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 1jof_1_D DATA FIRST_RESID 1 DATA SEQUENCE PLHHLXIGTW TPPGAIFTVQ FDDEKLTCKL IKRTEIPQDE PISWXTFDHE DATA SEQUENCE RKNIYGAAXK KWSSFAVKSP TEIVHEASHP IGGHPRANDA DTNTRAIFLL DATA SEQUENCE AAKQPPYAVY ANPFYKFAGY GNVFSVSETG KLEKNVQNYE YQENTGIHGX DATA SEQUENCE VFDPTETYLY SADLTANKLW THRKLASGEV ELVGSVDAPD PGDHPRWVAX DATA SEQUENCE HPTGNYLYAL XEAGNRICEY VIDPATHXPV YTHHSFPLIP PGIPDRDPET DATA SEQUENCE GKGLYRADVC ALTFSGKYXF ASSRANKFEL QGYIAGFKLR DCGSIEKQLF DATA SEQUENCE LSPTPTSGGH SNAVSPCPWS DEWXAITDDQ EGWLEIYRWK DEFLHRVARV DATA SEQUENCE RIPEPGFGXN AIWYD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.033 177.300 -0.445 0.000 1.155 1 P CA 0.000 62.963 63.100 -0.229 0.000 0.800 1 P CB 0.000 31.589 31.700 -0.185 0.000 0.726 2 L N 1.355 122.316 121.223 -0.438 0.000 2.325 2 L HA 0.609 4.947 4.340 -0.003 0.000 0.279 2 L C -0.038 176.449 176.870 -0.638 0.000 1.054 2 L CA -0.736 53.825 54.840 -0.464 0.000 0.804 2 L CB 0.798 42.735 42.059 -0.204 0.000 1.200 2 L HN 0.370 nan 8.230 nan 0.000 0.436 3 H N 0.414 119.400 119.070 -0.140 0.000 2.865 3 H HA 0.555 5.110 4.556 -0.002 0.000 0.372 3 H C -1.213 174.000 175.328 -0.192 0.000 1.173 3 H CA -0.792 55.324 56.048 0.113 0.000 1.147 3 H CB 2.142 32.146 29.762 0.405 0.000 1.805 3 H HN 0.542 nan 8.280 nan 0.000 0.553 4 H N 0.178 119.533 119.070 0.475 0.000 2.717 4 H HA 0.495 5.050 4.556 -0.002 0.000 0.366 4 H C -0.647 174.836 175.328 0.259 0.000 1.132 4 H CA -0.495 55.739 56.048 0.309 0.000 1.180 4 H CB 1.612 31.526 29.762 0.252 0.000 1.678 4 H HN 0.218 nan 8.280 nan 0.000 0.537 8 G N 1.253 110.054 108.800 0.002 0.000 2.795 8 G HA2 0.896 4.855 3.960 -0.003 0.000 0.267 8 G HA3 0.896 4.855 3.960 -0.003 0.000 0.267 8 G C -0.852 174.095 174.900 0.077 0.000 1.362 8 G CA -0.100 45.046 45.100 0.076 0.000 1.048 8 G HN 0.759 nan 8.290 nan 0.000 0.547 9 T N -3.799 110.838 114.554 0.138 0.000 2.896 9 T HA 0.338 4.686 4.350 -0.003 0.000 0.297 9 T C 0.107 174.932 174.700 0.208 0.000 1.108 9 T CA -0.691 61.507 62.100 0.163 0.000 1.004 9 T CB 2.002 71.013 68.868 0.240 0.000 1.159 9 T HN 0.707 nan 8.240 nan 0.000 0.499 10 W N 1.431 122.744 121.300 0.022 0.000 3.003 10 W HA 0.262 4.922 4.660 0.000 0.000 0.257 10 W C -0.665 175.854 176.519 -0.001 0.000 1.308 10 W CA 0.110 57.453 57.345 -0.002 0.000 1.529 10 W CB 0.203 29.639 29.460 -0.041 0.000 1.115 10 W HN 0.666 nan 8.180 nan 0.000 0.659 11 T N 0.566 115.151 114.554 0.051 0.000 2.883 11 T HA 0.335 4.684 4.350 -0.003 0.000 0.301 11 T C -2.682 172.030 174.700 0.020 0.000 1.158 11 T CA -1.030 61.056 62.100 -0.023 0.000 1.007 11 T CB 2.341 71.265 68.868 0.094 0.000 1.186 11 T HN -0.419 nan 8.240 nan 0.000 0.499 12 P HA 0.299 nan 4.420 nan 0.000 0.274 12 P C -2.505 174.821 177.300 0.043 0.000 1.237 12 P CA -1.242 61.863 63.100 0.008 0.000 0.793 12 P CB -0.104 31.585 31.700 -0.018 0.000 0.977 13 P HA 0.111 nan 4.420 nan 0.000 0.279 13 P C 0.053 177.376 177.300 0.039 0.000 1.239 13 P CA -0.003 63.114 63.100 0.029 0.000 0.789 13 P CB 0.570 32.284 31.700 0.023 0.000 0.933 14 G N 1.532 110.337 108.800 0.009 0.000 2.441 14 G HA2 0.467 4.426 3.960 -0.003 0.000 0.243 14 G HA3 0.467 4.426 3.960 -0.003 0.000 0.243 14 G C -0.579 174.302 174.900 -0.032 0.000 1.281 14 G CA 0.050 45.152 45.100 0.004 0.000 0.854 14 G HN 0.774 nan 8.290 nan 0.000 0.560 15 A N 1.550 124.339 122.820 -0.051 0.000 2.590 15 A HA 0.590 4.908 4.320 -0.003 0.000 0.296 15 A C -0.974 176.461 177.584 -0.248 0.000 1.050 15 A CA -0.654 51.246 52.037 -0.228 0.000 0.697 15 A CB 0.845 19.605 19.000 -0.402 0.000 1.277 15 A HN 0.703 nan 8.150 nan 0.000 0.411 16 I N 1.616 121.959 120.570 -0.377 0.000 2.362 16 I HA 0.473 4.641 4.170 -0.003 0.000 0.289 16 I C -1.179 174.747 176.117 -0.319 0.000 0.994 16 I CA -0.342 60.802 61.300 -0.259 0.000 1.158 16 I CB 1.284 39.073 38.000 -0.351 0.000 1.315 16 I HN 0.532 nan 8.210 nan 0.000 0.451 17 F N 3.329 123.268 119.950 -0.019 0.000 2.421 17 F HA 0.407 4.933 4.527 -0.002 0.000 0.337 17 F C 0.613 176.407 175.800 -0.009 0.000 1.105 17 F CA -0.566 57.431 58.000 -0.005 0.000 1.049 17 F CB 1.669 40.697 39.000 0.046 0.000 1.139 17 F HN 0.238 nan 8.300 nan 0.000 0.479 18 T N 3.371 118.003 114.554 0.130 0.000 2.788 18 T HA 0.514 4.862 4.350 -0.003 0.000 0.296 18 T C -0.442 174.330 174.700 0.119 0.000 1.009 18 T CA -0.505 61.656 62.100 0.101 0.000 0.949 18 T CB 0.896 69.793 68.868 0.049 0.000 0.946 18 T HN 0.238 nan 8.240 nan 0.000 0.453 19 V N 4.011 123.990 119.914 0.108 0.000 2.483 19 V HA 0.456 4.575 4.120 -0.003 0.000 0.295 19 V C 0.091 176.214 176.094 0.047 0.000 1.035 19 V CA -0.833 61.507 62.300 0.067 0.000 0.896 19 V CB 1.810 33.654 31.823 0.035 0.000 0.986 19 V HN 0.788 nan 8.190 nan 0.000 0.447 20 Q N 3.196 123.003 119.800 0.012 0.000 2.293 20 Q HA 0.537 4.876 4.340 -0.003 0.000 0.261 20 Q C -1.771 174.233 176.000 0.007 0.000 0.960 20 Q CA -0.584 55.152 55.803 -0.112 0.000 0.882 20 Q CB 1.638 30.308 28.738 -0.113 0.000 1.275 20 Q HN 0.647 nan 8.270 nan 0.000 0.445 21 F N 4.156 124.007 119.950 -0.165 0.000 2.477 21 F HA 0.341 4.867 4.527 -0.001 0.000 0.335 21 F C -1.237 174.514 175.800 -0.081 0.000 1.130 21 F CA -1.277 56.670 58.000 -0.088 0.000 0.948 21 F CB 1.501 40.477 39.000 -0.040 0.000 1.154 21 F HN 0.498 nan 8.300 nan 0.000 0.439 22 D N 5.143 125.196 120.400 -0.578 0.000 2.347 22 D HA 0.107 4.745 4.640 -0.003 0.000 0.235 22 D C 0.466 176.173 176.300 -0.988 0.000 1.149 22 D CA -0.107 53.535 54.000 -0.597 0.000 0.850 22 D CB 1.026 41.655 40.800 -0.285 0.000 1.061 22 D HN 0.707 nan 8.370 nan 0.000 0.487 23 D N 2.215 122.038 120.400 -0.963 0.000 2.378 23 D HA -0.097 4.542 4.640 -0.003 0.000 0.227 23 D C 1.012 177.183 176.300 -0.215 0.000 1.012 23 D CA 0.688 54.216 54.000 -0.786 0.000 0.905 23 D CB 0.209 40.794 40.800 -0.359 0.000 0.895 23 D HN 0.479 nan 8.370 nan 0.000 0.532 24 E N -0.187 119.903 120.200 -0.183 0.000 2.162 24 E HA 0.121 4.469 4.350 -0.003 0.000 0.193 24 E C 1.580 178.160 176.600 -0.033 0.000 0.953 24 E CA 0.185 56.556 56.400 -0.049 0.000 0.849 24 E CB 0.335 30.007 29.700 -0.047 0.000 0.810 24 E HN 0.092 nan 8.360 nan 0.000 0.470 25 K N 0.363 120.716 120.400 -0.078 0.000 2.356 25 K HA 0.164 4.483 4.320 -0.003 0.000 0.195 25 K C -0.022 176.576 176.600 -0.003 0.000 1.037 25 K CA 0.114 56.381 56.287 -0.034 0.000 1.014 25 K CB 0.500 32.973 32.500 -0.045 0.000 0.815 25 K HN 0.057 nan 8.250 nan 0.000 0.507 26 L N 2.416 123.617 121.223 -0.036 0.000 3.632 26 L HA -0.215 4.123 4.340 -0.003 0.000 0.510 26 L C -0.260 176.697 176.870 0.145 0.000 1.299 26 L CA 0.436 55.339 54.840 0.105 0.000 0.829 26 L CB -2.228 39.940 42.059 0.182 0.000 1.559 26 L HN 0.336 nan 8.230 nan 0.000 0.857 27 T N -3.664 110.949 114.554 0.099 0.000 2.901 27 T HA 0.744 5.093 4.350 -0.003 0.000 0.293 27 T C -0.375 174.430 174.700 0.175 0.000 1.084 27 T CA -0.767 61.400 62.100 0.113 0.000 1.008 27 T CB 2.620 71.513 68.868 0.041 0.000 1.170 27 T HN 0.143 nan 8.240 nan 0.000 0.509 28 C N 1.301 120.679 119.300 0.130 0.000 2.498 28 C HA 1.021 5.479 4.460 -0.003 0.000 0.316 28 C C 0.121 175.146 174.990 0.059 0.000 1.209 28 C CA -0.292 58.795 59.018 0.115 0.000 1.518 28 C CB 0.473 28.273 27.740 0.100 0.000 2.147 28 C HN 1.363 nan 8.230 nan 0.000 0.483 29 K N 2.320 122.743 120.400 0.039 0.000 2.498 29 K HA 0.771 5.090 4.320 -0.003 0.000 0.254 29 K C -1.238 175.370 176.600 0.013 0.000 0.933 29 K CA -0.558 55.738 56.287 0.016 0.000 0.806 29 K CB 1.346 33.853 32.500 0.010 0.000 1.301 29 K HN 0.752 nan 8.250 nan 0.000 0.432 30 L N 3.335 124.556 121.223 -0.004 0.000 2.319 30 L HA 0.548 4.886 4.340 -0.003 0.000 0.280 30 L C 0.847 177.731 176.870 0.022 0.000 1.099 30 L CA -0.164 54.681 54.840 0.008 0.000 0.828 30 L CB 0.472 42.516 42.059 -0.024 0.000 1.150 30 L HN 0.828 nan 8.230 nan 0.000 0.442 31 I N 0.843 121.439 120.570 0.043 0.000 4.154 31 I HA 0.514 4.683 4.170 -0.003 0.000 0.334 31 I C -0.194 175.934 176.117 0.019 0.000 1.371 31 I CA -0.318 61.003 61.300 0.036 0.000 1.110 31 I CB 0.165 38.203 38.000 0.064 0.000 1.085 31 I HN 0.547 nan 8.210 nan 0.000 0.398 32 K N 1.895 122.305 120.400 0.016 0.000 2.592 32 K HA 0.406 4.724 4.320 -0.003 0.000 0.259 32 K C -1.541 175.008 176.600 -0.085 0.000 0.937 32 K CA -0.461 55.807 56.287 -0.031 0.000 0.874 32 K CB 1.540 34.015 32.500 -0.042 0.000 1.339 32 K HN 0.232 nan 8.250 nan 0.000 0.425 33 R N 3.016 123.418 120.500 -0.163 0.000 2.352 33 R HA 0.440 4.779 4.340 -0.003 0.000 0.304 33 R C -1.054 175.051 176.300 -0.324 0.000 1.104 33 R CA -0.342 55.525 56.100 -0.388 0.000 0.991 33 R CB 1.047 31.140 30.300 -0.345 0.000 1.140 33 R HN 0.648 nan 8.270 nan 0.000 0.540 34 T N 3.432 117.786 114.554 -0.333 0.000 2.729 34 T HA 0.069 4.418 4.350 -0.003 0.000 0.296 34 T C -0.213 174.349 174.700 -0.231 0.000 0.928 34 T CA -0.219 61.748 62.100 -0.221 0.000 1.045 34 T CB 1.027 69.788 68.868 -0.178 0.000 0.902 34 T HN 0.516 nan 8.240 nan 0.000 0.500 35 E N 3.541 123.652 120.200 -0.148 0.000 2.373 35 E HA 0.402 4.751 4.350 -0.003 0.000 0.267 35 E C -0.155 176.418 176.600 -0.044 0.000 1.032 35 E CA -0.384 55.951 56.400 -0.108 0.000 0.889 35 E CB 0.470 30.129 29.700 -0.069 0.000 0.984 35 E HN 0.663 nan 8.360 nan 0.000 0.425 36 I N 0.115 120.663 120.570 -0.037 0.000 3.174 36 I HA 0.528 4.697 4.170 -0.003 0.000 0.313 36 I C -2.558 173.540 176.117 -0.033 0.000 1.155 36 I CA -3.220 58.091 61.300 0.017 0.000 0.977 36 I CB 1.782 39.831 38.000 0.082 0.000 1.248 36 I HN 0.294 nan 8.210 nan 0.000 0.453 37 P HA -0.058 nan 4.420 nan 0.000 0.252 37 P C 0.792 178.069 177.300 -0.038 0.000 1.136 37 P CA 1.156 64.216 63.100 -0.066 0.000 0.778 37 P CB 0.535 32.169 31.700 -0.110 0.000 0.722 38 Q N 4.146 123.931 119.800 -0.025 0.000 2.197 38 Q HA -0.259 4.080 4.340 -0.003 0.000 0.211 38 Q C 1.261 177.247 176.000 -0.023 0.000 0.993 38 Q CA 2.300 58.091 55.803 -0.020 0.000 0.883 38 Q CB -1.217 27.512 28.738 -0.014 0.000 0.916 38 Q HN 0.712 nan 8.270 nan 0.000 0.418 39 D N -1.485 118.897 120.400 -0.030 0.000 2.388 39 D HA 0.103 4.742 4.640 -0.003 0.000 0.221 39 D C -0.214 176.056 176.300 -0.050 0.000 1.133 39 D CA 0.158 54.134 54.000 -0.039 0.000 0.831 39 D CB 0.159 40.936 40.800 -0.038 0.000 0.962 39 D HN 0.716 nan 8.370 nan 0.000 0.502 40 E N 1.787 121.961 120.200 -0.042 0.000 3.582 40 E HA 0.180 4.529 4.350 -0.003 0.000 0.217 40 E C -2.416 174.173 176.600 -0.018 0.000 1.092 40 E CA -1.672 54.705 56.400 -0.040 0.000 1.365 40 E CB 1.056 30.733 29.700 -0.038 0.000 1.278 40 E HN 0.279 nan 8.360 nan 0.000 0.439 41 P HA 0.044 nan 4.420 nan 0.000 0.271 41 P C -0.132 177.173 177.300 0.008 0.000 1.216 41 P CA 0.219 63.318 63.100 -0.002 0.000 0.776 41 P CB 1.040 32.735 31.700 -0.008 0.000 0.881 42 I N 2.752 123.342 120.570 0.033 0.000 2.291 42 I HA 0.027 4.196 4.170 -0.003 0.000 0.290 42 I C 1.613 177.794 176.117 0.105 0.000 1.050 42 I CA -0.076 61.258 61.300 0.057 0.000 1.245 42 I CB 0.653 38.660 38.000 0.011 0.000 1.405 42 I HN 0.346 nan 8.210 nan 0.000 0.478 43 S N 5.755 121.561 115.700 0.177 0.000 2.527 43 S HA 0.058 4.527 4.470 -0.003 0.000 0.222 43 S C 0.161 175.019 174.600 0.429 0.000 0.985 43 S CA -0.180 58.206 58.200 0.310 0.000 0.921 43 S CB 0.344 63.775 63.200 0.384 0.000 0.772 43 S HN 0.776 nan 8.310 nan 0.000 0.529 47 F N 2.811 122.837 119.950 0.127 0.000 2.378 47 F HA 0.449 4.975 4.527 -0.003 0.000 0.325 47 F C 1.273 177.160 175.800 0.144 0.000 1.097 47 F CA -0.484 57.568 58.000 0.086 0.000 1.079 47 F CB 1.032 40.126 39.000 0.157 0.000 1.240 47 F HN 0.702 nan 8.300 nan 0.000 0.519 48 D N 0.255 120.838 120.400 0.305 0.000 2.440 48 D HA -0.045 4.594 4.640 -0.003 0.000 0.269 48 D C 1.237 177.737 176.300 0.334 0.000 1.249 48 D CA -0.092 54.136 54.000 0.379 0.000 1.055 48 D CB -0.221 40.773 40.800 0.322 0.000 1.104 48 D HN 0.699 nan 8.370 nan 0.000 0.561 49 H N -1.293 117.877 119.070 0.166 0.000 2.521 49 H HA 0.028 4.582 4.556 -0.003 0.000 0.286 49 H C 0.118 175.481 175.328 0.057 0.000 1.034 49 H CA 1.077 57.194 56.048 0.115 0.000 1.278 49 H CB -0.089 29.710 29.762 0.062 0.000 1.386 49 H HN 0.576 nan 8.280 nan 0.000 0.567 50 E N 0.353 120.325 120.200 -0.379 0.000 2.603 50 E HA 0.213 4.562 4.350 -0.003 0.000 0.211 50 E C -0.052 176.427 176.600 -0.202 0.000 0.995 50 E CA -0.425 55.787 56.400 -0.313 0.000 0.990 50 E CB 0.770 30.203 29.700 -0.444 0.000 1.036 50 E HN 0.202 nan 8.360 nan 0.000 0.475 51 R N 0.541 120.970 120.500 -0.118 0.000 3.641 51 R HA -0.230 4.109 4.340 -0.003 0.000 0.286 51 R C 0.659 176.938 176.300 -0.035 0.000 1.153 51 R CA 0.691 56.660 56.100 -0.218 0.000 0.775 51 R CB -1.184 28.746 30.300 -0.616 0.000 1.215 51 R HN 0.104 nan 8.270 nan 0.000 0.474 52 K N -0.218 120.187 120.400 0.009 0.000 2.361 52 K HA 0.137 4.455 4.320 -0.003 0.000 0.194 52 K C 0.341 176.999 176.600 0.097 0.000 1.032 52 K CA 0.321 56.639 56.287 0.051 0.000 1.048 52 K CB 0.338 32.826 32.500 -0.020 0.000 0.842 52 K HN 0.219 nan 8.250 nan 0.000 0.526 53 N N 0.489 119.245 118.700 0.093 0.000 2.284 53 N HA 0.391 5.129 4.740 -0.003 0.000 0.289 53 N C -1.197 174.258 175.510 -0.093 0.000 1.179 53 N CA -0.522 52.519 53.050 -0.015 0.000 0.774 53 N CB 2.479 40.864 38.487 -0.170 0.000 1.548 53 N HN -0.125 nan 8.380 nan 0.000 0.473 54 I N 2.028 122.515 120.570 -0.139 0.000 2.418 54 I HA 0.330 4.498 4.170 -0.003 0.000 0.287 54 I C -1.019 175.009 176.117 -0.148 0.000 1.008 54 I CA -0.625 60.539 61.300 -0.227 0.000 1.104 54 I CB 1.086 38.961 38.000 -0.209 0.000 1.264 54 I HN 0.370 nan 8.210 nan 0.000 0.438 55 Y N 3.950 124.334 120.300 0.139 0.000 2.361 55 Y HA 0.722 5.271 4.550 -0.003 0.000 0.332 55 Y C 0.776 176.775 175.900 0.164 0.000 1.101 55 Y CA -0.876 57.332 58.100 0.179 0.000 1.137 55 Y CB 2.022 40.562 38.460 0.133 0.000 1.207 55 Y HN 0.536 nan 8.280 nan 0.000 0.463 56 G N 0.254 109.298 108.800 0.407 0.000 2.612 56 G HA2 0.609 4.568 3.960 -0.003 0.000 0.298 56 G HA3 0.609 4.568 3.960 -0.003 0.000 0.298 56 G C -1.617 173.537 174.900 0.424 0.000 1.336 56 G CA -1.102 44.193 45.100 0.326 0.000 0.953 56 G HN 0.784 nan 8.290 nan 0.000 0.482 57 A N 0.299 123.362 122.820 0.405 0.000 2.316 57 A HA 0.790 5.109 4.320 -0.003 0.000 0.311 57 A C 0.588 178.220 177.584 0.079 0.000 1.339 57 A CA 0.365 52.579 52.037 0.296 0.000 0.960 57 A CB -0.032 19.226 19.000 0.430 0.000 1.152 57 A HN 1.707 nan 8.150 nan 0.000 0.547 61 K N -0.229 120.020 120.400 -0.252 0.000 2.444 61 K HA 0.463 4.781 4.320 -0.003 0.000 0.252 61 K C -0.970 175.449 176.600 -0.301 0.000 0.993 61 K CA -0.392 55.775 56.287 -0.199 0.000 0.847 61 K CB 1.293 33.763 32.500 -0.050 0.000 1.340 61 K HN -0.070 nan 8.250 nan 0.000 0.446 62 W N 1.554 122.898 121.300 0.073 0.000 2.336 62 W HA 0.267 4.925 4.660 -0.003 0.000 0.315 62 W C 0.366 176.896 176.519 0.018 0.000 1.016 62 W CA -0.592 56.760 57.345 0.011 0.000 1.318 62 W CB 1.465 30.825 29.460 -0.168 0.000 1.247 62 W HN 0.473 nan 8.180 nan 0.000 0.414 63 S N 1.579 117.457 115.700 0.296 0.000 2.654 63 S HA 0.746 5.215 4.470 -0.003 0.000 0.283 63 S C -0.394 174.391 174.600 0.309 0.000 1.180 63 S CA -0.808 57.536 58.200 0.239 0.000 1.021 63 S CB 1.992 65.317 63.200 0.207 0.000 1.018 63 S HN 0.240 nan 8.310 nan 0.000 0.532 64 S N 0.810 116.589 115.700 0.131 0.000 2.532 64 S HA 0.776 5.244 4.470 -0.003 0.000 0.299 64 S C -1.838 172.741 174.600 -0.035 0.000 1.105 64 S CA -0.685 57.657 58.200 0.236 0.000 1.018 64 S CB 0.029 63.376 63.200 0.244 0.000 1.021 64 S HN 0.547 nan 8.310 nan 0.000 0.483 65 F N 1.999 122.019 119.950 0.117 0.000 2.556 65 F HA 0.711 5.237 4.527 -0.002 0.000 0.314 65 F C 0.318 176.140 175.800 0.036 0.000 1.106 65 F CA -0.912 57.139 58.000 0.086 0.000 0.911 65 F CB 1.834 40.864 39.000 0.049 0.000 1.190 65 F HN 0.653 nan 8.300 nan 0.000 0.448 66 A N 1.980 124.927 122.820 0.213 0.000 2.309 66 A HA 0.757 5.075 4.320 -0.003 0.000 0.298 66 A C -1.037 176.627 177.584 0.133 0.000 1.165 66 A CA -0.586 51.532 52.037 0.135 0.000 0.821 66 A CB 0.714 19.767 19.000 0.088 0.000 1.102 66 A HN 0.567 nan 8.150 nan 0.000 0.500 67 V N 3.080 123.066 119.914 0.120 0.000 2.350 67 V HA 0.530 4.648 4.120 -0.003 0.000 0.285 67 V C 1.144 177.280 176.094 0.071 0.000 1.014 67 V CA 0.204 62.560 62.300 0.093 0.000 0.831 67 V CB 0.602 32.520 31.823 0.159 0.000 1.000 67 V HN 1.154 nan 8.190 nan 0.000 0.433 68 K N 3.046 123.461 120.400 0.025 0.000 2.242 68 K HA 0.415 4.733 4.320 -0.003 0.000 0.200 68 K C 0.920 177.528 176.600 0.013 0.000 1.050 68 K CA 1.127 57.429 56.287 0.025 0.000 0.981 68 K CB 0.292 32.797 32.500 0.009 0.000 0.795 68 K HN 0.931 nan 8.250 nan 0.000 0.477 69 S N -2.712 112.942 115.700 -0.077 0.000 2.643 69 S HA 0.467 4.936 4.470 -0.003 0.000 0.270 69 S C -2.651 171.715 174.600 -0.389 0.000 1.166 69 S CA -0.291 57.810 58.200 -0.165 0.000 0.815 69 S CB 1.476 64.614 63.200 -0.103 0.000 1.139 69 S HN -0.081 nan 8.310 nan 0.000 0.472 70 P HA -0.044 nan 4.420 nan 0.000 0.217 70 P C 1.191 178.341 177.300 -0.251 0.000 1.148 70 P CA 2.069 64.863 63.100 -0.510 0.000 0.828 70 P CB -0.213 31.124 31.700 -0.604 0.000 0.783 71 T N -5.260 109.184 114.554 -0.183 0.000 3.069 71 T HA 0.195 4.543 4.350 -0.003 0.000 0.252 71 T C 0.383 175.030 174.700 -0.089 0.000 1.053 71 T CA -0.113 61.923 62.100 -0.107 0.000 0.964 71 T CB -0.269 68.556 68.868 -0.072 0.000 1.005 71 T HN 0.059 nan 8.240 nan 0.000 0.532 72 E N 1.398 121.540 120.200 -0.098 0.000 2.376 72 E HA 0.479 4.828 4.350 -0.003 0.000 0.236 72 E C -1.099 175.480 176.600 -0.034 0.000 0.962 72 E CA -0.296 56.071 56.400 -0.054 0.000 0.768 72 E CB 0.908 30.584 29.700 -0.041 0.000 1.236 72 E HN 0.514 nan 8.360 nan 0.000 0.431 73 I N 2.480 123.040 120.570 -0.017 0.000 2.382 73 I HA 0.317 4.485 4.170 -0.003 0.000 0.286 73 I C -0.626 175.569 176.117 0.131 0.000 1.002 73 I CA -1.087 60.234 61.300 0.036 0.000 1.135 73 I CB 1.648 39.623 38.000 -0.042 0.000 1.288 73 I HN 0.098 nan 8.210 nan 0.000 0.448 74 V N 5.561 125.589 119.914 0.189 0.000 2.378 74 V HA 0.201 4.320 4.120 -0.003 0.000 0.288 74 V C 0.221 176.460 176.094 0.242 0.000 1.016 74 V CA -0.672 61.745 62.300 0.195 0.000 0.840 74 V CB 1.302 33.181 31.823 0.092 0.000 0.994 74 V HN 0.689 nan 8.190 nan 0.000 0.431 75 H N 4.320 123.441 119.070 0.086 0.000 3.107 75 H HA 0.057 4.611 4.556 -0.002 0.000 0.301 75 H C 0.582 175.762 175.328 -0.247 0.000 0.981 75 H CA 0.490 56.334 56.048 -0.340 0.000 1.443 75 H CB 0.768 30.363 29.762 -0.278 0.000 1.479 75 H HN 0.781 nan 8.280 nan 0.000 0.564 76 E N 3.062 123.028 120.200 -0.389 0.000 2.514 76 E HA 0.306 4.654 4.350 -0.003 0.000 0.215 76 E C -0.589 175.748 176.600 -0.438 0.000 0.946 76 E CA 0.098 56.301 56.400 -0.328 0.000 1.038 76 E CB 1.081 30.715 29.700 -0.111 0.000 1.069 76 E HN 0.675 nan 8.360 nan 0.000 0.503 77 A N 0.390 122.865 122.820 -0.575 0.000 2.550 77 A HA 0.521 4.840 4.320 -0.003 0.000 0.295 77 A C -1.321 176.199 177.584 -0.107 0.000 1.001 77 A CA -0.613 51.197 52.037 -0.379 0.000 0.660 77 A CB 1.560 20.453 19.000 -0.178 0.000 1.308 77 A HN -0.060 nan 8.150 nan 0.000 0.426 78 S N 1.473 117.091 115.700 -0.138 0.000 2.776 78 S HA 0.527 4.995 4.470 -0.003 0.000 0.284 78 S C -1.022 173.498 174.600 -0.134 0.000 1.160 78 S CA -0.512 57.687 58.200 -0.002 0.000 1.051 78 S CB 0.459 63.715 63.200 0.093 0.000 1.037 78 S HN 0.631 nan 8.310 nan 0.000 0.485 79 H N 3.186 122.300 119.070 0.074 0.000 2.483 79 H HA 0.457 5.012 4.556 -0.003 0.000 0.338 79 H C -2.360 173.094 175.328 0.209 0.000 1.152 79 H CA -1.763 54.380 56.048 0.159 0.000 1.264 79 H CB 1.354 31.251 29.762 0.225 0.000 1.510 79 H HN 0.328 nan 8.280 nan 0.000 0.530 80 P HA 0.194 nan 4.420 nan 0.000 0.279 80 P C 0.047 177.558 177.300 0.352 0.000 1.276 80 P CA -0.463 62.769 63.100 0.221 0.000 0.801 80 P CB 1.349 33.136 31.700 0.145 0.000 1.127 81 I N 0.237 120.934 120.570 0.211 0.000 2.496 81 I HA 0.251 4.420 4.170 -0.003 0.000 0.285 81 I C 1.392 177.658 176.117 0.248 0.000 1.080 81 I CA 0.168 61.661 61.300 0.322 0.000 1.404 81 I CB 0.402 38.502 38.000 0.168 0.000 1.403 81 I HN 0.378 nan 8.210 nan 0.000 0.539 82 G N 3.113 112.062 108.800 0.249 0.000 2.511 82 G HA2 0.654 4.612 3.960 -0.003 0.000 0.316 82 G HA3 0.654 4.612 3.960 -0.003 0.000 0.316 82 G C 0.249 175.131 174.900 -0.030 0.000 1.210 82 G CA 0.134 45.262 45.100 0.048 0.000 0.969 82 G HN 0.989 nan 8.290 nan 0.000 0.492 83 G N -0.712 107.951 108.800 -0.229 0.000 3.050 83 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.234 83 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.234 83 G C 0.175 174.721 174.900 -0.591 0.000 1.521 83 G CA 0.319 45.041 45.100 -0.629 0.000 1.090 83 G HN 1.172 nan 8.290 nan 0.000 0.556 84 H N 3.644 122.483 119.070 -0.384 0.000 2.848 84 H HA 0.431 4.985 4.556 -0.002 0.000 0.341 84 H C -0.762 174.487 175.328 -0.132 0.000 1.060 84 H CA -0.232 55.732 56.048 -0.140 0.000 1.444 84 H CB 1.386 31.247 29.762 0.165 0.000 1.446 84 H HN 0.154 nan 8.280 nan 0.000 0.583 85 P HA -0.234 nan 4.420 nan 0.000 0.215 85 P C 0.781 178.059 177.300 -0.036 0.000 1.163 85 P CA 1.827 64.850 63.100 -0.129 0.000 0.894 85 P CB 0.197 31.761 31.700 -0.226 0.000 0.791 86 R N -0.736 119.772 120.500 0.014 0.000 2.339 86 R HA 0.143 4.481 4.340 -0.003 0.000 0.199 86 R C 2.081 178.262 176.300 -0.198 0.000 1.018 86 R CA 0.664 56.600 56.100 -0.272 0.000 1.036 86 R CB -0.670 29.127 30.300 -0.839 0.000 0.899 86 R HN 0.165 nan 8.270 nan 0.000 0.473 87 A N 1.872 124.692 122.820 -0.001 0.000 1.978 87 A HA -0.182 4.136 4.320 -0.003 0.000 0.220 87 A C 1.700 179.316 177.584 0.054 0.000 1.170 87 A CA 1.379 53.477 52.037 0.101 0.000 0.636 87 A CB -0.240 18.853 19.000 0.156 0.000 0.810 87 A HN 0.273 nan 8.150 nan 0.000 0.448 88 N N 0.391 119.100 118.700 0.016 0.000 2.422 88 N HA -0.014 4.725 4.740 -0.003 0.000 0.181 88 N C -0.671 174.831 175.510 -0.014 0.000 1.080 88 N CA 0.207 53.260 53.050 0.005 0.000 0.893 88 N CB -0.118 38.374 38.487 0.008 0.000 0.973 88 N HN 0.382 nan 8.380 nan 0.000 0.456 89 D N 0.755 121.134 120.400 -0.035 0.000 2.525 89 D HA -0.004 4.635 4.640 -0.003 0.000 0.235 89 D C 0.996 177.284 176.300 -0.019 0.000 1.137 89 D CA 0.114 54.091 54.000 -0.038 0.000 0.868 89 D CB 0.802 41.562 40.800 -0.066 0.000 1.180 89 D HN 0.108 nan 8.370 nan 0.000 0.465 90 A N 2.777 125.586 122.820 -0.019 0.000 2.209 90 A HA -0.129 4.189 4.320 -0.003 0.000 0.212 90 A C 1.347 178.924 177.584 -0.011 0.000 1.158 90 A CA 0.880 52.907 52.037 -0.017 0.000 0.742 90 A CB -0.162 18.826 19.000 -0.019 0.000 0.790 90 A HN 0.660 nan 8.150 nan 0.000 0.472 91 D N -0.443 119.954 120.400 -0.006 0.000 2.349 91 D HA -0.025 4.614 4.640 -0.003 0.000 0.214 91 D C 0.402 176.721 176.300 0.032 0.000 1.063 91 D CA 0.782 54.785 54.000 0.006 0.000 0.847 91 D CB -0.288 40.515 40.800 0.004 0.000 0.933 91 D HN 0.370 nan 8.370 nan 0.000 0.513 92 T N -0.452 114.132 114.554 0.049 0.000 2.895 92 T HA 0.225 4.573 4.350 -0.003 0.000 0.283 92 T C 0.887 175.637 174.700 0.084 0.000 1.014 92 T CA -0.864 61.313 62.100 0.128 0.000 1.037 92 T CB 1.590 70.590 68.868 0.219 0.000 1.006 92 T HN -0.090 nan 8.240 nan 0.000 0.468 93 N N 0.711 119.450 118.700 0.065 0.000 2.521 93 N HA 0.004 4.743 4.740 -0.003 0.000 0.188 93 N C 0.144 175.698 175.510 0.073 0.000 1.146 93 N CA -0.145 52.891 53.050 -0.023 0.000 0.893 93 N CB -0.793 37.601 38.487 -0.156 0.000 0.975 93 N HN 0.618 nan 8.380 nan 0.000 0.451 94 T N 1.355 116.010 114.554 0.168 0.000 2.933 94 T HA -0.020 4.328 4.350 -0.003 0.000 0.306 94 T C 0.151 174.960 174.700 0.181 0.000 1.045 94 T CA 0.185 62.418 62.100 0.221 0.000 1.143 94 T CB 0.579 69.578 68.868 0.217 0.000 1.003 94 T HN 0.359 nan 8.240 nan 0.000 0.540 95 R N 0.951 121.600 120.500 0.248 0.000 2.604 95 R HA 0.570 4.908 4.340 -0.003 0.000 0.281 95 R C -1.081 175.234 176.300 0.026 0.000 1.020 95 R CA -0.796 55.382 56.100 0.131 0.000 0.899 95 R CB 1.269 31.727 30.300 0.265 0.000 1.205 95 R HN 0.708 nan 8.270 nan 0.000 0.450 96 A N 4.224 126.897 122.820 -0.244 0.000 2.444 96 A HA 0.186 4.504 4.320 -0.003 0.000 0.273 96 A C 0.350 177.861 177.584 -0.123 0.000 1.136 96 A CA -0.089 51.598 52.037 -0.584 0.000 0.799 96 A CB 0.112 18.198 19.000 -1.523 0.000 1.081 96 A HN 0.745 nan 8.150 nan 0.000 0.509 97 I N 1.675 122.335 120.570 0.149 0.000 3.883 97 I HA 0.388 4.557 4.170 -0.003 0.000 0.305 97 I C -0.232 176.050 176.117 0.275 0.000 1.247 97 I CA 0.467 61.831 61.300 0.106 0.000 1.350 97 I CB 0.251 38.075 38.000 -0.293 0.000 1.194 97 I HN 0.632 nan 8.210 nan 0.000 0.441 98 F N 0.443 120.530 119.950 0.228 0.000 2.613 98 F HA 0.677 5.203 4.527 -0.001 0.000 0.310 98 F C -1.905 174.055 175.800 0.266 0.000 1.085 98 F CA -1.058 56.996 58.000 0.091 0.000 0.945 98 F CB 1.549 40.428 39.000 -0.202 0.000 1.298 98 F HN -0.302 nan 8.300 nan 0.000 0.455 99 L N 4.972 125.614 121.223 -0.968 0.000 2.472 99 L HA 0.768 5.106 4.340 -0.003 0.000 0.260 99 L C -2.227 174.212 176.870 -0.719 0.000 0.963 99 L CA -0.838 53.696 54.840 -0.510 0.000 0.829 99 L CB 1.965 44.082 42.059 0.096 0.000 1.348 99 L HN 0.681 nan 8.230 nan 0.000 0.408 100 L N 3.617 124.718 121.223 -0.205 0.000 2.438 100 L HA 0.899 5.238 4.340 -0.003 0.000 0.270 100 L C -1.030 176.026 176.870 0.311 0.000 0.972 100 L CA -0.276 54.623 54.840 0.099 0.000 0.831 100 L CB 1.832 44.024 42.059 0.222 0.000 1.273 100 L HN 0.741 nan 8.230 nan 0.000 0.405 101 A N 4.590 127.642 122.820 0.387 0.000 2.249 101 A HA 0.837 5.156 4.320 -0.003 0.000 0.314 101 A C 0.270 178.129 177.584 0.459 0.000 1.290 101 A CA -0.045 52.254 52.037 0.438 0.000 0.893 101 A CB 0.443 19.781 19.000 0.564 0.000 1.165 101 A HN 1.183 nan 8.150 nan 0.000 0.530 102 A N 2.629 125.728 122.820 0.464 0.000 2.520 102 A HA 0.295 4.614 4.320 -0.003 0.000 0.235 102 A C 0.895 178.646 177.584 0.278 0.000 1.065 102 A CA 0.298 52.499 52.037 0.273 0.000 0.764 102 A CB 0.110 19.211 19.000 0.168 0.000 1.002 102 A HN 0.842 nan 8.150 nan 0.000 0.502 103 K N 0.338 120.840 120.400 0.170 0.000 2.358 103 K HA 0.078 4.397 4.320 -0.003 0.000 0.197 103 K C 0.002 176.735 176.600 0.222 0.000 1.025 103 K CA 0.251 56.698 56.287 0.267 0.000 1.104 103 K CB 0.320 32.968 32.500 0.248 0.000 0.855 103 K HN 0.782 nan 8.250 nan 0.000 0.531 104 Q N 0.627 120.393 119.800 -0.056 0.000 2.351 104 Q HA 0.363 4.702 4.340 -0.003 0.000 0.273 104 Q C -2.765 172.732 176.000 -0.838 0.000 1.077 104 Q CA -2.630 52.998 55.803 -0.292 0.000 0.843 104 Q CB 1.068 29.656 28.738 -0.250 0.000 1.367 104 Q HN -0.177 nan 8.270 nan 0.000 0.449 105 P HA -0.035 nan 4.420 nan 0.000 0.266 105 P C -1.853 175.118 177.300 -0.548 0.000 1.193 105 P CA -0.453 61.994 63.100 -1.088 0.000 0.770 105 P CB 0.123 31.487 31.700 -0.559 0.000 0.836 106 P HA 0.043 nan 4.420 nan 0.000 0.253 106 P C -0.632 176.546 177.300 -0.204 0.000 1.459 106 P CA -0.190 62.720 63.100 -0.317 0.000 0.908 106 P CB -0.347 31.277 31.700 -0.127 0.000 1.470 107 Y N -2.157 118.114 120.300 -0.049 0.000 3.589 107 Y HA -0.261 4.287 4.550 -0.003 0.000 0.218 107 Y C 1.064 176.992 175.900 0.047 0.000 1.234 107 Y CA -0.230 57.864 58.100 -0.009 0.000 1.576 107 Y CB -2.529 35.911 38.460 -0.034 0.000 1.487 107 Y HN 0.224 nan 8.280 nan 0.000 0.616 108 A N -0.099 122.791 122.820 0.117 0.000 2.366 108 A HA 0.606 4.925 4.320 -0.003 0.000 0.250 108 A C 0.178 177.731 177.584 -0.052 0.000 1.099 108 A CA -0.046 51.964 52.037 -0.046 0.000 0.794 108 A CB 0.563 19.423 19.000 -0.232 0.000 1.056 108 A HN 0.272 nan 8.150 nan 0.000 0.499 109 V N 0.739 120.469 119.914 -0.306 0.000 2.448 109 V HA 0.386 4.504 4.120 -0.003 0.000 0.295 109 V C -1.449 174.400 176.094 -0.409 0.000 1.025 109 V CA -0.245 61.917 62.300 -0.229 0.000 0.859 109 V CB 1.121 32.687 31.823 -0.428 0.000 0.988 109 V HN 0.685 nan 8.190 nan 0.000 0.431 110 Y N 3.097 123.386 120.300 -0.019 0.000 2.331 110 Y HA 0.772 5.321 4.550 -0.002 0.000 0.338 110 Y C 0.422 176.233 175.900 -0.149 0.000 0.976 110 Y CA -0.579 57.498 58.100 -0.038 0.000 1.137 110 Y CB 1.738 40.202 38.460 0.006 0.000 1.172 110 Y HN 0.706 nan 8.280 nan 0.000 0.478 111 A N 3.443 126.143 122.820 -0.201 0.000 2.374 111 A HA 0.735 5.053 4.320 -0.003 0.000 0.317 111 A C -0.971 176.500 177.584 -0.188 0.000 1.094 111 A CA -0.993 50.725 52.037 -0.531 0.000 0.765 111 A CB 1.093 19.068 19.000 -1.709 0.000 1.268 111 A HN 0.740 nan 8.150 nan 0.000 0.438 112 N N 2.675 121.449 118.700 0.123 0.000 2.442 112 N HA 0.460 5.198 4.740 -0.003 0.000 0.274 112 N C -3.042 172.800 175.510 0.553 0.000 1.002 112 N CA -1.071 52.171 53.050 0.319 0.000 0.910 112 N CB 2.456 41.083 38.487 0.233 0.000 1.244 112 N HN 0.442 nan 8.380 nan 0.000 0.492 113 P HA 0.382 nan 4.420 nan 0.000 0.276 113 P C -0.982 176.484 177.300 0.276 0.000 1.261 113 P CA -0.245 63.086 63.100 0.385 0.000 0.800 113 P CB 1.179 33.078 31.700 0.331 0.000 1.066 114 F N -0.057 119.879 119.950 -0.022 0.000 2.643 114 F HA 0.458 4.983 4.527 -0.003 0.000 0.314 114 F C -0.043 175.659 175.800 -0.163 0.000 1.096 114 F CA -0.155 57.710 58.000 -0.225 0.000 0.953 114 F CB 0.929 39.628 39.000 -0.501 0.000 1.345 114 F HN 0.506 nan 8.300 nan 0.000 0.468 115 Y N -0.457 119.421 120.300 -0.702 0.000 2.921 115 Y HA -0.300 4.249 4.550 -0.003 0.000 0.464 115 Y C 0.051 175.728 175.900 -0.371 0.000 1.214 115 Y CA 0.011 57.842 58.100 -0.447 0.000 2.443 115 Y CB -1.007 37.385 38.460 -0.114 0.000 1.250 115 Y HN 0.440 nan 8.280 nan 0.000 0.635 116 K N 1.188 121.520 120.400 -0.114 0.000 2.219 116 K HA 0.361 4.679 4.320 -0.003 0.000 0.258 116 K C -0.485 175.887 176.600 -0.380 0.000 1.008 116 K CA 0.140 56.148 56.287 -0.464 0.000 0.928 116 K CB -0.121 31.910 32.500 -0.781 0.000 0.983 116 K HN 0.468 nan 8.250 nan 0.000 0.484 117 F N -0.536 119.310 119.950 -0.173 0.000 3.027 117 F HA -0.279 4.247 4.527 -0.002 0.000 0.276 117 F C 0.586 176.378 175.800 -0.014 0.000 0.967 117 F CA 0.380 58.229 58.000 -0.252 0.000 0.929 117 F CB -1.618 37.130 39.000 -0.421 0.000 0.873 117 F HN 0.623 nan 8.300 nan 0.000 0.787 118 A N 0.018 122.879 122.820 0.069 0.000 2.594 118 A HA 0.607 4.926 4.320 -0.003 0.000 0.287 118 A C 1.693 179.335 177.584 0.096 0.000 1.227 118 A CA 0.338 52.437 52.037 0.104 0.000 0.952 118 A CB -0.223 18.768 19.000 -0.015 0.000 1.161 118 A HN 0.624 nan 8.150 nan 0.000 0.524 119 G N -0.524 108.359 108.800 0.137 0.000 3.135 119 G HA2 0.290 4.249 3.960 -0.003 0.000 0.208 119 G HA3 0.290 4.249 3.960 -0.003 0.000 0.208 119 G C -0.035 174.664 174.900 -0.335 0.000 1.212 119 G CA 0.650 45.711 45.100 -0.066 0.000 0.928 119 G HN 0.408 nan 8.290 nan 0.000 0.500 120 Y N -1.889 118.431 120.300 0.034 0.000 2.615 120 Y HA 0.622 5.170 4.550 -0.002 0.000 0.341 120 Y C 0.596 176.374 175.900 -0.204 0.000 1.089 120 Y CA -1.044 56.983 58.100 -0.122 0.000 1.049 120 Y CB 1.340 39.724 38.460 -0.127 0.000 1.296 120 Y HN 0.071 nan 8.280 nan 0.000 0.470 121 G N 0.273 108.707 108.800 -0.611 0.000 2.471 121 G HA2 0.561 4.519 3.960 -0.003 0.000 0.332 121 G HA3 0.561 4.519 3.960 -0.003 0.000 0.332 121 G C -1.345 173.294 174.900 -0.434 0.000 1.176 121 G CA -1.041 43.641 45.100 -0.696 0.000 0.949 121 G HN 0.677 nan 8.290 nan 0.000 0.488 122 N N -0.425 118.145 118.700 -0.216 0.000 2.399 122 N HA 0.462 5.201 4.740 -0.003 0.000 0.280 122 N C -1.146 174.133 175.510 -0.385 0.000 1.008 122 N CA -0.567 52.296 53.050 -0.312 0.000 0.894 122 N CB 2.814 41.123 38.487 -0.296 0.000 1.273 122 N HN 0.194 nan 8.380 nan 0.000 0.486 123 V N 3.046 122.678 119.914 -0.470 0.000 2.435 123 V HA 0.514 4.632 4.120 -0.003 0.000 0.290 123 V C -0.775 174.889 176.094 -0.716 0.000 1.030 123 V CA -0.459 61.531 62.300 -0.517 0.000 0.881 123 V CB 0.676 32.284 31.823 -0.358 0.000 0.983 123 V HN 0.516 nan 8.190 nan 0.000 0.445 124 F N 2.123 121.794 119.950 -0.464 0.000 2.520 124 F HA 0.588 5.113 4.527 -0.003 0.000 0.322 124 F C 0.674 176.273 175.800 -0.335 0.000 1.103 124 F CA -0.490 57.278 58.000 -0.387 0.000 0.926 124 F CB 2.249 40.985 39.000 -0.441 0.000 1.154 124 F HN 0.543 nan 8.300 nan 0.000 0.453 125 S N 1.685 117.349 115.700 -0.060 0.000 2.669 125 S HA 0.850 5.318 4.470 -0.003 0.000 0.270 125 S C -0.492 174.105 174.600 -0.005 0.000 1.225 125 S CA -0.678 57.492 58.200 -0.049 0.000 0.991 125 S CB 1.645 64.824 63.200 -0.036 0.000 0.987 125 S HN 0.690 nan 8.310 nan 0.000 0.552 126 V N -1.086 118.850 119.914 0.037 0.000 2.960 126 V HA 0.852 4.970 4.120 -0.003 0.000 0.315 126 V C 0.281 176.439 176.094 0.106 0.000 1.087 126 V CA -0.651 61.699 62.300 0.083 0.000 0.982 126 V CB 1.120 33.031 31.823 0.146 0.000 1.039 126 V HN 1.211 nan 8.190 nan 0.000 0.437 127 S N 1.106 116.875 115.700 0.114 0.000 2.634 127 S HA 0.471 4.940 4.470 -0.003 0.000 0.261 127 S C 1.349 176.017 174.600 0.113 0.000 1.271 127 S CA 0.522 58.782 58.200 0.100 0.000 0.985 127 S CB 0.950 64.204 63.200 0.090 0.000 0.968 127 S HN 1.778 nan 8.310 nan 0.000 0.568 128 E N -0.188 120.068 120.200 0.093 0.000 2.331 128 E HA -0.092 4.257 4.350 -0.003 0.000 0.199 128 E C 1.875 178.533 176.600 0.097 0.000 1.008 128 E CA 1.723 58.181 56.400 0.097 0.000 0.843 128 E CB -1.509 28.235 29.700 0.073 0.000 0.761 128 E HN 0.952 nan 8.360 nan 0.000 0.507 129 T N -5.008 109.601 114.554 0.091 0.000 3.086 129 T HA 0.435 4.784 4.350 -0.003 0.000 0.250 129 T C 1.764 176.529 174.700 0.109 0.000 1.074 129 T CA 1.039 63.188 62.100 0.082 0.000 0.988 129 T CB 0.350 69.258 68.868 0.066 0.000 0.988 129 T HN 1.416 nan 8.240 nan 0.000 0.530 130 G N 1.402 110.295 108.800 0.155 0.000 2.141 130 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.242 130 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.242 130 G C -0.115 174.964 174.900 0.298 0.000 0.982 130 G CA 0.147 45.388 45.100 0.234 0.000 0.662 130 G HN 0.809 nan 8.290 nan 0.000 0.527 131 K N 0.423 120.951 120.400 0.213 0.000 2.218 131 K HA 0.524 4.843 4.320 -0.003 0.000 0.276 131 K C 0.912 177.631 176.600 0.199 0.000 1.022 131 K CA -0.870 55.548 56.287 0.218 0.000 0.946 131 K CB 0.240 32.816 32.500 0.128 0.000 1.000 131 K HN 0.152 nan 8.250 nan 0.000 0.468 132 L N 4.395 125.736 121.223 0.197 0.000 2.638 132 L HA -0.076 4.263 4.340 -0.003 0.000 0.273 132 L C 1.234 178.164 176.870 0.100 0.000 1.147 132 L CA 0.053 54.898 54.840 0.007 0.000 0.941 132 L CB 0.385 42.375 42.059 -0.114 0.000 1.251 132 L HN 0.832 nan 8.230 nan 0.000 0.479 133 E N 4.475 124.703 120.200 0.047 0.000 2.021 133 E HA 0.031 4.380 4.350 -0.003 0.000 0.191 133 E C 0.256 176.922 176.600 0.110 0.000 0.971 133 E CA 1.027 57.486 56.400 0.099 0.000 0.825 133 E CB 0.401 30.142 29.700 0.069 0.000 0.788 133 E HN 0.478 nan 8.360 nan 0.000 0.460 134 K N -0.094 120.333 120.400 0.045 0.000 2.523 134 K HA 0.226 4.544 4.320 -0.003 0.000 0.257 134 K C -1.401 175.174 176.600 -0.042 0.000 0.932 134 K CA -0.760 55.555 56.287 0.046 0.000 0.812 134 K CB 1.175 33.695 32.500 0.033 0.000 1.326 134 K HN 0.049 nan 8.250 nan 0.000 0.433 135 N N 3.916 122.534 118.700 -0.138 0.000 2.400 135 N HA 0.004 4.742 4.740 -0.003 0.000 0.267 135 N C 0.699 176.017 175.510 -0.320 0.000 1.208 135 N CA 0.050 52.768 53.050 -0.554 0.000 0.951 135 N CB 0.950 39.139 38.487 -0.498 0.000 1.227 135 N HN 0.517 nan 8.380 nan 0.000 0.488 136 V N 1.181 120.909 119.914 -0.309 0.000 3.406 136 V HA 0.161 4.279 4.120 -0.003 0.000 0.263 136 V C 0.579 176.569 176.094 -0.174 0.000 1.172 136 V CA 0.513 62.699 62.300 -0.190 0.000 1.140 136 V CB -0.751 30.980 31.823 -0.153 0.000 0.784 136 V HN 0.730 nan 8.190 nan 0.000 0.467 137 Q N 0.381 120.048 119.800 -0.222 0.000 2.503 137 Q HA 0.351 4.689 4.340 -0.003 0.000 0.268 137 Q C -2.097 173.831 176.000 -0.119 0.000 0.982 137 Q CA -0.551 55.176 55.803 -0.127 0.000 0.907 137 Q CB 1.760 30.461 28.738 -0.062 0.000 1.467 137 Q HN 0.395 nan 8.270 nan 0.000 0.394 138 N N 3.654 122.316 118.700 -0.062 0.000 2.696 138 N HA 0.225 4.963 4.740 -0.003 0.000 0.246 138 N C -1.458 174.100 175.510 0.080 0.000 1.057 138 N CA -0.161 52.854 53.050 -0.058 0.000 0.867 138 N CB 0.640 39.047 38.487 -0.133 0.000 1.141 138 N HN 0.482 nan 8.380 nan 0.000 0.517 139 Y N 0.029 120.302 120.300 -0.045 0.000 2.309 139 Y HA 0.406 4.954 4.550 -0.003 0.000 0.327 139 Y C 0.549 176.327 175.900 -0.203 0.000 1.172 139 Y CA -1.055 56.974 58.100 -0.119 0.000 1.280 139 Y CB 0.669 38.977 38.460 -0.253 0.000 1.234 139 Y HN 0.241 nan 8.280 nan 0.000 0.512 140 E N 2.231 122.322 120.200 -0.182 0.000 2.283 140 E HA 0.258 4.607 4.350 -0.003 0.000 0.271 140 E C -1.050 175.192 176.600 -0.596 0.000 1.031 140 E CA -0.667 55.403 56.400 -0.551 0.000 0.868 140 E CB 1.317 30.712 29.700 -0.510 0.000 1.094 140 E HN 0.857 nan 8.360 nan 0.000 0.401 141 Y N 0.361 120.296 120.300 -0.608 0.000 2.793 141 Y HA 0.098 4.647 4.550 -0.002 0.000 0.166 141 Y C 0.705 176.363 175.900 -0.403 0.000 0.919 141 Y CA -0.093 57.510 58.100 -0.828 0.000 1.564 141 Y CB 0.546 38.445 38.460 -0.935 0.000 1.125 141 Y HN 0.605 nan 8.280 nan 0.000 0.432 142 Q N -0.259 119.535 119.800 -0.011 0.000 2.511 142 Q HA 0.254 4.592 4.340 -0.003 0.000 0.289 142 Q C 0.164 176.167 176.000 0.006 0.000 1.021 142 Q CA -0.631 55.215 55.803 0.071 0.000 0.785 142 Q CB 2.131 31.023 28.738 0.257 0.000 1.472 142 Q HN 0.494 nan 8.270 nan 0.000 0.411 143 E N 1.266 121.479 120.200 0.022 0.000 2.086 143 E HA -0.372 3.976 4.350 -0.003 0.000 0.205 143 E C 1.224 177.817 176.600 -0.012 0.000 1.027 143 E CA 2.437 58.853 56.400 0.025 0.000 0.830 143 E CB -0.066 29.660 29.700 0.042 0.000 0.751 143 E HN 0.721 nan 8.360 nan 0.000 0.456 144 N N 0.161 118.858 118.700 -0.005 0.000 2.272 144 N HA -0.081 4.657 4.740 -0.003 0.000 0.185 144 N C -0.189 175.287 175.510 -0.058 0.000 1.014 144 N CA 1.057 54.090 53.050 -0.029 0.000 0.870 144 N CB -0.448 38.049 38.487 0.017 0.000 0.975 144 N HN 0.098 nan 8.380 nan 0.000 0.433 145 T N -0.677 113.856 114.554 -0.035 0.000 2.939 145 T HA 0.338 4.687 4.350 -0.003 0.000 0.319 145 T C 0.565 175.157 174.700 -0.180 0.000 1.082 145 T CA 0.643 62.692 62.100 -0.084 0.000 1.133 145 T CB 0.825 69.599 68.868 -0.158 0.000 1.019 145 T HN 0.320 nan 8.240 nan 0.000 0.548 146 G N 2.931 111.633 108.800 -0.163 0.000 3.582 146 G HA2 0.426 4.385 3.960 -0.003 0.000 0.302 146 G HA3 0.426 4.385 3.960 -0.003 0.000 0.302 146 G C -0.431 174.562 174.900 0.156 0.000 1.418 146 G CA -0.597 44.405 45.100 -0.163 0.000 0.718 146 G HN 0.550 nan 8.290 nan 0.000 0.479 147 I N 1.715 122.277 120.570 -0.014 0.000 2.556 147 I HA 0.184 4.352 4.170 -0.003 0.000 0.284 147 I C 0.828 176.976 176.117 0.053 0.000 1.114 147 I CA -0.085 61.176 61.300 -0.065 0.000 1.418 147 I CB 1.028 38.855 38.000 -0.288 0.000 1.394 147 I HN 0.416 nan 8.210 nan 0.000 0.552 148 H N 4.157 123.149 119.070 -0.130 0.000 2.893 148 H HA 0.404 4.959 4.556 -0.001 0.000 0.270 148 H C 0.367 175.347 175.328 -0.581 0.000 1.095 148 H CA 0.388 56.262 56.048 -0.289 0.000 1.186 148 H CB 1.359 30.922 29.762 -0.332 0.000 1.562 148 H HN 0.745 nan 8.280 nan 0.000 0.536 152 F N 4.273 124.295 119.950 0.120 0.000 2.378 152 F HA 0.509 5.035 4.527 -0.002 0.000 0.325 152 F C 0.894 176.814 175.800 0.200 0.000 1.097 152 F CA 0.122 58.186 58.000 0.106 0.000 1.079 152 F CB 0.989 40.001 39.000 0.020 0.000 1.240 152 F HN 0.734 nan 8.300 nan 0.000 0.519 153 D N 1.740 122.439 120.400 0.498 0.000 2.358 153 D HA 0.104 4.742 4.640 -0.003 0.000 0.244 153 D C -2.217 174.235 176.300 0.254 0.000 1.163 153 D CA -1.482 52.743 54.000 0.374 0.000 0.945 153 D CB 1.071 42.125 40.800 0.423 0.000 1.152 153 D HN 0.174 nan 8.370 nan 0.000 0.451 154 P HA -0.134 nan 4.420 nan 0.000 0.218 154 P C 1.165 178.514 177.300 0.082 0.000 1.146 154 P CA 1.500 64.675 63.100 0.125 0.000 0.820 154 P CB 0.057 31.819 31.700 0.104 0.000 0.778 155 T N -1.383 113.223 114.554 0.087 0.000 3.067 155 T HA -0.015 4.334 4.350 -0.003 0.000 0.261 155 T C 0.463 175.119 174.700 -0.072 0.000 1.110 155 T CA 0.234 62.348 62.100 0.024 0.000 1.113 155 T CB -0.580 68.323 68.868 0.058 0.000 0.917 155 T HN 0.274 nan 8.240 nan 0.000 0.499 156 E N 0.255 120.405 120.200 -0.083 0.000 2.416 156 E HA -0.162 4.186 4.350 -0.003 0.000 0.249 156 E C 0.159 176.592 176.600 -0.279 0.000 1.124 156 E CA 0.635 56.809 56.400 -0.377 0.000 0.732 156 E CB -1.758 27.528 29.700 -0.690 0.000 1.286 156 E HN 0.444 nan 8.360 nan 0.000 0.394 157 T N -1.524 112.953 114.554 -0.128 0.000 2.969 157 T HA 0.117 4.465 4.350 -0.003 0.000 0.250 157 T C -0.077 174.182 174.700 -0.735 0.000 1.021 157 T CA 0.438 62.313 62.100 -0.374 0.000 1.003 157 T CB 0.302 68.963 68.868 -0.345 0.000 1.040 157 T HN 0.190 nan 8.240 nan 0.000 0.492 158 Y N 0.752 121.045 120.300 -0.012 0.000 2.442 158 Y HA 0.669 5.217 4.550 -0.002 0.000 0.344 158 Y C -0.864 174.877 175.900 -0.266 0.000 0.976 158 Y CA -1.560 56.427 58.100 -0.187 0.000 1.040 158 Y CB 1.662 39.978 38.460 -0.241 0.000 1.228 158 Y HN -0.054 nan 8.280 nan 0.000 0.451 159 L N 4.329 125.302 121.223 -0.417 0.000 2.325 159 L HA 0.579 4.917 4.340 -0.003 0.000 0.281 159 L C -1.875 174.647 176.870 -0.579 0.000 1.004 159 L CA -0.939 53.532 54.840 -0.615 0.000 0.823 159 L CB 0.417 42.029 42.059 -0.744 0.000 1.236 159 L HN 0.477 nan 8.230 nan 0.000 0.415 160 Y N 2.697 122.937 120.300 -0.100 0.000 2.341 160 Y HA 0.673 5.223 4.550 -0.001 0.000 0.337 160 Y C 0.335 176.210 175.900 -0.041 0.000 1.014 160 Y CA -0.488 57.602 58.100 -0.017 0.000 1.111 160 Y CB 2.013 40.438 38.460 -0.059 0.000 1.194 160 Y HN 0.554 nan 8.280 nan 0.000 0.462 161 S N 1.714 117.536 115.700 0.203 0.000 2.500 161 S HA 0.746 5.214 4.470 -0.003 0.000 0.301 161 S C -0.631 174.029 174.600 0.101 0.000 1.092 161 S CA -0.971 57.297 58.200 0.113 0.000 1.030 161 S CB 1.576 64.892 63.200 0.192 0.000 1.031 161 S HN 0.743 nan 8.310 nan 0.000 0.483 162 A N 2.194 124.985 122.820 -0.048 0.000 2.316 162 A HA 0.416 4.734 4.320 -0.003 0.000 0.311 162 A C -0.346 177.249 177.584 0.019 0.000 1.339 162 A CA -0.455 51.562 52.037 -0.033 0.000 0.960 162 A CB -0.052 18.886 19.000 -0.103 0.000 1.152 162 A HN 0.682 nan 8.150 nan 0.000 0.547 163 D N 3.461 123.920 120.400 0.097 0.000 2.456 163 D HA 0.154 4.793 4.640 -0.003 0.000 0.219 163 D C 0.978 177.332 176.300 0.090 0.000 1.126 163 D CA -0.159 53.910 54.000 0.114 0.000 0.890 163 D CB 0.716 41.692 40.800 0.294 0.000 1.025 163 D HN 0.533 nan 8.370 nan 0.000 0.511 164 L N 3.199 124.500 121.223 0.131 0.000 1.994 164 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 164 L C 2.242 179.112 176.870 -0.000 0.000 1.071 164 L CA 1.808 56.731 54.840 0.139 0.000 0.745 164 L CB -0.172 42.063 42.059 0.294 0.000 0.892 164 L HN 0.451 nan 8.230 nan 0.000 0.431 165 T N -3.161 111.374 114.554 -0.031 0.000 2.985 165 T HA 0.056 4.405 4.350 -0.003 0.000 0.266 165 T C 1.563 176.193 174.700 -0.117 0.000 1.076 165 T CA 0.622 62.632 62.100 -0.149 0.000 1.135 165 T CB -0.293 68.462 68.868 -0.189 0.000 0.890 165 T HN 0.358 nan 8.240 nan 0.000 0.480 166 A N 1.340 124.139 122.820 -0.035 0.000 2.251 166 A HA 0.344 4.663 4.320 -0.003 0.000 0.209 166 A C 1.031 178.607 177.584 -0.013 0.000 1.187 166 A CA 0.277 52.316 52.037 0.004 0.000 0.823 166 A CB -0.849 18.218 19.000 0.112 0.000 0.846 166 A HN 0.533 nan 8.150 nan 0.000 0.486 167 N N -0.645 118.044 118.700 -0.018 0.000 2.714 167 N HA -0.191 4.547 4.740 -0.003 0.000 0.253 167 N C -0.357 175.134 175.510 -0.031 0.000 1.024 167 N CA 1.549 54.606 53.050 0.012 0.000 0.726 167 N CB -1.232 37.282 38.487 0.045 0.000 0.908 167 N HN 0.833 nan 8.380 nan 0.000 0.542 168 K N -1.135 119.229 120.400 -0.058 0.000 2.533 168 K HA 0.656 4.974 4.320 -0.003 0.000 0.284 168 K C -1.115 175.387 176.600 -0.162 0.000 1.025 168 K CA -1.108 55.077 56.287 -0.171 0.000 0.900 168 K CB 1.140 33.431 32.500 -0.347 0.000 1.519 168 K HN -0.005 nan 8.250 nan 0.000 0.432 169 L N 1.331 122.410 121.223 -0.241 0.000 2.333 169 L HA 0.527 4.865 4.340 -0.003 0.000 0.280 169 L C -1.351 175.436 176.870 -0.138 0.000 1.004 169 L CA -0.649 54.105 54.840 -0.144 0.000 0.820 169 L CB 0.979 42.888 42.059 -0.251 0.000 1.247 169 L HN 0.561 nan 8.230 nan 0.000 0.416 170 W N 1.647 122.988 121.300 0.069 0.000 2.516 170 W HA 0.579 5.238 4.660 -0.003 0.000 0.343 170 W C -0.016 176.578 176.519 0.125 0.000 1.094 170 W CA -0.355 57.072 57.345 0.137 0.000 1.250 170 W CB 1.887 31.557 29.460 0.350 0.000 1.308 170 W HN 0.226 nan 8.180 nan 0.000 0.588 171 T N 1.778 116.493 114.554 0.267 0.000 2.812 171 T HA 0.390 4.739 4.350 -0.003 0.000 0.282 171 T C -1.327 173.325 174.700 -0.080 0.000 0.990 171 T CA -0.635 61.490 62.100 0.041 0.000 0.960 171 T CB 0.713 69.611 68.868 0.050 0.000 0.948 171 T HN 0.235 nan 8.240 nan 0.000 0.438 172 H N 0.476 119.465 119.070 -0.135 0.000 2.747 172 H HA 0.747 5.301 4.556 -0.003 0.000 0.371 172 H C 0.467 175.684 175.328 -0.185 0.000 1.161 172 H CA -0.538 55.414 56.048 -0.160 0.000 1.167 172 H CB 1.020 30.597 29.762 -0.308 0.000 1.732 172 H HN 0.681 nan 8.280 nan 0.000 0.544 173 R N 1.698 122.133 120.500 -0.109 0.000 2.368 173 R HA 0.440 4.779 4.340 -0.003 0.000 0.302 173 R C -0.372 175.748 176.300 -0.301 0.000 1.002 173 R CA -0.931 54.954 56.100 -0.359 0.000 0.929 173 R CB 0.501 30.654 30.300 -0.245 0.000 1.073 173 R HN 0.666 nan 8.270 nan 0.000 0.464 174 K N 3.653 123.837 120.400 -0.360 0.000 2.253 174 K HA 0.362 4.680 4.320 -0.003 0.000 0.277 174 K C -0.584 175.898 176.600 -0.196 0.000 1.053 174 K CA -0.282 55.888 56.287 -0.196 0.000 0.892 174 K CB 0.610 33.052 32.500 -0.098 0.000 1.102 174 K HN 0.597 nan 8.250 nan 0.000 0.469 175 L N 2.806 123.949 121.223 -0.134 0.000 2.466 175 L HA 0.134 4.473 4.340 -0.003 0.000 0.257 175 L C 1.746 178.553 176.870 -0.105 0.000 1.189 175 L CA -0.215 54.554 54.840 -0.118 0.000 0.813 175 L CB 0.688 42.694 42.059 -0.089 0.000 1.118 175 L HN 0.802 nan 8.230 nan 0.000 0.471 176 A N 0.609 123.369 122.820 -0.099 0.000 1.978 176 A HA -0.190 4.128 4.320 -0.003 0.000 0.220 176 A C 2.305 179.839 177.584 -0.084 0.000 1.170 176 A CA 1.958 53.937 52.037 -0.096 0.000 0.636 176 A CB -0.781 18.169 19.000 -0.082 0.000 0.810 176 A HN 0.896 nan 8.150 nan 0.000 0.448 177 S N -1.956 113.703 115.700 -0.069 0.000 2.447 177 S HA 0.263 4.731 4.470 -0.003 0.000 0.233 177 S C 1.595 176.163 174.600 -0.054 0.000 1.006 177 S CA 1.469 59.633 58.200 -0.060 0.000 0.957 177 S CB -0.350 62.818 63.200 -0.054 0.000 0.773 177 S HN 1.939 nan 8.310 nan 0.000 0.507 178 G N 0.315 109.094 108.800 -0.036 0.000 2.238 178 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.217 178 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.217 178 G C -0.173 174.773 174.900 0.077 0.000 0.996 178 G CA -0.014 45.106 45.100 0.034 0.000 0.632 178 G HN 0.591 nan 8.290 nan 0.000 0.503 179 E N 0.477 120.670 120.200 -0.012 0.000 2.374 179 E HA 0.497 4.846 4.350 -0.003 0.000 0.260 179 E C 0.739 177.301 176.600 -0.063 0.000 1.101 179 E CA 0.080 56.458 56.400 -0.038 0.000 0.907 179 E CB 2.039 31.702 29.700 -0.062 0.000 1.014 179 E HN 0.790 nan 8.360 nan 0.000 0.427 180 V N -1.472 118.350 119.914 -0.153 0.000 3.177 180 V HA 0.637 4.756 4.120 -0.003 0.000 0.319 180 V C -0.429 175.571 176.094 -0.157 0.000 1.125 180 V CA -0.699 61.464 62.300 -0.228 0.000 1.029 180 V CB 1.767 33.277 31.823 -0.521 0.000 1.119 180 V HN 0.853 nan 8.190 nan 0.000 0.452 181 E N 1.059 121.210 120.200 -0.081 0.000 2.347 181 E HA 0.407 4.756 4.350 -0.003 0.000 0.285 181 E C -1.616 174.945 176.600 -0.066 0.000 0.925 181 E CA -0.905 55.471 56.400 -0.040 0.000 0.779 181 E CB 2.239 31.901 29.700 -0.063 0.000 1.233 181 E HN 0.944 nan 8.360 nan 0.000 0.414 182 L N 4.520 125.661 121.223 -0.137 0.000 2.514 182 L HA 0.073 4.411 4.340 -0.003 0.000 0.280 182 L C -0.262 176.484 176.870 -0.207 0.000 1.223 182 L CA 0.760 55.360 54.840 -0.400 0.000 0.864 182 L CB 1.336 43.270 42.059 -0.208 0.000 1.118 182 L HN 0.666 nan 8.230 nan 0.000 0.494 183 V N 3.304 123.093 119.914 -0.208 0.000 2.948 183 V HA 0.638 4.757 4.120 -0.003 0.000 0.234 183 V C 0.818 176.891 176.094 -0.035 0.000 1.205 183 V CA 0.722 62.989 62.300 -0.056 0.000 1.234 183 V CB 0.446 32.281 31.823 0.019 0.000 1.020 183 V HN 1.060 nan 8.190 nan 0.000 0.491 184 G N -0.303 108.478 108.800 -0.032 0.000 2.340 184 G HA2 0.526 4.485 3.960 -0.003 0.000 0.299 184 G HA3 0.526 4.485 3.960 -0.003 0.000 0.299 184 G C -1.225 173.646 174.900 -0.047 0.000 1.291 184 G CA 0.355 45.441 45.100 -0.022 0.000 0.841 184 G HN 0.719 nan 8.290 nan 0.000 0.500 185 S N -2.084 113.503 115.700 -0.188 0.000 2.625 185 S HA 0.854 5.322 4.470 -0.003 0.000 0.271 185 S C -1.361 173.067 174.600 -0.287 0.000 1.161 185 S CA -0.499 57.471 58.200 -0.384 0.000 0.820 185 S CB 1.820 64.417 63.200 -1.005 0.000 1.137 185 S HN 1.720 nan 8.310 nan 0.000 0.470 186 V N 0.960 120.699 119.914 -0.291 0.000 2.808 186 V HA 0.501 4.620 4.120 -0.003 0.000 0.308 186 V C -1.249 174.729 176.094 -0.193 0.000 1.099 186 V CA -0.928 61.263 62.300 -0.182 0.000 0.920 186 V CB 1.899 33.664 31.823 -0.095 0.000 1.014 186 V HN 0.957 nan 8.190 nan 0.000 0.425 187 D N 2.366 122.681 120.400 -0.141 0.000 2.372 187 D HA 0.510 5.149 4.640 -0.003 0.000 0.243 187 D C 0.530 176.781 176.300 -0.081 0.000 1.121 187 D CA 0.246 54.177 54.000 -0.116 0.000 0.898 187 D CB 1.755 42.506 40.800 -0.081 0.000 1.202 187 D HN 0.902 nan 8.370 nan 0.000 0.428 188 A N 3.015 125.793 122.820 -0.069 0.000 2.448 188 A HA 0.199 4.517 4.320 -0.003 0.000 0.239 188 A C -1.227 176.298 177.584 -0.098 0.000 1.080 188 A CA -0.711 51.287 52.037 -0.065 0.000 0.779 188 A CB -0.157 18.824 19.000 -0.031 0.000 1.026 188 A HN 0.370 nan 8.150 nan 0.000 0.499 189 P HA -0.119 nan 4.420 nan 0.000 0.216 189 P C 0.199 177.447 177.300 -0.088 0.000 1.154 189 P CA 1.539 64.504 63.100 -0.224 0.000 0.865 189 P CB 0.205 31.587 31.700 -0.530 0.000 0.789 190 D N -3.106 117.248 120.400 -0.076 0.000 2.457 190 D HA 0.166 4.805 4.640 -0.003 0.000 0.240 190 D C -2.068 174.226 176.300 -0.010 0.000 1.041 190 D CA -2.399 51.581 54.000 -0.034 0.000 0.861 190 D CB 2.041 42.819 40.800 -0.037 0.000 1.394 190 D HN -0.226 nan 8.370 nan 0.000 0.473 191 P HA 0.020 nan 4.420 nan 0.000 0.219 191 P C 0.997 178.346 177.300 0.082 0.000 1.146 191 P CA 0.758 63.887 63.100 0.049 0.000 0.808 191 P CB 0.261 31.985 31.700 0.041 0.000 0.779 192 G N -1.494 107.294 108.800 -0.020 0.000 3.141 192 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.218 192 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.218 192 G C 0.951 175.629 174.900 -0.370 0.000 1.170 192 G CA -0.048 44.942 45.100 -0.184 0.000 0.769 192 G HN 0.119 nan 8.290 nan 0.000 0.546 193 D N 1.079 121.387 120.400 -0.154 0.000 2.075 193 D HA -0.049 4.589 4.640 -0.003 0.000 0.196 193 D C 0.268 176.535 176.300 -0.054 0.000 0.985 193 D CA 0.807 54.739 54.000 -0.112 0.000 0.834 193 D CB -0.265 40.512 40.800 -0.039 0.000 0.987 193 D HN 0.580 nan 8.370 nan 0.000 0.452 194 H N -0.464 118.612 119.070 0.010 0.000 3.194 194 H HA -0.085 4.471 4.556 -0.000 0.000 0.347 194 H C -2.437 172.909 175.328 0.030 0.000 1.106 194 H CA -0.923 55.143 56.048 0.030 0.000 1.110 194 H CB -1.287 28.506 29.762 0.051 0.000 1.586 194 H HN 0.170 nan 8.280 nan 0.000 0.391 195 P HA -0.022 nan 4.420 nan 0.000 0.264 195 P C 0.570 177.917 177.300 0.079 0.000 1.193 195 P CA 0.514 63.656 63.100 0.071 0.000 0.763 195 P CB 0.732 32.443 31.700 0.019 0.000 0.810 196 R N 2.553 123.094 120.500 0.068 0.000 2.412 196 R HA 0.179 4.518 4.340 -0.003 0.000 0.212 196 R C -0.435 175.919 176.300 0.091 0.000 0.878 196 R CA 0.144 56.272 56.100 0.048 0.000 1.022 196 R CB 0.662 30.946 30.300 -0.025 0.000 1.265 196 R HN 0.489 nan 8.270 nan 0.000 0.620 197 W N 0.942 122.148 121.300 -0.156 0.000 3.167 197 W HA 0.442 5.101 4.660 -0.002 0.000 0.324 197 W C -1.677 174.780 176.519 -0.104 0.000 1.230 197 W CA -0.609 56.624 57.345 -0.185 0.000 1.184 197 W CB 2.041 31.398 29.460 -0.170 0.000 1.414 197 W HN -0.224 nan 8.180 nan 0.000 0.551 198 V N 0.712 120.488 119.914 -0.230 0.000 2.733 198 V HA 0.906 5.024 4.120 -0.003 0.000 0.306 198 V C -0.607 175.494 176.094 0.013 0.000 1.084 198 V CA -0.863 61.400 62.300 -0.062 0.000 0.905 198 V CB 0.485 32.225 31.823 -0.137 0.000 1.010 198 V HN 0.723 nan 8.190 nan 0.000 0.424 202 P HA -0.136 nan 4.420 nan 0.000 0.218 202 P C 1.334 178.630 177.300 -0.006 0.000 1.146 202 P CA 2.330 65.322 63.100 -0.180 0.000 0.813 202 P CB 0.093 31.629 31.700 -0.273 0.000 0.778 203 T N -5.570 109.078 114.554 0.157 0.000 3.023 203 T HA 0.167 4.516 4.350 -0.003 0.000 0.266 203 T C 1.702 176.508 174.700 0.177 0.000 1.093 203 T CA 0.843 63.073 62.100 0.217 0.000 1.129 203 T CB -0.907 68.149 68.868 0.313 0.000 0.899 203 T HN 0.227 nan 8.240 nan 0.000 0.491 204 G N 1.577 110.493 108.800 0.193 0.000 2.176 204 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.253 204 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.253 204 G C 0.848 175.787 174.900 0.066 0.000 0.979 204 G CA 0.275 45.452 45.100 0.128 0.000 0.641 204 G HN 0.510 nan 8.290 nan 0.000 0.530 205 N N -0.692 118.067 118.700 0.099 0.000 2.333 205 N HA 0.141 4.879 4.740 -0.003 0.000 0.178 205 N C 0.301 175.653 175.510 -0.264 0.000 1.018 205 N CA 1.019 54.045 53.050 -0.041 0.000 0.882 205 N CB 0.030 38.567 38.487 0.083 0.000 0.984 205 N HN 0.544 nan 8.380 nan 0.000 0.434 206 Y N -0.441 119.784 120.300 -0.125 0.000 2.545 206 Y HA 0.571 5.120 4.550 -0.001 0.000 0.348 206 Y C -0.346 175.274 175.900 -0.467 0.000 1.002 206 Y CA -0.992 56.947 58.100 -0.268 0.000 1.039 206 Y CB 2.223 40.517 38.460 -0.277 0.000 1.271 206 Y HN -0.232 nan 8.280 nan 0.000 0.467 207 L N 2.318 123.279 121.223 -0.437 0.000 2.422 207 L HA 0.668 5.007 4.340 -0.003 0.000 0.264 207 L C -2.128 174.400 176.870 -0.571 0.000 0.984 207 L CA -0.715 53.793 54.840 -0.553 0.000 0.819 207 L CB 1.920 43.709 42.059 -0.452 0.000 1.330 207 L HN 0.655 nan 8.230 nan 0.000 0.410 208 Y N 3.200 123.561 120.300 0.103 0.000 2.341 208 Y HA 0.749 5.298 4.550 -0.001 0.000 0.338 208 Y C 0.205 176.162 175.900 0.094 0.000 0.965 208 Y CA -0.799 57.373 58.100 0.121 0.000 1.108 208 Y CB 1.952 40.439 38.460 0.045 0.000 1.180 208 Y HN 0.639 nan 8.280 nan 0.000 0.458 209 A N 4.897 127.867 122.820 0.250 0.000 2.287 209 A HA 0.642 4.961 4.320 -0.003 0.000 0.317 209 A C -0.907 176.769 177.584 0.154 0.000 1.220 209 A CA -0.646 51.475 52.037 0.140 0.000 0.835 209 A CB 0.616 19.642 19.000 0.043 0.000 1.180 209 A HN 0.932 nan 8.150 nan 0.000 0.500 213 A N 0.959 123.760 122.820 -0.031 0.000 2.014 213 A HA 0.179 4.497 4.320 -0.003 0.000 0.218 213 A C 2.019 179.529 177.584 -0.123 0.000 1.163 213 A CA 1.617 53.578 52.037 -0.127 0.000 0.652 213 A CB -0.570 18.181 19.000 -0.417 0.000 0.808 213 A HN 0.340 nan 8.150 nan 0.000 0.449 214 G N -0.745 107.983 108.800 -0.121 0.000 2.572 214 G HA2 -0.033 3.926 3.960 -0.003 0.000 0.216 214 G HA3 -0.033 3.926 3.960 -0.003 0.000 0.216 214 G C 0.515 175.395 174.900 -0.033 0.000 1.133 214 G CA 0.354 45.407 45.100 -0.078 0.000 0.791 214 G HN 0.479 nan 8.290 nan 0.000 0.538 215 N N 0.014 118.707 118.700 -0.012 0.000 2.688 215 N HA -0.159 4.580 4.740 -0.003 0.000 0.258 215 N C 0.134 175.646 175.510 0.002 0.000 1.016 215 N CA 1.632 54.682 53.050 0.001 0.000 0.747 215 N CB -0.780 37.702 38.487 -0.007 0.000 0.895 215 N HN 0.869 nan 8.380 nan 0.000 0.543 216 R N -1.727 118.785 120.500 0.021 0.000 2.712 216 R HA 0.569 4.908 4.340 -0.003 0.000 0.272 216 R C -1.281 175.054 176.300 0.058 0.000 1.032 216 R CA -0.986 55.142 56.100 0.046 0.000 0.874 216 R CB 0.911 31.228 30.300 0.028 0.000 1.256 216 R HN -0.086 nan 8.270 nan 0.000 0.468 217 I N 1.490 122.106 120.570 0.076 0.000 2.336 217 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 217 I C -0.311 175.891 176.117 0.142 0.000 0.991 217 I CA -0.812 60.525 61.300 0.061 0.000 1.227 217 I CB 1.450 39.370 38.000 -0.132 0.000 1.366 217 I HN 0.623 nan 8.210 nan 0.000 0.466 218 C N 5.119 124.528 119.300 0.181 0.000 2.382 218 C HA 0.352 4.811 4.460 -0.003 0.000 0.327 218 C C 0.574 175.746 174.990 0.304 0.000 1.250 218 C CA -0.699 58.453 59.018 0.223 0.000 1.707 218 C CB 1.543 29.310 27.740 0.046 0.000 2.272 218 C HN 0.718 nan 8.230 nan 0.000 0.506 219 E N 1.362 121.724 120.200 0.270 0.000 2.227 219 E HA 0.439 4.788 4.350 -0.003 0.000 0.282 219 E C -1.724 174.876 176.600 -0.001 0.000 1.015 219 E CA -0.203 56.352 56.400 0.260 0.000 0.823 219 E CB 0.700 30.577 29.700 0.296 0.000 1.081 219 E HN 0.657 nan 8.360 nan 0.000 0.396 220 Y N 2.002 122.366 120.300 0.107 0.000 2.425 220 Y HA 0.327 4.876 4.550 -0.002 0.000 0.344 220 Y C -0.286 175.480 175.900 -0.223 0.000 0.969 220 Y CA -0.798 57.278 58.100 -0.039 0.000 1.052 220 Y CB 1.976 40.368 38.460 -0.114 0.000 1.215 220 Y HN 0.301 nan 8.280 nan 0.000 0.451 221 V N 5.297 125.064 119.914 -0.244 0.000 2.481 221 V HA 0.484 4.602 4.120 -0.003 0.000 0.286 221 V C -0.319 175.555 176.094 -0.366 0.000 1.042 221 V CA -0.677 61.236 62.300 -0.646 0.000 0.928 221 V CB 0.867 32.321 31.823 -0.614 0.000 0.986 221 V HN 0.687 nan 8.190 nan 0.000 0.462 222 I N 5.765 126.099 120.570 -0.394 0.000 2.337 222 I HA 0.231 4.400 4.170 -0.003 0.000 0.291 222 I C 0.102 176.076 176.117 -0.238 0.000 1.046 222 I CA -0.240 60.902 61.300 -0.264 0.000 1.324 222 I CB 0.971 38.831 38.000 -0.234 0.000 1.409 222 I HN 0.619 nan 8.210 nan 0.000 0.494 223 D N 10.323 130.602 120.400 -0.202 0.000 2.382 223 D HA 0.050 4.689 4.640 -0.003 0.000 0.259 223 D C -1.325 174.800 176.300 -0.291 0.000 1.224 223 D CA -1.981 51.896 54.000 -0.205 0.000 0.894 223 D CB 1.313 42.018 40.800 -0.159 0.000 1.127 223 D HN 0.287 nan 8.370 nan 0.000 0.487 224 P HA -0.092 nan 4.420 nan 0.000 0.223 224 P C 0.927 177.957 177.300 -0.450 0.000 1.151 224 P CA 0.589 63.460 63.100 -0.381 0.000 0.787 224 P CB 0.274 31.848 31.700 -0.209 0.000 0.788 225 A N 0.684 123.332 122.820 -0.286 0.000 1.898 225 A HA -0.104 4.215 4.320 -0.003 0.000 0.216 225 A C 2.190 179.644 177.584 -0.216 0.000 1.181 225 A CA 2.556 54.471 52.037 -0.204 0.000 0.620 225 A CB -1.514 17.411 19.000 -0.124 0.000 0.819 225 A HN 0.391 nan 8.150 nan 0.000 0.442 226 T N -5.938 108.470 114.554 -0.244 0.000 2.971 226 T HA 0.334 4.682 4.350 -0.003 0.000 0.252 226 T C 0.501 175.099 174.700 -0.169 0.000 1.022 226 T CA 0.513 62.524 62.100 -0.149 0.000 0.980 226 T CB -0.042 68.776 68.868 -0.084 0.000 1.044 226 T HN 0.544 nan 8.240 nan 0.000 0.501 230 V N 2.529 122.525 119.914 0.138 0.000 2.487 230 V HA 0.265 4.383 4.120 -0.003 0.000 0.298 230 V C -0.406 175.700 176.094 0.021 0.000 1.028 230 V CA -0.731 61.625 62.300 0.092 0.000 0.860 230 V CB 1.734 33.530 31.823 -0.046 0.000 0.991 230 V HN 0.666 nan 8.190 nan 0.000 0.427 231 Y N 3.896 124.009 120.300 -0.311 0.000 2.526 231 Y HA 0.192 4.738 4.550 -0.005 0.000 0.330 231 Y C 1.619 177.135 175.900 -0.639 0.000 1.156 231 Y CA 0.208 57.830 58.100 -0.797 0.000 1.419 231 Y CB 1.425 39.429 38.460 -0.759 0.000 1.250 231 Y HN 0.831 nan 8.280 nan 0.000 0.540 232 T N 1.194 115.229 114.554 -0.864 0.000 3.107 232 T HA 0.078 4.427 4.350 -0.003 0.000 0.249 232 T C 0.340 174.447 174.700 -0.988 0.000 1.096 232 T CA 0.901 62.553 62.100 -0.748 0.000 1.012 232 T CB -0.362 68.195 68.868 -0.518 0.000 0.977 232 T HN 0.915 nan 8.240 nan 0.000 0.527 233 H N -0.352 117.707 119.070 -1.685 0.000 3.257 233 H HA -0.133 4.421 4.556 -0.004 0.000 0.222 233 H C -0.516 174.447 175.328 -0.609 0.000 1.143 233 H CA 1.044 56.304 56.048 -1.314 0.000 1.152 233 H CB -2.367 27.016 29.762 -0.632 0.000 1.188 233 H HN 0.706 nan 8.280 nan 0.000 0.315 234 H N 0.614 119.420 119.070 -0.439 0.000 2.488 234 H HA 0.507 5.064 4.556 0.001 0.000 0.322 234 H C 0.409 175.656 175.328 -0.135 0.000 1.078 234 H CA 0.136 56.046 56.048 -0.229 0.000 1.260 234 H CB 1.518 31.228 29.762 -0.087 0.000 1.425 234 H HN 0.332 nan 8.280 nan 0.000 0.471 235 S N 2.964 118.534 115.700 -0.217 0.000 2.588 235 S HA 0.674 5.142 4.470 -0.003 0.000 0.275 235 S C -1.415 172.808 174.600 -0.628 0.000 1.130 235 S CA -0.876 57.230 58.200 -0.157 0.000 0.855 235 S CB 1.665 64.877 63.200 0.020 0.000 1.116 235 S HN 0.353 nan 8.310 nan 0.000 0.472 236 F N 1.119 121.076 119.950 0.011 0.000 2.578 236 F HA 0.646 5.166 4.527 -0.011 0.000 0.311 236 F C -2.490 173.345 175.800 0.058 0.000 1.094 236 F CA -2.015 56.018 58.000 0.055 0.000 0.923 236 F CB 2.404 41.488 39.000 0.140 0.000 1.230 236 F HN 0.400 nan 8.300 nan 0.000 0.450 237 P HA 0.120 nan 4.420 nan 0.000 0.275 237 P C -0.211 177.142 177.300 0.090 0.000 1.227 237 P CA -0.194 62.951 63.100 0.075 0.000 0.781 237 P CB 1.788 33.486 31.700 -0.002 0.000 0.906 238 L N 2.891 124.124 121.223 0.016 0.000 2.693 238 L HA 0.345 4.683 4.340 -0.003 0.000 0.235 238 L C 0.903 177.689 176.870 -0.141 0.000 1.127 238 L CA 0.194 55.036 54.840 0.004 0.000 0.914 238 L CB -0.578 41.506 42.059 0.042 0.000 1.193 238 L HN 0.440 nan 8.230 nan 0.000 0.502 239 I N -4.805 115.599 120.570 -0.277 0.000 2.865 239 I HA 0.558 4.726 4.170 -0.003 0.000 0.302 239 I C -2.638 173.148 176.117 -0.552 0.000 1.140 239 I CA -2.365 58.555 61.300 -0.633 0.000 1.021 239 I CB 2.036 39.648 38.000 -0.646 0.000 1.233 239 I HN -0.225 nan 8.210 nan 0.000 0.427 240 P HA 0.195 nan 4.420 nan 0.000 0.262 240 P C -2.490 174.666 177.300 -0.241 0.000 1.182 240 P CA -0.402 62.464 63.100 -0.389 0.000 0.761 240 P CB -0.233 31.253 31.700 -0.356 0.000 0.795 241 P HA 0.038 nan 4.420 nan 0.000 0.264 241 P C 1.083 178.336 177.300 -0.078 0.000 1.193 241 P CA 1.320 64.362 63.100 -0.097 0.000 0.763 241 P CB 0.170 31.831 31.700 -0.066 0.000 0.810 242 G N 3.339 112.101 108.800 -0.062 0.000 2.234 242 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 242 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 242 G C 0.392 175.275 174.900 -0.028 0.000 0.987 242 G CA -0.189 44.890 45.100 -0.036 0.000 0.625 242 G HN 0.617 nan 8.290 nan 0.000 0.532 243 I N 2.856 123.390 120.570 -0.060 0.000 2.775 243 I HA 0.254 4.422 4.170 -0.003 0.000 0.290 243 I C -1.420 174.724 176.117 0.045 0.000 1.203 243 I CA -1.364 59.919 61.300 -0.029 0.000 1.433 243 I CB 0.722 38.643 38.000 -0.132 0.000 1.354 243 I HN -0.034 nan 8.210 nan 0.000 0.579 244 P HA 0.026 nan 4.420 nan 0.000 0.262 244 P C -0.959 176.464 177.300 0.205 0.000 1.199 244 P CA 0.245 63.412 63.100 0.113 0.000 0.763 244 P CB 0.298 32.058 31.700 0.099 0.000 0.790 245 D N 0.820 121.320 120.400 0.166 0.000 2.740 245 D HA 0.118 4.757 4.640 -0.003 0.000 0.301 245 D C 0.195 176.557 176.300 0.103 0.000 1.408 245 D CA -0.310 53.826 54.000 0.227 0.000 0.808 245 D CB -0.196 40.779 40.800 0.292 0.000 1.128 245 D HN 0.211 nan 8.370 nan 0.000 0.465 246 R N 0.607 121.144 120.500 0.062 0.000 2.439 246 R HA 0.437 4.776 4.340 -0.003 0.000 0.310 246 R C -0.852 175.458 176.300 0.017 0.000 0.955 246 R CA -0.791 55.329 56.100 0.034 0.000 0.853 246 R CB 0.652 30.972 30.300 0.034 0.000 1.171 246 R HN 0.114 nan 8.270 nan 0.000 0.449 247 D N 4.988 125.392 120.400 0.006 0.000 2.344 247 D HA 0.124 4.762 4.640 -0.003 0.000 0.253 247 D C -1.387 174.921 176.300 0.012 0.000 1.255 247 D CA -2.087 51.914 54.000 0.002 0.000 0.894 247 D CB 1.761 42.559 40.800 -0.003 0.000 1.067 247 D HN 0.311 nan 8.370 nan 0.000 0.492 248 P HA -0.142 nan 4.420 nan 0.000 0.217 248 P C 0.658 177.968 177.300 0.016 0.000 1.148 248 P CA 1.349 64.459 63.100 0.016 0.000 0.834 248 P CB 0.051 31.761 31.700 0.016 0.000 0.783 249 E N -1.082 119.127 120.200 0.015 0.000 2.335 249 E HA 0.225 4.574 4.350 -0.003 0.000 0.191 249 E C 1.000 177.612 176.600 0.019 0.000 1.077 249 E CA 0.579 56.989 56.400 0.017 0.000 1.010 249 E CB -1.057 28.653 29.700 0.016 0.000 1.141 249 E HN 0.239 nan 8.360 nan 0.000 0.452 250 T N -2.914 111.652 114.554 0.020 0.000 3.345 250 T HA 0.313 4.661 4.350 -0.003 0.000 0.273 250 T C 1.820 176.537 174.700 0.027 0.000 0.853 250 T CA 0.450 62.565 62.100 0.025 0.000 0.812 250 T CB 0.237 69.121 68.868 0.027 0.000 1.246 250 T HN 1.239 nan 8.240 nan 0.000 0.737 251 G N 2.121 110.936 108.800 0.024 0.000 2.284 251 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.268 251 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.268 251 G C 0.364 175.282 174.900 0.030 0.000 0.980 251 G CA 1.469 46.584 45.100 0.026 0.000 0.631 251 G HN 1.027 nan 8.290 nan 0.000 0.548 252 K N 0.850 121.269 120.400 0.032 0.000 2.237 252 K HA 0.718 5.037 4.320 -0.003 0.000 0.270 252 K C 1.111 177.727 176.600 0.027 0.000 1.015 252 K CA 0.431 56.742 56.287 0.039 0.000 0.949 252 K CB 0.210 32.739 32.500 0.048 0.000 0.976 252 K HN 1.728 nan 8.250 nan 0.000 0.472 253 G N 0.213 109.032 108.800 0.032 0.000 2.484 253 G HA2 0.334 4.292 3.960 -0.003 0.000 0.235 253 G HA3 0.334 4.292 3.960 -0.003 0.000 0.235 253 G C 0.844 175.725 174.900 -0.031 0.000 1.282 253 G CA -0.410 44.704 45.100 0.023 0.000 0.857 253 G HN 0.647 nan 8.290 nan 0.000 0.571 254 L N 0.741 121.910 121.223 -0.089 0.000 2.446 254 L HA 0.201 4.540 4.340 -0.003 0.000 0.219 254 L C -0.024 176.493 176.870 -0.588 0.000 1.116 254 L CA 0.365 55.001 54.840 -0.341 0.000 0.844 254 L CB -0.136 41.651 42.059 -0.454 0.000 0.970 254 L HN 0.463 nan 8.230 nan 0.000 0.457 255 Y N -0.816 119.495 120.300 0.018 0.000 2.462 255 Y HA 0.531 5.087 4.550 0.009 0.000 0.346 255 Y C -0.122 175.781 175.900 0.005 0.000 0.976 255 Y CA -0.993 57.118 58.100 0.017 0.000 1.044 255 Y CB 1.486 39.967 38.460 0.036 0.000 1.230 255 Y HN -0.201 nan 8.280 nan 0.000 0.455 256 R N 1.755 122.338 120.500 0.139 0.000 2.507 256 R HA 0.646 4.985 4.340 -0.003 0.000 0.298 256 R C -0.740 175.585 176.300 0.042 0.000 1.087 256 R CA -0.837 55.304 56.100 0.068 0.000 0.917 256 R CB 1.662 31.978 30.300 0.027 0.000 1.173 256 R HN 0.816 nan 8.270 nan 0.000 0.472 257 A N 1.829 124.671 122.820 0.036 0.000 2.507 257 A HA -0.048 4.270 4.320 -0.003 0.000 0.235 257 A C 0.245 177.796 177.584 -0.054 0.000 1.070 257 A CA 0.356 52.397 52.037 0.006 0.000 0.768 257 A CB 0.304 19.311 19.000 0.012 0.000 1.011 257 A HN 0.832 nan 8.150 nan 0.000 0.502 258 D N -0.291 120.051 120.400 -0.098 0.000 3.094 258 D HA 0.353 4.991 4.640 -0.003 0.000 0.267 258 D C -0.183 175.906 176.300 -0.351 0.000 1.542 258 D CA 0.673 54.552 54.000 -0.201 0.000 1.157 258 D CB 0.426 41.115 40.800 -0.185 0.000 1.098 258 D HN 0.354 nan 8.370 nan 0.000 0.340 259 V N -0.135 119.532 119.914 -0.412 0.000 3.078 259 V HA 0.522 4.641 4.120 -0.003 0.000 0.311 259 V C -0.915 174.946 176.094 -0.388 0.000 1.138 259 V CA -0.781 61.051 62.300 -0.780 0.000 1.007 259 V CB 1.903 33.144 31.823 -0.969 0.000 1.045 259 V HN 0.681 nan 8.190 nan 0.000 0.432 260 C N 2.150 121.256 119.300 -0.323 0.000 2.626 260 C HA 1.043 5.502 4.460 -0.003 0.000 0.310 260 C C -0.327 174.763 174.990 0.166 0.000 1.191 260 C CA -0.591 58.438 59.018 0.018 0.000 1.517 260 C CB 0.526 28.330 27.740 0.106 0.000 2.102 260 C HN 1.552 nan 8.230 nan 0.000 0.479 261 A N 2.620 125.537 122.820 0.162 0.000 2.540 261 A HA 0.717 5.036 4.320 -0.003 0.000 0.297 261 A C -1.369 176.289 177.584 0.124 0.000 1.056 261 A CA -0.424 51.745 52.037 0.221 0.000 0.700 261 A CB 0.606 19.767 19.000 0.269 0.000 1.280 261 A HN 0.919 nan 8.150 nan 0.000 0.398 262 L N 1.723 123.018 121.223 0.119 0.000 2.418 262 L HA 0.551 4.890 4.340 -0.003 0.000 0.265 262 L C 1.508 178.404 176.870 0.043 0.000 1.143 262 L CA 0.433 55.289 54.840 0.027 0.000 0.809 262 L CB 1.095 43.182 42.059 0.047 0.000 1.124 262 L HN 0.906 nan 8.230 nan 0.000 0.456 263 T N -1.658 112.889 114.554 -0.011 0.000 2.816 263 T HA 0.152 4.501 4.350 -0.003 0.000 0.282 263 T C 1.103 175.864 174.700 0.101 0.000 0.993 263 T CA -0.277 61.867 62.100 0.073 0.000 0.994 263 T CB 0.220 69.145 68.868 0.095 0.000 1.025 263 T HN 0.409 nan 8.240 nan 0.000 0.529 264 F N 1.722 121.681 119.950 0.016 0.000 2.087 264 F HA -0.184 4.341 4.527 -0.003 0.000 0.299 264 F C 2.553 178.374 175.800 0.034 0.000 1.100 264 F CA 2.467 60.471 58.000 0.008 0.000 1.226 264 F CB -1.017 37.989 39.000 0.009 0.000 0.983 264 F HN 0.687 nan 8.300 nan 0.000 0.479 265 S N -0.585 114.933 115.700 -0.303 0.000 2.481 265 S HA 0.177 4.645 4.470 -0.003 0.000 0.231 265 S C 1.948 176.381 174.600 -0.279 0.000 0.996 265 S CA 0.746 58.700 58.200 -0.409 0.000 0.942 265 S CB -0.708 62.427 63.200 -0.108 0.000 0.768 265 S HN 1.191 nan 8.310 nan 0.000 0.520 266 G N 1.469 110.158 108.800 -0.185 0.000 2.179 266 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.260 266 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.260 266 G C 0.822 175.628 174.900 -0.156 0.000 0.977 266 G CA 0.543 45.536 45.100 -0.179 0.000 0.641 266 G HN 0.555 nan 8.290 nan 0.000 0.533 267 K N -1.097 119.171 120.400 -0.220 0.000 2.305 267 K HA 0.236 4.554 4.320 -0.003 0.000 0.199 267 K C 0.594 176.766 176.600 -0.714 0.000 1.047 267 K CA 0.796 56.801 56.287 -0.470 0.000 0.976 267 K CB 0.177 32.274 32.500 -0.672 0.000 0.765 267 K HN 0.558 nan 8.250 nan 0.000 0.474 271 A N 1.283 124.187 122.820 0.140 0.000 2.594 271 A HA 0.957 5.276 4.320 -0.003 0.000 0.291 271 A C -1.097 176.505 177.584 0.029 0.000 1.105 271 A CA -0.222 51.862 52.037 0.078 0.000 0.694 271 A CB 2.008 21.090 19.000 0.138 0.000 1.291 271 A HN 1.205 nan 8.150 nan 0.000 0.410 272 S N -0.423 115.270 115.700 -0.013 0.000 2.685 272 S HA 0.930 5.399 4.470 -0.003 0.000 0.282 272 S C -0.547 174.050 174.600 -0.005 0.000 1.159 272 S CA 0.075 58.269 58.200 -0.011 0.000 0.833 272 S CB 1.439 64.608 63.200 -0.052 0.000 1.151 272 S HN 2.315 nan 8.310 nan 0.000 0.485 273 S N -0.051 115.670 115.700 0.035 0.000 2.550 273 S HA 0.793 5.262 4.470 -0.003 0.000 0.270 273 S C -1.030 173.615 174.600 0.076 0.000 1.145 273 S CA -1.149 57.086 58.200 0.057 0.000 0.852 273 S CB 1.628 64.890 63.200 0.104 0.000 1.119 273 S HN 1.154 nan 8.310 nan 0.000 0.465 274 R N 0.900 121.433 120.500 0.056 0.000 2.832 274 R HA 0.876 5.214 4.340 -0.003 0.000 0.271 274 R C -0.482 175.864 176.300 0.078 0.000 0.996 274 R CA -0.973 55.135 56.100 0.013 0.000 0.977 274 R CB 1.445 31.683 30.300 -0.102 0.000 1.168 274 R HN 0.814 nan 8.270 nan 0.000 0.482 275 A N 1.061 123.876 122.820 -0.007 0.000 2.295 275 A HA 0.298 4.617 4.320 -0.003 0.000 0.318 275 A C 0.007 177.450 177.584 -0.236 0.000 1.134 275 A CA -0.914 51.044 52.037 -0.131 0.000 0.827 275 A CB 0.718 19.667 19.000 -0.085 0.000 1.136 275 A HN 0.840 nan 8.150 nan 0.000 0.493 276 N N 0.225 118.761 118.700 -0.273 0.000 2.398 276 N HA 0.068 4.807 4.740 -0.003 0.000 0.188 276 N C -0.450 174.989 175.510 -0.117 0.000 1.122 276 N CA 0.733 53.670 53.050 -0.188 0.000 0.866 276 N CB 0.213 38.619 38.487 -0.134 0.000 0.970 276 N HN 0.556 nan 8.380 nan 0.000 0.462 277 K N -0.495 119.835 120.400 -0.117 0.000 2.371 277 K HA 0.289 4.608 4.320 -0.003 0.000 0.251 277 K C -0.070 176.563 176.600 0.054 0.000 0.934 277 K CA -0.675 55.642 56.287 0.050 0.000 0.798 277 K CB 1.419 33.934 32.500 0.026 0.000 1.204 277 K HN -0.256 nan 8.250 nan 0.000 0.427 278 F N 1.708 121.623 119.950 -0.058 0.000 2.333 278 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 278 F C 2.217 178.003 175.800 -0.025 0.000 1.083 278 F CA 1.010 58.986 58.000 -0.041 0.000 1.395 278 F CB -0.066 38.919 39.000 -0.026 0.000 1.056 278 F HN 0.617 nan 8.300 nan 0.000 0.529 279 E N 0.761 121.057 120.200 0.161 0.000 2.502 279 E HA -0.023 4.325 4.350 -0.003 0.000 0.194 279 E C 0.292 176.923 176.600 0.051 0.000 1.062 279 E CA 0.386 56.840 56.400 0.090 0.000 0.867 279 E CB -0.278 29.466 29.700 0.073 0.000 0.888 279 E HN 0.326 nan 8.360 nan 0.000 0.510 280 L N 1.424 122.664 121.223 0.028 0.000 2.334 280 L HA 0.329 4.667 4.340 -0.003 0.000 0.272 280 L C 0.299 177.167 176.870 -0.003 0.000 1.020 280 L CA -0.960 53.902 54.840 0.035 0.000 0.812 280 L CB 1.593 43.669 42.059 0.028 0.000 1.264 280 L HN -0.112 nan 8.230 nan 0.000 0.439 281 Q N 0.318 120.110 119.800 -0.013 0.000 2.259 281 Q HA 0.441 4.779 4.340 -0.003 0.000 0.246 281 Q C 0.195 176.047 176.000 -0.247 0.000 0.920 281 Q CA -0.413 55.287 55.803 -0.171 0.000 0.895 281 Q CB 1.689 30.253 28.738 -0.291 0.000 1.220 281 Q HN 0.773 nan 8.270 nan 0.000 0.439 282 G N 0.586 109.214 108.800 -0.285 0.000 2.537 282 G HA2 0.480 4.439 3.960 -0.003 0.000 0.297 282 G HA3 0.480 4.439 3.960 -0.003 0.000 0.297 282 G C -1.304 173.267 174.900 -0.548 0.000 1.310 282 G CA -0.192 44.786 45.100 -0.203 0.000 1.027 282 G HN 0.476 nan 8.290 nan 0.000 0.505 283 Y N -1.734 118.556 120.300 -0.017 0.000 2.553 283 Y HA 0.594 5.149 4.550 0.007 0.000 0.347 283 Y C -0.186 175.694 175.900 -0.034 0.000 1.019 283 Y CA -0.799 57.283 58.100 -0.030 0.000 1.032 283 Y CB 2.502 40.930 38.460 -0.053 0.000 1.284 283 Y HN 0.469 nan 8.280 nan 0.000 0.466 284 I N 1.704 122.365 120.570 0.152 0.000 2.608 284 I HA 0.889 5.058 4.170 -0.003 0.000 0.295 284 I C -1.263 174.918 176.117 0.107 0.000 1.049 284 I CA -0.624 60.730 61.300 0.091 0.000 1.063 284 I CB 1.318 39.324 38.000 0.009 0.000 1.248 284 I HN 0.768 nan 8.210 nan 0.000 0.424 285 A N 4.535 127.276 122.820 -0.132 0.000 2.454 285 A HA 0.910 5.228 4.320 -0.003 0.000 0.302 285 A C -0.744 176.165 177.584 -1.125 0.000 1.079 285 A CA -0.496 51.134 52.037 -0.677 0.000 0.731 285 A CB 1.720 20.472 19.000 -0.413 0.000 1.299 285 A HN 0.827 nan 8.150 nan 0.000 0.413 286 G N -0.164 107.383 108.800 -2.088 0.000 2.542 286 G HA2 0.682 4.641 3.960 -0.003 0.000 0.311 286 G HA3 0.682 4.641 3.960 -0.003 0.000 0.311 286 G C -1.361 172.722 174.900 -1.361 0.000 1.298 286 G CA -0.396 43.829 45.100 -1.459 0.000 0.973 286 G HN 0.418 nan 8.290 nan 0.000 0.487 287 F N 0.008 119.679 119.950 -0.464 0.000 2.588 287 F HA 0.607 5.131 4.527 -0.005 0.000 0.314 287 F C 0.276 175.947 175.800 -0.215 0.000 1.069 287 F CA -0.965 56.803 58.000 -0.386 0.000 0.931 287 F CB 3.003 41.686 39.000 -0.529 0.000 1.260 287 F HN 0.318 nan 8.300 nan 0.000 0.465 288 K N 2.515 122.904 120.400 -0.017 0.000 2.182 288 K HA 0.726 5.045 4.320 -0.003 0.000 0.262 288 K C -1.621 174.871 176.600 -0.180 0.000 0.957 288 K CA -0.481 55.767 56.287 -0.065 0.000 0.842 288 K CB 1.058 33.551 32.500 -0.012 0.000 1.099 288 K HN 0.646 nan 8.250 nan 0.000 0.438 289 L N 4.565 125.641 121.223 -0.245 0.000 2.313 289 L HA 0.515 4.854 4.340 -0.003 0.000 0.283 289 L C 0.334 177.098 176.870 -0.177 0.000 1.013 289 L CA -1.029 53.687 54.840 -0.208 0.000 0.816 289 L CB 1.641 43.617 42.059 -0.137 0.000 1.236 289 L HN 0.593 nan 8.230 nan 0.000 0.419 290 R N 1.079 121.467 120.500 -0.187 0.000 2.774 290 R HA 0.013 4.351 4.340 -0.003 0.000 0.269 290 R C 0.350 176.573 176.300 -0.128 0.000 1.068 290 R CA -0.587 55.422 56.100 -0.152 0.000 1.180 290 R CB 0.722 30.930 30.300 -0.153 0.000 1.077 290 R HN 0.576 nan 8.270 nan 0.000 0.513 291 D N 0.617 120.976 120.400 -0.069 0.000 2.178 291 D HA -0.134 4.505 4.640 -0.003 0.000 0.201 291 D C 1.731 178.028 176.300 -0.005 0.000 0.980 291 D CA 1.276 55.277 54.000 0.003 0.000 0.842 291 D CB -0.260 40.543 40.800 0.006 0.000 0.948 291 D HN 0.637 nan 8.370 nan 0.000 0.472 292 C N -1.367 117.884 119.300 -0.081 0.000 2.500 292 C HA 0.512 4.971 4.460 -0.003 0.000 0.273 292 C C 1.948 176.800 174.990 -0.231 0.000 1.428 292 C CA 0.275 59.258 59.018 -0.059 0.000 1.766 292 C CB -0.382 27.358 27.740 0.000 0.000 1.817 292 C HN 0.409 nan 8.230 nan 0.000 0.543 293 G N 0.791 109.219 108.800 -0.621 0.000 2.316 293 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.203 293 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.203 293 G C 0.299 174.616 174.900 -0.972 0.000 0.999 293 G CA 0.225 44.694 45.100 -1.052 0.000 0.649 293 G HN 1.117 nan 8.290 nan 0.000 0.489 294 S N 0.563 115.591 115.700 -1.120 0.000 2.584 294 S HA 0.596 5.064 4.470 -0.003 0.000 0.270 294 S C 0.497 174.872 174.600 -0.376 0.000 1.346 294 S CA -0.309 57.354 58.200 -0.895 0.000 1.018 294 S CB 1.166 64.052 63.200 -0.523 0.000 0.899 294 S HN 0.592 nan 8.310 nan 0.000 0.542 295 I N 1.806 122.253 120.570 -0.206 0.000 2.379 295 I HA 0.124 4.292 4.170 -0.003 0.000 0.290 295 I C 1.655 177.675 176.117 -0.161 0.000 1.063 295 I CA -0.078 61.082 61.300 -0.234 0.000 1.351 295 I CB 0.641 38.430 38.000 -0.353 0.000 1.410 295 I HN 0.930 nan 8.210 nan 0.000 0.505 296 E N 7.396 127.497 120.200 -0.165 0.000 2.046 296 E HA -0.108 4.241 4.350 -0.003 0.000 0.190 296 E C 0.040 176.598 176.600 -0.069 0.000 0.982 296 E CA 1.093 57.431 56.400 -0.104 0.000 0.800 296 E CB 0.463 30.103 29.700 -0.100 0.000 0.756 296 E HN 0.711 nan 8.360 nan 0.000 0.449 297 K N -0.676 119.658 120.400 -0.110 0.000 2.642 297 K HA 0.175 4.494 4.320 -0.003 0.000 0.290 297 K C -1.367 175.147 176.600 -0.143 0.000 1.006 297 K CA -0.871 55.377 56.287 -0.065 0.000 0.869 297 K CB 0.752 33.239 32.500 -0.022 0.000 1.499 297 K HN -0.086 nan 8.250 nan 0.000 0.403 298 Q N 1.776 121.513 119.800 -0.106 0.000 2.296 298 Q HA 0.267 4.606 4.340 -0.003 0.000 0.257 298 Q C -0.134 175.707 176.000 -0.266 0.000 0.942 298 Q CA -0.474 55.136 55.803 -0.320 0.000 0.939 298 Q CB 1.004 29.664 28.738 -0.130 0.000 1.198 298 Q HN 0.763 nan 8.270 nan 0.000 0.429 299 L N 4.416 125.427 121.223 -0.353 0.000 2.162 299 L HA 0.177 4.515 4.340 -0.003 0.000 0.205 299 L C 0.195 177.074 176.870 0.014 0.000 1.086 299 L CA 0.427 55.202 54.840 -0.109 0.000 0.778 299 L CB -0.065 42.038 42.059 0.074 0.000 0.928 299 L HN 0.660 nan 8.230 nan 0.000 0.446 300 F N -1.948 117.866 119.950 -0.226 0.000 2.741 300 F HA 0.649 5.170 4.527 -0.010 0.000 0.311 300 F C -1.646 174.052 175.800 -0.169 0.000 1.149 300 F CA -1.675 56.244 58.000 -0.135 0.000 0.930 300 F CB 1.423 40.396 39.000 -0.045 0.000 1.312 300 F HN -0.320 nan 8.300 nan 0.000 0.450 301 L N 2.431 123.760 121.223 0.178 0.000 2.555 301 L HA 0.753 5.091 4.340 -0.003 0.000 0.264 301 L C -1.523 175.506 176.870 0.265 0.000 0.972 301 L CA 0.017 54.920 54.840 0.105 0.000 0.876 301 L CB 1.615 43.656 42.059 -0.030 0.000 1.216 301 L HN 0.807 nan 8.230 nan 0.000 0.415 302 S N 4.525 120.442 115.700 0.362 0.000 2.570 302 S HA 0.776 5.245 4.470 -0.003 0.000 0.286 302 S C -2.801 171.924 174.600 0.208 0.000 1.099 302 S CA -1.213 57.147 58.200 0.266 0.000 0.913 302 S CB 2.179 65.467 63.200 0.146 0.000 1.085 302 S HN 0.392 nan 8.310 nan 0.000 0.480 303 P HA 0.212 nan 4.420 nan 0.000 0.271 303 P C -0.271 176.912 177.300 -0.196 0.000 1.218 303 P CA -0.213 62.721 63.100 -0.277 0.000 0.780 303 P CB 0.285 31.875 31.700 -0.185 0.000 0.901 304 T N 0.044 114.441 114.554 -0.262 0.000 2.927 304 T HA 0.366 4.715 4.350 -0.003 0.000 0.281 304 T C -1.899 172.719 174.700 -0.137 0.000 0.998 304 T CA -2.006 59.998 62.100 -0.160 0.000 1.019 304 T CB 0.457 69.236 68.868 -0.149 0.000 1.061 304 T HN 0.115 nan 8.240 nan 0.000 0.518 305 P HA 0.003 nan 4.420 nan 0.000 0.216 305 P C 0.903 178.152 177.300 -0.086 0.000 1.150 305 P CA 1.177 64.215 63.100 -0.104 0.000 0.837 305 P CB -0.044 31.563 31.700 -0.154 0.000 0.786 306 T N -5.386 109.121 114.554 -0.080 0.000 2.762 306 T HA 0.336 4.684 4.350 -0.003 0.000 0.272 306 T C 1.238 175.861 174.700 -0.128 0.000 0.982 306 T CA 0.087 62.145 62.100 -0.071 0.000 1.013 306 T CB 0.928 69.779 68.868 -0.029 0.000 1.309 306 T HN -0.079 nan 8.240 nan 0.000 0.572 307 S N -1.070 114.525 115.700 -0.176 0.000 2.522 307 S HA 0.308 4.776 4.470 -0.003 0.000 0.227 307 S C 1.969 176.438 174.600 -0.218 0.000 0.986 307 S CA 0.912 58.986 58.200 -0.210 0.000 0.929 307 S CB -1.096 61.907 63.200 -0.329 0.000 0.769 307 S HN 2.191 nan 8.310 nan 0.000 0.529 308 G N 0.608 109.279 108.800 -0.215 0.000 2.241 308 G HA2 0.023 3.981 3.960 -0.003 0.000 0.244 308 G HA3 0.023 3.981 3.960 -0.003 0.000 0.244 308 G C 1.349 176.088 174.900 -0.268 0.000 0.998 308 G CA 0.478 45.466 45.100 -0.188 0.000 0.621 308 G HN 1.736 nan 8.290 nan 0.000 0.519 309 G N 0.122 108.663 108.800 -0.432 0.000 2.622 309 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.307 309 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.307 309 G C 0.457 175.017 174.900 -0.566 0.000 1.226 309 G CA 1.257 46.002 45.100 -0.593 0.000 0.997 309 G HN 1.439 nan 8.290 nan 0.000 0.551 310 H N 0.462 119.288 119.070 -0.405 0.000 2.539 310 H HA 0.512 5.067 4.556 -0.002 0.000 0.267 310 H C 2.047 177.173 175.328 -0.336 0.000 0.982 310 H CA 1.046 56.789 56.048 -0.507 0.000 1.146 310 H CB 0.519 29.650 29.762 -1.052 0.000 1.382 310 H HN 0.414 nan 8.280 nan 0.000 0.577 311 S N -0.571 115.030 115.700 -0.164 0.000 3.541 311 S HA 0.116 4.584 4.470 -0.003 0.000 0.180 311 S C 0.318 174.853 174.600 -0.109 0.000 0.887 311 S CA -0.031 58.107 58.200 -0.104 0.000 1.264 311 S CB 0.141 63.292 63.200 -0.081 0.000 0.873 311 S HN 0.418 nan 8.310 nan 0.000 0.809 312 N N 0.395 119.037 118.700 -0.097 0.000 2.829 312 N HA -0.112 4.626 4.740 -0.003 0.000 0.250 312 N C -0.524 174.936 175.510 -0.083 0.000 1.090 312 N CA 0.835 53.833 53.050 -0.088 0.000 0.781 312 N CB -1.696 36.734 38.487 -0.094 0.000 1.124 312 N HN 0.666 nan 8.380 nan 0.000 0.559 313 A N -0.056 122.725 122.820 -0.066 0.000 2.454 313 A HA 0.466 4.784 4.320 -0.003 0.000 0.260 313 A C 0.851 178.418 177.584 -0.028 0.000 1.106 313 A CA 0.102 52.108 52.037 -0.051 0.000 0.780 313 A CB 0.346 19.375 19.000 0.049 0.000 1.044 313 A HN 0.630 nan 8.150 nan 0.000 0.498 314 V N 1.202 121.098 119.914 -0.031 0.000 2.539 314 V HA 0.793 4.912 4.120 -0.003 0.000 0.292 314 V C 0.293 176.449 176.094 0.103 0.000 1.045 314 V CA -0.120 62.181 62.300 0.003 0.000 0.945 314 V CB 1.485 33.290 31.823 -0.030 0.000 0.993 314 V HN 0.952 nan 8.190 nan 0.000 0.464 315 S N 5.213 121.009 115.700 0.159 0.000 2.652 315 S HA 0.587 5.055 4.470 -0.003 0.000 0.252 315 S C -2.711 172.147 174.600 0.430 0.000 1.219 315 S CA -1.080 57.296 58.200 0.293 0.000 1.151 315 S CB 1.070 64.425 63.200 0.258 0.000 1.080 315 S HN 0.797 nan 8.310 nan 0.000 0.481 316 P HA 0.150 nan 4.420 nan 0.000 0.271 316 P C -0.175 177.119 177.300 -0.010 0.000 1.218 316 P CA -0.439 62.800 63.100 0.231 0.000 0.780 316 P CB 0.335 32.183 31.700 0.246 0.000 0.901 317 C N 5.822 124.909 119.300 -0.355 0.000 2.648 317 C HA 0.136 4.594 4.460 -0.003 0.000 0.415 317 C C -0.977 173.606 174.990 -0.679 0.000 1.366 317 C CA -1.222 57.152 59.018 -1.074 0.000 1.756 317 C CB -0.855 26.358 27.740 -0.879 0.000 2.549 317 C HN 0.538 nan 8.230 nan 0.000 0.597 318 P HA -0.023 nan 4.420 nan 0.000 0.225 318 P C 0.821 177.624 177.300 -0.828 0.000 1.148 318 P CA 1.470 64.077 63.100 -0.822 0.000 0.779 318 P CB 0.016 31.108 31.700 -1.012 0.000 0.780 319 W N -1.525 119.627 121.300 -0.246 0.000 3.008 319 W HA 0.464 5.123 4.660 -0.001 0.000 0.355 319 W C 0.348 176.231 176.519 -1.061 0.000 1.095 319 W CA -0.073 56.856 57.345 -0.693 0.000 1.738 319 W CB -0.105 29.095 29.460 -0.433 0.000 1.091 319 W HN -0.096 nan 8.180 nan 0.000 0.574 320 S N 0.381 115.879 115.700 -0.336 0.000 2.543 320 S HA 0.220 4.689 4.470 -0.003 0.000 0.273 320 S C -0.011 174.647 174.600 0.096 0.000 1.152 320 S CA -0.369 57.776 58.200 -0.091 0.000 0.910 320 S CB 1.447 64.630 63.200 -0.027 0.000 1.105 320 S HN -0.175 nan 8.310 nan 0.000 0.465 321 D N 2.284 122.831 120.400 0.245 0.000 2.310 321 D HA -0.016 4.623 4.640 -0.003 0.000 0.212 321 D C 1.574 177.971 176.300 0.162 0.000 0.965 321 D CA 0.845 55.006 54.000 0.269 0.000 0.879 321 D CB 0.101 41.131 40.800 0.382 0.000 0.921 321 D HN 0.814 nan 8.370 nan 0.000 0.510 322 E N -1.033 119.105 120.200 -0.104 0.000 2.160 322 E HA -0.135 4.214 4.350 -0.003 0.000 0.195 322 E C 0.014 176.243 176.600 -0.618 0.000 0.991 322 E CA 0.800 56.905 56.400 -0.492 0.000 0.810 322 E CB 0.294 29.441 29.700 -0.923 0.000 0.742 322 E HN 0.246 nan 8.360 nan 0.000 0.466 326 I N 1.093 121.696 120.570 0.054 0.000 2.752 326 I HA 0.756 4.925 4.170 -0.003 0.000 0.295 326 I C -0.379 175.746 176.117 0.013 0.000 1.219 326 I CA -0.070 61.239 61.300 0.015 0.000 1.030 326 I CB 2.458 40.452 38.000 -0.010 0.000 1.259 326 I HN 1.087 nan 8.210 nan 0.000 0.423 327 T N 2.431 116.966 114.554 -0.031 0.000 2.908 327 T HA 0.658 5.007 4.350 -0.003 0.000 0.290 327 T C -1.163 173.499 174.700 -0.064 0.000 1.034 327 T CA -0.690 61.372 62.100 -0.064 0.000 1.010 327 T CB 1.929 70.695 68.868 -0.171 0.000 1.068 327 T HN 0.683 nan 8.240 nan 0.000 0.481 328 D N 0.489 120.854 120.400 -0.058 0.000 2.661 328 D HA 0.241 4.879 4.640 -0.003 0.000 0.228 328 D C -1.151 175.103 176.300 -0.077 0.000 1.183 328 D CA -0.622 53.343 54.000 -0.057 0.000 0.844 328 D CB 2.228 43.034 40.800 0.009 0.000 1.555 328 D HN 0.634 nan 8.370 nan 0.000 0.453 329 D N 0.218 120.566 120.400 -0.086 0.000 2.593 329 D HA -0.013 4.626 4.640 -0.003 0.000 0.241 329 D C 0.812 177.124 176.300 0.020 0.000 1.257 329 D CA -0.168 53.816 54.000 -0.027 0.000 0.828 329 D CB 0.658 41.466 40.800 0.014 0.000 1.049 329 D HN 0.557 nan 8.370 nan 0.000 0.490 330 Q N 0.565 120.356 119.800 -0.015 0.000 2.200 330 Q HA 0.029 4.367 4.340 -0.003 0.000 0.197 330 Q C 1.164 177.274 176.000 0.184 0.000 0.953 330 Q CA 0.867 56.690 55.803 0.034 0.000 0.851 330 Q CB 0.428 29.062 28.738 -0.172 0.000 0.938 330 Q HN 0.215 nan 8.270 nan 0.000 0.488 331 E N -1.544 118.749 120.200 0.155 0.000 2.453 331 E HA 0.190 4.539 4.350 -0.003 0.000 0.211 331 E C -0.063 176.511 176.600 -0.043 0.000 0.897 331 E CA 0.379 56.854 56.400 0.126 0.000 1.063 331 E CB 1.442 31.324 29.700 0.303 0.000 1.080 331 E HN 0.473 nan 8.360 nan 0.000 0.512 332 G N 1.753 110.572 108.800 0.031 0.000 2.270 332 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.224 332 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.224 332 G C -0.798 174.128 174.900 0.043 0.000 1.079 332 G CA -0.327 44.831 45.100 0.097 0.000 0.807 332 G HN 0.045 nan 8.290 nan 0.000 0.492 333 W N -0.541 120.844 121.300 0.141 0.000 2.512 333 W HA 0.765 5.424 4.660 -0.000 0.000 0.335 333 W C 0.245 176.829 176.519 0.108 0.000 1.088 333 W CA -1.195 56.220 57.345 0.116 0.000 1.236 333 W CB 1.409 30.894 29.460 0.041 0.000 1.307 333 W HN 0.155 nan 8.180 nan 0.000 0.567 334 L N 3.676 125.125 121.223 0.377 0.000 2.316 334 L HA 0.487 4.826 4.340 -0.003 0.000 0.280 334 L C -0.654 176.314 176.870 0.164 0.000 1.006 334 L CA -0.323 54.636 54.840 0.197 0.000 0.836 334 L CB 0.675 42.833 42.059 0.164 0.000 1.221 334 L HN 0.605 nan 8.230 nan 0.000 0.418 335 E N 5.192 125.458 120.200 0.109 0.000 2.212 335 E HA 0.574 4.923 4.350 -0.003 0.000 0.270 335 E C -0.961 175.621 176.600 -0.030 0.000 0.956 335 E CA -0.838 55.572 56.400 0.016 0.000 0.825 335 E CB 3.063 32.783 29.700 0.034 0.000 1.167 335 E HN 0.548 nan 8.360 nan 0.000 0.400 336 I N 2.353 122.809 120.570 -0.191 0.000 2.466 336 I HA 0.308 4.477 4.170 -0.003 0.000 0.289 336 I C -1.241 174.752 176.117 -0.206 0.000 1.026 336 I CA -0.719 60.474 61.300 -0.178 0.000 1.078 336 I CB 0.920 38.607 38.000 -0.522 0.000 1.249 336 I HN 0.435 nan 8.210 nan 0.000 0.429 337 Y N 4.479 124.770 120.300 -0.015 0.000 2.528 337 Y HA 0.589 5.138 4.550 -0.001 0.000 0.335 337 Y C 0.106 176.053 175.900 0.079 0.000 1.093 337 Y CA -0.824 57.266 58.100 -0.018 0.000 1.134 337 Y CB 1.537 39.922 38.460 -0.124 0.000 1.253 337 Y HN 0.417 nan 8.280 nan 0.000 0.478 338 R N 1.926 122.446 120.500 0.033 0.000 2.460 338 R HA 0.259 4.598 4.340 -0.003 0.000 0.303 338 R C -1.579 174.640 176.300 -0.136 0.000 0.968 338 R CA -0.609 55.397 56.100 -0.157 0.000 0.889 338 R CB 0.992 31.061 30.300 -0.385 0.000 1.123 338 R HN 0.924 nan 8.270 nan 0.000 0.455 339 W N 6.238 127.369 121.300 -0.282 0.000 2.294 339 W HA 0.335 4.990 4.660 -0.008 0.000 0.314 339 W C -1.228 175.195 176.519 -0.160 0.000 1.044 339 W CA -0.925 56.327 57.345 -0.155 0.000 1.284 339 W CB 1.233 30.678 29.460 -0.025 0.000 1.231 339 W HN 0.367 nan 8.180 nan 0.000 0.419 340 K N 5.520 125.741 120.400 -0.298 0.000 2.535 340 K HA 0.189 4.508 4.320 -0.003 0.000 0.250 340 K C -0.231 176.168 176.600 -0.335 0.000 0.948 340 K CA -0.269 55.855 56.287 -0.271 0.000 0.796 340 K CB 0.980 33.477 32.500 -0.006 0.000 1.216 340 K HN 0.504 nan 8.250 nan 0.000 0.432 341 D N 4.023 124.212 120.400 -0.351 0.000 2.701 341 D HA -0.212 4.427 4.640 -0.003 0.000 0.235 341 D C -0.877 175.178 176.300 -0.409 0.000 1.155 341 D CA 1.653 55.504 54.000 -0.247 0.000 0.649 341 D CB -0.815 39.966 40.800 -0.031 0.000 1.050 341 D HN 0.891 nan 8.370 nan 0.000 0.425 342 E N -2.066 117.530 120.200 -1.008 0.000 2.389 342 E HA -0.257 4.092 4.350 -0.003 0.000 0.243 342 E C -0.297 175.610 176.600 -1.156 0.000 1.154 342 E CA 0.725 56.264 56.400 -1.435 0.000 0.723 342 E CB -1.344 27.972 29.700 -0.639 0.000 1.261 342 E HN 0.470 nan 8.360 nan 0.000 0.390 343 F N -0.532 118.985 119.950 -0.721 0.000 2.601 343 F HA 0.508 5.031 4.527 -0.008 0.000 0.309 343 F C -0.220 175.609 175.800 0.047 0.000 1.089 343 F CA -1.112 56.796 58.000 -0.154 0.000 0.940 343 F CB 1.358 40.299 39.000 -0.099 0.000 1.273 343 F HN -0.075 nan 8.300 nan 0.000 0.450 344 L N 4.173 125.567 121.223 0.283 0.000 2.317 344 L HA 0.521 4.860 4.340 -0.003 0.000 0.281 344 L C -0.737 176.260 176.870 0.211 0.000 1.024 344 L CA -0.258 54.700 54.840 0.197 0.000 0.810 344 L CB 0.859 42.818 42.059 -0.168 0.000 1.240 344 L HN 0.623 nan 8.230 nan 0.000 0.427 345 H N 3.599 122.808 119.070 0.232 0.000 2.865 345 H HA 0.410 4.964 4.556 -0.004 0.000 0.362 345 H C -0.978 174.433 175.328 0.138 0.000 1.114 345 H CA -1.073 55.082 56.048 0.178 0.000 1.208 345 H CB 1.182 30.988 29.762 0.073 0.000 1.727 345 H HN 0.611 nan 8.280 nan 0.000 0.534 346 R N 2.060 122.560 120.500 -0.001 0.000 2.491 346 R HA 0.185 4.524 4.340 -0.003 0.000 0.283 346 R C 0.364 176.582 176.300 -0.136 0.000 1.072 346 R CA 0.415 56.167 56.100 -0.579 0.000 1.048 346 R CB 0.768 30.635 30.300 -0.721 0.000 0.983 346 R HN 0.619 nan 8.270 nan 0.000 0.450 347 V N 0.209 120.051 119.914 -0.119 0.000 3.539 347 V HA 0.532 4.650 4.120 -0.003 0.000 0.262 347 V C 0.147 176.271 176.094 0.049 0.000 1.381 347 V CA 0.561 62.915 62.300 0.090 0.000 1.060 347 V CB 0.224 32.223 31.823 0.292 0.000 0.842 347 V HN 0.736 nan 8.190 nan 0.000 0.445 348 A N 1.090 123.872 122.820 -0.063 0.000 2.608 348 A HA 0.935 5.253 4.320 -0.003 0.000 0.292 348 A C -0.752 176.787 177.584 -0.075 0.000 1.066 348 A CA -0.447 51.581 52.037 -0.016 0.000 0.676 348 A CB 1.625 20.697 19.000 0.120 0.000 1.277 348 A HN 0.867 nan 8.150 nan 0.000 0.413 349 R N -0.653 119.857 120.500 0.017 0.000 2.709 349 R HA 0.769 5.107 4.340 -0.003 0.000 0.270 349 R C -2.263 174.188 176.300 0.252 0.000 1.038 349 R CA -0.703 55.456 56.100 0.098 0.000 0.872 349 R CB 1.333 31.644 30.300 0.018 0.000 1.259 349 R HN 1.591 nan 8.270 nan 0.000 0.473 350 V N 1.118 121.228 119.914 0.327 0.000 2.888 350 V HA 0.622 4.740 4.120 -0.003 0.000 0.309 350 V C -1.177 174.940 176.094 0.039 0.000 1.114 350 V CA -0.884 61.535 62.300 0.198 0.000 0.940 350 V CB 2.257 34.106 31.823 0.042 0.000 1.021 350 V HN 0.830 nan 8.190 nan 0.000 0.426 351 R N 5.641 125.899 120.500 -0.404 0.000 2.407 351 R HA 0.668 5.006 4.340 -0.003 0.000 0.303 351 R C -1.214 174.728 176.300 -0.597 0.000 0.981 351 R CA -0.653 54.923 56.100 -0.874 0.000 0.905 351 R CB 1.336 30.674 30.300 -1.602 0.000 1.099 351 R HN 0.766 nan 8.270 nan 0.000 0.459 352 I N 6.800 126.971 120.570 -0.664 0.000 2.420 352 I HA 0.267 4.435 4.170 -0.003 0.000 0.282 352 I C -1.827 173.961 176.117 -0.548 0.000 1.019 352 I CA -2.429 58.380 61.300 -0.819 0.000 1.130 352 I CB 2.105 39.038 38.000 -1.779 0.000 1.262 352 I HN 0.482 nan 8.210 nan 0.000 0.454 353 P HA -0.081 nan 4.420 nan 0.000 0.261 353 P C -0.079 177.152 177.300 -0.116 0.000 1.288 353 P CA 0.972 63.954 63.100 -0.197 0.000 0.751 353 P CB -0.044 31.563 31.700 -0.154 0.000 1.103 354 E N -0.011 120.108 120.200 -0.135 0.000 2.250 354 E HA 0.312 4.661 4.350 -0.003 0.000 0.269 354 E C -2.367 174.289 176.600 0.093 0.000 1.018 354 E CA -2.664 53.738 56.400 0.003 0.000 0.873 354 E CB -0.212 29.518 29.700 0.051 0.000 1.134 354 E HN 0.005 nan 8.360 nan 0.000 0.403 355 P HA 0.028 nan 4.420 nan 0.000 0.263 355 P C 0.608 178.022 177.300 0.190 0.000 1.195 355 P CA 0.817 64.000 63.100 0.139 0.000 0.762 355 P CB 0.239 32.008 31.700 0.115 0.000 0.799 356 G N 2.677 111.607 108.800 0.217 0.000 2.180 356 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.263 356 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.263 356 G C 0.130 175.151 174.900 0.201 0.000 0.989 356 G CA -0.282 44.979 45.100 0.270 0.000 0.692 356 G HN 0.542 nan 8.290 nan 0.000 0.526 357 F N 1.566 121.530 119.950 0.024 0.000 2.529 357 F HA 0.469 4.995 4.527 -0.002 0.000 0.365 357 F C 1.002 176.761 175.800 -0.068 0.000 1.102 357 F CA 1.539 59.479 58.000 -0.100 0.000 1.271 357 F CB 0.584 39.393 39.000 -0.318 0.000 1.120 357 F HN 1.219 nan 8.300 nan 0.000 0.579 361 A N 1.262 123.959 122.820 -0.205 0.000 2.337 361 A HA 0.809 5.127 4.320 -0.003 0.000 0.329 361 A C -0.057 177.407 177.584 -0.201 0.000 1.146 361 A CA -0.861 51.045 52.037 -0.218 0.000 0.800 361 A CB 0.622 19.481 19.000 -0.236 0.000 1.220 361 A HN 0.726 nan 8.150 nan 0.000 0.472 362 I N -2.302 118.164 120.570 -0.173 0.000 2.608 362 I HA 0.687 4.856 4.170 -0.003 0.000 0.295 362 I C -1.436 174.836 176.117 0.259 0.000 1.049 362 I CA -0.964 60.351 61.300 0.026 0.000 1.063 362 I CB 1.694 39.615 38.000 -0.131 0.000 1.248 362 I HN 0.660 nan 8.210 nan 0.000 0.424 363 W N 4.500 126.038 121.300 0.396 0.000 2.351 363 W HA 0.489 5.147 4.660 -0.004 0.000 0.311 363 W C -0.739 176.169 176.519 0.648 0.000 1.168 363 W CA -0.255 57.374 57.345 0.473 0.000 1.200 363 W CB 0.648 30.253 29.460 0.242 0.000 1.221 363 W HN 0.435 nan 8.180 nan 0.000 0.519 364 Y N 4.493 125.196 120.300 0.670 0.000 2.376 364 Y HA 0.399 4.948 4.550 -0.003 0.000 0.340 364 Y C 0.060 176.244 175.900 0.475 0.000 0.965 364 Y CA -0.603 57.653 58.100 0.261 0.000 1.078 364 Y CB 0.781 39.333 38.460 0.154 0.000 1.193 364 Y HN 0.607 nan 8.280 nan 0.000 0.452 365 D N 0.000 120.510 120.400 0.184 0.000 6.856 365 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 365 D CA 0.000 54.178 54.000 0.297 0.000 0.868 365 D CB 0.000 41.175 40.800 0.625 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683