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 2p72_1_B DATA FIRST_RESID 4 DATA SEQUENCE PCITILSGHF PKETIYARKT KELVEEYCSI HGYNFYYEES EPLETEEHAL DATA SEQUENCE HFRRSWIIQQ AAEKFPSTEW FLWLDSDVYV NPKNKNKPIT SFIDLSDPNI DATA SEQUENCE LYHTFHEAPW GSYPINTGVK FVHKDALEIE KIVWSLRNEA PWNTFPYEQK DATA SEQUENCE TVYEYVFPRI PGRYIVHDPY TLNCIVKAYP EHVKDALFVH MCXTSRAERD DATA SEQUENCE EHMEM 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.376 177.300 0.126 0.000 1.155 4 P CA 0.000 63.187 63.100 0.144 0.000 0.800 4 P CB 0.000 31.845 31.700 0.242 0.000 0.726 5 C N 1.708 121.055 119.300 0.078 0.000 2.540 5 C HA 0.560 5.023 4.460 0.005 0.000 0.377 5 C C 0.416 175.398 174.990 -0.014 0.000 1.274 5 C CA -0.293 58.746 59.018 0.035 0.000 1.718 5 C CB -2.287 25.445 27.740 -0.012 0.000 2.391 5 C HN 0.304 nan 8.230 nan 0.000 0.565 6 I N 6.072 126.642 120.570 -0.001 0.000 2.404 6 I HA 0.306 4.479 4.170 0.005 0.000 0.293 6 I C 0.283 176.309 176.117 -0.152 0.000 0.992 6 I CA 0.102 61.336 61.300 -0.111 0.000 1.149 6 I CB 1.953 39.770 38.000 -0.305 0.000 1.315 6 I HN 0.504 nan 8.210 nan 0.000 0.446 7 T N 6.901 121.317 114.554 -0.230 0.000 2.770 7 T HA 0.553 4.906 4.350 0.005 0.000 0.283 7 T C -0.048 174.648 174.700 -0.006 0.000 0.988 7 T CA -0.343 61.658 62.100 -0.165 0.000 0.957 7 T CB 0.795 69.549 68.868 -0.190 0.000 0.930 7 T HN 0.257 nan 8.240 nan 0.000 0.443 8 I N 5.270 125.886 120.570 0.076 0.000 2.353 8 I HA 0.501 4.674 4.170 0.005 0.000 0.293 8 I C -0.118 176.094 176.117 0.159 0.000 0.992 8 I CA -0.918 60.453 61.300 0.119 0.000 1.268 8 I CB 1.062 39.189 38.000 0.211 0.000 1.387 8 I HN 0.474 nan 8.210 nan 0.000 0.478 9 L N 3.488 124.767 121.223 0.093 0.000 2.354 9 L HA 0.913 5.256 4.340 0.005 0.000 0.264 9 L C -0.446 176.293 176.870 -0.219 0.000 1.008 9 L CA -0.328 54.553 54.840 0.068 0.000 0.819 9 L CB 2.075 44.307 42.059 0.289 0.000 1.339 9 L HN 0.539 nan 8.230 nan 0.000 0.420 10 S N 0.095 115.599 115.700 -0.327 0.000 2.727 10 S HA 0.990 5.463 4.470 0.005 0.000 0.278 10 S C -0.928 173.274 174.600 -0.664 0.000 1.186 10 S CA -0.005 57.755 58.200 -0.733 0.000 0.836 10 S CB 1.855 64.808 63.200 -0.411 0.000 1.186 10 S HN 1.479 nan 8.310 nan 0.000 0.499 11 G N 0.178 108.610 108.800 -0.613 0.000 2.442 11 G HA2 0.520 4.483 3.960 0.005 0.000 0.296 11 G HA3 0.520 4.483 3.960 0.005 0.000 0.296 11 G C -2.191 172.703 174.900 -0.010 0.000 1.564 11 G CA -0.502 44.273 45.100 -0.541 0.000 0.828 11 G HN 0.948 nan 8.290 nan 0.000 0.571 12 H N -0.429 118.636 119.070 -0.008 0.000 3.087 12 H HA 0.611 5.170 4.556 0.004 0.000 0.348 12 H C -2.149 173.291 175.328 0.187 0.000 1.092 12 H CA -0.653 55.470 56.048 0.125 0.000 1.285 12 H CB 1.692 31.513 29.762 0.099 0.000 1.875 12 H HN 0.644 nan 8.280 nan 0.000 0.512 13 F N 7.192 126.950 119.950 -0.319 0.000 2.467 13 F HA 0.613 5.143 4.527 0.004 0.000 0.336 13 F C -2.565 173.102 175.800 -0.221 0.000 1.123 13 F CA -2.056 55.850 58.000 -0.157 0.000 0.964 13 F CB 1.433 40.366 39.000 -0.112 0.000 1.136 13 F HN 0.364 nan 8.300 nan 0.000 0.447 14 P HA 0.301 nan 4.420 nan 0.000 0.281 14 P C -0.129 177.107 177.300 -0.105 0.000 1.264 14 P CA -0.271 62.368 63.100 -0.767 0.000 0.824 14 P CB 1.033 32.265 31.700 -0.780 0.000 1.092 15 K N 0.329 120.707 120.400 -0.038 0.000 2.147 15 K HA -0.110 4.213 4.320 0.005 0.000 0.205 15 K C 2.122 178.715 176.600 -0.011 0.000 1.049 15 K CA 2.350 58.672 56.287 0.059 0.000 0.936 15 K CB -1.870 30.678 32.500 0.080 0.000 0.722 15 K HN 0.683 nan 8.250 nan 0.000 0.446 16 E N 0.978 121.145 120.200 -0.055 0.000 2.338 16 E HA -0.022 4.331 4.350 0.005 0.000 0.197 16 E C 1.325 177.875 176.600 -0.084 0.000 1.007 16 E CA 0.847 57.210 56.400 -0.063 0.000 0.849 16 E CB -1.086 28.577 29.700 -0.063 0.000 0.774 16 E HN 0.622 nan 8.360 nan 0.000 0.506 17 T N 1.120 115.607 114.554 -0.111 0.000 2.831 17 T HA 0.187 4.540 4.350 0.005 0.000 0.291 17 T C 1.361 175.900 174.700 -0.270 0.000 0.981 17 T CA 0.145 62.124 62.100 -0.200 0.000 1.174 17 T CB 0.470 69.131 68.868 -0.345 0.000 0.929 17 T HN 0.328 nan 8.240 nan 0.000 0.532 18 I N 2.516 122.992 120.570 -0.157 0.000 2.142 18 I HA -0.218 3.955 4.170 0.005 0.000 0.240 18 I C 2.303 178.352 176.117 -0.113 0.000 1.078 18 I CA 1.595 62.837 61.300 -0.096 0.000 1.343 18 I CB -0.458 37.534 38.000 -0.013 0.000 1.046 18 I HN 0.846 nan 8.210 nan 0.000 0.405 19 Y N 1.076 121.339 120.300 -0.063 0.000 2.274 19 Y HA -0.061 4.492 4.550 0.005 0.000 0.290 19 Y C 2.385 178.243 175.900 -0.071 0.000 1.145 19 Y CA 0.737 58.803 58.100 -0.057 0.000 1.203 19 Y CB -1.183 37.261 38.460 -0.026 0.000 0.984 19 Y HN 0.033 nan 8.280 nan 0.000 0.533 20 A N 1.211 123.584 122.820 -0.744 0.000 1.969 20 A HA -0.082 4.241 4.320 0.005 0.000 0.218 20 A C 2.290 179.759 177.584 -0.191 0.000 1.169 20 A CA 1.299 53.041 52.037 -0.492 0.000 0.635 20 A CB -0.567 17.977 19.000 -0.762 0.000 0.810 20 A HN 0.531 nan 8.150 nan 0.000 0.445 21 R N -0.125 120.254 120.500 -0.200 0.000 2.115 21 R HA -0.025 4.318 4.340 0.005 0.000 0.226 21 R C 2.041 178.269 176.300 -0.121 0.000 1.100 21 R CA 1.346 57.350 56.100 -0.159 0.000 0.980 21 R CB -0.144 30.075 30.300 -0.135 0.000 0.875 21 R HN 0.449 nan 8.270 nan 0.000 0.445 22 K N -0.084 120.265 120.400 -0.085 0.000 2.062 22 K HA -0.082 4.241 4.320 0.005 0.000 0.205 22 K C 2.242 178.817 176.600 -0.043 0.000 1.051 22 K CA 1.837 58.086 56.287 -0.064 0.000 0.941 22 K CB -0.214 32.256 32.500 -0.051 0.000 0.719 22 K HN 0.317 nan 8.250 nan 0.000 0.440 23 T N 0.015 114.577 114.554 0.013 0.000 2.821 23 T HA -0.148 4.205 4.350 0.005 0.000 0.267 23 T C 1.992 176.717 174.700 0.042 0.000 1.046 23 T CA 1.169 63.317 62.100 0.080 0.000 1.139 23 T CB -0.085 68.884 68.868 0.169 0.000 0.871 23 T HN 0.168 nan 8.240 nan 0.000 0.454 24 K N 1.278 121.678 120.400 0.001 0.000 2.044 24 K HA -0.233 4.090 4.320 0.005 0.000 0.210 24 K C 2.487 178.999 176.600 -0.147 0.000 1.049 24 K CA 1.912 58.174 56.287 -0.042 0.000 0.927 24 K CB -0.307 31.982 32.500 -0.352 0.000 0.713 24 K HN 0.580 nan 8.250 nan 0.000 0.443 25 E N 0.458 120.574 120.200 -0.141 0.000 2.085 25 E HA -0.202 4.151 4.350 0.005 0.000 0.194 25 E C 2.130 178.654 176.600 -0.127 0.000 0.994 25 E CA 1.303 57.618 56.400 -0.142 0.000 0.801 25 E CB -0.032 29.606 29.700 -0.104 0.000 0.743 25 E HN 0.372 nan 8.360 nan 0.000 0.453 26 L N 0.042 121.224 121.223 -0.068 0.000 2.109 26 L HA -0.139 4.204 4.340 0.005 0.000 0.207 26 L C 2.476 179.350 176.870 0.006 0.000 1.086 26 L CA 0.532 55.368 54.840 -0.006 0.000 0.760 26 L CB -0.222 41.870 42.059 0.055 0.000 0.910 26 L HN 0.104 nan 8.230 nan 0.000 0.437 27 V N -0.136 119.745 119.914 -0.056 0.000 2.427 27 V HA -0.265 3.858 4.120 0.005 0.000 0.248 27 V C 2.413 178.291 176.094 -0.359 0.000 1.051 27 V CA 1.800 64.055 62.300 -0.076 0.000 1.048 27 V CB -0.397 31.414 31.823 -0.021 0.000 0.666 27 V HN 0.462 nan 8.190 nan 0.000 0.456 28 E N 0.308 120.055 120.200 -0.755 0.000 2.051 28 E HA -0.283 4.070 4.350 0.005 0.000 0.192 28 E C 2.303 178.723 176.600 -0.300 0.000 0.991 28 E CA 1.683 57.580 56.400 -0.839 0.000 0.799 28 E CB -0.152 29.145 29.700 -0.671 0.000 0.748 28 E HN 0.685 nan 8.360 nan 0.000 0.449 29 E N -0.620 119.478 120.200 -0.169 0.000 2.058 29 E HA -0.267 4.086 4.350 0.005 0.000 0.194 29 E C 1.996 178.585 176.600 -0.019 0.000 0.997 29 E CA 1.369 57.725 56.400 -0.074 0.000 0.801 29 E CB -0.306 29.373 29.700 -0.035 0.000 0.746 29 E HN 0.386 nan 8.360 nan 0.000 0.450 30 Y N 1.018 121.291 120.300 -0.045 0.000 2.114 30 Y HA -0.324 4.229 4.550 0.006 0.000 0.282 30 Y C 2.427 178.383 175.900 0.093 0.000 1.165 30 Y CA 1.780 59.923 58.100 0.073 0.000 1.148 30 Y CB -0.718 37.847 38.460 0.176 0.000 0.972 30 Y HN 0.204 nan 8.280 nan 0.000 0.504 31 C N -0.585 118.737 119.300 0.037 0.000 2.413 31 C HA -0.205 4.258 4.460 0.005 0.000 0.276 31 C C 2.933 177.825 174.990 -0.165 0.000 1.248 31 C CA 1.724 60.747 59.018 0.009 0.000 1.742 31 C CB -1.407 26.400 27.740 0.112 0.000 2.017 31 C HN 0.641 nan 8.230 nan 0.000 0.481 32 S N 0.650 116.257 115.700 -0.156 0.000 2.423 32 S HA -0.032 4.441 4.470 0.005 0.000 0.231 32 S C 1.555 176.000 174.600 -0.259 0.000 1.014 32 S CA 1.129 59.232 58.200 -0.162 0.000 0.965 32 S CB -0.326 62.805 63.200 -0.114 0.000 0.785 32 S HN 0.594 nan 8.310 nan 0.000 0.495 33 I N 0.586 120.925 120.570 -0.384 0.000 2.252 33 I HA -0.140 4.033 4.170 0.005 0.000 0.245 33 I C 1.834 177.494 176.117 -0.761 0.000 1.102 33 I CA 1.137 62.089 61.300 -0.580 0.000 1.385 33 I CB -0.272 37.297 38.000 -0.719 0.000 1.064 33 I HN 0.341 nan 8.210 nan 0.000 0.414 34 H N 0.083 118.789 119.070 -0.607 0.000 2.586 34 H HA 0.265 4.823 4.556 0.004 0.000 0.273 34 H C 1.577 176.446 175.328 -0.764 0.000 0.997 34 H CA 0.842 56.404 56.048 -0.811 0.000 1.177 34 H CB 0.843 29.801 29.762 -1.339 0.000 1.471 34 H HN 0.437 nan 8.280 nan 0.000 0.538 35 G N 0.862 109.403 108.800 -0.432 0.000 2.157 35 G HA2 -0.278 3.685 3.960 0.005 0.000 0.248 35 G HA3 -0.278 3.685 3.960 0.005 0.000 0.248 35 G C -0.396 174.448 174.900 -0.093 0.000 0.979 35 G CA -0.234 44.737 45.100 -0.215 0.000 0.650 35 G HN 0.223 nan 8.290 nan 0.000 0.529 36 Y N 1.147 121.421 120.300 -0.043 0.000 2.397 36 Y HA 0.389 4.941 4.550 0.003 0.000 0.335 36 Y C 1.117 176.957 175.900 -0.101 0.000 1.213 36 Y CA -1.166 56.905 58.100 -0.047 0.000 1.391 36 Y CB 0.183 38.655 38.460 0.019 0.000 1.293 36 Y HN 0.247 nan 8.280 nan 0.000 0.557 37 N N 1.735 120.389 118.700 -0.077 0.000 2.530 37 N HA 0.250 4.992 4.740 0.005 0.000 0.273 37 N C -1.424 174.003 175.510 -0.137 0.000 1.173 37 N CA -0.306 52.463 53.050 -0.468 0.000 0.967 37 N CB 0.514 38.170 38.487 -1.384 0.000 1.109 37 N HN 0.419 nan 8.380 nan 0.000 0.453 38 F N 3.081 122.931 119.950 -0.167 0.000 2.427 38 F HA 0.364 4.894 4.527 0.004 0.000 0.348 38 F C -1.433 174.556 175.800 0.315 0.000 1.125 38 F CA -1.090 56.965 58.000 0.091 0.000 0.989 38 F CB 0.521 39.587 39.000 0.109 0.000 1.165 38 F HN 0.404 nan 8.300 nan 0.000 0.442 39 Y N 7.373 127.485 120.300 -0.314 0.000 2.328 39 Y HA 0.428 4.979 4.550 0.002 0.000 0.333 39 Y C -1.915 173.666 175.900 -0.531 0.000 0.958 39 Y CA -0.988 56.998 58.100 -0.190 0.000 1.167 39 Y CB 0.769 39.303 38.460 0.123 0.000 1.151 39 Y HN 0.608 nan 8.280 nan 0.000 0.470 40 Y N 5.061 124.718 120.300 -1.073 0.000 2.341 40 Y HA 0.359 4.911 4.550 0.003 0.000 0.338 40 Y C -0.420 175.123 175.900 -0.595 0.000 0.965 40 Y CA -1.060 56.630 58.100 -0.684 0.000 1.108 40 Y CB 0.986 39.178 38.460 -0.446 0.000 1.180 40 Y HN 0.655 nan 8.280 nan 0.000 0.458 41 E N 4.207 124.128 120.200 -0.466 0.000 2.328 41 E HA 0.173 4.526 4.350 0.005 0.000 0.265 41 E C 0.637 177.248 176.600 0.019 0.000 1.057 41 E CA 1.019 57.345 56.400 -0.123 0.000 0.916 41 E CB 1.086 30.852 29.700 0.110 0.000 0.993 41 E HN 0.869 nan 8.360 nan 0.000 0.446 42 E N 2.681 122.910 120.200 0.047 0.000 2.307 42 E HA 0.036 4.389 4.350 0.005 0.000 0.195 42 E C 0.827 177.505 176.600 0.130 0.000 0.975 42 E CA 0.685 57.149 56.400 0.107 0.000 0.878 42 E CB -0.219 29.514 29.700 0.054 0.000 0.845 42 E HN 0.601 nan 8.360 nan 0.000 0.488 43 S N 0.592 116.382 115.700 0.149 0.000 2.585 43 S HA 0.302 4.775 4.470 0.005 0.000 0.273 43 S C -0.032 174.629 174.600 0.102 0.000 1.339 43 S CA -0.569 57.709 58.200 0.129 0.000 1.028 43 S CB 0.944 64.240 63.200 0.159 0.000 0.906 43 S HN 0.425 nan 8.310 nan 0.000 0.528 44 E N 2.682 122.921 120.200 0.066 0.000 2.313 44 E HA 0.291 4.643 4.350 0.005 0.000 0.276 44 E C -2.057 174.434 176.600 -0.182 0.000 1.031 44 E CA -1.837 54.574 56.400 0.018 0.000 0.857 44 E CB 0.367 30.119 29.700 0.087 0.000 1.040 44 E HN 0.565 nan 8.360 nan 0.000 0.408 45 P HA 0.041 nan 4.420 nan 0.000 0.275 45 P C 0.308 177.362 177.300 -0.410 0.000 1.227 45 P CA -0.038 62.797 63.100 -0.441 0.000 0.781 45 P CB 1.071 32.483 31.700 -0.479 0.000 0.906 46 L N 0.819 121.850 121.223 -0.321 0.000 2.179 46 L HA -0.015 4.328 4.340 0.005 0.000 0.208 46 L C 1.111 177.845 176.870 -0.226 0.000 1.096 46 L CA 1.188 55.889 54.840 -0.232 0.000 0.779 46 L CB -0.269 41.684 42.059 -0.177 0.000 0.922 46 L HN 0.422 nan 8.230 nan 0.000 0.443 47 E N 0.089 120.146 120.200 -0.238 0.000 2.046 47 E HA 0.062 4.415 4.350 0.005 0.000 0.279 47 E C 0.592 177.038 176.600 -0.258 0.000 0.989 47 E CA -0.031 56.244 56.400 -0.208 0.000 0.798 47 E CB 0.866 30.465 29.700 -0.169 0.000 1.086 47 E HN 0.155 nan 8.360 nan 0.000 0.399 48 T N -0.743 113.672 114.554 -0.232 0.000 3.054 48 T HA 0.059 4.412 4.350 0.005 0.000 0.255 48 T C 0.564 175.207 174.700 -0.095 0.000 1.035 48 T CA -0.437 61.528 62.100 -0.225 0.000 0.941 48 T CB 0.317 69.070 68.868 -0.191 0.000 1.026 48 T HN 0.128 nan 8.240 nan 0.000 0.533 49 E N 2.091 122.224 120.200 -0.111 0.000 2.418 49 E HA 0.037 4.390 4.350 0.005 0.000 0.261 49 E C 1.144 177.693 176.600 -0.085 0.000 1.070 49 E CA -0.017 56.353 56.400 -0.049 0.000 0.931 49 E CB 0.878 30.595 29.700 0.029 0.000 0.954 49 E HN 0.584 nan 8.360 nan 0.000 0.439 50 E N 2.380 122.595 120.200 0.024 0.000 2.086 50 E HA -0.304 4.049 4.350 0.005 0.000 0.200 50 E C 1.790 178.276 176.600 -0.190 0.000 1.012 50 E CA 1.731 58.144 56.400 0.022 0.000 0.812 50 E CB -0.095 29.654 29.700 0.082 0.000 0.743 50 E HN 0.637 nan 8.360 nan 0.000 0.453 51 H N -0.592 118.240 119.070 -0.396 0.000 2.389 51 H HA 0.032 4.591 4.556 0.005 0.000 0.299 51 H C 1.868 177.117 175.328 -0.133 0.000 1.081 51 H CA 1.307 56.918 56.048 -0.729 0.000 1.345 51 H CB -0.509 29.038 29.762 -0.358 0.000 1.393 51 H HN 0.257 nan 8.280 nan 0.000 0.520 52 A N 2.017 124.332 122.820 -0.843 0.000 1.930 52 A HA -0.006 4.317 4.320 0.005 0.000 0.217 52 A C 2.833 180.408 177.584 -0.015 0.000 1.175 52 A CA 1.132 52.916 52.037 -0.423 0.000 0.627 52 A CB -0.807 17.893 19.000 -0.499 0.000 0.815 52 A HN 0.375 nan 8.150 nan 0.000 0.443 53 L N -1.544 119.650 121.223 -0.047 0.000 2.093 53 L HA -0.166 4.177 4.340 0.005 0.000 0.208 53 L C 2.529 179.444 176.870 0.075 0.000 1.085 53 L CA 1.225 56.083 54.840 0.030 0.000 0.755 53 L CB -0.740 41.347 42.059 0.048 0.000 0.904 53 L HN 0.507 nan 8.230 nan 0.000 0.435 54 H N -1.349 117.689 119.070 -0.053 0.000 2.428 54 H HA -0.067 4.492 4.556 0.005 0.000 0.296 54 H C 2.089 177.369 175.328 -0.079 0.000 1.062 54 H CA 1.228 57.249 56.048 -0.045 0.000 1.350 54 H CB 0.169 29.887 29.762 -0.073 0.000 1.403 54 H HN 0.260 nan 8.280 nan 0.000 0.533 55 F N 0.915 120.926 119.950 0.102 0.000 2.502 55 F HA -0.013 4.517 4.527 0.004 0.000 0.298 55 F C 2.606 178.533 175.800 0.210 0.000 1.111 55 F CA 0.488 58.591 58.000 0.172 0.000 1.445 55 F CB -0.035 39.085 39.000 0.200 0.000 1.081 55 F HN -0.053 nan 8.300 nan 0.000 0.558 56 R N 1.180 121.829 120.500 0.248 0.000 2.193 56 R HA -0.156 4.187 4.340 0.005 0.000 0.229 56 R C 2.447 178.624 176.300 -0.205 0.000 1.110 56 R CA 1.094 57.180 56.100 -0.022 0.000 0.988 56 R CB -0.183 30.082 30.300 -0.059 0.000 0.871 56 R HN 0.329 nan 8.270 nan 0.000 0.458 57 R N -0.570 119.672 120.500 -0.430 0.000 2.159 57 R HA -0.058 4.285 4.340 0.005 0.000 0.237 57 R C 1.318 177.345 176.300 -0.455 0.000 1.131 57 R CA 1.903 57.468 56.100 -0.891 0.000 0.982 57 R CB -0.269 28.843 30.300 -1.979 0.000 0.868 57 R HN 0.016 nan 8.270 nan 0.000 0.453 58 S N -0.197 115.380 115.700 -0.205 0.000 2.527 58 S HA -0.039 4.434 4.470 0.005 0.000 0.222 58 S C 0.945 175.464 174.600 -0.135 0.000 0.985 58 S CA 0.534 58.697 58.200 -0.062 0.000 0.921 58 S CB -0.164 63.137 63.200 0.169 0.000 0.772 58 S HN 0.607 nan 8.310 nan 0.000 0.529 59 W N 1.794 122.732 121.300 -0.602 0.000 2.588 59 W HA 0.283 4.949 4.660 0.009 0.000 0.277 59 W C 1.348 177.558 176.519 -0.515 0.000 1.221 59 W CA 0.186 57.020 57.345 -0.851 0.000 1.355 59 W CB -0.147 28.327 29.460 -1.643 0.000 1.083 59 W HN 0.117 nan 8.180 nan 0.000 0.581 60 I N 0.630 121.038 120.570 -0.270 0.000 2.315 60 I HA -0.285 3.888 4.170 0.005 0.000 0.248 60 I C 2.452 178.327 176.117 -0.404 0.000 1.117 60 I CA 1.312 62.453 61.300 -0.264 0.000 1.404 60 I CB -0.553 37.515 38.000 0.113 0.000 1.071 60 I HN 0.002 nan 8.210 nan 0.000 0.419 61 I N 0.657 121.021 120.570 -0.343 0.000 2.264 61 I HA -0.364 3.809 4.170 0.005 0.000 0.248 61 I C 2.571 178.327 176.117 -0.602 0.000 1.111 61 I CA 1.505 62.553 61.300 -0.420 0.000 1.382 61 I CB 0.019 37.787 38.000 -0.387 0.000 1.060 61 I HN 0.292 nan 8.210 nan 0.000 0.418 62 Q N 0.410 119.845 119.800 -0.608 0.000 2.119 62 Q HA -0.243 4.100 4.340 0.005 0.000 0.201 62 Q C 2.105 177.732 176.000 -0.622 0.000 0.972 62 Q CA 1.668 57.122 55.803 -0.582 0.000 0.847 62 Q CB -0.127 28.271 28.738 -0.567 0.000 0.903 62 Q HN 0.480 nan 8.270 nan 0.000 0.433 63 Q N -0.536 118.770 119.800 -0.824 0.000 2.119 63 Q HA -0.009 4.334 4.340 0.005 0.000 0.201 63 Q C 1.956 177.358 176.000 -0.997 0.000 0.972 63 Q CA 1.460 56.755 55.803 -0.846 0.000 0.847 63 Q CB -0.552 27.648 28.738 -0.896 0.000 0.903 63 Q HN 0.486 nan 8.270 nan 0.000 0.433 64 A N 1.121 123.336 122.820 -1.008 0.000 1.898 64 A HA 0.005 4.328 4.320 0.005 0.000 0.216 64 A C 2.350 179.900 177.584 -0.057 0.000 1.181 64 A CA 1.674 53.331 52.037 -0.633 0.000 0.620 64 A CB -0.636 18.274 19.000 -0.150 0.000 0.819 64 A HN 0.341 nan 8.150 nan 0.000 0.442 65 A N 0.257 123.011 122.820 -0.109 0.000 1.865 65 A HA -0.213 4.110 4.320 0.005 0.000 0.217 65 A C 1.906 179.484 177.584 -0.010 0.000 1.191 65 A CA 1.733 53.824 52.037 0.090 0.000 0.623 65 A CB -0.663 18.236 19.000 -0.168 0.000 0.826 65 A HN 0.635 nan 8.150 nan 0.000 0.444 66 E N -0.663 119.436 120.200 -0.169 0.000 2.110 66 E HA -0.222 4.131 4.350 0.005 0.000 0.193 66 E C 2.050 178.541 176.600 -0.182 0.000 0.988 66 E CA 1.445 57.749 56.400 -0.160 0.000 0.804 66 E CB -0.125 29.459 29.700 -0.194 0.000 0.745 66 E HN 0.618 nan 8.360 nan 0.000 0.458 67 K N 0.201 120.430 120.400 -0.284 0.000 2.097 67 K HA -0.066 4.257 4.320 0.005 0.000 0.205 67 K C -0.017 176.209 176.600 -0.623 0.000 1.050 67 K CA 0.900 56.901 56.287 -0.476 0.000 0.938 67 K CB 0.209 32.367 32.500 -0.569 0.000 0.718 67 K HN -0.049 nan 8.250 nan 0.000 0.442 68 F N 0.585 120.549 119.950 0.024 0.000 2.622 68 F HA 0.321 4.853 4.527 0.008 0.000 0.338 68 F C -2.103 173.712 175.800 0.025 0.000 1.334 68 F CA -2.410 55.610 58.000 0.033 0.000 1.179 68 F CB 1.775 40.799 39.000 0.040 0.000 1.471 68 F HN -0.002 nan 8.300 nan 0.000 0.576 69 P HA 0.015 nan 4.420 nan 0.000 0.241 69 P C 1.064 178.406 177.300 0.070 0.000 1.191 69 P CA 0.692 63.849 63.100 0.095 0.000 0.771 69 P CB 0.429 32.153 31.700 0.041 0.000 0.929 70 S N -0.961 114.787 115.700 0.080 0.000 2.650 70 S HA 0.051 4.524 4.470 0.005 0.000 0.219 70 S C 0.729 175.313 174.600 -0.027 0.000 0.960 70 S CA 0.321 58.544 58.200 0.038 0.000 0.925 70 S CB -0.748 62.489 63.200 0.060 0.000 0.775 70 S HN 0.230 nan 8.310 nan 0.000 0.525 71 T N 2.063 116.564 114.554 -0.090 0.000 2.907 71 T HA 0.167 4.520 4.350 0.005 0.000 0.298 71 T C 0.963 175.461 174.700 -0.336 0.000 1.017 71 T CA -0.072 61.841 62.100 -0.311 0.000 1.118 71 T CB 1.267 69.674 68.868 -0.769 0.000 0.948 71 T HN 0.313 nan 8.240 nan 0.000 0.531 72 E N 1.095 121.100 120.200 -0.326 0.000 2.175 72 E HA 0.099 4.452 4.350 0.005 0.000 0.195 72 E C -0.399 175.816 176.600 -0.642 0.000 0.934 72 E CA 0.219 56.378 56.400 -0.402 0.000 0.870 72 E CB 0.474 30.064 29.700 -0.184 0.000 0.838 72 E HN 0.589 nan 8.360 nan 0.000 0.474 73 W N 0.423 121.518 121.300 -0.341 0.000 2.538 73 W HA 0.403 5.066 4.660 0.005 0.000 0.322 73 W C -1.029 175.330 176.519 -0.267 0.000 1.028 73 W CA -0.783 56.455 57.345 -0.179 0.000 1.228 73 W CB 0.865 30.340 29.460 0.025 0.000 1.356 73 W HN -0.136 nan 8.180 nan 0.000 0.452 74 F N 4.303 124.381 119.950 0.215 0.000 2.385 74 F HA 0.458 4.987 4.527 0.002 0.000 0.336 74 F C 0.057 175.948 175.800 0.152 0.000 1.100 74 F CA -0.862 57.221 58.000 0.138 0.000 1.116 74 F CB 0.839 39.884 39.000 0.074 0.000 1.166 74 F HN -0.043 nan 8.300 nan 0.000 0.511 75 L N 5.129 126.444 121.223 0.153 0.000 2.372 75 L HA 0.316 4.659 4.340 0.005 0.000 0.273 75 L C -1.158 175.712 176.870 -0.001 0.000 0.989 75 L CA -0.848 53.911 54.840 -0.135 0.000 0.841 75 L CB 0.783 42.547 42.059 -0.493 0.000 1.225 75 L HN 0.694 nan 8.230 nan 0.000 0.414 76 W N 7.767 129.014 121.300 -0.088 0.000 2.287 76 W HA 0.453 5.114 4.660 0.003 0.000 0.313 76 W C -1.769 174.647 176.519 -0.171 0.000 1.267 76 W CA -0.620 56.684 57.345 -0.069 0.000 1.201 76 W CB 1.030 30.489 29.460 -0.002 0.000 1.196 76 W HN 0.454 nan 8.180 nan 0.000 0.536 77 L N 6.499 127.087 121.223 -1.059 0.000 2.356 77 L HA 0.175 4.518 4.340 0.005 0.000 0.277 77 L C 0.247 176.323 176.870 -1.324 0.000 0.996 77 L CA -0.946 53.297 54.840 -0.995 0.000 0.822 77 L CB 1.497 43.126 42.059 -0.716 0.000 1.256 77 L HN 0.294 nan 8.230 nan 0.000 0.413 78 D N 0.668 120.632 120.400 -0.728 0.000 2.400 78 D HA -0.018 4.625 4.640 0.005 0.000 0.238 78 D C 1.203 177.377 176.300 -0.211 0.000 1.157 78 D CA 0.219 54.071 54.000 -0.248 0.000 0.889 78 D CB 1.307 42.079 40.800 -0.046 0.000 1.199 78 D HN 0.620 nan 8.370 nan 0.000 0.436 79 S N 0.424 116.140 115.700 0.027 0.000 2.507 79 S HA -0.167 4.306 4.470 0.005 0.000 0.235 79 S C 0.834 175.576 174.600 0.236 0.000 0.988 79 S CA 0.599 58.873 58.200 0.123 0.000 0.944 79 S CB -0.018 63.319 63.200 0.228 0.000 0.762 79 S HN 0.575 nan 8.310 nan 0.000 0.526 80 D N 1.021 121.564 120.400 0.239 0.000 2.491 80 D HA 0.190 4.833 4.640 0.005 0.000 0.228 80 D C -0.190 176.180 176.300 0.117 0.000 1.183 80 D CA -0.348 53.799 54.000 0.246 0.000 0.827 80 D CB 0.048 40.954 40.800 0.176 0.000 0.989 80 D HN 0.269 nan 8.370 nan 0.000 0.494 81 V N 1.544 121.439 119.914 -0.032 0.000 2.513 81 V HA 0.517 4.639 4.120 0.005 0.000 0.299 81 V C -0.638 175.462 176.094 0.009 0.000 1.035 81 V CA -0.890 61.313 62.300 -0.162 0.000 0.889 81 V CB 1.139 32.699 31.823 -0.438 0.000 0.988 81 V HN 0.294 nan 8.190 nan 0.000 0.440 82 Y N 1.981 122.272 120.300 -0.016 0.000 2.638 82 Y HA 0.862 5.415 4.550 0.004 0.000 0.339 82 Y C -0.847 175.086 175.900 0.054 0.000 1.084 82 Y CA -1.605 56.504 58.100 0.014 0.000 1.068 82 Y CB 1.376 39.864 38.460 0.046 0.000 1.294 82 Y HN 0.245 nan 8.280 nan 0.000 0.480 83 V N 2.501 122.555 119.914 0.234 0.000 2.432 83 V HA 0.162 4.285 4.120 0.005 0.000 0.275 83 V C -0.141 176.051 176.094 0.164 0.000 1.043 83 V CA -0.658 61.680 62.300 0.063 0.000 0.925 83 V CB 0.842 32.631 31.823 -0.057 0.000 0.985 83 V HN 0.757 nan 8.190 nan 0.000 0.466 84 N N 7.057 125.750 118.700 -0.012 0.000 2.427 84 N HA 0.117 4.860 4.740 0.005 0.000 0.269 84 N C -1.598 173.965 175.510 0.088 0.000 1.235 84 N CA -1.318 51.776 53.050 0.074 0.000 0.934 84 N CB 1.248 39.708 38.487 -0.044 0.000 1.121 84 N HN 0.283 nan 8.380 nan 0.000 0.480 85 P HA -0.241 nan 4.420 nan 0.000 0.215 85 P C 1.082 178.429 177.300 0.078 0.000 1.157 85 P CA 1.463 64.618 63.100 0.092 0.000 0.874 85 P CB 0.168 31.908 31.700 0.067 0.000 0.790 86 K N -0.334 120.108 120.400 0.069 0.000 2.127 86 K HA -0.176 4.147 4.320 0.005 0.000 0.208 86 K C 0.845 177.493 176.600 0.080 0.000 1.047 86 K CA 1.853 58.178 56.287 0.063 0.000 0.927 86 K CB -0.437 32.097 32.500 0.057 0.000 0.716 86 K HN 0.179 nan 8.250 nan 0.000 0.450 87 N N -0.162 118.587 118.700 0.083 0.000 2.275 87 N HA 0.026 4.769 4.740 0.005 0.000 0.236 87 N C 0.470 176.088 175.510 0.180 0.000 1.154 87 N CA -0.292 52.833 53.050 0.124 0.000 0.866 87 N CB 0.636 39.194 38.487 0.118 0.000 1.093 87 N HN 0.247 nan 8.380 nan 0.000 0.515 88 K N 0.098 120.614 120.400 0.194 0.000 2.283 88 K HA -0.061 4.262 4.320 0.005 0.000 0.202 88 K C 0.571 177.463 176.600 0.487 0.000 1.048 88 K CA 1.205 57.707 56.287 0.358 0.000 0.948 88 K CB -0.157 32.505 32.500 0.270 0.000 0.742 88 K HN 0.182 nan 8.250 nan 0.000 0.458 89 N N 0.598 119.478 118.700 0.300 0.000 2.461 89 N HA 0.007 4.750 4.740 0.005 0.000 0.188 89 N C -0.582 175.166 175.510 0.397 0.000 1.134 89 N CA 0.105 53.312 53.050 0.261 0.000 0.878 89 N CB 0.276 38.828 38.487 0.109 0.000 0.972 89 N HN 0.159 nan 8.380 nan 0.000 0.456 90 K N 1.931 122.561 120.400 0.383 0.000 2.183 90 K HA 0.271 4.594 4.320 0.005 0.000 0.274 90 K C -2.488 174.157 176.600 0.076 0.000 1.009 90 K CA -1.925 54.509 56.287 0.245 0.000 0.888 90 K CB 1.282 33.952 32.500 0.282 0.000 1.078 90 K HN -0.065 nan 8.250 nan 0.000 0.459 91 P HA 0.104 nan 4.420 nan 0.000 0.277 91 P C 0.676 178.066 177.300 0.152 0.000 1.240 91 P CA -0.234 62.709 63.100 -0.262 0.000 0.798 91 P CB 0.762 32.388 31.700 -0.124 0.000 0.979 92 I N 1.211 121.956 120.570 0.293 0.000 2.145 92 I HA -0.300 3.873 4.170 0.005 0.000 0.244 92 I C 2.107 178.324 176.117 0.167 0.000 1.075 92 I CA 2.583 64.053 61.300 0.283 0.000 1.332 92 I CB -1.094 37.057 38.000 0.252 0.000 1.033 92 I HN 0.439 nan 8.210 nan 0.000 0.410 93 T N -2.017 112.581 114.554 0.072 0.000 3.098 93 T HA -0.081 4.272 4.350 0.005 0.000 0.266 93 T C 1.682 176.337 174.700 -0.075 0.000 1.145 93 T CA 0.961 63.044 62.100 -0.029 0.000 1.092 93 T CB -0.530 68.326 68.868 -0.020 0.000 0.908 93 T HN 0.507 nan 8.240 nan 0.000 0.526 94 S N -0.102 115.528 115.700 -0.118 0.000 2.501 94 S HA 0.187 4.660 4.470 0.005 0.000 0.220 94 S C 1.262 175.596 174.600 -0.444 0.000 0.997 94 S CA -0.339 57.680 58.200 -0.302 0.000 0.919 94 S CB -0.613 62.335 63.200 -0.419 0.000 0.778 94 S HN 0.478 nan 8.310 nan 0.000 0.523 95 F N 0.987 120.882 119.950 -0.092 0.000 2.622 95 F HA 0.562 5.091 4.527 0.004 0.000 0.288 95 F C 0.688 176.407 175.800 -0.136 0.000 1.120 95 F CA -0.464 57.473 58.000 -0.104 0.000 1.423 95 F CB 0.483 39.405 39.000 -0.130 0.000 1.127 95 F HN 0.178 nan 8.300 nan 0.000 0.588 96 I N -0.430 120.112 120.570 -0.046 0.000 2.656 96 I HA 0.248 4.421 4.170 0.005 0.000 0.292 96 I C -1.526 174.422 176.117 -0.282 0.000 1.144 96 I CA -0.863 60.292 61.300 -0.241 0.000 1.038 96 I CB 1.511 39.224 38.000 -0.479 0.000 1.244 96 I HN -0.297 nan 8.210 nan 0.000 0.420 97 D N 7.486 127.730 120.400 -0.260 0.000 2.365 97 D HA 0.259 4.902 4.640 0.005 0.000 0.237 97 D C 0.145 176.254 176.300 -0.319 0.000 1.190 97 D CA 0.132 54.011 54.000 -0.201 0.000 0.867 97 D CB 0.838 41.592 40.800 -0.076 0.000 1.050 97 D HN 0.522 nan 8.370 nan 0.000 0.491 98 L N 2.986 124.001 121.223 -0.347 0.000 2.741 98 L HA 0.059 4.402 4.340 0.005 0.000 0.237 98 L C 2.092 178.978 176.870 0.027 0.000 1.178 98 L CA -0.140 54.463 54.840 -0.395 0.000 0.973 98 L CB -0.024 41.595 42.059 -0.732 0.000 1.255 98 L HN 0.318 nan 8.230 nan 0.000 0.498 99 S N -1.981 113.746 115.700 0.045 0.000 2.428 99 S HA -0.121 4.352 4.470 0.005 0.000 0.230 99 S C 0.948 175.646 174.600 0.163 0.000 1.014 99 S CA 0.207 58.472 58.200 0.108 0.000 0.957 99 S CB -0.176 63.058 63.200 0.057 0.000 0.784 99 S HN 0.395 nan 8.310 nan 0.000 0.499 100 D N 3.512 124.020 120.400 0.181 0.000 2.412 100 D HA 0.179 4.822 4.640 0.005 0.000 0.257 100 D C -1.743 174.696 176.300 0.232 0.000 1.217 100 D CA -1.687 52.418 54.000 0.176 0.000 0.897 100 D CB 1.525 42.420 40.800 0.159 0.000 1.132 100 D HN 0.164 nan 8.370 nan 0.000 0.493 101 P HA 0.011 nan 4.420 nan 0.000 0.236 101 P C 0.825 178.115 177.300 -0.018 0.000 1.177 101 P CA 0.295 63.453 63.100 0.096 0.000 0.773 101 P CB 0.385 32.121 31.700 0.061 0.000 0.878 102 N N -0.180 118.526 118.700 0.009 0.000 2.300 102 N HA -0.021 4.722 4.740 0.005 0.000 0.179 102 N C 0.526 176.013 175.510 -0.038 0.000 1.016 102 N CA 0.342 53.369 53.050 -0.039 0.000 0.876 102 N CB -0.263 38.208 38.487 -0.027 0.000 0.979 102 N HN -0.117 nan 8.380 nan 0.000 0.432 103 I N 2.197 122.803 120.570 0.059 0.000 2.618 103 I HA -0.066 4.107 4.170 0.005 0.000 0.284 103 I C 1.352 177.556 176.117 0.145 0.000 1.146 103 I CA 0.315 61.678 61.300 0.105 0.000 1.425 103 I CB 0.532 38.600 38.000 0.112 0.000 1.383 103 I HN 0.233 nan 8.210 nan 0.000 0.562 104 L N 6.294 127.591 121.223 0.124 0.000 2.298 104 L HA 0.083 4.426 4.340 0.005 0.000 0.209 104 L C -0.205 176.741 176.870 0.127 0.000 1.084 104 L CA 0.671 55.554 54.840 0.072 0.000 0.816 104 L CB 0.038 42.166 42.059 0.115 0.000 0.967 104 L HN 0.457 nan 8.230 nan 0.000 0.460 105 Y N -1.812 118.709 120.300 0.368 0.000 2.457 105 Y HA 0.415 4.968 4.550 0.006 0.000 0.343 105 Y C -0.749 175.293 175.900 0.236 0.000 0.994 105 Y CA -0.850 57.523 58.100 0.455 0.000 1.031 105 Y CB 1.442 40.185 38.460 0.472 0.000 1.246 105 Y HN -0.089 nan 8.280 nan 0.000 0.449 106 H N 0.826 120.215 119.070 0.533 0.000 2.539 106 H HA 0.608 5.166 4.556 0.005 0.000 0.332 106 H C -0.274 175.183 175.328 0.215 0.000 1.031 106 H CA -0.564 55.627 56.048 0.238 0.000 1.206 106 H CB 1.428 31.085 29.762 -0.174 0.000 1.446 106 H HN 0.691 nan 8.280 nan 0.000 0.496 107 T N -0.240 114.390 114.554 0.126 0.000 2.831 107 T HA 0.714 5.067 4.350 0.005 0.000 0.287 107 T C -0.873 173.561 174.700 -0.444 0.000 1.070 107 T CA -0.934 61.189 62.100 0.038 0.000 1.010 107 T CB 1.469 70.569 68.868 0.385 0.000 1.264 107 T HN 0.220 nan 8.240 nan 0.000 0.532 108 F N 0.467 120.612 119.950 0.326 0.000 2.569 108 F HA 0.526 5.055 4.527 0.004 0.000 0.312 108 F C 0.403 176.292 175.800 0.148 0.000 1.109 108 F CA -1.088 57.022 58.000 0.184 0.000 0.919 108 F CB 1.512 40.573 39.000 0.102 0.000 1.211 108 F HN 1.008 nan 8.300 nan 0.000 0.446 109 H N -0.552 118.665 119.070 0.245 0.000 2.581 109 H HA 0.510 5.069 4.556 0.005 0.000 0.369 109 H C -0.248 175.194 175.328 0.191 0.000 1.351 109 H CA -0.534 55.606 56.048 0.152 0.000 1.434 109 H CB 0.750 30.558 29.762 0.076 0.000 1.558 109 H HN 0.711 nan 8.280 nan 0.000 0.608 110 E N -0.104 120.310 120.200 0.357 0.000 3.428 110 E HA 0.454 4.807 4.350 0.005 0.000 0.191 110 E C -0.676 176.192 176.600 0.446 0.000 0.980 110 E CA -0.735 55.896 56.400 0.384 0.000 1.305 110 E CB 0.408 30.267 29.700 0.265 0.000 1.105 110 E HN 0.691 nan 8.360 nan 0.000 0.455 111 A N 2.549 125.722 122.820 0.590 0.000 2.322 111 A HA 0.448 4.771 4.320 0.005 0.000 0.269 111 A C -1.654 176.005 177.584 0.124 0.000 1.094 111 A CA -1.343 50.825 52.037 0.217 0.000 0.807 111 A CB 0.308 19.303 19.000 -0.008 0.000 1.047 111 A HN 0.194 nan 8.150 nan 0.000 0.487 112 P HA 0.060 nan 4.420 nan 0.000 0.261 112 P C 0.262 177.317 177.300 -0.409 0.000 1.268 112 P CA 0.316 63.139 63.100 -0.462 0.000 0.833 112 P CB 0.004 31.328 31.700 -0.627 0.000 1.231 113 W N 1.079 122.421 121.300 0.070 0.000 2.584 113 W HA 0.211 4.873 4.660 0.005 0.000 0.264 113 W C 1.415 177.940 176.519 0.009 0.000 1.264 113 W CA 0.235 57.579 57.345 -0.001 0.000 1.306 113 W CB -0.766 28.632 29.460 -0.104 0.000 1.110 113 W HN -0.062 nan 8.180 nan 0.000 0.606 114 G N 0.280 109.200 108.800 0.201 0.000 2.476 114 G HA2 0.292 4.255 3.960 0.005 0.000 0.286 114 G HA3 0.292 4.255 3.960 0.005 0.000 0.286 114 G C 0.648 175.626 174.900 0.129 0.000 1.177 114 G CA -0.045 45.152 45.100 0.162 0.000 0.870 114 G HN 0.023 nan 8.290 nan 0.000 0.528 115 S N -0.631 115.161 115.700 0.153 0.000 2.593 115 S HA 0.221 4.694 4.470 0.005 0.000 0.217 115 S C -0.058 174.661 174.600 0.199 0.000 0.966 115 S CA -0.058 58.239 58.200 0.161 0.000 0.914 115 S CB -0.220 63.099 63.200 0.198 0.000 0.776 115 S HN 0.542 nan 8.310 nan 0.000 0.523 116 Y N 0.311 120.606 120.300 -0.008 0.000 2.519 116 Y HA 0.448 5.001 4.550 0.005 0.000 0.336 116 Y C -2.627 173.187 175.900 -0.143 0.000 1.089 116 Y CA -1.902 56.144 58.100 -0.090 0.000 1.025 116 Y CB 1.623 40.010 38.460 -0.122 0.000 1.318 116 Y HN -0.118 nan 8.280 nan 0.000 0.452 117 P HA -0.056 nan 4.420 nan 0.000 0.219 117 P C -0.470 176.645 177.300 -0.309 0.000 1.146 117 P CA 1.654 64.393 63.100 -0.602 0.000 0.808 117 P CB 0.222 31.256 31.700 -1.110 0.000 0.779 118 I N -5.527 114.924 120.570 -0.198 0.000 2.892 118 I HA 0.548 4.721 4.170 0.005 0.000 0.306 118 I C -0.764 175.476 176.117 0.206 0.000 1.078 118 I CA -1.319 60.038 61.300 0.095 0.000 1.032 118 I CB 2.294 40.373 38.000 0.131 0.000 1.229 118 I HN -0.369 nan 8.210 nan 0.000 0.435 119 N N 2.652 121.497 118.700 0.243 0.000 2.524 119 N HA 0.209 4.952 4.740 0.005 0.000 0.261 119 N C 0.153 175.839 175.510 0.293 0.000 0.998 119 N CA -0.284 52.912 53.050 0.242 0.000 0.915 119 N CB 1.721 40.357 38.487 0.249 0.000 1.187 119 N HN 0.879 nan 8.380 nan 0.000 0.507 120 T N -0.310 114.376 114.554 0.220 0.000 3.219 120 T HA 0.119 4.472 4.350 0.005 0.000 0.249 120 T C 1.677 176.573 174.700 0.328 0.000 1.099 120 T CA 0.127 62.374 62.100 0.245 0.000 0.988 120 T CB -0.044 68.886 68.868 0.102 0.000 0.999 120 T HN 0.405 nan 8.240 nan 0.000 0.550 121 G N 1.197 110.210 108.800 0.355 0.000 2.470 121 G HA2 0.129 4.092 3.960 0.005 0.000 0.220 121 G HA3 0.129 4.092 3.960 0.005 0.000 0.220 121 G C 0.335 175.307 174.900 0.120 0.000 1.121 121 G CA 0.298 45.580 45.100 0.304 0.000 0.766 121 G HN 0.550 nan 8.290 nan 0.000 0.553 122 V N 0.021 120.058 119.914 0.205 0.000 2.443 122 V HA 0.542 4.664 4.120 0.005 0.000 0.293 122 V C -0.453 175.895 176.094 0.425 0.000 1.021 122 V CA -0.956 61.420 62.300 0.127 0.000 0.848 122 V CB 1.780 33.574 31.823 -0.048 0.000 0.998 122 V HN 0.204 nan 8.190 nan 0.000 0.424 123 K N 4.897 125.501 120.400 0.340 0.000 2.615 123 K HA 0.534 4.856 4.320 0.005 0.000 0.249 123 K C -1.679 175.146 176.600 0.375 0.000 0.977 123 K CA -0.501 56.071 56.287 0.475 0.000 0.833 123 K CB 1.297 34.067 32.500 0.450 0.000 1.208 123 K HN 0.438 nan 8.250 nan 0.000 0.443 124 F N 3.253 123.479 119.950 0.461 0.000 2.420 124 F HA 0.330 4.860 4.527 0.004 0.000 0.352 124 F C 0.037 176.206 175.800 0.614 0.000 1.108 124 F CA -0.546 57.741 58.000 0.479 0.000 1.162 124 F CB 1.516 40.675 39.000 0.266 0.000 1.118 124 F HN 0.035 nan 8.300 nan 0.000 0.510 125 V N 3.590 123.938 119.914 0.724 0.000 2.483 125 V HA 0.176 4.298 4.120 0.005 0.000 0.297 125 V C -0.056 176.166 176.094 0.214 0.000 1.027 125 V CA -0.929 61.536 62.300 0.275 0.000 0.855 125 V CB 1.185 33.075 31.823 0.111 0.000 0.995 125 V HN 0.661 nan 8.190 nan 0.000 0.424 126 H N 4.545 123.394 119.070 -0.367 0.000 2.790 126 H HA 0.087 4.647 4.556 0.006 0.000 0.358 126 H C 1.307 176.480 175.328 -0.258 0.000 1.103 126 H CA 0.555 56.132 56.048 -0.786 0.000 1.426 126 H CB 1.382 30.616 29.762 -0.879 0.000 1.424 126 H HN 0.832 nan 8.280 nan 0.000 0.599 127 K N 2.500 122.723 120.400 -0.295 0.000 2.173 127 K HA -0.184 4.138 4.320 0.005 0.000 0.207 127 K C 0.650 177.319 176.600 0.115 0.000 1.046 127 K CA 2.094 58.434 56.287 0.089 0.000 0.929 127 K CB 0.138 32.636 32.500 -0.004 0.000 0.720 127 K HN 0.396 nan 8.250 nan 0.000 0.453 128 D N 0.661 121.216 120.400 0.258 0.000 2.363 128 D HA 0.028 4.671 4.640 0.005 0.000 0.220 128 D C 1.099 177.408 176.300 0.015 0.000 0.994 128 D CA 0.930 54.983 54.000 0.087 0.000 0.890 128 D CB 0.355 41.136 40.800 -0.030 0.000 0.906 128 D HN 0.475 nan 8.370 nan 0.000 0.530 129 A N -0.244 122.568 122.820 -0.012 0.000 2.423 129 A HA 0.210 4.533 4.320 0.005 0.000 0.246 129 A C 1.874 179.444 177.584 -0.023 0.000 1.278 129 A CA -0.240 51.783 52.037 -0.024 0.000 0.903 129 A CB -0.235 18.656 19.000 -0.182 0.000 0.997 129 A HN 0.139 nan 8.150 nan 0.000 0.510 130 L N -0.464 120.724 121.223 -0.059 0.000 2.046 130 L HA -0.162 4.181 4.340 0.005 0.000 0.208 130 L C 2.300 179.133 176.870 -0.061 0.000 1.077 130 L CA 1.170 55.938 54.840 -0.120 0.000 0.747 130 L CB -0.250 41.713 42.059 -0.161 0.000 0.896 130 L HN 0.380 nan 8.230 nan 0.000 0.432 131 E N 0.039 120.228 120.200 -0.018 0.000 2.208 131 E HA -0.135 4.218 4.350 0.005 0.000 0.193 131 E C 2.238 178.864 176.600 0.043 0.000 0.988 131 E CA 0.962 57.367 56.400 0.008 0.000 0.828 131 E CB -0.001 29.707 29.700 0.013 0.000 0.763 131 E HN 0.566 nan 8.360 nan 0.000 0.478 132 I N 1.349 121.964 120.570 0.075 0.000 2.163 132 I HA -0.223 3.950 4.170 0.005 0.000 0.240 132 I C 2.332 178.523 176.117 0.124 0.000 1.081 132 I CA 0.966 62.343 61.300 0.129 0.000 1.353 132 I CB -0.223 37.917 38.000 0.232 0.000 1.054 132 I HN -0.041 nan 8.210 nan 0.000 0.407 133 E N 1.271 121.546 120.200 0.125 0.000 2.118 133 E HA -0.236 4.117 4.350 0.005 0.000 0.195 133 E C 2.093 178.750 176.600 0.094 0.000 0.992 133 E CA 1.157 57.618 56.400 0.102 0.000 0.804 133 E CB -0.230 29.488 29.700 0.029 0.000 0.741 133 E HN 0.495 nan 8.360 nan 0.000 0.458 134 K N 0.352 120.788 120.400 0.059 0.000 2.063 134 K HA -0.127 4.196 4.320 0.005 0.000 0.208 134 K C 2.321 178.995 176.600 0.124 0.000 1.048 134 K CA 1.126 57.472 56.287 0.098 0.000 0.928 134 K CB -0.219 32.311 32.500 0.050 0.000 0.713 134 K HN 0.147 nan 8.250 nan 0.000 0.442 135 I N 0.651 121.256 120.570 0.060 0.000 2.252 135 I HA -0.252 3.921 4.170 0.005 0.000 0.245 135 I C 2.227 178.297 176.117 -0.077 0.000 1.102 135 I CA 0.837 62.129 61.300 -0.014 0.000 1.385 135 I CB -0.258 37.733 38.000 -0.015 0.000 1.064 135 I HN -0.078 nan 8.210 nan 0.000 0.414 136 V N 0.743 120.650 119.914 -0.012 0.000 2.282 136 V HA -0.344 3.779 4.120 0.005 0.000 0.249 136 V C 2.157 178.355 176.094 0.172 0.000 1.057 136 V CA 2.225 64.545 62.300 0.033 0.000 1.032 136 V CB -0.857 31.029 31.823 0.104 0.000 0.645 136 V HN 0.664 nan 8.190 nan 0.000 0.447 137 W N 1.465 122.783 121.300 0.029 0.000 2.363 137 W HA -0.222 4.442 4.660 0.008 0.000 0.296 137 W C 2.657 179.097 176.519 -0.131 0.000 1.212 137 W CA 1.882 59.236 57.345 0.015 0.000 1.260 137 W CB -0.185 29.316 29.460 0.068 0.000 1.131 137 W HN 0.508 nan 8.180 nan 0.000 0.530 138 S N 0.645 116.233 115.700 -0.187 0.000 2.474 138 S HA -0.146 4.327 4.470 0.005 0.000 0.235 138 S C 1.670 176.048 174.600 -0.370 0.000 0.997 138 S CA 0.969 58.983 58.200 -0.310 0.000 0.949 138 S CB -0.830 62.291 63.200 -0.133 0.000 0.766 138 S HN 0.354 nan 8.310 nan 0.000 0.517 139 L N 1.606 122.597 121.223 -0.387 0.000 2.591 139 L HA 0.205 4.548 4.340 0.005 0.000 0.228 139 L C 2.652 179.227 176.870 -0.491 0.000 1.133 139 L CA 0.111 54.741 54.840 -0.350 0.000 0.880 139 L CB -0.330 41.489 42.059 -0.400 0.000 1.033 139 L HN 0.430 nan 8.230 nan 0.000 0.450 140 R N -0.136 119.790 120.500 -0.957 0.000 2.152 140 R HA -0.146 4.197 4.340 0.005 0.000 0.232 140 R C 0.718 176.675 176.300 -0.573 0.000 1.117 140 R CA 1.737 56.964 56.100 -1.455 0.000 0.981 140 R CB -0.596 28.786 30.300 -1.531 0.000 0.870 140 R HN 0.401 nan 8.270 nan 0.000 0.451 141 N N 0.267 118.729 118.700 -0.397 0.000 2.238 141 N HA 0.041 4.784 4.740 0.005 0.000 0.222 141 N C -1.047 174.370 175.510 -0.154 0.000 1.133 141 N CA -0.209 52.707 53.050 -0.223 0.000 0.854 141 N CB 0.871 39.243 38.487 -0.192 0.000 1.041 141 N HN 0.294 nan 8.380 nan 0.000 0.510 142 E N 1.295 121.433 120.200 -0.103 0.000 2.145 142 E HA 0.528 4.881 4.350 0.005 0.000 0.270 142 E C -0.713 175.876 176.600 -0.018 0.000 0.906 142 E CA -0.821 55.570 56.400 -0.015 0.000 0.761 142 E CB 1.027 30.772 29.700 0.075 0.000 1.116 142 E HN 0.163 nan 8.360 nan 0.000 0.408 143 A N 5.219 127.977 122.820 -0.104 0.000 2.462 143 A HA 0.237 4.560 4.320 0.005 0.000 0.243 143 A C -1.629 175.710 177.584 -0.408 0.000 1.076 143 A CA -0.936 50.973 52.037 -0.212 0.000 0.773 143 A CB 0.102 19.005 19.000 -0.161 0.000 1.010 143 A HN 0.705 nan 8.150 nan 0.000 0.493 144 P HA 0.046 nan 4.420 nan 0.000 0.255 144 P C 0.394 177.380 177.300 -0.523 0.000 1.248 144 P CA 0.278 62.995 63.100 -0.637 0.000 0.807 144 P CB -0.036 31.250 31.700 -0.690 0.000 1.150 145 W N 2.199 123.537 121.300 0.064 0.000 2.465 145 W HA -0.095 4.569 4.660 0.006 0.000 0.268 145 W C 1.724 178.412 176.519 0.281 0.000 1.242 145 W CA 0.538 57.977 57.345 0.157 0.000 1.248 145 W CB -1.296 28.241 29.460 0.128 0.000 1.118 145 W HN 0.073 nan 8.180 nan 0.000 0.587 146 N N 0.985 119.827 118.700 0.237 0.000 2.521 146 N HA -0.053 4.689 4.740 0.005 0.000 0.188 146 N C 0.324 176.009 175.510 0.292 0.000 1.146 146 N CA 1.128 54.307 53.050 0.214 0.000 0.893 146 N CB -1.237 37.170 38.487 -0.133 0.000 0.975 146 N HN 0.056 nan 8.380 nan 0.000 0.451 147 T N -3.201 111.466 114.554 0.188 0.000 2.943 147 T HA 0.410 4.763 4.350 0.005 0.000 0.284 147 T C -0.168 174.406 174.700 -0.209 0.000 1.015 147 T CA -1.102 61.041 62.100 0.071 0.000 1.042 147 T CB 1.012 69.868 68.868 -0.020 0.000 1.055 147 T HN 0.069 nan 8.240 nan 0.000 0.500 148 F N 3.616 123.164 119.950 -0.669 0.000 2.602 148 F HA 0.316 4.846 4.527 0.005 0.000 0.367 148 F C -1.488 173.958 175.800 -0.591 0.000 1.126 148 F CA -1.769 55.570 58.000 -1.101 0.000 1.321 148 F CB 0.802 39.387 39.000 -0.692 0.000 1.094 148 F HN 0.410 nan 8.300 nan 0.000 0.594 149 P HA 0.115 nan 4.420 nan 0.000 0.236 149 P C -0.826 175.955 177.300 -0.866 0.000 1.749 149 P CA 0.253 62.314 63.100 -1.732 0.000 0.994 149 P CB -0.365 30.334 31.700 -1.669 0.000 1.599 150 Y N -1.012 119.080 120.300 -0.346 0.000 2.896 150 Y HA -0.357 4.196 4.550 0.005 0.000 0.466 150 Y C 2.127 177.600 175.900 -0.710 0.000 1.198 150 Y CA 1.107 59.007 58.100 -0.335 0.000 2.512 150 Y CB -1.908 36.357 38.460 -0.324 0.000 1.232 150 Y HN 0.110 nan 8.280 nan 0.000 0.632 151 E N 1.365 120.896 120.200 -1.116 0.000 2.160 151 E HA -0.284 4.069 4.350 0.005 0.000 0.195 151 E C 1.954 178.312 176.600 -0.404 0.000 0.991 151 E CA 2.041 57.901 56.400 -0.901 0.000 0.810 151 E CB -0.275 28.977 29.700 -0.745 0.000 0.742 151 E HN 0.716 nan 8.360 nan 0.000 0.466 152 Q N 0.644 120.232 119.800 -0.354 0.000 2.050 152 Q HA -0.202 4.141 4.340 0.005 0.000 0.202 152 Q C 2.304 178.125 176.000 -0.297 0.000 0.980 152 Q CA 2.174 57.795 55.803 -0.304 0.000 0.840 152 Q CB -0.090 28.426 28.738 -0.370 0.000 0.898 152 Q HN 0.161 nan 8.270 nan 0.000 0.424 153 K N -0.758 119.413 120.400 -0.382 0.000 2.097 153 K HA -0.102 4.221 4.320 0.005 0.000 0.205 153 K C 1.865 178.564 176.600 0.165 0.000 1.050 153 K CA 1.793 58.021 56.287 -0.098 0.000 0.938 153 K CB -0.059 32.383 32.500 -0.097 0.000 0.718 153 K HN 0.192 nan 8.250 nan 0.000 0.442 154 T N 0.432 115.019 114.554 0.056 0.000 2.777 154 T HA -0.105 4.248 4.350 0.005 0.000 0.266 154 T C 1.855 176.412 174.700 -0.239 0.000 1.040 154 T CA 1.360 63.391 62.100 -0.114 0.000 1.141 154 T CB -0.197 68.619 68.868 -0.087 0.000 0.868 154 T HN -0.007 nan 8.240 nan 0.000 0.444 155 V N 0.410 120.160 119.914 -0.274 0.000 2.287 155 V HA -0.186 3.937 4.120 0.005 0.000 0.248 155 V C 2.077 177.727 176.094 -0.740 0.000 1.053 155 V CA 1.681 63.688 62.300 -0.489 0.000 1.027 155 V CB -0.656 30.851 31.823 -0.527 0.000 0.646 155 V HN 0.477 nan 8.190 nan 0.000 0.447 156 Y N 0.681 120.592 120.300 -0.647 0.000 2.242 156 Y HA -0.144 4.409 4.550 0.005 0.000 0.291 156 Y C 2.438 178.192 175.900 -0.244 0.000 1.137 156 Y CA 2.039 59.762 58.100 -0.628 0.000 1.181 156 Y CB 0.145 38.523 38.460 -0.137 0.000 0.989 156 Y HN 0.357 nan 8.280 nan 0.000 0.527 157 E N -2.777 117.415 120.200 -0.013 0.000 2.413 157 E HA -0.051 4.302 4.350 0.005 0.000 0.203 157 E C 0.999 177.638 176.600 0.065 0.000 0.957 157 E CA 0.202 56.672 56.400 0.116 0.000 0.950 157 E CB 0.115 30.103 29.700 0.480 0.000 0.957 157 E HN 0.510 nan 8.360 nan 0.000 0.497 158 Y N -0.005 120.101 120.300 -0.322 0.000 2.382 158 Y HA -0.009 4.544 4.550 0.005 0.000 0.292 158 Y C 1.963 177.694 175.900 -0.281 0.000 1.151 158 Y CA 0.547 58.370 58.100 -0.461 0.000 1.198 158 Y CB 0.274 38.102 38.460 -1.053 0.000 1.195 158 Y HN -0.212 nan 8.280 nan 0.000 0.530 159 V N -0.155 119.725 119.914 -0.057 0.000 2.283 159 V HA -0.222 3.901 4.120 0.005 0.000 0.243 159 V C 2.061 178.170 176.094 0.025 0.000 1.039 159 V CA 1.678 63.971 62.300 -0.012 0.000 1.016 159 V CB -0.802 30.963 31.823 -0.096 0.000 0.650 159 V HN 0.302 nan 8.190 nan 0.000 0.449 160 F N 0.485 120.223 119.950 -0.353 0.000 2.091 160 F HA -0.072 4.457 4.527 0.004 0.000 0.299 160 F C 0.133 175.797 175.800 -0.227 0.000 1.103 160 F CA 1.213 58.907 58.000 -0.511 0.000 1.228 160 F CB -2.592 35.821 39.000 -0.979 0.000 0.984 160 F HN 0.292 nan 8.300 nan 0.000 0.477 161 P HA -0.135 nan 4.420 nan 0.000 0.220 161 P C 1.193 178.480 177.300 -0.021 0.000 1.148 161 P CA 1.624 64.707 63.100 -0.029 0.000 0.803 161 P CB -0.123 31.529 31.700 -0.081 0.000 0.782 162 R N -0.268 120.207 120.500 -0.042 0.000 2.299 162 R HA 0.170 4.513 4.340 0.005 0.000 0.197 162 R C 1.101 177.421 176.300 0.033 0.000 0.971 162 R CA 0.475 56.556 56.100 -0.032 0.000 1.030 162 R CB -0.374 29.880 30.300 -0.076 0.000 0.932 162 R HN 0.328 nan 8.270 nan 0.000 0.477 163 I N -1.663 118.960 120.570 0.089 0.000 2.976 163 I HA 0.392 4.565 4.170 0.005 0.000 0.328 163 I C -2.619 173.575 176.117 0.129 0.000 1.396 163 I CA -2.528 58.845 61.300 0.122 0.000 0.869 163 I CB 0.827 38.938 38.000 0.186 0.000 2.156 163 I HN -0.313 nan 8.210 nan 0.000 0.595 164 P HA 0.095 nan 4.420 nan 0.000 0.265 164 P C 1.085 178.318 177.300 -0.111 0.000 1.193 164 P CA 1.348 64.441 63.100 -0.013 0.000 0.765 164 P CB 1.065 32.752 31.700 -0.023 0.000 0.823 165 G N 3.524 112.161 108.800 -0.273 0.000 2.179 165 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 165 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 165 G C 0.821 175.560 174.900 -0.268 0.000 0.977 165 G CA -0.099 44.837 45.100 -0.274 0.000 0.641 165 G HN 0.595 nan 8.290 nan 0.000 0.533 166 R N -0.567 119.795 120.500 -0.229 0.000 2.546 166 R HA 0.397 4.740 4.340 0.005 0.000 0.320 166 R C 0.023 176.321 176.300 -0.003 0.000 1.021 166 R CA 0.326 56.383 56.100 -0.072 0.000 1.088 166 R CB 0.378 30.699 30.300 0.035 0.000 1.278 166 R HN 0.690 nan 8.270 nan 0.000 0.557 167 Y N -2.092 118.059 120.300 -0.248 0.000 2.562 167 Y HA 0.682 5.235 4.550 0.004 0.000 0.345 167 Y C -0.923 174.760 175.900 -0.362 0.000 1.045 167 Y CA -1.586 56.308 58.100 -0.344 0.000 1.028 167 Y CB 1.340 39.311 38.460 -0.814 0.000 1.297 167 Y HN -0.228 nan 8.280 nan 0.000 0.463 168 I N 2.949 123.387 120.570 -0.220 0.000 2.545 168 I HA 0.523 4.696 4.170 0.005 0.000 0.292 168 I C -1.157 174.857 176.117 -0.172 0.000 1.040 168 I CA -1.375 59.749 61.300 -0.292 0.000 1.068 168 I CB 2.304 40.064 38.000 -0.399 0.000 1.251 168 I HN 0.482 nan 8.210 nan 0.000 0.424 169 V N 5.153 124.981 119.914 -0.144 0.000 2.370 169 V HA 0.347 4.470 4.120 0.005 0.000 0.283 169 V C -0.442 175.556 176.094 -0.160 0.000 1.023 169 V CA -0.492 61.804 62.300 -0.007 0.000 0.857 169 V CB 0.947 32.889 31.823 0.198 0.000 0.985 169 V HN 0.626 nan 8.190 nan 0.000 0.443 170 H N 1.330 120.369 119.070 -0.051 0.000 2.615 170 H HA 0.466 5.025 4.556 0.005 0.000 0.346 170 H C -0.371 175.026 175.328 0.116 0.000 1.200 170 H CA -0.847 55.221 56.048 0.035 0.000 1.264 170 H CB 0.786 30.540 29.762 -0.012 0.000 1.699 170 H HN 0.531 nan 8.280 nan 0.000 0.567 171 D N 2.147 122.646 120.400 0.164 0.000 2.443 171 D HA 0.007 4.650 4.640 0.005 0.000 0.239 171 D C -1.485 174.585 176.300 -0.383 0.000 1.136 171 D CA -1.259 52.546 54.000 -0.324 0.000 0.879 171 D CB 0.861 41.468 40.800 -0.321 0.000 1.195 171 D HN 0.428 nan 8.370 nan 0.000 0.443 172 P HA 0.011 nan 4.420 nan 0.000 0.262 172 P C 0.615 177.559 177.300 -0.592 0.000 1.304 172 P CA 0.208 62.968 63.100 -0.566 0.000 0.859 172 P CB 0.136 31.555 31.700 -0.468 0.000 1.310 173 Y N 1.280 121.328 120.300 -0.420 0.000 2.274 173 Y HA -0.126 4.427 4.550 0.005 0.000 0.290 173 Y C 2.621 178.363 175.900 -0.262 0.000 1.145 173 Y CA 1.929 59.732 58.100 -0.496 0.000 1.203 173 Y CB -1.786 36.269 38.460 -0.674 0.000 0.984 173 Y HN 0.142 nan 8.280 nan 0.000 0.533 174 T N -4.251 110.231 114.554 -0.120 0.000 3.000 174 T HA 0.171 4.524 4.350 0.005 0.000 0.248 174 T C 1.416 175.866 174.700 -0.416 0.000 1.034 174 T CA 0.314 62.288 62.100 -0.210 0.000 1.060 174 T CB -0.501 68.317 68.868 -0.084 0.000 0.983 174 T HN 0.274 nan 8.240 nan 0.000 0.482 175 L N 0.141 121.110 121.223 -0.424 0.000 2.701 175 L HA 0.496 4.839 4.340 0.005 0.000 0.238 175 L C 0.739 177.294 176.870 -0.525 0.000 1.106 175 L CA 0.030 54.584 54.840 -0.477 0.000 0.898 175 L CB 0.368 42.133 42.059 -0.489 0.000 1.188 175 L HN 0.175 nan 8.230 nan 0.000 0.508 176 N N -0.017 118.366 118.700 -0.528 0.000 2.673 176 N HA 0.059 4.802 4.740 0.005 0.000 0.265 176 N C -1.284 174.190 175.510 -0.060 0.000 1.709 176 N CA -0.292 52.606 53.050 -0.254 0.000 0.792 176 N CB 0.528 38.863 38.487 -0.253 0.000 1.286 176 N HN -0.070 nan 8.380 nan 0.000 0.506 177 C N 2.959 122.239 119.300 -0.033 0.000 2.311 177 C HA 0.457 4.920 4.460 0.005 0.000 0.357 177 C C 0.675 175.773 174.990 0.180 0.000 1.086 177 C CA -0.692 58.385 59.018 0.097 0.000 1.486 177 C CB -2.098 25.668 27.740 0.042 0.000 1.974 177 C HN 0.455 nan 8.230 nan 0.000 0.508 178 I N 6.560 127.294 120.570 0.272 0.000 2.662 178 I HA -0.034 4.139 4.170 0.005 0.000 0.285 178 I C 1.533 177.679 176.117 0.049 0.000 1.161 178 I CA 0.178 61.528 61.300 0.083 0.000 1.415 178 I CB 0.714 38.698 38.000 -0.026 0.000 1.385 178 I HN 0.488 nan 8.210 nan 0.000 0.552 179 V N 6.620 126.524 119.914 -0.017 0.000 2.252 179 V HA -0.309 3.814 4.120 0.005 0.000 0.249 179 V C 2.195 178.256 176.094 -0.055 0.000 1.056 179 V CA 2.059 64.344 62.300 -0.026 0.000 1.022 179 V CB -0.619 31.135 31.823 -0.115 0.000 0.641 179 V HN 0.770 nan 8.190 nan 0.000 0.445 180 K N -0.430 119.899 120.400 -0.117 0.000 2.228 180 K HA 0.095 4.418 4.320 0.005 0.000 0.202 180 K C 2.161 178.599 176.600 -0.271 0.000 1.051 180 K CA 1.056 57.249 56.287 -0.155 0.000 0.960 180 K CB -0.208 32.207 32.500 -0.141 0.000 0.743 180 K HN 0.484 nan 8.250 nan 0.000 0.458 181 A N 0.365 122.973 122.820 -0.354 0.000 1.903 181 A HA -0.043 4.280 4.320 0.005 0.000 0.213 181 A C 0.471 177.614 177.584 -0.735 0.000 1.185 181 A CA 0.888 52.507 52.037 -0.697 0.000 0.628 181 A CB -0.085 18.479 19.000 -0.727 0.000 0.830 181 A HN 0.241 nan 8.150 nan 0.000 0.446 182 Y N -0.252 120.051 120.300 0.004 0.000 2.525 182 Y HA 0.281 4.834 4.550 0.005 0.000 0.365 182 Y C -1.746 174.212 175.900 0.097 0.000 0.929 182 Y CA -2.761 55.428 58.100 0.148 0.000 1.196 182 Y CB 0.226 38.869 38.460 0.304 0.000 1.232 182 Y HN 0.272 nan 8.280 nan 0.000 0.613 183 P HA -0.232 nan 4.420 nan 0.000 0.218 183 P C 1.004 178.333 177.300 0.048 0.000 1.146 183 P CA 1.731 64.854 63.100 0.039 0.000 0.813 183 P CB 0.471 32.151 31.700 -0.034 0.000 0.778 184 E N -0.991 119.224 120.200 0.026 0.000 2.435 184 E HA -0.143 4.210 4.350 0.005 0.000 0.195 184 E C 1.394 177.883 176.600 -0.185 0.000 1.029 184 E CA 0.845 57.184 56.400 -0.102 0.000 0.865 184 E CB -0.971 28.618 29.700 -0.185 0.000 0.833 184 E HN 0.448 nan 8.360 nan 0.000 0.510 185 H N 0.172 119.284 119.070 0.071 0.000 2.648 185 H HA 0.211 4.770 4.556 0.005 0.000 0.265 185 H C 2.024 177.385 175.328 0.055 0.000 0.961 185 H CA 0.325 56.407 56.048 0.056 0.000 1.185 185 H CB 0.861 30.668 29.762 0.076 0.000 1.449 185 H HN 0.007 nan 8.280 nan 0.000 0.523 186 V N 2.319 122.327 119.914 0.156 0.000 2.332 186 V HA -0.324 3.799 4.120 0.005 0.000 0.248 186 V C 2.605 178.741 176.094 0.070 0.000 1.055 186 V CA 2.361 64.724 62.300 0.105 0.000 1.038 186 V CB -0.389 31.498 31.823 0.106 0.000 0.651 186 V HN 0.514 nan 8.190 nan 0.000 0.450 187 K N 0.076 120.513 120.400 0.062 0.000 2.160 187 K HA -0.225 4.098 4.320 0.005 0.000 0.206 187 K C 1.158 177.789 176.600 0.052 0.000 1.047 187 K CA 2.212 58.529 56.287 0.049 0.000 0.930 187 K CB -0.307 32.213 32.500 0.033 0.000 0.720 187 K HN 0.412 nan 8.250 nan 0.000 0.450 188 D N 0.666 121.106 120.400 0.066 0.000 2.369 188 D HA 0.170 4.813 4.640 0.005 0.000 0.211 188 D C -0.019 176.317 176.300 0.061 0.000 1.077 188 D CA 0.130 54.183 54.000 0.088 0.000 0.842 188 D CB 0.686 41.555 40.800 0.116 0.000 0.947 188 D HN 0.388 nan 8.370 nan 0.000 0.509 189 A N 0.696 123.507 122.820 -0.015 0.000 2.351 189 A HA 0.276 4.599 4.320 0.005 0.000 0.257 189 A C 1.008 178.381 177.584 -0.352 0.000 1.087 189 A CA -0.376 51.559 52.037 -0.170 0.000 0.798 189 A CB 0.884 19.809 19.000 -0.126 0.000 1.033 189 A HN 0.119 nan 8.150 nan 0.000 0.488 190 L N 1.227 122.003 121.223 -0.744 0.000 2.121 190 L HA 0.351 4.694 4.340 0.005 0.000 0.200 190 L C -0.108 176.291 176.870 -0.784 0.000 1.077 190 L CA 1.428 55.678 54.840 -0.983 0.000 0.766 190 L CB -0.346 40.661 42.059 -1.752 0.000 0.931 190 L HN 0.538 nan 8.230 nan 0.000 0.452 191 F N 0.495 120.152 119.950 -0.487 0.000 2.385 191 F HA 0.490 5.020 4.527 0.004 0.000 0.360 191 F C -0.083 175.480 175.800 -0.394 0.000 1.122 191 F CA -1.257 56.483 58.000 -0.433 0.000 1.090 191 F CB 0.739 39.499 39.000 -0.401 0.000 1.150 191 F HN -0.371 nan 8.300 nan 0.000 0.472 192 V N 3.446 123.164 119.914 -0.326 0.000 2.435 192 V HA 0.328 4.451 4.120 0.005 0.000 0.290 192 V C -0.546 175.360 176.094 -0.314 0.000 1.030 192 V CA -0.791 61.277 62.300 -0.386 0.000 0.881 192 V CB 1.561 33.005 31.823 -0.632 0.000 0.983 192 V HN 0.776 nan 8.190 nan 0.000 0.445 193 H N 4.642 123.593 119.070 -0.198 0.000 2.589 193 H HA 0.474 5.033 4.556 0.006 0.000 0.335 193 H C -0.009 175.269 175.328 -0.085 0.000 1.019 193 H CA -0.988 54.997 56.048 -0.105 0.000 1.213 193 H CB 1.484 31.219 29.762 -0.045 0.000 1.472 193 H HN 0.637 nan 8.280 nan 0.000 0.508 194 M N 5.285 125.008 119.600 0.205 0.000 3.057 194 M HA 0.095 4.578 4.480 0.005 0.000 0.246 194 M C 0.472 176.763 176.300 -0.016 0.000 1.289 194 M CA -0.285 55.006 55.300 -0.015 0.000 1.161 194 M CB -0.311 32.236 32.600 -0.088 0.000 1.302 194 M HN 0.492 nan 8.290 nan 0.000 0.483 198 S N 1.265 116.948 115.700 -0.027 0.000 2.645 198 S HA 0.448 4.921 4.470 0.005 0.000 0.266 198 S C 1.434 176.014 174.600 -0.033 0.000 1.258 198 S CA -0.763 57.436 58.200 -0.002 0.000 0.990 198 S CB 1.363 64.574 63.200 0.017 0.000 0.967 198 S HN 1.001 nan 8.310 nan 0.000 0.556 199 R N 0.538 121.058 120.500 0.033 0.000 2.113 199 R HA -0.206 4.137 4.340 0.005 0.000 0.244 199 R C 2.317 178.655 176.300 0.063 0.000 1.142 199 R CA 1.880 58.032 56.100 0.087 0.000 0.953 199 R CB -1.277 29.154 30.300 0.219 0.000 0.860 199 R HN 0.867 nan 8.270 nan 0.000 0.438 200 A N 0.852 123.707 122.820 0.058 0.000 1.933 200 A HA -0.186 4.137 4.320 0.005 0.000 0.218 200 A C 1.943 179.543 177.584 0.026 0.000 1.175 200 A CA 1.678 53.745 52.037 0.050 0.000 0.628 200 A CB -0.407 18.618 19.000 0.040 0.000 0.814 200 A HN 0.538 nan 8.150 nan 0.000 0.444 201 E N -0.657 119.543 120.200 -0.000 0.000 2.106 201 E HA -0.163 4.190 4.350 0.005 0.000 0.192 201 E C 2.335 178.925 176.600 -0.017 0.000 0.984 201 E CA 0.963 57.360 56.400 -0.006 0.000 0.806 201 E CB -0.125 29.563 29.700 -0.020 0.000 0.750 201 E HN 0.552 nan 8.360 nan 0.000 0.458 202 R N 0.775 121.202 120.500 -0.121 0.000 2.073 202 R HA -0.128 4.215 4.340 0.005 0.000 0.234 202 R C 1.899 178.186 176.300 -0.021 0.000 1.134 202 R CA 1.495 57.455 56.100 -0.234 0.000 0.952 202 R CB -0.111 29.644 30.300 -0.907 0.000 0.850 202 R HN 0.122 nan 8.270 nan 0.000 0.433 203 D N 0.341 120.782 120.400 0.069 0.000 2.123 203 D HA -0.188 4.455 4.640 0.005 0.000 0.196 203 D C 1.694 178.034 176.300 0.066 0.000 0.992 203 D CA 1.099 55.176 54.000 0.128 0.000 0.833 203 D CB -0.165 40.710 40.800 0.125 0.000 0.954 203 D HN 0.318 nan 8.370 nan 0.000 0.455 204 E N -0.319 119.912 120.200 0.052 0.000 2.077 204 E HA -0.209 4.144 4.350 0.005 0.000 0.193 204 E C 2.066 178.685 176.600 0.032 0.000 0.989 204 E CA 0.707 57.127 56.400 0.034 0.000 0.800 204 E CB 0.024 29.744 29.700 0.034 0.000 0.746 204 E HN 0.400 nan 8.360 nan 0.000 0.452 205 H N -0.271 118.783 119.070 -0.026 0.000 2.353 205 H HA -0.084 4.475 4.556 0.005 0.000 0.300 205 H C 1.817 177.106 175.328 -0.065 0.000 1.090 205 H CA 1.298 57.329 56.048 -0.028 0.000 1.327 205 H CB 0.203 29.960 29.762 -0.009 0.000 1.383 205 H HN 0.198 nan 8.280 nan 0.000 0.508 206 M N 0.926 120.521 119.600 -0.009 0.000 2.549 206 M HA -0.061 4.422 4.480 0.005 0.000 0.260 206 M C 1.653 177.867 176.300 -0.143 0.000 1.076 206 M CA 0.810 56.043 55.300 -0.112 0.000 1.090 206 M CB -0.690 31.907 32.600 -0.004 0.000 1.418 206 M HN 0.350 nan 8.290 nan 0.000 0.486 207 E N -0.296 119.840 120.200 -0.106 0.000 2.418 207 E HA -0.057 4.296 4.350 0.005 0.000 0.197 207 E C 0.041 176.570 176.600 -0.118 0.000 1.026 207 E CA 0.497 56.842 56.400 -0.092 0.000 0.862 207 E CB 0.139 29.806 29.700 -0.055 0.000 0.799 207 E HN 0.367 nan 8.360 nan 0.000 0.518 208 M N 0.000 119.492 119.600 -0.180 0.000 2.572 208 M HA 0.000 4.483 4.480 0.005 0.000 0.227 208 M CA 0.000 55.197 55.300 -0.171 0.000 0.988 208 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 208 M HN 0.000 nan 8.290 nan 0.000 0.411