178.394 176.600 0.054 0.000 0.997 248 E CA 1.164 57.602 56.400 0.063 0.000 0.810 248 E CB -0.108 29.632 29.700 0.065 0.000 0.738 248 E HN 0.545 nan 8.360 nan 0.000 0.467 249 A N 1.121 123.994 122.820 0.088 0.000 1.883 249 A HA -0.259 4.061 4.320 0.000 0.000 0.217 249 A C 1.902 179.523 177.584 0.062 0.000 1.186 249 A CA 1.798 53.886 52.037 0.085 0.000 0.624 249 A CB -0.520 18.578 19.000 0.164 0.000 0.822 249 A HN 0.306 nan 8.150 nan 0.000 0.444 250 E N -1.140 119.098 120.200 0.063 0.000 2.204 250 E HA -0.168 4.182 4.350 0.000 0.000 0.194 250 E C 2.267 178.890 176.600 0.037 0.000 0.989 250 E CA 0.838 57.267 56.400 0.049 0.000 0.824 250 E CB -0.113 29.615 29.700 0.046 0.000 0.756 250 E HN 0.586 nan 8.360 nan 0.000 0.477 251 R N 0.818 121.339 120.500 0.036 0.000 2.090 251 R HA -0.117 4.223 4.340 0.000 0.000 0.228 251 R C 1.918 178.232 176.300 0.024 0.000 1.110 251 R CA 0.984 57.101 56.100 0.028 0.000 0.973 251 R CB 0.208 30.525 30.300 0.028 0.000 0.869 251 R HN 0.072 nan 8.270 nan 0.000 0.440 252 E N 0.234 120.446 120.200 0.021 0.000 2.046 252 E HA -0.124 4.226 4.350 0.000 0.000 0.190 252 E C 1.868 178.481 176.600 0.022 0.000 0.982 252 E CA 1.210 57.619 56.400 0.016 0.000 0.800 252 E CB -0.145 29.556 29.700 0.000 0.000 0.756 252 E HN 0.401 nan 8.360 nan 0.000 0.449 253 A N 1.352 124.188 122.820 0.026 0.000 1.930 253 A HA -0.183 4.137 4.320 0.000 0.000 0.217 253 A C 2.317 179.915 177.584 0.024 0.000 1.175 253 A CA 2.283 54.337 52.037 0.028 0.000 0.627 253 A CB -0.708 18.313 19.000 0.035 0.000 0.815 253 A HN 0.354 nan 8.150 nan 0.000 0.443 254 E N -0.310 119.904 120.200 0.024 0.000 2.107 254 E HA 0.126 4.476 4.350 0.000 0.000 0.191 254 E C 2.258 178.869 176.600 0.019 0.000 0.982 254 E CA 1.688 58.100 56.400 0.021 0.000 0.809 254 E CB -1.074 28.639 29.700 0.021 0.000 0.756 254 E HN 0.927 nan 8.360 nan 0.000 0.459 255 A N 1.517 124.349 122.820 0.019 0.000 1.877 255 A HA -0.187 4.133 4.320 0.000 0.000 0.216 255 A C 2.130 179.725 177.584 0.018 0.000 1.186 255 A CA 1.937 53.985 52.037 0.018 0.000 0.620 255 A CB -0.420 18.591 19.000 0.019 0.000 0.822 255 A HN 0.429 nan 8.150 nan 0.000 0.443 256 D N -0.104 120.308 120.400 0.021 0.000 2.144 256 D HA -0.001 4.639 4.640 0.000 0.000 0.200 256 D C 2.234 178.545 176.300 0.018 0.000 0.978 256 D CA 1.442 55.455 54.000 0.022 0.000 0.833 256 D CB -0.424 40.392 40.800 0.027 0.000 0.961 256 D HN 0.410 nan 8.370 nan 0.000 0.470 257 A N 0.790 123.620 122.820 0.016 0.000 1.883 257 A HA -0.192 4.128 4.320 0.000 0.000 0.217 257 A C 2.273 179.864 177.584 0.012 0.000 1.186 257 A CA 2.507 54.552 52.037 0.013 0.000 0.624 257 A CB -0.822 18.185 19.000 0.013 0.000 0.822 257 A HN 0.329 nan 8.150 nan 0.000 0.444 258 S N -0.363 115.344 115.700 0.013 0.000 2.474 258 S HA -0.082 4.388 4.470 0.000 0.000 0.235 258 S C 1.246 175.852 174.600 0.011 0.000 0.997 258 S CA 1.251 59.458 58.200 0.011 0.000 0.949 258 S CB -0.356 62.851 63.200 0.012 0.000 0.766 258 S HN 0.657 nan 8.310 nan 0.000 0.517 259 E N 0.502 120.709 120.200 0.012 0.000 2.465 259 E HA 0.293 4.643 4.350 0.000 0.000 0.191 259 E C 1.116 177.723 176.600 0.011 0.000 1.053 259 E CA 0.206 56.613 56.400 0.012 0.000 0.869 259 E CB 0.038 29.747 29.700 0.014 0.000 0.977 259 E HN 0.729 nan 8.360 nan 0.000 0.483 260 G N 1.065 109.871 108.800 0.010 0.000 2.179 260 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 260 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 260 G C 0.476 175.382 174.900 0.009 0.000 0.990 260 G CA -0.177 44.928 45.100 0.008 0.000 0.646 260 G HN 0.453 nan 8.290 nan 0.000 0.517 261 A N 0.232 123.059 122.820 0.011 0.000 2.586 261 A HA 0.431 4.751 4.320 0.000 0.000 0.231 261 A C 1.228 178.815 177.584 0.004 0.000 1.055 261 A CA 1.259 53.303 52.037 0.011 0.000 0.756 261 A CB 0.240 19.248 19.000 0.013 0.000 0.988 261 A HN 0.293 nan 8.150 nan 0.000 0.509 262 D N 0.501 120.902 120.400 0.000 0.000 2.277 262 D HA 0.151 4.791 4.640 0.000 0.000 0.209 262 D C 0.201 176.493 176.300 -0.013 0.000 0.970 262 D CA 1.189 55.186 54.000 -0.006 0.000 0.874 262 D CB 0.155 40.951 40.800 -0.007 0.000 0.982 262 D HN 0.631 nan 8.370 nan 0.000 0.504 263 M N 0.568 120.156 119.600 -0.019 0.000 2.465 263 M HA 0.348 4.828 4.480 0.000 0.000 0.284 263 M C -1.498 174.779 176.300 -0.038 0.000 1.212 263 M CA -0.545 54.736 55.300 -0.032 0.000 0.910 263 M CB 3.287 35.856 32.600 -0.051 0.000 1.725 263 M HN -0.301 nan 8.290 nan 0.000 0.477 264 L N 2.373 123.573 121.223 -0.039 0.000 2.307 264 L HA 0.693 5.033 4.340 0.000 0.000 0.284 264 L C -0.729 176.095 176.870 -0.076 0.000 1.023 264 L CA -0.642 54.174 54.840 -0.040 0.000 0.810 264 L CB 1.823 43.877 42.059 -0.008 0.000 1.231 264 L HN 0.683 nan 8.230 nan 0.000 0.423 265 M N 3.766 123.289 119.600 -0.129 0.000 2.336 265 M HA 0.556 5.036 4.480 0.000 0.000 0.342 265 M C -1.249 175.015 176.300 -0.061 0.000 1.128 265 M CA -0.245 54.943 55.300 -0.187 0.000 1.016 265 M CB 1.695 33.977 32.600 -0.530 0.000 1.665 265 M HN 0.247 nan 8.290 nan 0.000 0.445 266 V N 5.094 125.019 119.914 0.018 0.000 2.513 266 V HA 0.689 4.809 4.120 0.000 0.000 0.299 266 V C -0.529 175.664 176.094 0.166 0.000 1.035 266 V CA -0.767 61.605 62.300 0.121 0.000 0.889 266 V CB 1.747 33.678 31.823 0.181 0.000 0.988 266 V HN 0.836 nan 8.190 nan 0.000 0.440 267 K N 5.137 125.646 120.400 0.183 0.000 2.570 267 K HA 0.446 4.766 4.320 0.000 0.000 0.256 267 K C -3.018 173.634 176.600 0.086 0.000 0.939 267 K CA -1.382 55.025 56.287 0.199 0.000 0.833 267 K CB 3.178 35.831 32.500 0.255 0.000 1.318 267 K HN 0.330 nan 8.250 nan 0.000 0.433 268 P HA 0.104 nan 4.420 nan 0.000 0.291 268 P C 0.005 177.475 177.300 0.285 0.000 1.287 268 P CA -0.049 63.126 63.100 0.124 0.000 0.767 268 P CB 0.543 32.262 31.700 0.031 0.000 1.290 269 G N -1.061 107.969 108.800 0.384 0.000 2.543 269 G HA2 0.046 4.006 3.960 0.000 0.000 0.221 269 G HA3 0.046 4.006 3.960 0.000 0.000 0.221 269 G C 1.277 176.413 174.900 0.393 0.000 1.902 269 G CA -0.129 45.348 45.100 0.628 0.000 0.838 269 G HN 0.321 nan 8.290 nan 0.000 0.650 270 L N 1.545 122.861 121.223 0.155 0.000 2.079 270 L HA -0.035 4.305 4.340 0.000 0.000 0.210 270 L C -0.345 176.444 176.870 -0.136 0.000 1.081 270 L CA 1.050 55.781 54.840 -0.182 0.000 0.752 270 L CB -0.965 40.979 42.059 -0.192 0.000 0.896 270 L HN 0.260 nan 8.230 nan 0.000 0.433 271 P HA -0.098 nan 4.420 nan 0.000 0.245 271 P C -0.006 176.921 177.300 -0.620 0.000 1.212 271 P CA 1.135 64.040 63.100 -0.326 0.000 0.774 271 P CB -0.049 31.430 31.700 -0.367 0.000 0.999 272 Y N -1.842 118.405 120.300 -0.088 0.000 2.719 272 Y HA 0.273 4.823 4.550 0.000 0.000 0.251 272 Y C 1.733 177.631 175.900 -0.003 0.000 1.159 272 Y CA -0.313 57.744 58.100 -0.071 0.000 1.166 272 Y CB -0.230 38.198 38.460 -0.053 0.000 1.219 272 Y HN -0.223 nan 8.280 nan 0.000 0.551 273 L N 0.623 121.860 121.223 0.022 0.000 2.127 273 L HA -0.249 4.091 4.340 0.000 0.000 0.211 273 L C 2.125 179.012 176.870 0.028 0.000 1.089 273 L CA 1.777 56.626 54.840 0.015 0.000 0.757 273 L CB -0.287 41.719 42.059 -0.087 0.000 0.899 273 L HN 0.452 nan 8.230 nan 0.000 0.434 274 D N -0.104 120.294 120.400 -0.003 0.000 2.144 274 D HA -0.149 4.491 4.640 0.000 0.000 0.199 274 D C 2.037 178.374 176.300 0.061 0.000 0.984 274 D CA 1.241 55.248 54.000 0.011 0.000 0.834 274 D CB -0.621 40.167 40.800 -0.021 0.000 0.955 274 D HN 0.230 nan 8.370 nan 0.000 0.465 275 V N 0.840 120.821 119.914 0.111 0.000 2.379 275 V HA -0.179 3.941 4.120 0.000 0.000 0.245 275 V C 2.669 178.853 176.094 0.150 0.000 1.044 275 V CA 1.072 63.473 62.300 0.168 0.000 1.036 275 V CB -0.702 31.297 31.823 0.294 0.000 0.664 275 V HN 0.124 nan 8.190 nan 0.000 0.453 276 L N 1.259 122.576 121.223 0.158 0.000 2.013 276 L HA -0.202 4.138 4.340 0.000 0.000 0.212 276 L C 2.402 179.327 176.870 0.092 0.000 1.073 276 L CA 2.623 57.544 54.840 0.135 0.000 0.753 276 L CB -0.957 41.200 42.059 0.164 0.000 0.890 276 L HN 0.245 nan 8.230 nan 0.000 0.432 277 A N -1.154 121.710 122.820 0.074 0.000 1.929 277 A HA -0.179 4.141 4.320 0.000 0.000 0.216 277 A C 2.319 179.932 177.584 0.047 0.000 1.176 277 A CA 1.597 53.664 52.037 0.050 0.000 0.628 277 A CB -0.532 18.487 19.000 0.032 0.000 0.816 277 A HN 0.411 nan 8.150 nan 0.000 0.444 278 K N 0.150 120.584 120.400 0.055 0.000 2.057 278 K HA -0.062 4.258 4.320 0.000 0.000 0.207 278 K C 1.530 178.162 176.600 0.054 0.000 1.049 278 K CA 1.484 57.803 56.287 0.053 0.000 0.931 278 K CB -0.368 32.170 32.500 0.063 0.000 0.714 278 K HN 0.340 nan 8.250 nan 0.000 0.440 279 I N 0.978 121.587 120.570 0.066 0.000 2.439 279 I HA -0.111 4.059 4.170 0.000 0.000 0.251 279 I C 2.207 178.349 176.117 0.043 0.000 1.139 279 I CA 0.939 62.273 61.300 0.057 0.000 1.438 279 I CB -1.121 36.920 38.000 0.068 0.000 1.085 279 I HN 0.208 nan 8.210 nan 0.000 0.427 280 R N 1.833 122.359 120.500 0.044 0.000 2.081 280 R HA -0.215 4.125 4.340 0.000 0.000 0.235 280 R C 2.105 178.420 176.300 0.026 0.000 1.131 280 R CA 2.012 58.131 56.100 0.033 0.000 0.960 280 R CB -0.789 29.532 30.300 0.035 0.000 0.856 280 R HN 0.422 nan 8.270 nan 0.000 0.436 281 E N -0.131 120.086 120.200 0.027 0.000 2.058 281 E HA -0.191 4.159 4.350 0.000 0.000 0.194 281 E C 1.310 177.922 176.600 0.021 0.000 0.997 281 E CA 1.620 58.033 56.400 0.022 0.000 0.801 281 E CB 0.101 29.815 29.700 0.022 0.000 0.746 281 E HN 0.162 nan 8.360 nan 0.000 0.450 282 K N 0.185 120.599 120.400 0.025 0.000 2.243 282 K HA 0.094 4.414 4.320 0.000 0.000 0.201 282 K C 1.007 177.619 176.600 0.020 0.000 1.051 282 K CA 0.190 56.491 56.287 0.023 0.000 0.970 282 K CB 0.145 32.661 32.500 0.027 0.000 0.755 282 K HN -0.026 nan 8.250 nan 0.000 0.465 283 S N 0.988 116.700 115.700 0.021 0.000 2.610 283 S HA 0.201 4.671 4.470 0.000 0.000 0.273 283 S C 0.553 175.161 174.600 0.013 0.000 1.274 283 S CA -0.447 57.763 58.200 0.017 0.000 1.023 283 S CB 0.740 63.952 63.200 0.019 0.000 0.962 283 S HN -0.062 nan 8.310 nan 0.000 0.523 284 K N 3.018 123.423 120.400 0.010 0.000 2.440 284 K HA 0.353 4.673 4.320 0.000 0.000 0.206 284 K C -0.323 176.280 176.600 0.004 0.000 1.025 284 K CA 0.048 56.339 56.287 0.007 0.000 1.135 284 K CB -0.166 32.338 32.500 0.006 0.000 0.856 284 K HN 0.526 nan 8.250 nan 0.000 0.502 285 L N 1.702 122.928 121.223 0.004 0.000 2.352 285 L HA 0.394 4.734 4.340 0.000 0.000 0.269 285 L C -2.201 174.666 176.870 -0.004 0.000 1.034 285 L CA -2.204 52.636 54.840 -0.001 0.000 0.806 285 L CB 1.061 43.120 42.059 -0.001 0.000 1.244 285 L HN -0.200 nan 8.230 nan 0.000 0.447 286 P HA 0.158 nan 4.420 nan 0.000 0.271 286 P C -0.836 176.451 177.300 -0.022 0.000 1.218 286 P CA -0.111 62.978 63.100 -0.017 0.000 0.780 286 P CB 0.508 32.194 31.700 -0.025 0.000 0.901 287 M N 1.899 121.487 119.600 -0.020 0.000 2.364 287 M HA 0.382 4.862 4.480 0.000 0.000 0.334 287 M C -0.721 175.554 176.300 -0.043 0.000 1.107 287 M CA -0.759 54.530 55.300 -0.019 0.000 0.988 287 M CB 1.543 34.148 32.600 0.008 0.000 1.673 287 M HN 0.007 nan 8.290 nan 0.000 0.441 288 V N 1.928 121.801 119.914 -0.069 0.000 2.604 288 V HA 0.892 5.012 4.120 0.000 0.000 0.305 288 V C -0.069 175.969 176.094 -0.093 0.000 1.043 288 V CA -0.976 61.257 62.300 -0.112 0.000 0.888 288 V CB 1.691 33.413 31.823 -0.168 0.000 0.995 288 V HN 0.984 nan 8.190 nan 0.000 0.429 289 A N 3.102 125.848 122.820 -0.125 0.000 2.330 289 A HA 0.866 5.186 4.320 0.000 0.000 0.329 289 A C -1.712 175.782 177.584 -0.149 0.000 1.135 289 A CA -0.546 51.448 52.037 -0.072 0.000 0.817 289 A CB 1.385 20.388 19.000 0.006 0.000 1.269 289 A HN 0.770 nan 8.150 nan 0.000 0.469 290 Y N 0.813 121.054 120.300 -0.100 0.000 2.326 290 Y HA 0.287 4.837 4.550 0.000 0.000 0.331 290 Y C -0.018 175.943 175.900 0.101 0.000 0.962 290 Y CA -0.687 57.385 58.100 -0.047 0.000 1.167 290 Y CB 1.028 39.516 38.460 0.047 0.000 1.148 290 Y HN 0.789 nan 8.280 nan 0.000 0.463 291 H N 6.789 126.027 119.070 0.280 0.000 3.008 291 H HA 0.407 4.963 4.556 0.000 0.000 0.268 291 H C -0.190 175.470 175.328 0.554 0.000 1.323 291 H CA -0.501 55.779 56.048 0.387 0.000 1.401 291 H CB 0.107 30.031 29.762 0.270 0.000 1.556 291 H HN 0.585 nan 8.280 nan 0.000 0.502 292 V N 2.482 122.626 119.914 0.382 0.000 3.185 292 V HA -0.013 4.107 4.120 0.000 0.000 0.305 292 V C 1.576 177.904 176.094 0.391 0.000 1.090 292 V CA 0.270 62.772 62.300 0.336 0.000 1.107 292 V CB 1.190 33.134 31.823 0.201 0.000 1.061 292 V HN 0.832 nan 8.190 nan 0.000 0.480 293 S N 2.083 118.052 115.700 0.448 0.000 2.389 293 S HA -0.195 4.275 4.470 0.000 0.000 0.231 293 S C 1.878 176.629 174.600 0.252 0.000 1.052 293 S CA 1.737 60.080 58.200 0.239 0.000 1.053 293 S CB -1.561 61.755 63.200 0.193 0.000 0.886 293 S HN 1.590 nan 8.310 nan 0.000 0.456 294 G N 1.466 110.435 108.800 0.280 0.000 2.402 294 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 294 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 294 G C 1.383 176.476 174.900 0.322 0.000 1.162 294 G CA 0.710 46.002 45.100 0.320 0.000 0.777 294 G HN 0.666 nan 8.290 nan 0.000 0.539 295 E N -0.577 119.761 120.200 0.229 0.000 2.085 295 E HA -0.196 4.154 4.350 0.000 0.000 0.194 295 E C 2.078 178.768 176.600 0.149 0.000 0.994 295 E CA 1.104 57.572 56.400 0.114 0.000 0.801 295 E CB -0.281 29.407 29.700 -0.021 0.000 0.743 295 E HN 0.580 nan 8.360 nan 0.000 0.453 296 Y N 1.373 121.680 120.300 0.012 0.000 2.145 296 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 296 Y C 2.299 178.305 175.900 0.177 0.000 1.145 296 Y CA 1.476 59.665 58.100 0.148 0.000 1.148 296 Y CB -0.417 38.111 38.460 0.112 0.000 0.981 296 Y HN -0.015 nan 8.280 nan 0.000 0.507 297 A N 0.246 123.169 122.820 0.173 0.000 1.978 297 A HA -0.220 4.100 4.320 0.000 0.000 0.220 297 A C 2.291 179.905 177.584 0.050 0.000 1.170 297 A CA 2.036 54.111 52.037 0.063 0.000 0.636 297 A CB -0.775 18.299 19.000 0.124 0.000 0.810 297 A HN 0.633 nan 8.150 nan 0.000 0.448 298 M N -1.060 118.612 119.600 0.119 0.000 2.156 298 M HA -0.021 4.459 4.480 0.000 0.000 0.264 298 M C 2.116 178.481 176.300 0.108 0.000 1.067 298 M CA 1.198 56.575 55.300 0.128 0.000 1.131 298 M CB -0.355 32.352 32.600 0.178 0.000 1.368 298 M HN 0.383 nan 8.290 nan 0.000 0.416 299 L N -0.183 121.118 121.223 0.129 0.000 2.017 299 L HA -0.241 4.099 4.340 0.000 0.000 0.208 299 L C 2.651 179.567 176.870 0.076 0.000 1.073 299 L CA 1.127 56.043 54.840 0.127 0.000 0.745 299 L CB -0.602 41.586 42.059 0.216 0.000 0.894 299 L HN 0.200 nan 8.230 nan 0.000 0.432 300 K N -0.033 120.368 120.400 0.001 0.000 2.032 300 K HA -0.148 4.172 4.320 0.000 0.000 0.209 300 K C 2.136 178.718 176.600 -0.030 0.000 1.048 300 K CA 1.633 57.888 56.287 -0.053 0.000 0.927 300 K CB -0.438 31.919 32.500 -0.239 0.000 0.712 300 K HN 0.309 nan 8.250 nan 0.000 0.441 301 A N 1.146 123.954 122.820 -0.020 0.000 1.898 301 A HA -0.036 4.284 4.320 0.000 0.000 0.216 301 A C 2.383 179.933 177.584 -0.056 0.000 1.181 301 A CA 1.874 53.895 52.037 -0.027 0.000 0.620 301 A CB -0.512 18.493 19.000 0.008 0.000 0.819 301 A HN 0.304 nan 8.150 nan 0.000 0.442 302 A N -0.076 122.751 122.820 0.011 0.000 1.902 302 A HA 0.168 4.488 4.320 0.000 0.000 0.217 302 A C 2.485 180.036 177.584 -0.054 0.000 1.181 302 A CA 2.065 54.124 52.037 0.036 0.000 0.623 302 A CB -0.939 18.146 19.000 0.141 0.000 0.818 302 A HN 0.985 nan 8.150 nan 0.000 0.443 303 A N -0.776 122.033 122.820 -0.017 0.000 1.873 303 A HA 0.118 4.438 4.320 0.000 0.000 0.215 303 A C 2.173 179.726 177.584 -0.053 0.000 1.186 303 A CA 2.215 54.244 52.037 -0.014 0.000 0.616 303 A CB -1.078 17.945 19.000 0.038 0.000 0.823 303 A HN 0.731 nan 8.150 nan 0.000 0.442 304 E N 0.287 120.448 120.200 -0.065 0.000 2.153 304 E HA -0.186 4.164 4.350 0.000 0.000 0.194 304 E C 1.871 178.383 176.600 -0.146 0.000 0.988 304 E CA 1.734 58.089 56.400 -0.075 0.000 0.811 304 E CB -0.659 29.007 29.700 -0.057 0.000 0.746 304 E HN 0.729 nan 8.360 nan 0.000 0.466 305 K N -1.599 118.633 120.400 -0.280 0.000 2.487 305 K HA 0.256 4.576 4.320 0.000 0.000 0.192 305 K C 1.387 177.737 176.600 -0.417 0.000 1.027 305 K CA 0.474 56.478 56.287 -0.472 0.000 1.054 305 K CB 0.284 32.231 32.500 -0.922 0.000 0.824 305 K HN 0.480 nan 8.250 nan 0.000 0.510 306 G N 0.509 109.176 108.800 -0.221 0.000 2.162 306 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 306 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 306 G C 0.475 175.407 174.900 0.055 0.000 0.976 306 G CA 0.433 45.492 45.100 -0.068 0.000 0.655 306 G HN 0.249 nan 8.290 nan 0.000 0.533 307 Y N 0.097 120.395 120.300 -0.002 0.000 2.314 307 Y HA 0.277 4.827 4.550 0.000 0.000 0.293 307 Y C 2.021 177.912 175.900 -0.014 0.000 1.129 307 Y CA 0.615 58.711 58.100 -0.006 0.000 1.201 307 Y CB -0.192 38.267 38.460 -0.001 0.000 0.999 307 Y HN 0.710 nan 8.280 nan 0.000 0.541 308 I N -3.976 116.675 120.570 0.135 0.000 2.969 308 I HA 0.529 4.699 4.170 0.000 0.000 0.307 308 I C -0.165 175.954 176.117 0.004 0.000 1.149 308 I CA -1.373 59.960 61.300 0.054 0.000 1.008 308 I CB 2.204 40.232 38.000 0.048 0.000 1.232 308 I HN -0.288 nan 8.210 nan 0.000 0.435 309 S N 2.319 117.997 115.700 -0.035 0.000 2.448 309 S HA 0.130 4.601 4.470 0.000 0.000 0.279 309 S C 0.882 175.420 174.600 -0.102 0.000 1.195 309 S CA -0.082 58.072 58.200 -0.076 0.000 1.051 309 S CB 0.532 63.663 63.200 -0.115 0.000 0.948 309 S HN 0.898 nan 8.310 nan 0.000 0.493 310 E N 4.468 124.622 120.200 -0.077 0.000 2.038 310 E HA -0.237 4.113 4.350 0.000 0.000 0.195 310 E C 1.863 178.335 176.600 -0.213 0.000 1.000 310 E CA 1.594 57.958 56.400 -0.060 0.000 0.803 310 E CB -0.149 29.603 29.700 0.086 0.000 0.750 310 E HN 0.836 nan 8.360 nan 0.000 0.448 311 K N 0.148 120.297 120.400 -0.418 0.000 2.009 311 K HA -0.201 4.119 4.320 0.000 0.000 0.210 311 K C 1.840 178.070 176.600 -0.616 0.000 1.049 311 K CA 1.962 57.684 56.287 -0.941 0.000 0.929 311 K CB -0.057 31.748 32.500 -1.157 0.000 0.714 311 K HN 0.143 nan 8.250 nan 0.000 0.440 312 D N -0.053 120.090 120.400 -0.428 0.000 2.117 312 D HA -0.142 4.498 4.640 0.000 0.000 0.197 312 D C 2.015 178.167 176.300 -0.247 0.000 0.987 312 D CA 2.052 55.852 54.000 -0.333 0.000 0.829 312 D CB -0.336 40.317 40.800 -0.244 0.000 0.961 312 D HN 0.519 nan 8.370 nan 0.000 0.460 313 T N -1.090 113.345 114.554 -0.198 0.000 2.851 313 T HA -0.052 4.298 4.350 0.000 0.000 0.262 313 T C 2.294 176.909 174.700 -0.142 0.000 1.043 313 T CA 0.747 62.765 62.100 -0.138 0.000 1.140 313 T CB -0.731 68.084 68.868 -0.089 0.000 0.872 313 T HN -0.064 nan 8.240 nan 0.000 0.446 314 V N 2.092 121.894 119.914 -0.186 0.000 2.287 314 V HA -0.125 3.995 4.120 0.000 0.000 0.248 314 V C 2.804 178.843 176.094 -0.092 0.000 1.053 314 V CA 1.743 63.934 62.300 -0.181 0.000 1.027 314 V CB -0.845 30.831 31.823 -0.246 0.000 0.646 314 V HN 0.457 nan 8.190 nan 0.000 0.447 315 L N -0.310 120.838 121.223 -0.125 0.000 2.083 315 L HA -0.199 4.141 4.340 0.000 0.000 0.209 315 L C 2.580 179.399 176.870 -0.085 0.000 1.083 315 L CA 1.891 56.673 54.840 -0.096 0.000 0.752 315 L CB -0.559 41.363 42.059 -0.228 0.000 0.899 315 L HN 0.442 nan 8.230 nan 0.000 0.433 316 E N 0.083 120.214 120.200 -0.114 0.000 2.106 316 E HA -0.177 4.173 4.350 0.000 0.000 0.192 316 E C 2.239 178.789 176.600 -0.084 0.000 0.984 316 E CA 1.054 57.398 56.400 -0.094 0.000 0.806 316 E CB 0.204 29.841 29.700 -0.104 0.000 0.750 316 E HN 0.244 nan 8.360 nan 0.000 0.458 317 V N 1.244 121.105 119.914 -0.089 0.000 2.358 317 V HA -0.243 3.878 4.120 0.000 0.000 0.246 317 V C 2.374 178.454 176.094 -0.023 0.000 1.047 317 V CA 1.333 63.562 62.300 -0.117 0.000 1.035 317 V CB -0.334 31.414 31.823 -0.124 0.000 0.658 317 V HN 0.352 nan 8.190 nan 0.000 0.452 318 L N -0.206 121.046 121.223 0.048 0.000 2.083 318 L HA -0.186 4.154 4.340 0.000 0.000 0.209 318 L C 2.573 179.513 176.870 0.117 0.000 1.083 318 L CA 1.592 56.517 54.840 0.142 0.000 0.752 318 L CB -0.615 41.497 42.059 0.089 0.000 0.899 318 L HN 0.288 nan 8.230 nan 0.000 0.433 319 K N 0.257 120.683 120.400 0.044 0.000 2.057 319 K HA -0.100 4.220 4.320 0.000 0.000 0.206 319 K C 2.192 178.798 176.600 0.011 0.000 1.050 319 K CA 1.546 57.849 56.287 0.026 0.000 0.935 319 K CB -0.231 32.268 32.500 -0.001 0.000 0.715 319 K HN 0.033 nan 8.250 nan 0.000 0.439 320 S N 0.110 115.784 115.700 -0.043 0.000 2.353 320 S HA -0.099 4.371 4.470 0.000 0.000 0.222 320 S C 1.655 176.208 174.600 -0.078 0.000 1.035 320 S CA 1.451 59.587 58.200 -0.107 0.000 1.025 320 S CB -0.506 62.567 63.200 -0.211 0.000 0.902 320 S HN 0.278 nan 8.310 nan 0.000 0.440 321 F N 1.575 121.502 119.950 -0.038 0.000 2.091 321 F HA -0.150 4.377 4.527 0.000 0.000 0.299 321 F C 2.571 178.361 175.800 -0.017 0.000 1.103 321 F CA 1.489 59.475 58.000 -0.024 0.000 1.228 321 F CB -0.532 38.447 39.000 -0.034 0.000 0.984 321 F HN 0.041 nan 8.300 nan 0.000 0.477 322 R N 0.412 121.027 120.500 0.192 0.000 2.073 322 R HA -0.128 4.212 4.340 0.000 0.000 0.234 322 R C 2.394 178.729 176.300 0.058 0.000 1.134 322 R CA 1.501 57.658 56.100 0.096 0.000 0.952 322 R CB -0.468 29.872 30.300 0.065 0.000 0.850 322 R HN 0.156 nan 8.270 nan 0.000 0.433 323 R N -0.388 120.133 120.500 0.036 0.000 2.115 323 R HA -0.039 4.301 4.340 0.000 0.000 0.230 323 R C 1.690 178.000 176.300 0.016 0.000 1.111 323 R CA 1.418 57.526 56.100 0.014 0.000 0.976 323 R CB -0.262 30.034 30.300 -0.007 0.000 0.870 323 R HN 0.300 nan 8.270 nan 0.000 0.445 324 A N -0.351 122.484 122.820 0.024 0.000 2.168 324 A HA 0.099 4.419 4.320 0.000 0.000 0.215 324 A C 1.346 178.961 177.584 0.052 0.000 1.152 324 A CA 1.180 53.234 52.037 0.029 0.000 0.716 324 A CB -0.133 18.883 19.000 0.026 0.000 0.794 324 A HN 0.596 nan 8.150 nan 0.000 0.465 325 G N -2.730 106.106 108.800 0.059 0.000 2.151 325 G HA2 0.235 4.195 3.960 0.000 0.000 0.140 325 G HA3 0.235 4.195 3.960 0.000 0.000 0.140 325 G C 0.182 175.115 174.900 0.055 0.000 1.020 325 G CA -0.012 45.118 45.100 0.050 0.000 0.688 325 G HN 1.413 nan 8.290 nan 0.000 0.500 326 A N 0.421 123.288 122.820 0.079 0.000 2.409 326 A HA 0.576 4.896 4.320 0.000 0.000 0.267 326 A C 1.147 178.738 177.584 0.011 0.000 1.127 326 A CA 0.522 52.588 52.037 0.048 0.000 0.795 326 A CB 0.332 19.370 19.000 0.064 0.000 1.061 326 A HN 0.191 nan 8.150 nan 0.000 0.502 327 D N 1.324 121.717 120.400 -0.013 0.000 2.224 327 D HA 0.163 4.803 4.640 0.000 0.000 0.205 327 D C 0.751 177.021 176.300 -0.050 0.000 0.965 327 D CA 1.807 55.791 54.000 -0.026 0.000 0.852 327 D CB 0.264 41.047 40.800 -0.029 0.000 0.947 327 D HN 0.686 nan 8.370 nan 0.000 0.494 328 A N 0.022 122.795 122.820 -0.078 0.000 2.572 328 A HA 0.554 4.874 4.320 0.000 0.000 0.295 328 A C -1.257 176.217 177.584 -0.184 0.000 1.072 328 A CA -0.574 51.391 52.037 -0.120 0.000 0.691 328 A CB 2.043 20.966 19.000 -0.129 0.000 1.291 328 A HN -0.107 nan 8.150 nan 0.000 0.404 329 V N 1.170 120.943 119.914 -0.234 0.000 2.443 329 V HA 0.642 4.762 4.120 0.000 0.000 0.293 329 V C 0.517 176.395 176.094 -0.360 0.000 1.021 329 V CA -0.379 61.699 62.300 -0.369 0.000 0.848 329 V CB 1.284 32.840 31.823 -0.446 0.000 0.998 329 V HN 1.427 nan 8.190 nan 0.000 0.424 330 A N 3.400 125.940 122.820 -0.466 0.000 2.404 330 A HA 0.670 4.990 4.320 0.000 0.000 0.273 330 A C 0.287 177.585 177.584 -0.476 0.000 1.144 330 A CA 0.196 51.864 52.037 -0.615 0.000 0.806 330 A CB 0.433 18.745 19.000 -1.147 0.000 1.080 330 A HN 0.917 nan 8.150 nan 0.000 0.509 331 T N 1.538 115.907 114.554 -0.309 0.000 2.982 331 T HA 0.461 4.811 4.350 0.000 0.000 0.321 331 T C -0.060 174.594 174.700 -0.076 0.000 1.229 331 T CA -0.380 61.691 62.100 -0.048 0.000 1.044 331 T CB 0.501 69.508 68.868 0.232 0.000 1.184 331 T HN 0.412 nan 8.240 nan 0.000 0.477 332 Y N 1.940 122.332 120.300 0.155 0.000 2.561 332 Y HA 0.145 4.695 4.550 0.000 0.000 0.291 332 Y C 1.267 177.145 175.900 -0.036 0.000 1.141 332 Y CA 0.420 58.502 58.100 -0.030 0.000 1.303 332 Y CB -0.252 37.852 38.460 -0.593 0.000 1.015 332 Y HN 0.679 nan 8.280 nan 0.000 0.547 333 Y N -0.627 119.878 120.300 0.342 0.000 2.529 333 Y HA 0.129 4.679 4.550 0.000 0.000 0.290 333 Y C 2.186 178.058 175.900 -0.047 0.000 1.177 333 Y CA -0.110 58.116 58.100 0.210 0.000 1.305 333 Y CB -0.572 38.082 38.460 0.323 0.000 1.047 333 Y HN 0.149 nan 8.280 nan 0.000 0.522 334 A N 0.623 123.431 122.820 -0.020 0.000 1.873 334 A HA -0.315 4.005 4.320 0.000 0.000 0.218 334 A C 2.325 179.705 177.584 -0.340 0.000 1.193 334 A CA 2.273 54.202 52.037 -0.180 0.000 0.629 334 A CB -0.522 18.357 19.000 -0.203 0.000 0.826 334 A HN 0.445 nan 8.150 nan 0.000 0.447 335 K N -0.798 119.195 120.400 -0.678 0.000 2.057 335 K HA -0.180 4.140 4.320 0.000 0.000 0.206 335 K C 2.038 178.396 176.600 -0.403 0.000 1.050 335 K CA 1.681 57.634 56.287 -0.557 0.000 0.935 335 K CB -0.135 31.919 32.500 -0.744 0.000 0.715 335 K HN 0.429 nan 8.250 nan 0.000 0.439 336 E N 0.132 120.079 120.200 -0.421 0.000 2.106 336 E HA -0.084 4.267 4.350 0.000 0.000 0.192 336 E C 1.610 177.694 176.600 -0.860 0.000 0.984 336 E CA 1.184 57.180 56.400 -0.673 0.000 0.806 336 E CB -0.050 29.321 29.700 -0.548 0.000 0.750 336 E HN 0.430 nan 8.360 nan 0.000 0.458 337 A N 0.662 123.271 122.820 -0.352 0.000 1.873 337 A HA -0.047 4.273 4.320 0.000 0.000 0.215 337 A C 2.395 179.984 177.584 0.008 0.000 1.186 337 A CA 1.799 53.840 52.037 0.007 0.000 0.616 337 A CB -0.932 18.144 19.000 0.125 0.000 0.823 337 A HN 0.359 nan 8.150 nan 0.000 0.442 338 A N -0.261 122.498 122.820 -0.101 0.000 1.902 338 A HA -0.155 4.165 4.320 0.000 0.000 0.217 338 A C 2.129 179.627 177.584 -0.144 0.000 1.181 338 A CA 1.962 53.967 52.037 -0.054 0.000 0.623 338 A CB -0.492 18.497 19.000 -0.019 0.000 0.818 338 A HN 0.547 nan 8.150 nan 0.000 0.443 339 K N -1.195 118.927 120.400 -0.465 0.000 2.020 339 K HA -0.225 4.096 4.320 0.000 0.000 0.212 339 K C 1.871 178.325 176.600 -0.243 0.000 1.050 339 K CA 1.896 57.717 56.287 -0.777 0.000 0.929 339 K CB -0.301 31.576 32.500 -1.039 0.000 0.714 339 K HN 0.651 nan 8.250 nan 0.000 0.443 340 W N 0.752 121.990 121.300 -0.102 0.000 2.338 340 W HA -0.156 4.504 4.660 0.000 0.000 0.304 340 W C 2.151 178.738 176.519 0.112 0.000 1.212 340 W CA 0.863 58.236 57.345 0.047 0.000 1.264 340 W CB -0.781 28.746 29.460 0.113 0.000 1.142 340 W HN 0.221 nan 8.180 nan 0.000 0.512 341 M N -0.559 119.221 119.600 0.300 0.000 2.077 341 M HA -0.193 4.287 4.480 0.000 0.000 0.261 341 M C 2.033 178.332 176.300 -0.002 0.000 1.070 341 M CA 1.429 56.794 55.300 0.108 0.000 1.125 341 M CB -1.086 31.574 32.600 0.100 0.000 1.339 341 M HN -0.316 nan 8.290 nan 0.000 0.409 342 V N 0.601 120.533 119.914 0.030 0.000 2.332 342 V HA -0.281 3.839 4.120 0.000 0.000 0.248 342 V C 2.045 178.158 176.094 0.032 0.000 1.055 342 V CA 2.023 64.347 62.300 0.039 0.000 1.038 342 V CB -0.813 31.079 31.823 0.115 0.000 0.651 342 V HN 0.487 nan 8.190 nan 0.000 0.450 343 E N -0.214 120.014 120.200 0.046 0.000 2.077 343 E HA -0.273 4.077 4.350 0.000 0.000 0.193 343 E C 2.001 178.623 176.600 0.037 0.000 0.989 343 E CA 1.574 58.012 56.400 0.063 0.000 0.800 343 E CB -0.201 29.563 29.700 0.107 0.000 0.746 343 E HN 0.673 nan 8.360 nan 0.000 0.452 344 D N 0.062 120.464 120.400 0.003 0.000 2.117 344 D HA -0.174 4.466 4.640 0.000 0.000 0.197 344 D C 1.870 178.093 176.300 -0.129 0.000 0.987 344 D CA 0.939 54.880 54.000 -0.098 0.000 0.829 344 D CB 0.085 40.656 40.800 -0.382 0.000 0.961 344 D HN -0.026 nan 8.370 nan 0.000 0.460 345 M N 0.316 119.837 119.600 -0.133 0.000 2.159 345 M HA -0.030 4.450 4.480 0.000 0.000 0.263 345 M C 1.572 177.846 176.300 -0.042 0.000 1.063 345 M CA 1.567 56.808 55.300 -0.098 0.000 1.110 345 M CB -0.002 32.552 32.600 -0.076 0.000 1.374 345 M HN -0.126 nan 8.290 nan 0.000 0.411 346 K N -0.866 119.526 120.400 -0.014 0.000 2.418 346 K HA 0.137 4.457 4.320 0.000 0.000 0.195 346 K C 1.304 177.907 176.600 0.006 0.000 1.035 346 K CA 0.525 56.816 56.287 0.006 0.000 1.003 346 K CB -0.018 32.499 32.500 0.028 0.000 0.793 346 K HN 0.483 nan 8.250 nan 0.000 0.494 347 G N -0.205 108.594 108.800 -0.002 0.000 3.441 347 G HA2 -0.037 3.923 3.960 0.000 0.000 0.195 347 G HA3 -0.037 3.923 3.960 0.000 0.000 0.195 347 G C 0.824 175.722 174.900 -0.003 0.000 1.633 347 G CA -0.182 44.922 45.100 0.007 0.000 0.895 347 G HN -0.080 nan 8.290 nan 0.000 0.654 348 T N 0.605 115.160 114.554 0.002 0.000 3.035 348 T HA 0.064 4.415 4.350 0.000 0.000 0.268 348 T C 0.788 175.479 174.700 -0.016 0.000 1.109 348 T CA 0.997 63.098 62.100 0.002 0.000 1.119 348 T CB -0.305 68.574 68.868 0.018 0.000 0.900 348 T HN 0.494 nan 8.240 nan 0.000 0.503 349 Q N -0.612 119.159 119.800 -0.049 0.000 2.451 349 Q HA -0.245 4.096 4.340 0.000 0.000 0.305 349 Q C 1.360 177.328 176.000 -0.053 0.000 1.345 349 Q CA 0.655 56.400 55.803 -0.096 0.000 0.854 349 Q CB -1.638 27.055 28.738 -0.075 0.000 1.162 349 Q HN 0.633 nan 8.270 nan 0.000 0.440 350 K N 0.487 120.893 120.400 0.010 0.000 2.211 350 K HA -0.048 4.272 4.320 0.000 0.000 0.203 350 K C 1.110 177.814 176.600 0.172 0.000 1.050 350 K CA 1.758 58.105 56.287 0.100 0.000 0.945 350 K CB -0.359 32.234 32.500 0.155 0.000 0.732 350 K HN 0.645 nan 8.250 nan 0.000 0.451 351 F N -1.800 118.141 119.950 -0.015 0.000 2.974 351 F HA 0.279 4.806 4.527 0.000 0.000 0.357 351 F C 0.243 176.040 175.800 -0.005 0.000 1.114 351 F CA 0.001 57.991 58.000 -0.017 0.000 1.099 351 F CB 0.186 39.167 39.000 -0.032 0.000 1.205 351 F HN -0.035 nan 8.300 nan 0.000 0.535 352 T N -0.529 113.735 114.554 -0.483 0.000 2.942 352 T HA 0.761 5.111 4.350 0.000 0.000 0.289 352 T C -0.758 173.842 174.700 -0.167 0.000 1.044 352 T CA -0.263 61.618 62.100 -0.365 0.000 1.023 352 T CB 2.777 71.332 68.868 -0.523 0.000 1.123 352 T HN 0.562 nan 8.240 nan 0.000 0.512 353 E N -0.085 120.055 120.200 -0.100 0.000 2.437 353 E HA 0.619 4.969 4.350 0.000 0.000 0.280 353 E C -3.088 173.493 176.600 -0.031 0.000 1.044 353 E CA -2.117 54.250 56.400 -0.055 0.000 0.826 353 E CB 0.306 29.989 29.700 -0.028 0.000 1.358 353 E HN 0.456 nan 8.360 nan 0.000 0.459 354 P HA 0.258 nan 4.420 nan 0.000 0.272 354 P C -0.471 176.851 177.300 0.036 0.000 1.230 354 P CA -0.389 62.722 63.100 0.018 0.000 0.788 354 P CB 0.480 32.199 31.700 0.032 0.000 0.949 355 C N 0.896 120.229 119.300 0.055 0.000 3.241 355 C HA 0.907 5.367 4.460 0.000 0.000 0.312 355 C C -1.197 173.873 174.990 0.132 0.000 1.350 355 C CA -0.862 58.187 59.018 0.052 0.000 1.415 355 C CB 0.718 28.451 27.740 -0.011 0.000 1.770 355 C HN 0.789 nan 8.230 nan 0.000 0.466 356 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 356 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 356 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 356 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758