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 2nmp_1_B DATA FIRST_RESID 10 DATA SEQUENCE GFLPHFQHFA TQAIHVGQDP EQWTSRAVVP PISLSTTFKQ GAPGQHSGFE DATA SEQUENCE YSRSGNPTRN CLEKAVAALD GAKYCLAFAS GLAATVTITH LLKAGDQIIC DATA SEQUENCE MDDVYGGTNR YFRQVASEFG LKISFVDCSK IKLLEAAITP ETKLVWIETP DATA SEQUENCE TNPTQKVIDI EGCAHIVHKH GDIILVVDNT FMSPYFQRPL ALGADISMYS DATA SEQUENCE ATKYMNGHSD VVMGLVSVNC ESLHNRLRFL QNSLGAVPSP IDCYLCNRGL DATA SEQUENCE KTLHVRMEKH FKNGMAVAQF LESNPWVEKV IYPGLPSHPQ HELVKRQCTG DATA SEQUENCE CTGMVTFYIK GTLQHAEIFL KNLKLFTLAE SLGGFESLAE LPAIXXXXXX DATA SEQUENCE XXXXXXXXXI SDTLIRLSVG LEDEEDLLED LDQALKAAHP P 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 10 G C 0.000 174.863 174.900 -0.062 0.000 0.946 10 G CA 0.000 45.117 45.100 0.028 0.000 0.502 11 F N 0.349 120.252 119.950 -0.078 0.000 2.375 11 F HA 0.515 5.041 4.527 -0.003 0.000 0.313 11 F C 1.474 177.173 175.800 -0.168 0.000 1.176 11 F CA -0.928 56.984 58.000 -0.148 0.000 1.142 11 F CB 0.713 39.596 39.000 -0.196 0.000 1.275 11 F HN -0.118 nan 8.300 nan 0.000 0.544 12 L N 3.561 124.783 121.223 -0.002 0.000 2.615 12 L HA -0.027 4.311 4.340 -0.002 0.000 0.284 12 L C -1.864 174.884 176.870 -0.204 0.000 1.237 12 L CA -1.404 53.372 54.840 -0.107 0.000 0.905 12 L CB -0.287 41.679 42.059 -0.155 0.000 1.149 12 L HN 0.235 nan 8.230 nan 0.000 0.499 13 P HA -0.076 nan 4.420 nan 0.000 0.264 13 P C -0.565 176.515 177.300 -0.367 0.000 1.179 13 P CA 0.224 63.224 63.100 -0.167 0.000 0.763 13 P CB 0.205 31.864 31.700 -0.069 0.000 0.806 14 H N 1.550 120.431 119.070 -0.314 0.000 3.001 14 H HA 0.031 4.586 4.556 -0.002 0.000 0.334 14 H C 0.317 175.423 175.328 -0.371 0.000 1.034 14 H CA 0.593 56.351 56.048 -0.483 0.000 1.420 14 H CB -0.463 29.109 29.762 -0.317 0.000 1.405 14 H HN 0.302 nan 8.280 nan 0.000 0.593 15 F N 2.098 122.015 119.950 -0.056 0.000 2.578 15 F HA -0.035 4.491 4.527 -0.002 0.000 0.376 15 F C 1.213 177.041 175.800 0.047 0.000 1.085 15 F CA -0.093 57.915 58.000 0.014 0.000 1.260 15 F CB 0.297 39.343 39.000 0.077 0.000 1.095 15 F HN 0.419 nan 8.300 nan 0.000 0.573 16 Q N 2.525 122.434 119.800 0.182 0.000 2.364 16 Q HA 0.034 4.373 4.340 -0.002 0.000 0.267 16 Q C 0.136 176.151 176.000 0.024 0.000 0.999 16 Q CA 0.134 55.903 55.803 -0.056 0.000 0.886 16 Q CB 0.388 28.978 28.738 -0.246 0.000 1.243 16 Q HN 0.817 nan 8.270 nan 0.000 0.415 17 H N -0.454 118.695 119.070 0.131 0.000 3.211 17 H HA -0.251 4.303 4.556 -0.002 0.000 0.240 17 H C 0.483 175.875 175.328 0.106 0.000 1.148 17 H CA 0.772 56.873 56.048 0.088 0.000 1.160 17 H CB -1.847 27.939 29.762 0.039 0.000 1.232 17 H HN 0.719 nan 8.280 nan 0.000 0.321 18 F N 1.284 121.304 119.950 0.117 0.000 2.043 18 F HA -0.243 4.283 4.527 -0.002 0.000 0.297 18 F C 2.544 178.345 175.800 0.001 0.000 1.121 18 F CA 2.086 60.148 58.000 0.103 0.000 1.199 18 F CB -0.457 38.655 39.000 0.186 0.000 0.968 18 F HN 0.291 nan 8.300 nan 0.000 0.478 19 A N -0.638 122.294 122.820 0.187 0.000 1.917 19 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 19 A C 2.136 179.646 177.584 -0.122 0.000 1.182 19 A CA 2.464 54.351 52.037 -0.251 0.000 0.633 19 A CB -1.469 17.263 19.000 -0.447 0.000 0.819 19 A HN 0.489 nan 8.150 nan 0.000 0.448 20 T N -0.033 114.534 114.554 0.022 0.000 2.777 20 T HA -0.161 4.187 4.350 -0.002 0.000 0.266 20 T C 2.045 176.801 174.700 0.092 0.000 1.040 20 T CA 1.735 63.895 62.100 0.101 0.000 1.141 20 T CB -0.248 68.684 68.868 0.107 0.000 0.868 20 T HN 0.655 nan 8.240 nan 0.000 0.444 21 Q N 0.528 120.321 119.800 -0.012 0.000 2.172 21 Q HA 0.138 4.477 4.340 -0.002 0.000 0.200 21 Q C 2.718 178.634 176.000 -0.139 0.000 0.964 21 Q CA 1.006 56.764 55.803 -0.075 0.000 0.855 21 Q CB -0.266 28.390 28.738 -0.136 0.000 0.918 21 Q HN 0.530 nan 8.270 nan 0.000 0.444 22 A N 0.795 123.481 122.820 -0.222 0.000 1.978 22 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 22 A C 1.920 179.435 177.584 -0.115 0.000 1.170 22 A CA 1.184 53.097 52.037 -0.207 0.000 0.636 22 A CB -0.378 18.529 19.000 -0.156 0.000 0.810 22 A HN 0.314 nan 8.150 nan 0.000 0.448 23 I N -2.603 117.906 120.570 -0.101 0.000 2.867 23 I HA -0.007 4.161 4.170 -0.002 0.000 0.265 23 I C 2.042 177.973 176.117 -0.310 0.000 1.162 23 I CA 0.614 61.801 61.300 -0.188 0.000 1.471 23 I CB -0.101 37.787 38.000 -0.187 0.000 1.123 23 I HN 0.380 nan 8.210 nan 0.000 0.440 24 H N -0.535 118.509 119.070 -0.044 0.000 2.788 24 H HA 0.284 4.838 4.556 -0.002 0.000 0.262 24 H C 0.617 175.923 175.328 -0.037 0.000 0.968 24 H CA 0.174 56.204 56.048 -0.030 0.000 1.218 24 H CB 0.717 30.460 29.762 -0.031 0.000 1.443 24 H HN -0.038 nan 8.280 nan 0.000 0.478 25 V N 1.585 121.523 119.914 0.040 0.000 2.585 25 V HA 0.153 4.272 4.120 -0.002 0.000 0.296 25 V C 1.460 177.553 176.094 -0.000 0.000 1.035 25 V CA 1.274 63.572 62.300 -0.004 0.000 1.084 25 V CB 0.695 32.487 31.823 -0.052 0.000 0.953 25 V HN 0.808 nan 8.190 nan 0.000 0.483 26 G N 3.835 112.643 108.800 0.012 0.000 2.189 26 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.267 26 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.267 26 G C 0.493 175.451 174.900 0.097 0.000 0.975 26 G CA 0.419 45.546 45.100 0.045 0.000 0.644 26 G HN 0.681 nan 8.290 nan 0.000 0.537 27 Q N 0.433 120.284 119.800 0.085 0.000 2.172 27 Q HA 0.176 4.515 4.340 -0.002 0.000 0.217 27 Q C 0.026 176.108 176.000 0.137 0.000 0.832 27 Q CA -0.292 55.595 55.803 0.140 0.000 1.010 27 Q CB 0.636 29.412 28.738 0.064 0.000 1.133 27 Q HN 0.573 nan 8.270 nan 0.000 0.489 28 D N 3.478 123.905 120.400 0.046 0.000 2.412 28 D HA 0.003 4.642 4.640 -0.002 0.000 0.257 28 D C -1.393 174.853 176.300 -0.089 0.000 1.217 28 D CA -1.396 52.592 54.000 -0.020 0.000 0.897 28 D CB 1.407 42.155 40.800 -0.087 0.000 1.132 28 D HN -0.003 nan 8.370 nan 0.000 0.493 29 P HA -0.099 nan 4.420 nan 0.000 0.228 29 P C 0.746 177.958 177.300 -0.146 0.000 1.151 29 P CA 0.564 63.678 63.100 0.023 0.000 0.770 29 P CB 0.489 32.249 31.700 0.100 0.000 0.786 30 E N -0.076 120.012 120.200 -0.186 0.000 2.418 30 E HA -0.103 4.246 4.350 -0.002 0.000 0.197 30 E C 2.098 178.496 176.600 -0.338 0.000 1.026 30 E CA 0.644 56.929 56.400 -0.191 0.000 0.862 30 E CB -0.549 29.072 29.700 -0.132 0.000 0.799 30 E HN 0.356 nan 8.360 nan 0.000 0.518 31 Q N -1.148 118.252 119.800 -0.667 0.000 2.167 31 Q HA -0.098 4.240 4.340 -0.002 0.000 0.202 31 Q C -0.257 175.200 176.000 -0.905 0.000 0.970 31 Q CA 0.849 56.027 55.803 -1.041 0.000 0.855 31 Q CB 0.094 27.724 28.738 -1.847 0.000 0.911 31 Q HN 0.292 nan 8.270 nan 0.000 0.438 32 W N -0.158 121.159 121.300 0.029 0.000 2.529 32 W HA 0.237 4.896 4.660 -0.002 0.000 0.321 32 W C 1.297 177.829 176.519 0.022 0.000 1.047 32 W CA -0.593 56.768 57.345 0.026 0.000 1.216 32 W CB 0.604 30.076 29.460 0.020 0.000 1.357 32 W HN -0.068 nan 8.180 nan 0.000 0.489 33 T N -2.218 112.463 114.554 0.211 0.000 2.792 33 T HA -0.331 4.018 4.350 -0.002 0.000 0.268 33 T C 1.573 176.347 174.700 0.123 0.000 1.059 33 T CA 2.054 64.230 62.100 0.127 0.000 1.136 33 T CB -0.521 68.410 68.868 0.106 0.000 0.846 33 T HN 0.497 nan 8.240 nan 0.000 0.489 34 S N 1.226 117.030 115.700 0.172 0.000 2.558 34 S HA 0.084 4.553 4.470 -0.002 0.000 0.217 34 S C 0.992 175.672 174.600 0.133 0.000 0.975 34 S CA -0.280 57.996 58.200 0.127 0.000 0.912 34 S CB -0.434 62.828 63.200 0.103 0.000 0.776 34 S HN 0.601 nan 8.310 nan 0.000 0.526 35 R N 0.618 121.222 120.500 0.174 0.000 3.610 35 R HA -0.164 4.175 4.340 -0.002 0.000 0.274 35 R C 0.368 176.787 176.300 0.199 0.000 1.123 35 R CA 0.672 56.868 56.100 0.160 0.000 0.747 35 R CB -3.142 27.206 30.300 0.080 0.000 1.149 35 R HN 0.714 nan 8.270 nan 0.000 0.471 36 A N 0.497 123.473 122.820 0.259 0.000 2.584 36 A HA 0.160 4.479 4.320 -0.002 0.000 0.239 36 A C 1.650 179.382 177.584 0.245 0.000 1.043 36 A CA 0.525 52.678 52.037 0.195 0.000 0.756 36 A CB 0.530 19.579 19.000 0.082 0.000 0.963 36 A HN 0.171 nan 8.150 nan 0.000 0.511 37 V N 3.085 123.085 119.914 0.144 0.000 2.871 37 V HA -0.065 4.054 4.120 -0.002 0.000 0.256 37 V C 0.703 176.872 176.094 0.125 0.000 1.082 37 V CA 1.349 63.726 62.300 0.128 0.000 1.105 37 V CB -0.026 31.845 31.823 0.079 0.000 0.713 37 V HN 0.587 nan 8.190 nan 0.000 0.473 38 V N 1.293 121.269 119.914 0.104 0.000 2.448 38 V HA 0.385 4.504 4.120 -0.002 0.000 0.295 38 V C -2.445 173.675 176.094 0.042 0.000 1.025 38 V CA -1.990 60.364 62.300 0.090 0.000 0.859 38 V CB 1.529 33.400 31.823 0.079 0.000 0.988 38 V HN 0.239 nan 8.190 nan 0.000 0.431 39 P HA 0.186 nan 4.420 nan 0.000 0.265 39 P C -2.528 174.521 177.300 -0.417 0.000 1.193 39 P CA -0.733 62.201 63.100 -0.277 0.000 0.765 39 P CB -0.184 31.527 31.700 0.019 0.000 0.823 40 P HA 0.079 nan 4.420 nan 0.000 0.268 40 P C -0.252 176.793 177.300 -0.425 0.000 1.208 40 P CA 0.335 63.113 63.100 -0.536 0.000 0.777 40 P CB 0.307 31.654 31.700 -0.589 0.000 0.875 41 I N 0.899 121.249 120.570 -0.367 0.000 2.301 41 I HA 0.115 4.283 4.170 -0.002 0.000 0.292 41 I C 0.695 176.670 176.117 -0.236 0.000 1.046 41 I CA -0.058 61.066 61.300 -0.293 0.000 1.282 41 I CB 0.555 38.341 38.000 -0.357 0.000 1.409 41 I HN 0.207 nan 8.210 nan 0.000 0.484 42 S N 6.925 122.507 115.700 -0.196 0.000 2.415 42 S HA 0.394 4.862 4.470 -0.002 0.000 0.313 42 S C 1.005 175.523 174.600 -0.136 0.000 1.067 42 S CA -0.687 57.418 58.200 -0.159 0.000 1.099 42 S CB 0.372 63.492 63.200 -0.133 0.000 0.991 42 S HN 0.584 nan 8.310 nan 0.000 0.491 43 L N 3.258 124.394 121.223 -0.144 0.000 2.418 43 L HA 0.133 4.472 4.340 -0.002 0.000 0.218 43 L C 1.551 178.315 176.870 -0.177 0.000 1.125 43 L CA -0.004 54.752 54.840 -0.140 0.000 0.835 43 L CB -0.436 41.546 42.059 -0.128 0.000 0.953 43 L HN 0.537 nan 8.230 nan 0.000 0.454 44 S N -0.207 115.362 115.700 -0.218 0.000 2.573 44 S HA -0.091 4.377 4.470 -0.002 0.000 0.297 44 S C 1.296 175.620 174.600 -0.461 0.000 1.280 44 S CA 0.188 58.180 58.200 -0.347 0.000 1.061 44 S CB 0.853 63.783 63.200 -0.450 0.000 0.812 44 S HN 0.162 nan 8.310 nan 0.000 0.500 45 T N 3.484 117.781 114.554 -0.429 0.000 3.044 45 T HA 0.170 4.519 4.350 -0.002 0.000 0.255 45 T C 0.403 174.829 174.700 -0.456 0.000 1.073 45 T CA 0.965 62.824 62.100 -0.401 0.000 1.125 45 T CB 0.079 68.797 68.868 -0.249 0.000 0.908 45 T HN 0.808 nan 8.240 nan 0.000 0.480 46 T N 0.148 114.383 114.554 -0.532 0.000 2.864 46 T HA 0.724 5.072 4.350 -0.002 0.000 0.289 46 T C -1.413 172.821 174.700 -0.777 0.000 1.082 46 T CA -0.716 61.149 62.100 -0.391 0.000 1.009 46 T CB 1.572 70.396 68.868 -0.073 0.000 1.234 46 T HN 0.001 nan 8.240 nan 0.000 0.526 47 F N 0.315 120.319 119.950 0.091 0.000 2.569 47 F HA 0.553 5.078 4.527 -0.002 0.000 0.312 47 F C 0.136 175.984 175.800 0.081 0.000 1.109 47 F CA -1.353 56.700 58.000 0.089 0.000 0.919 47 F CB 1.978 41.064 39.000 0.142 0.000 1.211 47 F HN 0.526 nan 8.300 nan 0.000 0.446 48 K N 2.518 123.042 120.400 0.208 0.000 2.511 48 K HA 0.082 4.400 4.320 -0.002 0.000 0.280 48 K C -0.706 175.986 176.600 0.153 0.000 1.008 48 K CA 0.322 56.694 56.287 0.141 0.000 1.050 48 K CB 0.461 33.024 32.500 0.105 0.000 0.889 48 K HN 0.717 nan 8.250 nan 0.000 0.484 49 Q N 2.426 122.294 119.800 0.113 0.000 2.274 49 Q HA 0.220 4.558 4.340 -0.002 0.000 0.260 49 Q C 0.989 177.026 176.000 0.062 0.000 0.974 49 Q CA -0.412 55.445 55.803 0.091 0.000 0.876 49 Q CB 1.956 30.744 28.738 0.083 0.000 1.297 49 Q HN 0.962 nan 8.270 nan 0.000 0.446 50 G N 1.246 110.077 108.800 0.051 0.000 2.422 50 G HA2 0.141 4.099 3.960 -0.002 0.000 0.218 50 G HA3 0.141 4.099 3.960 -0.002 0.000 0.218 50 G C 0.219 175.137 174.900 0.029 0.000 1.140 50 G CA 0.896 46.018 45.100 0.037 0.000 0.775 50 G HN 0.659 nan 8.290 nan 0.000 0.545 51 A N -1.124 121.713 122.820 0.028 0.000 2.608 51 A HA 0.672 4.991 4.320 -0.002 0.000 0.292 51 A C -3.143 174.455 177.584 0.023 0.000 1.066 51 A CA -1.090 50.960 52.037 0.022 0.000 0.676 51 A CB 0.769 19.779 19.000 0.016 0.000 1.277 51 A HN -0.031 nan 8.150 nan 0.000 0.413 52 P HA 0.411 nan 4.420 nan 0.000 0.276 52 P C 0.768 178.077 177.300 0.016 0.000 1.243 52 P CA 1.665 64.777 63.100 0.019 0.000 0.768 52 P CB 0.770 32.479 31.700 0.015 0.000 0.856 53 G N 2.207 111.018 108.800 0.018 0.000 2.273 53 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.280 53 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.280 53 G C 0.091 174.997 174.900 0.010 0.000 1.047 53 G CA 0.043 45.151 45.100 0.014 0.000 0.869 53 G HN 0.765 nan 8.290 nan 0.000 0.502 54 Q N -2.593 117.214 119.800 0.011 0.000 2.392 54 Q HA 0.539 4.878 4.340 -0.002 0.000 0.262 54 Q C 1.318 177.316 176.000 -0.003 0.000 1.003 54 Q CA 0.414 56.220 55.803 0.004 0.000 0.888 54 Q CB 0.180 28.922 28.738 0.007 0.000 1.260 54 Q HN 1.131 nan 8.270 nan 0.000 0.435 55 H N 1.342 120.405 119.070 -0.011 0.000 2.489 55 H HA 0.024 4.578 4.556 -0.002 0.000 0.293 55 H C 0.760 176.064 175.328 -0.040 0.000 1.066 55 H CA 1.024 57.060 56.048 -0.021 0.000 1.305 55 H CB 0.344 30.093 29.762 -0.022 0.000 1.386 55 H HN 0.617 nan 8.280 nan 0.000 0.551 56 S N -1.425 114.248 115.700 -0.045 0.000 2.651 56 S HA 0.592 5.061 4.470 -0.002 0.000 0.291 56 S C 0.894 175.426 174.600 -0.114 0.000 1.141 56 S CA 0.172 58.325 58.200 -0.079 0.000 1.027 56 S CB 0.719 63.882 63.200 -0.062 0.000 1.043 56 S HN 1.737 nan 8.310 nan 0.000 0.530 57 G N 1.544 110.218 108.800 -0.211 0.000 2.796 57 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.226 57 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.226 57 G C -0.662 173.980 174.900 -0.431 0.000 1.381 57 G CA -0.480 44.421 45.100 -0.332 0.000 0.867 57 G HN 0.581 nan 8.290 nan 0.000 0.552 58 F N 1.405 121.155 119.950 -0.335 0.000 2.518 58 F HA 0.427 4.952 4.527 -0.002 0.000 0.359 58 F C 1.834 177.449 175.800 -0.308 0.000 1.118 58 F CA 0.793 58.433 58.000 -0.600 0.000 1.287 58 F CB 0.993 39.063 39.000 -1.550 0.000 1.132 58 F HN 0.746 nan 8.300 nan 0.000 0.587 59 E N 1.027 121.334 120.200 0.179 0.000 2.475 59 E HA 0.120 4.469 4.350 -0.002 0.000 0.205 59 E C -0.832 176.166 176.600 0.663 0.000 0.822 59 E CA -0.135 56.510 56.400 0.408 0.000 1.240 59 E CB 0.664 30.496 29.700 0.220 0.000 1.222 59 E HN 0.563 nan 8.360 nan 0.000 0.581 60 Y N 0.581 121.129 120.300 0.414 0.000 2.401 60 Y HA 0.259 4.808 4.550 -0.003 0.000 0.330 60 Y C 0.821 176.913 175.900 0.319 0.000 1.071 60 Y CA -0.592 57.694 58.100 0.311 0.000 1.049 60 Y CB 2.343 40.893 38.460 0.150 0.000 1.239 60 Y HN -0.047 nan 8.280 nan 0.000 0.437 61 S N 3.490 119.045 115.700 -0.243 0.000 2.402 61 S HA -0.245 4.223 4.470 -0.002 0.000 0.233 61 S C 2.056 176.583 174.600 -0.122 0.000 1.030 61 S CA 2.202 60.323 58.200 -0.132 0.000 1.003 61 S CB -0.204 62.829 63.200 -0.277 0.000 0.813 61 S HN 0.838 nan 8.310 nan 0.000 0.477 62 R N -0.066 120.309 120.500 -0.208 0.000 2.178 62 R HA -0.112 4.227 4.340 -0.002 0.000 0.257 62 R C 1.925 178.255 176.300 0.050 0.000 1.163 62 R CA 2.106 58.215 56.100 0.016 0.000 0.981 62 R CB -0.232 30.197 30.300 0.214 0.000 0.878 62 R HN 0.360 nan 8.270 nan 0.000 0.454 63 S N -4.268 111.485 115.700 0.088 0.000 3.050 63 S HA 0.315 4.783 4.470 -0.002 0.000 0.261 63 S C 0.194 174.859 174.600 0.109 0.000 1.057 63 S CA -0.051 58.228 58.200 0.132 0.000 1.012 63 S CB 0.965 64.310 63.200 0.240 0.000 0.919 63 S HN 0.563 nan 8.310 nan 0.000 0.429 64 G N 1.993 110.881 108.800 0.147 0.000 3.341 64 G HA2 0.441 4.399 3.960 -0.002 0.000 0.186 64 G HA3 0.441 4.399 3.960 -0.002 0.000 0.186 64 G C -1.243 173.792 174.900 0.225 0.000 1.430 64 G CA 0.062 45.254 45.100 0.153 0.000 0.961 64 G HN 0.520 nan 8.290 nan 0.000 0.767 65 N N -0.088 118.696 118.700 0.139 0.000 2.710 65 N HA 0.281 5.019 4.740 -0.002 0.000 0.257 65 N C -2.799 172.540 175.510 -0.285 0.000 1.327 65 N CA -1.225 51.705 53.050 -0.200 0.000 0.861 65 N CB 2.735 41.184 38.487 -0.063 0.000 1.532 65 N HN -0.023 nan 8.380 nan 0.000 0.499 66 P HA -0.131 nan 4.420 nan 0.000 0.215 66 P C 1.287 178.598 177.300 0.018 0.000 1.163 66 P CA 2.277 65.251 63.100 -0.211 0.000 0.894 66 P CB -0.015 31.567 31.700 -0.196 0.000 0.791 67 T N -1.085 113.438 114.554 -0.052 0.000 2.777 67 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 67 T C 1.912 176.629 174.700 0.029 0.000 1.040 67 T CA 1.116 63.213 62.100 -0.005 0.000 1.141 67 T CB -0.452 68.396 68.868 -0.033 0.000 0.868 67 T HN 0.105 nan 8.240 nan 0.000 0.444 68 R N 1.074 121.580 120.500 0.011 0.000 2.073 68 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 68 R C 2.217 178.543 176.300 0.043 0.000 1.134 68 R CA 1.558 57.667 56.100 0.014 0.000 0.952 68 R CB -0.200 30.099 30.300 -0.002 0.000 0.850 68 R HN 0.222 nan 8.270 nan 0.000 0.433 69 N N 0.099 118.851 118.700 0.086 0.000 2.104 69 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 69 N C 1.709 177.286 175.510 0.112 0.000 1.024 69 N CA 1.627 54.754 53.050 0.128 0.000 0.853 69 N CB -0.550 38.073 38.487 0.228 0.000 1.008 69 N HN 0.284 nan 8.380 nan 0.000 0.424 70 C N -0.120 119.258 119.300 0.131 0.000 2.425 70 C HA -0.004 4.455 4.460 -0.002 0.000 0.277 70 C C 2.645 177.667 174.990 0.054 0.000 1.280 70 C CA 0.076 59.164 59.018 0.117 0.000 1.744 70 C CB -1.178 26.666 27.740 0.174 0.000 1.989 70 C HN 0.443 nan 8.230 nan 0.000 0.491 71 L N 1.428 122.672 121.223 0.034 0.000 2.072 71 L HA -0.066 4.273 4.340 -0.002 0.000 0.205 71 L C 2.417 179.282 176.870 -0.008 0.000 1.079 71 L CA 1.869 56.707 54.840 -0.003 0.000 0.752 71 L CB -0.855 41.196 42.059 -0.013 0.000 0.906 71 L HN 0.355 nan 8.230 nan 0.000 0.436 72 E N -0.334 119.873 120.200 0.011 0.000 2.085 72 E HA -0.237 4.111 4.350 -0.002 0.000 0.194 72 E C 2.099 178.706 176.600 0.011 0.000 0.994 72 E CA 1.359 57.770 56.400 0.018 0.000 0.801 72 E CB -0.150 29.573 29.700 0.039 0.000 0.743 72 E HN 0.487 nan 8.360 nan 0.000 0.453 73 K N 0.467 120.876 120.400 0.016 0.000 2.026 73 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 73 K C 2.259 178.835 176.600 -0.039 0.000 1.048 73 K CA 1.088 57.371 56.287 -0.007 0.000 0.929 73 K CB -0.200 32.303 32.500 0.006 0.000 0.713 73 K HN 0.056 nan 8.250 nan 0.000 0.439 74 A N 1.168 123.963 122.820 -0.041 0.000 1.902 74 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 74 A C 2.442 179.959 177.584 -0.111 0.000 1.181 74 A CA 1.465 53.454 52.037 -0.080 0.000 0.623 74 A CB -0.658 18.295 19.000 -0.078 0.000 0.818 74 A HN 0.070 nan 8.150 nan 0.000 0.443 75 V N -0.050 119.812 119.914 -0.087 0.000 2.295 75 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 75 V C 3.075 179.125 176.094 -0.074 0.000 1.049 75 V CA 1.858 64.099 62.300 -0.098 0.000 1.024 75 V CB -1.372 30.401 31.823 -0.083 0.000 0.648 75 V HN 0.622 nan 8.190 nan 0.000 0.447 76 A N 0.260 123.053 122.820 -0.046 0.000 1.903 76 A HA -0.273 4.045 4.320 -0.002 0.000 0.219 76 A C 2.426 179.956 177.584 -0.091 0.000 1.191 76 A CA 2.672 54.680 52.037 -0.049 0.000 0.638 76 A CB -0.929 18.037 19.000 -0.056 0.000 0.823 76 A HN 0.625 nan 8.150 nan 0.000 0.451 77 A N -0.666 122.084 122.820 -0.117 0.000 1.902 77 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 77 A C 2.166 179.637 177.584 -0.189 0.000 1.181 77 A CA 1.467 53.418 52.037 -0.144 0.000 0.623 77 A CB -0.528 18.385 19.000 -0.146 0.000 0.818 77 A HN 0.489 nan 8.150 nan 0.000 0.443 78 L N -0.738 120.344 121.223 -0.234 0.000 2.156 78 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 78 L C 1.495 178.305 176.870 -0.099 0.000 1.095 78 L CA 1.078 55.715 54.840 -0.338 0.000 0.770 78 L CB -0.422 41.381 42.059 -0.428 0.000 0.914 78 L HN 0.297 nan 8.230 nan 0.000 0.439 79 D N 0.197 120.566 120.400 -0.051 0.000 2.363 79 D HA 0.011 4.649 4.640 -0.002 0.000 0.226 79 D C 1.464 177.712 176.300 -0.088 0.000 1.020 79 D CA 0.930 54.929 54.000 -0.002 0.000 0.892 79 D CB 0.266 41.118 40.800 0.087 0.000 0.900 79 D HN 0.372 nan 8.370 nan 0.000 0.531 80 G N 0.782 109.511 108.800 -0.118 0.000 2.225 80 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.267 80 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.267 80 G C 0.414 175.255 174.900 -0.098 0.000 1.024 80 G CA 0.503 45.530 45.100 -0.122 0.000 0.784 80 G HN 0.574 nan 8.290 nan 0.000 0.507 81 A N -1.065 121.702 122.820 -0.088 0.000 2.281 81 A HA 0.845 5.163 4.320 -0.002 0.000 0.329 81 A C 1.188 178.669 177.584 -0.173 0.000 1.122 81 A CA 0.320 52.302 52.037 -0.091 0.000 0.850 81 A CB 0.801 19.782 19.000 -0.031 0.000 1.207 81 A HN 0.210 nan 8.150 nan 0.000 0.495 82 K N -0.796 119.442 120.400 -0.270 0.000 2.103 82 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 82 K C -0.712 175.442 176.600 -0.744 0.000 1.052 82 K CA 1.444 57.374 56.287 -0.596 0.000 0.945 82 K CB -0.104 31.873 32.500 -0.872 0.000 0.722 82 K HN 0.678 nan 8.250 nan 0.000 0.443 83 Y N -1.987 118.220 120.300 -0.155 0.000 2.581 83 Y HA 0.393 4.942 4.550 -0.002 0.000 0.345 83 Y C -0.578 175.279 175.900 -0.071 0.000 1.036 83 Y CA -1.376 56.593 58.100 -0.219 0.000 1.042 83 Y CB 1.999 40.106 38.460 -0.588 0.000 1.289 83 Y HN -0.135 nan 8.280 nan 0.000 0.471 84 C N 2.571 121.962 119.300 0.151 0.000 3.086 84 C HA 0.850 5.309 4.460 -0.002 0.000 0.311 84 C C -1.974 173.092 174.990 0.126 0.000 1.260 84 C CA -0.783 58.319 59.018 0.140 0.000 1.426 84 C CB 0.553 28.346 27.740 0.087 0.000 1.826 84 C HN 0.746 nan 8.230 nan 0.000 0.474 85 L N 4.152 125.438 121.223 0.105 0.000 2.385 85 L HA 0.807 5.146 4.340 -0.002 0.000 0.273 85 L C 0.272 176.980 176.870 -0.269 0.000 0.990 85 L CA -0.169 54.622 54.840 -0.082 0.000 0.821 85 L CB 1.592 43.620 42.059 -0.053 0.000 1.279 85 L HN 0.855 nan 8.230 nan 0.000 0.412 86 A N 2.689 125.264 122.820 -0.409 0.000 2.305 86 A HA 0.906 5.224 4.320 -0.002 0.000 0.322 86 A C -1.075 176.144 177.584 -0.610 0.000 1.187 86 A CA -0.235 51.609 52.037 -0.323 0.000 0.825 86 A CB 0.426 19.350 19.000 -0.127 0.000 1.164 86 A HN 0.500 nan 8.150 nan 0.000 0.498 87 F N 0.357 120.342 119.950 0.058 0.000 2.593 87 F HA 0.553 5.079 4.527 -0.002 0.000 0.320 87 F C 1.361 177.179 175.800 0.031 0.000 1.060 87 F CA -0.117 57.909 58.000 0.043 0.000 0.940 87 F CB 2.136 41.166 39.000 0.050 0.000 1.268 87 F HN 0.630 nan 8.300 nan 0.000 0.475 88 A N 0.610 123.563 122.820 0.223 0.000 2.131 88 A HA 0.145 4.463 4.320 -0.002 0.000 0.220 88 A C 0.598 178.245 177.584 0.105 0.000 1.158 88 A CA 1.691 53.800 52.037 0.119 0.000 0.665 88 A CB -0.682 18.370 19.000 0.086 0.000 0.795 88 A HN 0.810 nan 8.150 nan 0.000 0.460 89 S N -5.366 110.415 115.700 0.135 0.000 2.643 89 S HA 0.483 4.951 4.470 -0.002 0.000 0.266 89 S C 0.883 175.548 174.600 0.109 0.000 1.130 89 S CA 0.109 58.367 58.200 0.098 0.000 0.817 89 S CB 0.614 63.849 63.200 0.058 0.000 1.107 89 S HN 0.835 nan 8.310 nan 0.000 0.471 90 G N 0.490 109.346 108.800 0.093 0.000 2.418 90 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.217 90 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.217 90 G C 1.153 176.090 174.900 0.062 0.000 1.158 90 G CA 0.965 46.128 45.100 0.104 0.000 0.771 90 G HN 0.666 nan 8.290 nan 0.000 0.545 91 L N 0.741 121.983 121.223 0.031 0.000 2.046 91 L HA -0.078 4.260 4.340 -0.002 0.000 0.208 91 L C 3.401 180.157 176.870 -0.190 0.000 1.077 91 L CA 1.124 55.914 54.840 -0.084 0.000 0.747 91 L CB -0.413 41.598 42.059 -0.080 0.000 0.896 91 L HN 0.296 nan 8.230 nan 0.000 0.432 92 A N -0.097 122.650 122.820 -0.122 0.000 1.972 92 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 92 A C 2.536 179.915 177.584 -0.342 0.000 1.169 92 A CA 1.620 53.555 52.037 -0.170 0.000 0.635 92 A CB -0.646 18.335 19.000 -0.032 0.000 0.810 92 A HN 0.407 nan 8.150 nan 0.000 0.446 93 A N -0.716 121.901 122.820 -0.338 0.000 1.877 93 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 93 A C 2.298 179.709 177.584 -0.288 0.000 1.186 93 A CA 2.311 53.988 52.037 -0.600 0.000 0.620 93 A CB -1.356 17.563 19.000 -0.135 0.000 0.822 93 A HN 0.433 nan 8.150 nan 0.000 0.443 94 T N -0.339 114.148 114.554 -0.111 0.000 2.759 94 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 94 T C 1.828 176.433 174.700 -0.158 0.000 1.042 94 T CA 1.579 63.646 62.100 -0.056 0.000 1.140 94 T CB -0.402 68.293 68.868 -0.289 0.000 0.864 94 T HN 0.161 nan 8.240 nan 0.000 0.455 95 V N 1.355 121.047 119.914 -0.369 0.000 2.379 95 V HA -0.152 3.966 4.120 -0.002 0.000 0.245 95 V C 2.802 178.898 176.094 0.004 0.000 1.044 95 V CA 1.875 63.978 62.300 -0.329 0.000 1.036 95 V CB -1.049 30.503 31.823 -0.451 0.000 0.664 95 V HN 0.497 nan 8.190 nan 0.000 0.453 96 T N 0.329 114.791 114.554 -0.155 0.000 2.708 96 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 96 T C 1.849 176.580 174.700 0.052 0.000 1.037 96 T CA 1.736 63.777 62.100 -0.099 0.000 1.146 96 T CB -0.288 68.354 68.868 -0.376 0.000 0.865 96 T HN 0.311 nan 8.240 nan 0.000 0.435 97 I N 1.598 122.189 120.570 0.035 0.000 2.208 97 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 97 I C 2.938 179.201 176.117 0.243 0.000 1.097 97 I CA 1.736 63.145 61.300 0.181 0.000 1.363 97 I CB -0.574 37.602 38.000 0.293 0.000 1.051 97 I HN 0.424 nan 8.210 nan 0.000 0.413 98 T N -2.741 111.977 114.554 0.273 0.000 2.985 98 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 98 T C 1.776 176.580 174.700 0.174 0.000 1.076 98 T CA 0.847 63.117 62.100 0.282 0.000 1.135 98 T CB -0.511 68.613 68.868 0.426 0.000 0.890 98 T HN 0.373 nan 8.240 nan 0.000 0.480 99 H N 0.256 119.405 119.070 0.132 0.000 2.568 99 H HA 0.085 4.640 4.556 -0.003 0.000 0.281 99 H C 1.490 176.878 175.328 0.101 0.000 1.028 99 H CA 0.407 56.512 56.048 0.094 0.000 1.199 99 H CB 0.071 29.869 29.762 0.061 0.000 1.352 99 H HN 0.269 nan 8.280 nan 0.000 0.605 100 L N 0.424 121.762 121.223 0.191 0.000 2.376 100 L HA -0.012 4.326 4.340 -0.002 0.000 0.219 100 L C 1.144 178.076 176.870 0.102 0.000 1.133 100 L CA 0.950 55.879 54.840 0.148 0.000 0.816 100 L CB -0.362 41.786 42.059 0.149 0.000 0.933 100 L HN 0.103 nan 8.230 nan 0.000 0.449 101 L N -1.101 120.171 121.223 0.082 0.000 2.902 101 L HA 0.406 4.745 4.340 -0.002 0.000 0.229 101 L C -0.004 176.884 176.870 0.029 0.000 1.324 101 L CA -0.832 54.037 54.840 0.048 0.000 1.230 101 L CB 0.341 42.422 42.059 0.038 0.000 2.134 101 L HN -0.085 nan 8.230 nan 0.000 0.567 102 K N -0.619 119.790 120.400 0.015 0.000 2.587 102 K HA 0.646 4.965 4.320 -0.002 0.000 0.276 102 K C -1.415 175.193 176.600 0.013 0.000 0.956 102 K CA -0.881 55.414 56.287 0.014 0.000 0.857 102 K CB 1.602 34.114 32.500 0.020 0.000 1.431 102 K HN 0.475 nan 8.250 nan 0.000 0.420 103 A N 0.647 123.481 122.820 0.023 0.000 2.567 103 A HA 0.396 4.715 4.320 -0.002 0.000 0.240 103 A C 1.323 178.915 177.584 0.014 0.000 1.053 103 A CA 1.460 53.515 52.037 0.030 0.000 0.755 103 A CB -1.215 17.813 19.000 0.047 0.000 0.978 103 A HN 1.656 nan 8.150 nan 0.000 0.507 104 G N 2.053 110.856 108.800 0.004 0.000 2.213 104 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.226 104 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.226 104 G C -0.052 174.839 174.900 -0.014 0.000 0.992 104 G CA 0.253 45.350 45.100 -0.005 0.000 0.632 104 G HN 0.815 nan 8.290 nan 0.000 0.511 105 D N 0.832 121.224 120.400 -0.014 0.000 2.341 105 D HA 0.464 5.102 4.640 -0.002 0.000 0.245 105 D C 0.449 176.720 176.300 -0.048 0.000 1.106 105 D CA 0.203 54.190 54.000 -0.022 0.000 0.905 105 D CB 1.060 41.854 40.800 -0.010 0.000 1.202 105 D HN 0.456 nan 8.370 nan 0.000 0.426 106 Q N 1.449 121.212 119.800 -0.061 0.000 2.282 106 Q HA 0.484 4.823 4.340 -0.002 0.000 0.260 106 Q C -0.937 174.991 176.000 -0.121 0.000 0.964 106 Q CA -0.904 54.839 55.803 -0.100 0.000 0.880 106 Q CB 1.485 30.163 28.738 -0.100 0.000 1.286 106 Q HN 0.544 nan 8.270 nan 0.000 0.445 107 I N 2.253 122.704 120.570 -0.199 0.000 2.525 107 I HA 0.526 4.695 4.170 -0.002 0.000 0.301 107 I C -1.463 174.468 176.117 -0.311 0.000 0.992 107 I CA -0.499 60.652 61.300 -0.249 0.000 1.162 107 I CB 1.340 39.117 38.000 -0.371 0.000 1.332 107 I HN 0.626 nan 8.210 nan 0.000 0.458 108 I N 6.822 127.254 120.570 -0.230 0.000 2.378 108 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 108 I C -0.664 175.349 176.117 -0.174 0.000 0.992 108 I CA -0.496 60.674 61.300 -0.217 0.000 1.154 108 I CB 1.542 39.476 38.000 -0.110 0.000 1.315 108 I HN 0.681 nan 8.210 nan 0.000 0.448 109 C N 7.147 126.297 119.300 -0.250 0.000 2.529 109 C HA 0.544 5.003 4.460 -0.002 0.000 0.329 109 C C 0.450 175.563 174.990 0.205 0.000 1.194 109 C CA -0.754 58.254 59.018 -0.017 0.000 1.779 109 C CB 1.442 29.080 27.740 -0.169 0.000 2.322 109 C HN 0.732 nan 8.230 nan 0.000 0.500 110 M N 2.727 122.520 119.600 0.321 0.000 2.250 110 M HA 0.023 4.502 4.480 -0.002 0.000 0.325 110 M C 0.995 177.487 176.300 0.320 0.000 1.084 110 M CA 0.574 56.047 55.300 0.289 0.000 1.161 110 M CB 0.380 33.158 32.600 0.297 0.000 1.481 110 M HN 0.814 nan 8.290 nan 0.000 0.449 111 D N 1.442 121.967 120.400 0.209 0.000 2.078 111 D HA -0.118 4.520 4.640 -0.002 0.000 0.193 111 D C 0.120 176.462 176.300 0.069 0.000 0.990 111 D CA 1.627 55.704 54.000 0.129 0.000 0.827 111 D CB 0.171 41.021 40.800 0.084 0.000 0.975 111 D HN 0.553 nan 8.370 nan 0.000 0.451 112 D N -0.179 120.276 120.400 0.092 0.000 2.889 112 D HA 0.123 4.761 4.640 -0.002 0.000 0.243 112 D C -0.377 175.990 176.300 0.112 0.000 1.270 112 D CA -0.151 53.890 54.000 0.069 0.000 0.838 112 D CB 0.691 41.528 40.800 0.061 0.000 1.040 112 D HN -0.065 nan 8.370 nan 0.000 0.480 113 V N 1.152 121.156 119.914 0.150 0.000 3.003 113 V HA 0.065 4.184 4.120 -0.002 0.000 0.305 113 V C -0.248 175.973 176.094 0.212 0.000 1.078 113 V CA -0.785 61.661 62.300 0.243 0.000 1.083 113 V CB 0.778 32.800 31.823 0.333 0.000 1.039 113 V HN 0.312 nan 8.190 nan 0.000 0.481 114 Y N 4.312 124.714 120.300 0.171 0.000 2.805 114 Y HA 0.199 4.748 4.550 -0.001 0.000 0.331 114 Y C 1.266 177.218 175.900 0.086 0.000 1.241 114 Y CA 0.313 58.500 58.100 0.145 0.000 1.546 114 Y CB 0.706 39.307 38.460 0.235 0.000 1.248 114 Y HN 0.794 nan 8.280 nan 0.000 0.559 115 G N 4.839 113.417 108.800 -0.370 0.000 2.663 115 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.222 115 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.222 115 G C 1.589 176.120 174.900 -0.615 0.000 1.146 115 G CA 1.164 45.999 45.100 -0.442 0.000 0.764 115 G HN 1.057 nan 8.290 nan 0.000 0.608 116 G N 0.114 108.138 108.800 -1.293 0.000 2.514 116 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.217 116 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.217 116 G C 2.015 176.703 174.900 -0.352 0.000 1.198 116 G CA 2.672 47.335 45.100 -0.729 0.000 0.780 116 G HN 0.766 nan 8.290 nan 0.000 0.565 117 T N -0.255 114.127 114.554 -0.286 0.000 2.833 117 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 117 T C 2.109 176.612 174.700 -0.328 0.000 1.054 117 T CA 1.897 63.751 62.100 -0.411 0.000 1.135 117 T CB -0.440 68.116 68.868 -0.519 0.000 0.869 117 T HN 0.374 nan 8.240 nan 0.000 0.466 118 N N 1.278 119.917 118.700 -0.101 0.000 2.013 118 N HA -0.149 4.590 4.740 -0.002 0.000 0.195 118 N C 2.190 177.720 175.510 0.033 0.000 1.051 118 N CA 1.945 55.034 53.050 0.065 0.000 0.851 118 N CB -0.464 37.998 38.487 -0.042 0.000 1.044 118 N HN 0.473 nan 8.380 nan 0.000 0.422 119 R N -1.230 119.231 120.500 -0.065 0.000 2.096 119 R HA -0.249 4.089 4.340 -0.002 0.000 0.240 119 R C 2.244 178.543 176.300 -0.001 0.000 1.139 119 R CA 1.859 57.937 56.100 -0.037 0.000 0.952 119 R CB -0.703 29.556 30.300 -0.067 0.000 0.854 119 R HN 0.513 nan 8.270 nan 0.000 0.436 120 Y N 0.421 120.620 120.300 -0.168 0.000 2.181 120 Y HA -0.221 4.327 4.550 -0.003 0.000 0.288 120 Y C 1.688 177.544 175.900 -0.073 0.000 1.146 120 Y CA 1.538 59.533 58.100 -0.175 0.000 1.164 120 Y CB -0.517 37.751 38.460 -0.320 0.000 0.982 120 Y HN -0.006 nan 8.280 nan 0.000 0.515 121 F N 0.409 120.151 119.950 -0.346 0.000 2.051 121 F HA -0.088 4.437 4.527 -0.003 0.000 0.296 121 F C 2.832 178.498 175.800 -0.223 0.000 1.122 121 F CA 1.894 59.663 58.000 -0.384 0.000 1.201 121 F CB -1.138 37.744 39.000 -0.197 0.000 0.978 121 F HN -0.047 nan 8.300 nan 0.000 0.472 122 R N -0.124 120.477 120.500 0.169 0.000 2.075 122 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 122 R C 2.081 178.395 176.300 0.025 0.000 1.126 122 R CA 1.499 57.680 56.100 0.134 0.000 0.963 122 R CB -0.158 30.254 30.300 0.187 0.000 0.858 122 R HN 0.374 nan 8.270 nan 0.000 0.435 123 Q N -1.214 118.584 119.800 -0.003 0.000 2.376 123 Q HA 0.036 4.375 4.340 -0.002 0.000 0.206 123 Q C 1.484 177.468 176.000 -0.026 0.000 0.921 123 Q CA 0.593 56.388 55.803 -0.014 0.000 0.911 123 Q CB 1.085 29.824 28.738 0.002 0.000 1.032 123 Q HN 0.179 nan 8.270 nan 0.000 0.510 124 V N -0.924 118.953 119.914 -0.062 0.000 3.029 124 V HA 0.127 4.245 4.120 -0.002 0.000 0.230 124 V C 1.789 177.875 176.094 -0.012 0.000 1.254 124 V CA 1.056 63.361 62.300 0.008 0.000 1.276 124 V CB -0.053 31.877 31.823 0.177 0.000 1.080 124 V HN 0.185 nan 8.190 nan 0.000 0.495 125 A N 1.119 123.763 122.820 -0.293 0.000 1.969 125 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 125 A C 2.423 179.992 177.584 -0.024 0.000 1.169 125 A CA 2.130 54.056 52.037 -0.186 0.000 0.635 125 A CB -0.602 18.145 19.000 -0.421 0.000 0.810 125 A HN 0.681 nan 8.150 nan 0.000 0.445 126 S N -0.163 115.492 115.700 -0.075 0.000 2.423 126 S HA -0.119 4.350 4.470 -0.002 0.000 0.231 126 S C 1.388 175.935 174.600 -0.089 0.000 1.014 126 S CA 1.140 59.297 58.200 -0.071 0.000 0.965 126 S CB -0.374 62.784 63.200 -0.070 0.000 0.785 126 S HN 0.574 nan 8.310 nan 0.000 0.495 127 E N 0.185 120.291 120.200 -0.157 0.000 2.472 127 E HA 0.045 4.394 4.350 -0.002 0.000 0.200 127 E C -0.166 176.095 176.600 -0.566 0.000 1.046 127 E CA 0.553 56.727 56.400 -0.377 0.000 0.871 127 E CB -0.141 29.235 29.700 -0.541 0.000 0.806 127 E HN 0.756 nan 8.360 nan 0.000 0.533 128 F N -0.481 119.445 119.950 -0.039 0.000 2.805 128 F HA 0.281 4.807 4.527 -0.001 0.000 0.317 128 F C 1.148 176.925 175.800 -0.038 0.000 1.146 128 F CA -0.055 57.927 58.000 -0.031 0.000 1.265 128 F CB 1.310 40.289 39.000 -0.034 0.000 0.992 128 F HN -0.040 nan 8.300 nan 0.000 0.511 129 G N 1.241 110.077 108.800 0.061 0.000 2.137 129 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.237 129 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.237 129 G C -0.273 174.631 174.900 0.008 0.000 1.002 129 G CA -0.386 44.730 45.100 0.027 0.000 0.702 129 G HN 0.289 nan 8.290 nan 0.000 0.515 130 L N 0.172 121.393 121.223 -0.004 0.000 2.296 130 L HA 0.483 4.821 4.340 -0.002 0.000 0.286 130 L C 0.744 177.566 176.870 -0.079 0.000 1.023 130 L CA -0.840 53.975 54.840 -0.042 0.000 0.812 130 L CB 1.650 43.682 42.059 -0.046 0.000 1.223 130 L HN 0.079 nan 8.230 nan 0.000 0.421 131 K N 4.021 124.365 120.400 -0.093 0.000 2.349 131 K HA 0.358 4.677 4.320 -0.002 0.000 0.288 131 K C -0.665 175.817 176.600 -0.196 0.000 1.058 131 K CA -0.482 55.734 56.287 -0.119 0.000 0.953 131 K CB 0.563 33.004 32.500 -0.099 0.000 0.997 131 K HN 0.379 nan 8.250 nan 0.000 0.477 132 I N 2.937 123.361 120.570 -0.243 0.000 2.412 132 I HA 0.252 4.420 4.170 -0.002 0.000 0.296 132 I C 0.027 175.901 176.117 -0.405 0.000 0.987 132 I CA -0.579 60.466 61.300 -0.425 0.000 1.180 132 I CB 1.134 38.815 38.000 -0.532 0.000 1.340 132 I HN 0.603 nan 8.210 nan 0.000 0.455 133 S N 4.656 120.060 115.700 -0.493 0.000 2.548 133 S HA 0.735 5.204 4.470 -0.002 0.000 0.276 133 S C -1.054 173.299 174.600 -0.413 0.000 1.129 133 S CA -0.706 57.292 58.200 -0.336 0.000 0.931 133 S CB 1.422 64.527 63.200 -0.159 0.000 1.068 133 S HN 0.253 nan 8.310 nan 0.000 0.480 134 F N 1.129 121.054 119.950 -0.042 0.000 2.432 134 F HA 0.821 5.347 4.527 -0.002 0.000 0.329 134 F C 0.090 175.886 175.800 -0.007 0.000 1.076 134 F CA -0.673 57.316 58.000 -0.019 0.000 1.018 134 F CB 1.904 40.902 39.000 -0.003 0.000 1.201 134 F HN 0.494 nan 8.300 nan 0.000 0.489 135 V N 0.726 120.767 119.914 0.212 0.000 3.000 135 V HA 0.158 4.277 4.120 -0.002 0.000 0.300 135 V C -1.246 174.914 176.094 0.111 0.000 1.251 135 V CA -1.114 61.256 62.300 0.116 0.000 0.972 135 V CB 2.120 33.977 31.823 0.057 0.000 1.065 135 V HN 0.621 nan 8.190 nan 0.000 0.431 136 D N 1.982 122.430 120.400 0.080 0.000 2.342 136 D HA 0.119 4.757 4.640 -0.002 0.000 0.260 136 D C 0.700 177.035 176.300 0.059 0.000 1.278 136 D CA 0.045 54.086 54.000 0.068 0.000 0.910 136 D CB 0.949 41.779 40.800 0.049 0.000 1.079 136 D HN 0.653 nan 8.370 nan 0.000 0.496 137 C N 2.588 121.929 119.300 0.067 0.000 2.673 137 C HA 0.107 4.566 4.460 -0.002 0.000 0.274 137 C C 2.413 177.431 174.990 0.046 0.000 1.276 137 C CA -0.369 58.682 59.018 0.054 0.000 1.701 137 C CB -1.298 26.479 27.740 0.061 0.000 1.836 137 C HN 0.602 nan 8.230 nan 0.000 0.596 138 S N 0.620 116.348 115.700 0.047 0.000 2.481 138 S HA 0.037 4.506 4.470 -0.002 0.000 0.231 138 S C 0.519 175.138 174.600 0.032 0.000 0.996 138 S CA 0.955 59.180 58.200 0.041 0.000 0.942 138 S CB -0.070 63.154 63.200 0.041 0.000 0.768 138 S HN 0.687 nan 8.310 nan 0.000 0.520 139 K N 0.303 120.721 120.400 0.030 0.000 2.463 139 K HA 0.370 4.689 4.320 -0.002 0.000 0.255 139 K C -0.167 176.449 176.600 0.026 0.000 0.942 139 K CA -0.331 55.971 56.287 0.025 0.000 0.814 139 K CB 1.621 34.134 32.500 0.022 0.000 1.122 139 K HN -0.016 nan 8.250 nan 0.000 0.425 140 I N 1.835 122.421 120.570 0.025 0.000 2.353 140 I HA -0.161 4.007 4.170 -0.002 0.000 0.248 140 I C 1.826 177.960 176.117 0.028 0.000 1.119 140 I CA 1.137 62.453 61.300 0.027 0.000 1.417 140 I CB -0.175 37.842 38.000 0.029 0.000 1.078 140 I HN 0.505 nan 8.210 nan 0.000 0.421 141 K N 0.585 121.001 120.400 0.027 0.000 2.280 141 K HA -0.055 4.263 4.320 -0.002 0.000 0.202 141 K C 2.097 178.710 176.600 0.022 0.000 1.047 141 K CA 1.015 57.318 56.287 0.026 0.000 0.942 141 K CB -0.176 32.338 32.500 0.023 0.000 0.739 141 K HN 0.345 nan 8.250 nan 0.000 0.457 142 L N 0.481 121.716 121.223 0.020 0.000 2.093 142 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 142 L C 2.259 179.137 176.870 0.012 0.000 1.085 142 L CA 0.533 55.384 54.840 0.018 0.000 0.755 142 L CB -0.225 41.847 42.059 0.023 0.000 0.904 142 L HN 0.201 nan 8.230 nan 0.000 0.435 143 L N -0.272 120.959 121.223 0.015 0.000 2.056 143 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 143 L C 2.491 179.356 176.870 -0.009 0.000 1.078 143 L CA 1.637 56.480 54.840 0.004 0.000 0.749 143 L CB -0.707 41.358 42.059 0.011 0.000 0.901 143 L HN 0.170 nan 8.230 nan 0.000 0.433 144 E N 0.178 120.387 120.200 0.014 0.000 2.045 144 E HA -0.350 3.999 4.350 -0.002 0.000 0.212 144 E C 2.101 178.687 176.600 -0.024 0.000 1.039 144 E CA 1.856 58.269 56.400 0.021 0.000 0.860 144 E CB -0.751 28.982 29.700 0.053 0.000 0.776 144 E HN 0.574 nan 8.360 nan 0.000 0.467 145 A N 1.226 124.041 122.820 -0.008 0.000 1.997 145 A HA -0.210 4.108 4.320 -0.002 0.000 0.221 145 A C 2.336 179.897 177.584 -0.039 0.000 1.172 145 A CA 2.578 54.605 52.037 -0.016 0.000 0.645 145 A CB -0.585 18.413 19.000 -0.003 0.000 0.813 145 A HN 0.334 nan 8.150 nan 0.000 0.454 146 A N -0.753 122.040 122.820 -0.045 0.000 2.067 146 A HA 0.254 4.573 4.320 -0.002 0.000 0.217 146 A C 1.009 178.538 177.584 -0.092 0.000 1.156 146 A CA 0.100 52.103 52.037 -0.057 0.000 0.683 146 A CB -0.299 18.674 19.000 -0.045 0.000 0.808 146 A HN 0.429 nan 8.150 nan 0.000 0.455 147 I N 1.322 121.809 120.570 -0.139 0.000 2.683 147 I HA 0.079 4.248 4.170 -0.002 0.000 0.286 147 I C 0.066 176.077 176.117 -0.177 0.000 1.175 147 I CA 0.813 61.986 61.300 -0.212 0.000 1.429 147 I CB 0.188 37.915 38.000 -0.454 0.000 1.371 147 I HN 0.001 nan 8.210 nan 0.000 0.569 148 T N 7.506 121.979 114.554 -0.134 0.000 2.893 148 T HA 0.305 4.653 4.350 -0.002 0.000 0.291 148 T C -1.683 172.980 174.700 -0.061 0.000 1.028 148 T CA -1.112 60.938 62.100 -0.083 0.000 0.995 148 T CB 2.211 71.038 68.868 -0.068 0.000 1.051 148 T HN 0.327 nan 8.240 nan 0.000 0.470 149 P HA -0.097 nan 4.420 nan 0.000 0.219 149 P C 0.580 177.875 177.300 -0.009 0.000 1.145 149 P CA 1.170 64.265 63.100 -0.008 0.000 0.813 149 P CB 0.279 31.977 31.700 -0.002 0.000 0.771 150 E N -2.688 117.498 120.200 -0.022 0.000 2.481 150 E HA 0.057 4.406 4.350 -0.002 0.000 0.198 150 E C 0.098 176.680 176.600 -0.030 0.000 1.027 150 E CA 0.110 56.497 56.400 -0.021 0.000 0.900 150 E CB -0.433 29.251 29.700 -0.026 0.000 0.993 150 E HN 0.079 nan 8.360 nan 0.000 0.482 151 T N 1.204 115.733 114.554 -0.041 0.000 2.831 151 T HA 0.041 4.390 4.350 -0.002 0.000 0.291 151 T C 0.823 175.513 174.700 -0.016 0.000 0.981 151 T CA 0.470 62.541 62.100 -0.048 0.000 1.174 151 T CB 0.609 69.434 68.868 -0.071 0.000 0.929 151 T HN -0.089 nan 8.240 nan 0.000 0.532 152 K N 1.465 121.858 120.400 -0.012 0.000 2.464 152 K HA 0.422 4.741 4.320 -0.002 0.000 0.206 152 K C -0.537 176.085 176.600 0.037 0.000 1.186 152 K CA -0.122 56.175 56.287 0.017 0.000 0.990 152 K CB 0.622 33.132 32.500 0.017 0.000 1.003 152 K HN 0.438 nan 8.250 nan 0.000 0.562 153 L N 0.034 121.269 121.223 0.021 0.000 2.482 153 L HA 0.545 4.883 4.340 -0.002 0.000 0.263 153 L C -1.820 175.071 176.870 0.035 0.000 0.957 153 L CA -0.780 54.093 54.840 0.056 0.000 0.836 153 L CB 2.253 44.369 42.059 0.095 0.000 1.324 153 L HN -0.245 nan 8.230 nan 0.000 0.406 154 V N 4.113 124.065 119.914 0.064 0.000 2.483 154 V HA 0.402 4.521 4.120 -0.002 0.000 0.297 154 V C -1.271 174.899 176.094 0.126 0.000 1.027 154 V CA -0.423 61.914 62.300 0.061 0.000 0.855 154 V CB 1.933 33.765 31.823 0.014 0.000 0.995 154 V HN 0.786 nan 8.190 nan 0.000 0.424 155 W N 7.329 128.634 121.300 0.009 0.000 2.294 155 W HA 0.713 5.373 4.660 -0.000 0.000 0.314 155 W C -1.598 174.986 176.519 0.107 0.000 1.044 155 W CA -0.691 56.711 57.345 0.095 0.000 1.284 155 W CB 1.539 31.112 29.460 0.188 0.000 1.231 155 W HN 0.401 nan 8.180 nan 0.000 0.419 156 I N 3.965 124.511 120.570 -0.040 0.000 2.740 156 I HA 0.316 4.485 4.170 -0.002 0.000 0.303 156 I C -0.551 175.578 176.117 0.021 0.000 1.044 156 I CA -0.544 60.790 61.300 0.057 0.000 1.064 156 I CB 2.492 40.495 38.000 0.004 0.000 1.249 156 I HN 0.400 nan 8.210 nan 0.000 0.433 157 E N 2.892 123.176 120.200 0.142 0.000 2.274 157 E HA 0.583 4.931 4.350 -0.002 0.000 0.269 157 E C -1.607 175.069 176.600 0.127 0.000 0.891 157 E CA -0.463 56.039 56.400 0.171 0.000 0.784 157 E CB 1.644 31.535 29.700 0.319 0.000 1.225 157 E HN 0.553 nan 8.360 nan 0.000 0.412 158 T N 4.211 118.830 114.554 0.109 0.000 3.041 158 T HA 0.455 4.804 4.350 -0.002 0.000 0.321 158 T C -2.862 171.894 174.700 0.094 0.000 1.184 158 T CA -1.518 60.630 62.100 0.079 0.000 1.050 158 T CB 1.495 70.395 68.868 0.054 0.000 1.159 158 T HN 0.239 nan 8.240 nan 0.000 0.469 159 P HA 0.204 nan 4.420 nan 0.000 0.269 159 P C 0.128 177.415 177.300 -0.021 0.000 1.215 159 P CA -0.121 62.992 63.100 0.021 0.000 0.780 159 P CB 0.281 31.976 31.700 -0.008 0.000 0.898 160 T N -0.434 114.117 114.554 -0.005 0.000 2.802 160 T HA 0.196 4.545 4.350 -0.002 0.000 0.305 160 T C 0.065 174.668 174.700 -0.160 0.000 1.053 160 T CA -0.427 61.649 62.100 -0.041 0.000 1.058 160 T CB 0.116 69.001 68.868 0.028 0.000 0.988 160 T HN 0.417 nan 8.240 nan 0.000 0.539 161 N N 1.902 120.464 118.700 -0.230 0.000 2.354 161 N HA 0.472 5.210 4.740 -0.002 0.000 0.287 161 N C -2.000 173.462 175.510 -0.081 0.000 1.016 161 N CA -2.263 50.620 53.050 -0.278 0.000 0.871 161 N CB 2.041 40.122 38.487 -0.676 0.000 1.299 161 N HN 0.443 nan 8.380 nan 0.000 0.482 162 P HA 0.152 nan 4.420 nan 0.000 0.272 162 P C 0.453 177.749 177.300 -0.006 0.000 1.276 162 P CA 0.275 63.352 63.100 -0.037 0.000 0.871 162 P CB 0.304 31.990 31.700 -0.023 0.000 1.313 163 T N -3.852 110.711 114.554 0.015 0.000 3.085 163 T HA -0.019 4.329 4.350 -0.002 0.000 0.263 163 T C 1.089 175.845 174.700 0.094 0.000 1.127 163 T CA 0.419 62.553 62.100 0.057 0.000 1.103 163 T CB -0.625 68.285 68.868 0.069 0.000 0.921 163 T HN 0.024 nan 8.240 nan 0.000 0.510 164 Q N 0.200 120.042 119.800 0.069 0.000 2.502 164 Q HA -0.143 4.196 4.340 -0.002 0.000 0.273 164 Q C -0.518 175.592 176.000 0.183 0.000 1.127 164 Q CA 0.554 56.420 55.803 0.106 0.000 0.952 164 Q CB -1.768 27.069 28.738 0.165 0.000 1.333 164 Q HN 0.623 nan 8.270 nan 0.000 0.494 165 K N -0.140 120.337 120.400 0.127 0.000 2.401 165 K HA 0.289 4.608 4.320 -0.002 0.000 0.278 165 K C -0.258 176.416 176.600 0.123 0.000 1.018 165 K CA 0.093 56.460 56.287 0.133 0.000 0.981 165 K CB 0.880 33.429 32.500 0.082 0.000 0.933 165 K HN 0.001 nan 8.250 nan 0.000 0.477 166 V N 5.012 125.017 119.914 0.151 0.000 2.472 166 V HA 0.303 4.422 4.120 -0.002 0.000 0.290 166 V C -0.086 176.048 176.094 0.067 0.000 1.037 166 V CA -0.794 61.563 62.300 0.094 0.000 0.908 166 V CB 1.327 33.203 31.823 0.089 0.000 0.985 166 V HN 0.539 nan 8.190 nan 0.000 0.454 167 I N 3.338 123.936 120.570 0.047 0.000 2.378 167 I HA 0.305 4.473 4.170 -0.002 0.000 0.291 167 I C 0.088 176.215 176.117 0.017 0.000 0.992 167 I CA -0.210 61.111 61.300 0.036 0.000 1.154 167 I CB 1.593 39.617 38.000 0.040 0.000 1.315 167 I HN 0.541 nan 8.210 nan 0.000 0.448 168 D N 6.709 127.116 120.400 0.012 0.000 2.367 168 D HA 0.096 4.735 4.640 -0.002 0.000 0.255 168 D C 1.096 177.385 176.300 -0.018 0.000 1.300 168 D CA 0.506 54.505 54.000 -0.001 0.000 0.959 168 D CB 0.547 41.350 40.800 0.005 0.000 1.064 168 D HN 0.434 nan 8.370 nan 0.000 0.509 169 I N 2.673 123.227 120.570 -0.025 0.000 2.179 169 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 169 I C 2.262 178.325 176.117 -0.089 0.000 1.088 169 I CA 0.895 62.166 61.300 -0.048 0.000 1.357 169 I CB -0.037 37.941 38.000 -0.036 0.000 1.051 169 I HN 0.482 nan 8.210 nan 0.000 0.409 170 E N 0.970 121.116 120.200 -0.090 0.000 2.077 170 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 170 E C 2.260 178.726 176.600 -0.223 0.000 0.989 170 E CA 1.341 57.640 56.400 -0.169 0.000 0.800 170 E CB -0.260 29.384 29.700 -0.093 0.000 0.746 170 E HN 0.485 nan 8.360 nan 0.000 0.452 171 G N 0.665 109.419 108.800 -0.077 0.000 2.491 171 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.218 171 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.218 171 G C 1.730 176.605 174.900 -0.041 0.000 1.180 171 G CA 1.111 46.207 45.100 -0.007 0.000 0.774 171 G HN 0.444 nan 8.290 nan 0.000 0.562 172 C N 1.008 120.267 119.300 -0.068 0.000 2.419 172 C HA 0.211 4.669 4.460 -0.002 0.000 0.281 172 C C 3.502 178.391 174.990 -0.168 0.000 1.336 172 C CA 0.560 59.531 59.018 -0.079 0.000 1.770 172 C CB -1.054 26.646 27.740 -0.067 0.000 1.929 172 C HN 0.585 nan 8.230 nan 0.000 0.509 173 A N 0.178 122.839 122.820 -0.265 0.000 1.902 173 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 173 A C 1.716 179.065 177.584 -0.392 0.000 1.181 173 A CA 1.737 53.499 52.037 -0.457 0.000 0.623 173 A CB -0.892 17.883 19.000 -0.375 0.000 0.818 173 A HN 0.779 nan 8.150 nan 0.000 0.443 174 H N -0.640 118.381 119.070 -0.081 0.000 2.333 174 H HA -0.037 4.518 4.556 -0.002 0.000 0.302 174 H C 2.015 177.338 175.328 -0.008 0.000 1.075 174 H CA 1.062 57.105 56.048 -0.009 0.000 1.348 174 H CB -0.028 29.739 29.762 0.009 0.000 1.393 174 H HN 0.336 nan 8.280 nan 0.000 0.509 175 I N 0.378 121.012 120.570 0.107 0.000 2.118 175 I HA -0.246 3.923 4.170 -0.002 0.000 0.241 175 I C 2.360 178.566 176.117 0.149 0.000 1.070 175 I CA 1.176 62.541 61.300 0.109 0.000 1.327 175 I CB -0.997 37.051 38.000 0.080 0.000 1.034 175 I HN 0.168 nan 8.210 nan 0.000 0.405 176 V N 0.401 120.331 119.914 0.028 0.000 2.453 176 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 176 V C 2.496 178.670 176.094 0.133 0.000 1.048 176 V CA 1.578 63.903 62.300 0.041 0.000 1.049 176 V CB -0.818 30.941 31.823 -0.107 0.000 0.672 176 V HN 0.400 nan 8.190 nan 0.000 0.457 177 H N -0.165 118.964 119.070 0.098 0.000 2.529 177 H HA 0.039 4.594 4.556 -0.002 0.000 0.277 177 H C 2.158 177.510 175.328 0.041 0.000 0.999 177 H CA 0.564 56.656 56.048 0.072 0.000 1.256 177 H CB -0.055 29.745 29.762 0.065 0.000 1.402 177 H HN 0.381 nan 8.280 nan 0.000 0.566 178 K N 0.071 120.531 120.400 0.099 0.000 2.442 178 K HA -0.061 4.257 4.320 -0.002 0.000 0.198 178 K C 0.637 177.098 176.600 -0.232 0.000 1.042 178 K CA 0.629 56.851 56.287 -0.108 0.000 0.958 178 K CB 0.212 32.560 32.500 -0.253 0.000 0.766 178 K HN 0.450 nan 8.250 nan 0.000 0.474 179 H N -0.619 118.493 119.070 0.071 0.000 2.487 179 H HA 0.171 4.726 4.556 -0.002 0.000 0.290 179 H C 1.068 176.425 175.328 0.049 0.000 1.081 179 H CA 0.347 56.424 56.048 0.049 0.000 1.116 179 H CB 0.326 30.111 29.762 0.037 0.000 1.560 179 H HN 0.321 nan 8.280 nan 0.000 0.548 180 G N 2.152 111.028 108.800 0.126 0.000 2.574 180 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.282 180 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.282 180 G C 0.130 175.105 174.900 0.126 0.000 1.257 180 G CA 0.546 45.704 45.100 0.095 0.000 0.956 180 G HN 0.481 nan 8.290 nan 0.000 0.560 181 D N 0.175 120.632 120.400 0.094 0.000 3.088 181 D HA 0.488 5.126 4.640 -0.002 0.000 0.310 181 D C 0.291 176.640 176.300 0.081 0.000 1.351 181 D CA -0.073 53.968 54.000 0.070 0.000 0.921 181 D CB -0.490 40.339 40.800 0.048 0.000 1.045 181 D HN 0.864 nan 8.370 nan 0.000 0.504 182 I N -1.224 119.416 120.570 0.118 0.000 2.569 182 I HA 0.535 4.703 4.170 -0.002 0.000 0.296 182 I C -1.087 175.118 176.117 0.146 0.000 1.028 182 I CA -1.102 60.266 61.300 0.113 0.000 1.082 182 I CB 1.724 39.780 38.000 0.093 0.000 1.264 182 I HN -0.101 nan 8.210 nan 0.000 0.429 183 I N 6.657 127.295 120.570 0.114 0.000 2.342 183 I HA 0.264 4.432 4.170 -0.002 0.000 0.291 183 I C -0.661 175.513 176.117 0.095 0.000 1.010 183 I CA -0.598 60.774 61.300 0.120 0.000 1.308 183 I CB 1.524 39.589 38.000 0.108 0.000 1.400 183 I HN 0.481 nan 8.210 nan 0.000 0.488 184 L N 8.598 129.876 121.223 0.092 0.000 2.265 184 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 184 L C -0.502 176.342 176.870 -0.045 0.000 1.033 184 L CA -0.203 54.639 54.840 0.003 0.000 0.814 184 L CB 1.242 43.265 42.059 -0.060 0.000 1.203 184 L HN 0.279 nan 8.230 nan 0.000 0.423 185 V N 6.009 125.844 119.914 -0.132 0.000 2.427 185 V HA 0.499 4.618 4.120 -0.002 0.000 0.286 185 V C -0.305 175.524 176.094 -0.441 0.000 1.034 185 V CA -0.636 61.467 62.300 -0.329 0.000 0.893 185 V CB 1.832 33.300 31.823 -0.591 0.000 0.982 185 V HN 0.483 nan 8.190 nan 0.000 0.452 186 V N 3.655 123.342 119.914 -0.378 0.000 2.409 186 V HA 0.337 4.456 4.120 -0.002 0.000 0.291 186 V C -0.251 175.621 176.094 -0.370 0.000 1.020 186 V CA -0.631 61.474 62.300 -0.325 0.000 0.848 186 V CB 1.880 33.598 31.823 -0.175 0.000 0.990 186 V HN 0.886 nan 8.190 nan 0.000 0.430 187 D N 3.962 124.171 120.400 -0.317 0.000 2.374 187 D HA 0.081 4.719 4.640 -0.002 0.000 0.240 187 D C 0.544 176.790 176.300 -0.090 0.000 1.229 187 D CA 0.132 54.033 54.000 -0.164 0.000 0.895 187 D CB 0.584 41.465 40.800 0.135 0.000 1.046 187 D HN 0.518 nan 8.370 nan 0.000 0.498 188 N N 1.952 120.468 118.700 -0.308 0.000 2.276 188 N HA 0.017 4.755 4.740 -0.002 0.000 0.212 188 N C 1.095 176.571 175.510 -0.056 0.000 1.127 188 N CA 0.013 52.928 53.050 -0.224 0.000 0.834 188 N CB 0.340 38.572 38.487 -0.424 0.000 1.014 188 N HN 0.223 nan 8.380 nan 0.000 0.491 189 T N -0.487 114.033 114.554 -0.056 0.000 2.721 189 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 189 T C 0.757 175.385 174.700 -0.120 0.000 1.038 189 T CA 1.444 63.486 62.100 -0.097 0.000 1.145 189 T CB -0.293 68.285 68.868 -0.484 0.000 0.858 189 T HN 0.314 nan 8.240 nan 0.000 0.459 190 F N -0.576 119.511 119.950 0.229 0.000 2.727 190 F HA 0.364 4.889 4.527 -0.003 0.000 0.302 190 F C 1.935 177.922 175.800 0.312 0.000 1.097 190 F CA -0.105 58.087 58.000 0.319 0.000 1.330 190 F CB -0.040 39.083 39.000 0.205 0.000 1.084 190 F HN 0.047 nan 8.300 nan 0.000 0.578 191 M N -0.819 119.008 119.600 0.379 0.000 2.800 191 M HA 0.191 4.669 4.480 -0.002 0.000 0.257 191 M C 0.705 177.181 176.300 0.294 0.000 1.309 191 M CA 0.799 56.278 55.300 0.298 0.000 1.202 191 M CB -0.499 32.253 32.600 0.254 0.000 1.273 191 M HN 0.116 nan 8.290 nan 0.000 0.528 192 S N 0.956 116.869 115.700 0.355 0.000 3.423 192 S HA -0.056 4.412 4.470 -0.002 0.000 0.847 192 S C -2.211 172.590 174.600 0.336 0.000 1.172 192 S CA 0.061 58.473 58.200 0.353 0.000 0.998 192 S CB -1.487 61.807 63.200 0.157 0.000 0.656 192 S HN 0.229 nan 8.310 nan 0.000 0.293 193 P HA -0.035 nan 4.420 nan 0.000 0.230 193 P C 1.284 178.789 177.300 0.341 0.000 1.158 193 P CA 1.429 64.749 63.100 0.367 0.000 0.769 193 P CB -0.277 31.639 31.700 0.360 0.000 0.807 194 Y N -0.105 120.125 120.300 -0.117 0.000 2.207 194 Y HA -0.145 4.403 4.550 -0.002 0.000 0.287 194 Y C 1.857 177.539 175.900 -0.364 0.000 1.156 194 Y CA 1.783 59.428 58.100 -0.758 0.000 1.182 194 Y CB -0.622 37.184 38.460 -1.090 0.000 0.979 194 Y HN -0.167 nan 8.280 nan 0.000 0.521 195 F N -1.381 118.588 119.950 0.031 0.000 2.694 195 F HA 0.196 4.722 4.527 -0.002 0.000 0.292 195 F C 0.655 176.481 175.800 0.043 0.000 1.121 195 F CA -0.005 57.933 58.000 -0.104 0.000 1.352 195 F CB 0.535 39.454 39.000 -0.135 0.000 1.107 195 F HN -0.159 nan 8.300 nan 0.000 0.597 196 Q N 0.652 120.674 119.800 0.370 0.000 2.268 196 Q HA 0.387 4.725 4.340 -0.002 0.000 0.266 196 Q C -1.121 175.023 176.000 0.240 0.000 1.006 196 Q CA -0.630 55.354 55.803 0.302 0.000 0.824 196 Q CB 1.691 30.545 28.738 0.193 0.000 1.306 196 Q HN 0.130 nan 8.270 nan 0.000 0.424 197 R N 4.757 125.358 120.500 0.167 0.000 2.396 197 R HA 0.259 4.597 4.340 -0.002 0.000 0.292 197 R C -2.074 174.234 176.300 0.013 0.000 1.240 197 R CA -1.734 54.362 56.100 -0.006 0.000 1.270 197 R CB 1.137 31.268 30.300 -0.280 0.000 1.108 197 R HN 0.456 nan 8.270 nan 0.000 0.573 198 P HA -0.177 nan 4.420 nan 0.000 0.218 198 P C 0.950 178.243 177.300 -0.012 0.000 1.148 198 P CA 1.167 64.262 63.100 -0.010 0.000 0.822 198 P CB 0.287 31.961 31.700 -0.044 0.000 0.784 199 L N -1.019 120.197 121.223 -0.012 0.000 2.056 199 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 199 L C 2.423 179.289 176.870 -0.007 0.000 1.078 199 L CA 1.534 56.371 54.840 -0.005 0.000 0.749 199 L CB -1.271 40.785 42.059 -0.006 0.000 0.901 199 L HN -0.059 nan 8.230 nan 0.000 0.433 200 A N -0.321 122.485 122.820 -0.024 0.000 2.125 200 A HA -0.066 4.252 4.320 -0.002 0.000 0.219 200 A C 2.134 179.726 177.584 0.012 0.000 1.156 200 A CA 1.146 53.176 52.037 -0.011 0.000 0.671 200 A CB -0.457 18.527 19.000 -0.027 0.000 0.794 200 A HN 0.421 nan 8.150 nan 0.000 0.459 201 L N -2.318 118.908 121.223 0.006 0.000 2.554 201 L HA 0.266 4.605 4.340 -0.002 0.000 0.225 201 L C 1.649 178.502 176.870 -0.029 0.000 1.104 201 L CA 0.670 55.507 54.840 -0.004 0.000 0.866 201 L CB 0.267 42.323 42.059 -0.005 0.000 1.047 201 L HN 0.536 nan 8.230 nan 0.000 0.468 202 G N -0.427 108.373 108.800 -0.000 0.000 2.205 202 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.180 202 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.180 202 G C 0.386 175.342 174.900 0.093 0.000 1.004 202 G CA -0.197 44.927 45.100 0.040 0.000 0.670 202 G HN 0.372 nan 8.290 nan 0.000 0.496 203 A N 0.360 123.196 122.820 0.026 0.000 2.466 203 A HA 0.524 4.842 4.320 -0.002 0.000 0.238 203 A C 1.207 178.838 177.584 0.078 0.000 1.074 203 A CA 0.944 52.995 52.037 0.024 0.000 0.774 203 A CB 0.306 19.284 19.000 -0.037 0.000 1.015 203 A HN 0.182 nan 8.150 nan 0.000 0.498 204 D N 0.083 120.541 120.400 0.096 0.000 2.213 204 D HA 0.121 4.759 4.640 -0.002 0.000 0.205 204 D C 0.269 176.604 176.300 0.059 0.000 0.961 204 D CA 1.314 55.369 54.000 0.092 0.000 0.853 204 D CB 0.176 41.047 40.800 0.118 0.000 0.967 204 D HN 0.500 nan 8.370 nan 0.000 0.496 205 I N -0.141 120.441 120.570 0.020 0.000 2.647 205 I HA 0.138 4.306 4.170 -0.002 0.000 0.295 205 I C -0.612 175.464 176.117 -0.069 0.000 1.078 205 I CA -0.638 60.664 61.300 0.003 0.000 1.048 205 I CB 2.656 40.659 38.000 0.005 0.000 1.239 205 I HN -0.281 nan 8.210 nan 0.000 0.421 206 S N 7.299 122.971 115.700 -0.047 0.000 2.669 206 S HA 0.510 4.978 4.470 -0.002 0.000 0.315 206 S C -0.670 173.830 174.600 -0.167 0.000 1.106 206 S CA -0.642 57.482 58.200 -0.127 0.000 1.107 206 S CB 0.720 63.900 63.200 -0.033 0.000 0.990 206 S HN 0.552 nan 8.310 nan 0.000 0.471 207 M N 5.267 124.674 119.600 -0.322 0.000 2.423 207 M HA 0.529 5.008 4.480 -0.002 0.000 0.335 207 M C -2.104 173.932 176.300 -0.439 0.000 1.177 207 M CA -0.346 54.830 55.300 -0.206 0.000 1.038 207 M CB 1.173 33.670 32.600 -0.171 0.000 1.641 207 M HN 0.744 nan 8.290 nan 0.000 0.455 208 Y N 0.567 120.920 120.300 0.087 0.000 2.512 208 Y HA 0.333 4.881 4.550 -0.002 0.000 0.348 208 Y C 0.105 176.040 175.900 0.059 0.000 0.990 208 Y CA -0.678 57.457 58.100 0.059 0.000 1.033 208 Y CB 2.049 40.542 38.460 0.055 0.000 1.259 208 Y HN 0.659 nan 8.280 nan 0.000 0.461 209 S N 1.625 117.409 115.700 0.140 0.000 2.473 209 S HA 0.471 4.940 4.470 -0.002 0.000 0.312 209 S C 0.888 175.515 174.600 0.045 0.000 1.087 209 S CA -0.032 58.199 58.200 0.052 0.000 1.077 209 S CB 0.040 63.182 63.200 -0.097 0.000 1.065 209 S HN 0.854 nan 8.310 nan 0.000 0.510 210 A N 4.222 127.092 122.820 0.084 0.000 2.067 210 A HA 0.002 4.321 4.320 -0.002 0.000 0.219 210 A C 2.115 179.700 177.584 0.001 0.000 1.158 210 A CA 1.814 53.875 52.037 0.039 0.000 0.661 210 A CB -1.144 17.873 19.000 0.029 0.000 0.801 210 A HN 0.757 nan 8.150 nan 0.000 0.452 211 T N 0.116 114.662 114.554 -0.013 0.000 2.755 211 T HA -0.231 4.118 4.350 -0.002 0.000 0.266 211 T C 1.645 176.288 174.700 -0.094 0.000 1.041 211 T CA 2.179 64.254 62.100 -0.043 0.000 1.147 211 T CB -0.186 68.653 68.868 -0.048 0.000 0.847 211 T HN 0.538 nan 8.240 nan 0.000 0.478 212 K N -0.273 120.041 120.400 -0.142 0.000 2.849 212 K HA 0.297 4.616 4.320 -0.002 0.000 0.175 212 K C 1.770 178.262 176.600 -0.180 0.000 1.113 212 K CA 0.668 56.804 56.287 -0.251 0.000 1.286 212 K CB -0.724 31.535 32.500 -0.401 0.000 1.776 212 K HN 0.243 nan 8.250 nan 0.000 0.472 213 Y N 0.428 120.675 120.300 -0.088 0.000 2.243 213 Y HA -0.125 4.424 4.550 -0.002 0.000 0.293 213 Y C 2.184 178.084 175.900 0.000 0.000 1.124 213 Y CA 0.435 58.506 58.100 -0.048 0.000 1.159 213 Y CB 0.090 38.536 38.460 -0.024 0.000 1.008 213 Y HN 0.082 nan 8.280 nan 0.000 0.527 214 M N 0.082 119.770 119.600 0.147 0.000 2.088 214 M HA -0.333 4.146 4.480 -0.002 0.000 0.256 214 M C 1.895 178.245 176.300 0.084 0.000 1.071 214 M CA 1.738 57.072 55.300 0.056 0.000 1.097 214 M CB -1.313 31.255 32.600 -0.054 0.000 1.315 214 M HN 0.426 nan 8.290 nan 0.000 0.406 215 N N -0.693 118.060 118.700 0.087 0.000 2.305 215 N HA -0.067 4.672 4.740 -0.002 0.000 0.179 215 N C 1.418 177.095 175.510 0.277 0.000 1.019 215 N CA 1.208 54.340 53.050 0.138 0.000 0.869 215 N CB 0.355 38.894 38.487 0.086 0.000 1.000 215 N HN 0.442 nan 8.380 nan 0.000 0.431 216 G N 0.593 109.476 108.800 0.139 0.000 2.205 216 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.269 216 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.269 216 G C 0.490 175.331 174.900 -0.098 0.000 0.977 216 G CA 0.951 46.081 45.100 0.049 0.000 0.652 216 G HN 0.657 nan 8.290 nan 0.000 0.539 217 H N -0.704 118.394 119.070 0.047 0.000 2.755 217 H HA 0.327 4.882 4.556 -0.002 0.000 0.273 217 H C 1.494 176.773 175.328 -0.080 0.000 1.055 217 H CA 0.514 56.635 56.048 0.122 0.000 1.191 217 H CB 0.697 30.618 29.762 0.265 0.000 1.536 217 H HN 0.367 nan 8.280 nan 0.000 0.529 218 S N 1.623 117.274 115.700 -0.082 0.000 3.635 218 S HA -0.151 4.318 4.470 -0.002 0.000 0.328 218 S C 0.322 174.902 174.600 -0.033 0.000 1.135 218 S CA 1.246 59.362 58.200 -0.141 0.000 0.942 218 S CB -0.945 62.061 63.200 -0.324 0.000 0.930 218 S HN 0.844 nan 8.310 nan 0.000 0.512 219 D N -1.537 118.881 120.400 0.030 0.000 2.615 219 D HA 0.365 5.003 4.640 -0.002 0.000 0.274 219 D C -0.239 176.085 176.300 0.039 0.000 1.512 219 D CA -0.082 53.946 54.000 0.046 0.000 0.803 219 D CB -0.041 40.811 40.800 0.087 0.000 1.182 219 D HN 0.265 nan 8.370 nan 0.000 0.473 220 V N 0.673 120.604 119.914 0.030 0.000 2.686 220 V HA 0.480 4.598 4.120 -0.002 0.000 0.306 220 V C -0.373 175.731 176.094 0.017 0.000 1.065 220 V CA -0.954 61.361 62.300 0.026 0.000 0.894 220 V CB 2.389 34.229 31.823 0.029 0.000 1.004 220 V HN 0.010 nan 8.190 nan 0.000 0.424 221 V N 5.621 125.548 119.914 0.021 0.000 2.394 221 V HA 0.785 4.904 4.120 -0.002 0.000 0.282 221 V C -0.193 175.925 176.094 0.040 0.000 1.031 221 V CA -0.299 62.016 62.300 0.025 0.000 0.881 221 V CB 1.336 33.175 31.823 0.027 0.000 0.982 221 V HN 0.942 nan 8.190 nan 0.000 0.451 222 M N 4.674 124.305 119.600 0.052 0.000 2.366 222 M HA 0.646 5.125 4.480 -0.002 0.000 0.287 222 M C -0.645 175.720 176.300 0.109 0.000 1.083 222 M CA 0.059 55.405 55.300 0.076 0.000 0.934 222 M CB 1.659 34.290 32.600 0.052 0.000 1.852 222 M HN 0.717 nan 8.290 nan 0.000 0.502 223 G N 4.048 112.953 108.800 0.175 0.000 2.441 223 G HA2 0.868 4.826 3.960 -0.002 0.000 0.334 223 G HA3 0.868 4.826 3.960 -0.002 0.000 0.334 223 G C -1.815 173.278 174.900 0.321 0.000 1.161 223 G CA -0.770 44.479 45.100 0.248 0.000 0.935 223 G HN 0.805 nan 8.290 nan 0.000 0.488 224 L N 0.529 121.969 121.223 0.361 0.000 2.493 224 L HA 0.484 4.822 4.340 -0.002 0.000 0.265 224 L C -0.984 176.137 176.870 0.418 0.000 0.954 224 L CA -0.974 54.075 54.840 0.350 0.000 0.844 224 L CB 2.639 44.851 42.059 0.253 0.000 1.302 224 L HN 0.261 nan 8.230 nan 0.000 0.405 225 V N 1.419 121.569 119.914 0.394 0.000 2.443 225 V HA 0.476 4.594 4.120 -0.002 0.000 0.293 225 V C -0.264 175.993 176.094 0.272 0.000 1.021 225 V CA -0.373 62.133 62.300 0.342 0.000 0.848 225 V CB 1.894 33.980 31.823 0.438 0.000 0.998 225 V HN 0.777 nan 8.190 nan 0.000 0.424 226 S N 3.088 118.924 115.700 0.228 0.000 2.501 226 S HA 0.851 5.320 4.470 -0.002 0.000 0.301 226 S C -0.655 174.034 174.600 0.148 0.000 1.096 226 S CA -0.523 57.785 58.200 0.181 0.000 1.063 226 S CB 2.047 65.353 63.200 0.176 0.000 1.042 226 S HN 0.602 nan 8.310 nan 0.000 0.494 227 V N 2.613 122.618 119.914 0.151 0.000 3.178 227 V HA 0.510 4.629 4.120 -0.002 0.000 0.302 227 V C -0.877 175.308 176.094 0.152 0.000 1.262 227 V CA -0.568 61.827 62.300 0.158 0.000 1.030 227 V CB 2.556 34.507 31.823 0.213 0.000 1.074 227 V HN 0.869 nan 8.190 nan 0.000 0.438 228 N N 0.627 119.407 118.700 0.133 0.000 2.672 228 N HA 0.127 4.865 4.740 -0.002 0.000 0.229 228 N C 0.591 176.210 175.510 0.181 0.000 1.043 228 N CA 0.777 53.888 53.050 0.102 0.000 0.932 228 N CB 0.126 38.631 38.487 0.031 0.000 1.500 228 N HN 0.682 nan 8.380 nan 0.000 0.445 229 C N 3.160 122.545 119.300 0.141 0.000 2.523 229 C HA -0.028 4.430 4.460 -0.002 0.000 0.406 229 C C 2.216 177.314 174.990 0.181 0.000 1.449 229 C CA 0.000 59.094 59.018 0.127 0.000 1.588 229 C CB -0.279 27.510 27.740 0.082 0.000 2.514 229 C HN 0.424 nan 8.230 nan 0.000 0.606 230 E N 2.875 123.174 120.200 0.165 0.000 2.023 230 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 230 E C 2.277 178.930 176.600 0.088 0.000 1.003 230 E CA 2.619 59.115 56.400 0.159 0.000 0.809 230 E CB -0.119 29.655 29.700 0.124 0.000 0.755 230 E HN 0.951 nan 8.360 nan 0.000 0.449 231 S N 0.003 115.738 115.700 0.058 0.000 2.368 231 S HA -0.167 4.301 4.470 -0.002 0.000 0.225 231 S C 2.043 176.660 174.600 0.028 0.000 1.030 231 S CA 1.168 59.381 58.200 0.023 0.000 0.999 231 S CB -0.642 62.566 63.200 0.015 0.000 0.844 231 S HN 0.300 nan 8.310 nan 0.000 0.459 232 L N 1.960 123.222 121.223 0.065 0.000 2.083 232 L HA -0.046 4.293 4.340 -0.002 0.000 0.209 232 L C 2.411 179.344 176.870 0.106 0.000 1.083 232 L CA 2.334 57.225 54.840 0.086 0.000 0.752 232 L CB -1.301 40.820 42.059 0.102 0.000 0.899 232 L HN 0.550 nan 8.230 nan 0.000 0.433 233 H N -0.378 118.689 119.070 -0.006 0.000 2.293 233 H HA -0.139 4.416 4.556 -0.002 0.000 0.300 233 H C 2.054 177.328 175.328 -0.090 0.000 1.082 233 H CA 2.237 58.231 56.048 -0.089 0.000 1.308 233 H CB -0.188 29.360 29.762 -0.357 0.000 1.375 233 H HN 0.356 nan 8.280 nan 0.000 0.495 234 N N 0.442 118.985 118.700 -0.262 0.000 2.104 234 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 234 N C 2.119 177.551 175.510 -0.130 0.000 1.024 234 N CA 1.285 54.164 53.050 -0.284 0.000 0.853 234 N CB -0.319 38.078 38.487 -0.149 0.000 1.008 234 N HN 0.396 nan 8.380 nan 0.000 0.424 235 R N 0.135 120.605 120.500 -0.050 0.000 2.080 235 R HA -0.060 4.278 4.340 -0.002 0.000 0.236 235 R C 1.994 178.361 176.300 0.111 0.000 1.137 235 R CA 0.860 56.975 56.100 0.025 0.000 0.943 235 R CB -0.496 29.822 30.300 0.030 0.000 0.846 235 R HN 0.082 nan 8.270 nan 0.000 0.431 236 L N 0.807 122.085 121.223 0.091 0.000 2.013 236 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 236 L C 2.392 179.344 176.870 0.137 0.000 1.073 236 L CA 1.784 56.717 54.840 0.155 0.000 0.753 236 L CB -0.729 41.444 42.059 0.190 0.000 0.890 236 L HN 0.057 nan 8.230 nan 0.000 0.432 237 R N -1.178 119.312 120.500 -0.016 0.000 2.096 237 R HA -0.211 4.127 4.340 -0.002 0.000 0.235 237 R C 2.263 178.595 176.300 0.054 0.000 1.127 237 R CA 1.379 57.450 56.100 -0.049 0.000 0.968 237 R CB -0.835 29.304 30.300 -0.269 0.000 0.861 237 R HN 0.306 nan 8.270 nan 0.000 0.440 238 F N 0.292 120.210 119.950 -0.054 0.000 2.134 238 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 238 F C 1.564 177.375 175.800 0.018 0.000 1.097 238 F CA 1.587 59.575 58.000 -0.019 0.000 1.264 238 F CB -0.128 38.858 39.000 -0.023 0.000 1.001 238 F HN 0.006 nan 8.300 nan 0.000 0.479 239 L N -0.194 121.131 121.223 0.170 0.000 2.141 239 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 239 L C 2.580 179.492 176.870 0.069 0.000 1.094 239 L CA 1.264 56.151 54.840 0.078 0.000 0.763 239 L CB -0.955 41.204 42.059 0.166 0.000 0.908 239 L HN 0.258 nan 8.230 nan 0.000 0.437 240 Q N 0.708 120.602 119.800 0.156 0.000 2.045 240 Q HA -0.294 4.044 4.340 -0.002 0.000 0.206 240 Q C 1.986 178.004 176.000 0.030 0.000 0.991 240 Q CA 2.486 58.389 55.803 0.167 0.000 0.851 240 Q CB -0.072 28.699 28.738 0.055 0.000 0.911 240 Q HN 0.480 nan 8.270 nan 0.000 0.418 241 N N -0.868 117.802 118.700 -0.050 0.000 2.270 241 N HA -0.063 4.676 4.740 -0.002 0.000 0.181 241 N C 1.455 176.885 175.510 -0.132 0.000 1.016 241 N CA 1.604 54.608 53.050 -0.076 0.000 0.870 241 N CB 0.070 38.506 38.487 -0.085 0.000 0.979 241 N HN 0.023 nan 8.380 nan 0.000 0.431 242 S N -0.489 115.058 115.700 -0.255 0.000 2.439 242 S HA 0.175 4.643 4.470 -0.002 0.000 0.224 242 S C 1.633 176.129 174.600 -0.174 0.000 1.029 242 S CA 0.306 58.333 58.200 -0.289 0.000 0.946 242 S CB 0.074 62.945 63.200 -0.549 0.000 0.797 242 S HN 0.297 nan 8.310 nan 0.000 0.504 243 L N 0.486 121.625 121.223 -0.140 0.000 2.416 243 L HA 0.287 4.625 4.340 -0.002 0.000 0.216 243 L C 1.752 178.588 176.870 -0.056 0.000 1.098 243 L CA 0.455 55.217 54.840 -0.130 0.000 0.840 243 L CB -0.680 41.266 42.059 -0.188 0.000 0.981 243 L HN 0.445 nan 8.230 nan 0.000 0.462 244 G N 0.920 109.713 108.800 -0.012 0.000 2.179 244 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.257 244 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.257 244 G C 0.481 175.408 174.900 0.045 0.000 1.010 244 G CA 0.218 45.331 45.100 0.021 0.000 0.736 244 G HN 0.496 nan 8.290 nan 0.000 0.513 245 A N -0.031 122.838 122.820 0.082 0.000 3.026 245 A HA 0.635 4.953 4.320 -0.002 0.000 0.272 245 A C 0.529 178.220 177.584 0.179 0.000 1.782 245 A CA 0.272 52.376 52.037 0.111 0.000 1.451 245 A CB 0.253 19.309 19.000 0.093 0.000 1.081 245 A HN 1.015 nan 8.150 nan 0.000 0.611 246 V N 3.079 123.047 119.914 0.090 0.000 2.667 246 V HA 0.446 4.565 4.120 -0.002 0.000 0.308 246 V C -2.271 173.838 176.094 0.026 0.000 1.048 246 V CA -1.811 60.516 62.300 0.045 0.000 0.928 246 V CB 2.300 34.130 31.823 0.013 0.000 1.004 246 V HN 0.600 nan 8.190 nan 0.000 0.444 247 P HA 0.194 nan 4.420 nan 0.000 0.279 247 P C -0.578 176.716 177.300 -0.010 0.000 1.239 247 P CA -0.096 63.006 63.100 0.004 0.000 0.789 247 P CB 0.762 32.457 31.700 -0.008 0.000 0.933 248 S N 3.723 119.420 115.700 -0.005 0.000 2.549 248 S HA 0.126 4.594 4.470 -0.002 0.000 0.283 248 S C -1.396 173.195 174.600 -0.015 0.000 1.320 248 S CA -0.866 57.324 58.200 -0.017 0.000 1.058 248 S CB -0.230 62.962 63.200 -0.014 0.000 0.882 248 S HN 0.217 nan 8.310 nan 0.000 0.498 249 P HA -0.150 nan 4.420 nan 0.000 0.217 249 P C 1.052 178.355 177.300 0.004 0.000 1.148 249 P CA 1.451 64.535 63.100 -0.027 0.000 0.834 249 P CB -0.027 31.637 31.700 -0.061 0.000 0.783 250 I N -1.386 119.182 120.570 -0.003 0.000 2.406 250 I HA -0.155 4.014 4.170 -0.002 0.000 0.249 250 I C 1.637 177.802 176.117 0.079 0.000 1.122 250 I CA 1.294 62.608 61.300 0.025 0.000 1.431 250 I CB -0.767 37.224 38.000 -0.016 0.000 1.087 250 I HN -0.110 nan 8.210 nan 0.000 0.424 251 D N 0.990 121.415 120.400 0.042 0.000 2.117 251 D HA -0.136 4.502 4.640 -0.002 0.000 0.198 251 D C 2.296 178.617 176.300 0.036 0.000 0.982 251 D CA 1.130 55.153 54.000 0.038 0.000 0.828 251 D CB -0.382 40.433 40.800 0.024 0.000 0.967 251 D HN 0.305 nan 8.370 nan 0.000 0.464 252 C N 0.227 119.547 119.300 0.034 0.000 2.398 252 C HA -0.210 4.248 4.460 -0.002 0.000 0.276 252 C C 2.473 177.480 174.990 0.028 0.000 1.222 252 C CA 0.525 59.557 59.018 0.023 0.000 1.746 252 C CB -1.153 26.598 27.740 0.018 0.000 2.039 252 C HN 0.403 nan 8.230 nan 0.000 0.470 253 Y N 0.770 121.039 120.300 -0.052 0.000 2.145 253 Y HA -0.158 4.390 4.550 -0.002 0.000 0.286 253 Y C 2.218 178.084 175.900 -0.056 0.000 1.145 253 Y CA 1.513 59.576 58.100 -0.062 0.000 1.148 253 Y CB -0.495 37.918 38.460 -0.078 0.000 0.981 253 Y HN 0.114 nan 8.280 nan 0.000 0.507 254 L N -0.373 120.856 121.223 0.010 0.000 2.083 254 L HA -0.218 4.120 4.340 -0.002 0.000 0.209 254 L C 2.856 179.640 176.870 -0.144 0.000 1.083 254 L CA 1.663 56.460 54.840 -0.072 0.000 0.752 254 L CB -1.699 40.383 42.059 0.037 0.000 0.899 254 L HN 0.574 nan 8.230 nan 0.000 0.433 255 C N -0.381 118.868 119.300 -0.086 0.000 2.446 255 C HA -0.112 4.347 4.460 -0.002 0.000 0.277 255 C C 2.785 177.709 174.990 -0.109 0.000 1.275 255 C CA 0.774 59.753 59.018 -0.065 0.000 1.727 255 C CB -0.876 26.846 27.740 -0.030 0.000 2.010 255 C HN 0.595 nan 8.230 nan 0.000 0.486 256 N N 0.765 119.367 118.700 -0.162 0.000 2.166 256 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 256 N C 2.071 177.434 175.510 -0.244 0.000 1.019 256 N CA 1.209 54.148 53.050 -0.185 0.000 0.856 256 N CB -0.668 37.704 38.487 -0.192 0.000 0.993 256 N HN 0.610 nan 8.380 nan 0.000 0.426 257 R N -0.252 120.017 120.500 -0.385 0.000 2.096 257 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 257 R C 2.021 178.193 176.300 -0.214 0.000 1.127 257 R CA 1.605 57.482 56.100 -0.371 0.000 0.968 257 R CB -0.533 29.488 30.300 -0.464 0.000 0.861 257 R HN 0.259 nan 8.270 nan 0.000 0.440 258 G N 0.557 109.258 108.800 -0.166 0.000 2.421 258 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 258 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 258 G C 1.232 176.173 174.900 0.068 0.000 1.143 258 G CA 0.014 45.093 45.100 -0.034 0.000 0.784 258 G HN 0.155 nan 8.290 nan 0.000 0.541 259 L N 0.945 122.175 121.223 0.012 0.000 2.081 259 L HA -0.061 4.277 4.340 -0.002 0.000 0.212 259 L C 2.604 179.518 176.870 0.075 0.000 1.080 259 L CA 1.363 56.224 54.840 0.036 0.000 0.754 259 L CB -0.334 41.709 42.059 -0.026 0.000 0.893 259 L HN 0.095 nan 8.230 nan 0.000 0.433 260 K N -0.759 119.657 120.400 0.027 0.000 2.360 260 K HA -0.082 4.236 4.320 -0.002 0.000 0.201 260 K C 1.416 178.108 176.600 0.153 0.000 1.046 260 K CA 1.494 57.817 56.287 0.059 0.000 0.940 260 K CB -0.671 31.820 32.500 -0.014 0.000 0.748 260 K HN 0.595 nan 8.250 nan 0.000 0.465 261 T N -2.757 111.869 114.554 0.119 0.000 3.200 261 T HA 0.148 4.496 4.350 -0.002 0.000 0.284 261 T C 1.383 176.085 174.700 0.005 0.000 1.009 261 T CA -0.409 61.704 62.100 0.021 0.000 0.907 261 T CB 0.019 68.898 68.868 0.018 0.000 1.120 261 T HN -0.072 nan 8.240 nan 0.000 0.534 262 L N 2.863 124.169 121.223 0.139 0.000 2.012 262 L HA -0.113 4.225 4.340 -0.002 0.000 0.210 262 L C 2.491 179.275 176.870 -0.143 0.000 1.073 262 L CA 2.667 57.554 54.840 0.079 0.000 0.748 262 L CB -0.839 41.338 42.059 0.196 0.000 0.891 262 L HN 0.682 nan 8.230 nan 0.000 0.431 263 H N -2.051 116.868 119.070 -0.250 0.000 2.319 263 H HA -0.142 4.413 4.556 -0.002 0.000 0.297 263 H C 1.890 176.920 175.328 -0.498 0.000 1.097 263 H CA 1.956 57.609 56.048 -0.659 0.000 1.285 263 H CB -1.180 28.441 29.762 -0.235 0.000 1.368 263 H HN 0.291 nan 8.280 nan 0.000 0.495 264 V N -0.748 118.735 119.914 -0.719 0.000 2.719 264 V HA -0.006 4.113 4.120 -0.002 0.000 0.252 264 V C 2.348 178.278 176.094 -0.274 0.000 1.065 264 V CA 1.234 63.258 62.300 -0.460 0.000 1.086 264 V CB -0.461 31.098 31.823 -0.440 0.000 0.700 264 V HN 0.254 nan 8.190 nan 0.000 0.467 265 R N -0.410 119.957 120.500 -0.222 0.000 2.062 265 R HA 0.016 4.355 4.340 -0.002 0.000 0.231 265 R C 2.419 178.713 176.300 -0.011 0.000 1.136 265 R CA 1.812 57.852 56.100 -0.101 0.000 0.948 265 R CB -0.441 29.881 30.300 0.037 0.000 0.845 265 R HN 0.361 nan 8.270 nan 0.000 0.430 266 M N 0.918 120.477 119.600 -0.069 0.000 2.159 266 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 266 M C 1.886 178.295 176.300 0.181 0.000 1.063 266 M CA 1.493 56.791 55.300 -0.002 0.000 1.110 266 M CB -0.787 31.505 32.600 -0.513 0.000 1.374 266 M HN 0.052 nan 8.290 nan 0.000 0.411 267 E N 0.309 120.503 120.200 -0.009 0.000 2.085 267 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 267 E C 2.047 178.755 176.600 0.180 0.000 0.994 267 E CA 1.237 57.749 56.400 0.187 0.000 0.801 267 E CB -0.328 29.397 29.700 0.043 0.000 0.743 267 E HN 0.333 nan 8.360 nan 0.000 0.453 268 K N 0.452 120.871 120.400 0.032 0.000 2.097 268 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 268 K C 1.997 178.611 176.600 0.023 0.000 1.050 268 K CA 1.219 57.490 56.287 -0.026 0.000 0.938 268 K CB -0.271 32.147 32.500 -0.137 0.000 0.718 268 K HN 0.200 nan 8.250 nan 0.000 0.442 269 H N -0.869 118.303 119.070 0.170 0.000 2.352 269 H HA -0.144 4.410 4.556 -0.002 0.000 0.299 269 H C 1.889 177.396 175.328 0.298 0.000 1.097 269 H CA 1.713 57.899 56.048 0.230 0.000 1.311 269 H CB -0.380 29.535 29.762 0.256 0.000 1.377 269 H HN 0.206 nan 8.280 nan 0.000 0.504 270 F N 1.903 122.012 119.950 0.264 0.000 2.084 270 F HA -0.117 4.409 4.527 -0.002 0.000 0.296 270 F C 2.487 178.365 175.800 0.130 0.000 1.111 270 F CA 1.436 59.539 58.000 0.171 0.000 1.224 270 F CB -0.459 38.622 39.000 0.135 0.000 0.991 270 F HN -0.082 nan 8.300 nan 0.000 0.471 271 K N 0.052 120.482 120.400 0.050 0.000 2.020 271 K HA -0.239 4.079 4.320 -0.002 0.000 0.212 271 K C 1.949 178.516 176.600 -0.055 0.000 1.050 271 K CA 1.927 58.147 56.287 -0.111 0.000 0.929 271 K CB -0.228 32.242 32.500 -0.051 0.000 0.714 271 K HN 0.182 nan 8.250 nan 0.000 0.443 272 N N -0.392 118.323 118.700 0.024 0.000 2.188 272 N HA -0.077 4.661 4.740 -0.002 0.000 0.184 272 N C 1.683 177.216 175.510 0.038 0.000 1.018 272 N CA 1.305 54.372 53.050 0.028 0.000 0.858 272 N CB -0.552 37.960 38.487 0.042 0.000 0.989 272 N HN 0.346 nan 8.380 nan 0.000 0.426 273 G N 0.623 109.479 108.800 0.093 0.000 2.421 273 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 273 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 273 G C 1.594 176.315 174.900 -0.299 0.000 1.171 273 G CA 0.871 45.970 45.100 -0.002 0.000 0.775 273 G HN 0.181 nan 8.290 nan 0.000 0.543 274 M N 1.558 121.071 119.600 -0.145 0.000 2.080 274 M HA 0.061 4.540 4.480 -0.002 0.000 0.260 274 M C 2.697 178.921 176.300 -0.128 0.000 1.068 274 M CA 1.733 56.944 55.300 -0.149 0.000 1.109 274 M CB -0.511 31.994 32.600 -0.159 0.000 1.342 274 M HN 0.246 nan 8.290 nan 0.000 0.405 275 A N -1.306 121.464 122.820 -0.083 0.000 1.902 275 A HA -0.089 4.229 4.320 -0.002 0.000 0.217 275 A C 2.175 179.764 177.584 0.008 0.000 1.181 275 A CA 1.881 53.900 52.037 -0.030 0.000 0.623 275 A CB -1.181 17.802 19.000 -0.027 0.000 0.818 275 A HN 0.376 nan 8.150 nan 0.000 0.443 276 V N -0.161 119.746 119.914 -0.012 0.000 2.343 276 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 276 V C 3.031 179.131 176.094 0.010 0.000 1.051 276 V CA 1.878 64.202 62.300 0.040 0.000 1.036 276 V CB -1.208 30.660 31.823 0.075 0.000 0.654 276 V HN 0.617 nan 8.190 nan 0.000 0.451 277 A N -0.576 122.158 122.820 -0.143 0.000 1.858 277 A HA -0.274 4.044 4.320 -0.002 0.000 0.216 277 A C 2.179 179.736 177.584 -0.044 0.000 1.190 277 A CA 1.878 53.821 52.037 -0.157 0.000 0.617 277 A CB -0.511 18.260 19.000 -0.382 0.000 0.827 277 A HN 0.609 nan 8.150 nan 0.000 0.443 278 Q N -1.812 117.978 119.800 -0.016 0.000 2.124 278 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 278 Q C 1.892 177.901 176.000 0.015 0.000 0.977 278 Q CA 1.549 57.357 55.803 0.008 0.000 0.850 278 Q CB -0.331 28.419 28.738 0.020 0.000 0.901 278 Q HN 0.751 nan 8.270 nan 0.000 0.429 279 F N 1.299 121.201 119.950 -0.080 0.000 2.102 279 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 279 F C 1.717 177.448 175.800 -0.115 0.000 1.105 279 F CA 1.299 59.251 58.000 -0.080 0.000 1.239 279 F CB -0.139 38.821 39.000 -0.067 0.000 0.991 279 F HN -0.059 nan 8.300 nan 0.000 0.474 280 L N 0.115 121.207 121.223 -0.219 0.000 2.046 280 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 280 L C 2.412 179.098 176.870 -0.308 0.000 1.077 280 L CA 1.892 56.494 54.840 -0.396 0.000 0.747 280 L CB -0.921 40.896 42.059 -0.404 0.000 0.896 280 L HN 0.181 nan 8.230 nan 0.000 0.432 281 E N -0.340 119.754 120.200 -0.177 0.000 2.333 281 E HA -0.179 4.170 4.350 -0.002 0.000 0.198 281 E C 2.079 178.580 176.600 -0.165 0.000 1.007 281 E CA 0.954 57.283 56.400 -0.118 0.000 0.845 281 E CB 0.143 29.815 29.700 -0.047 0.000 0.766 281 E HN 0.258 nan 8.360 nan 0.000 0.507 282 S N -0.052 115.503 115.700 -0.242 0.000 2.446 282 S HA 0.020 4.488 4.470 -0.002 0.000 0.225 282 S C 0.575 174.978 174.600 -0.328 0.000 1.016 282 S CA -0.214 57.832 58.200 -0.256 0.000 0.943 282 S CB -0.030 63.018 63.200 -0.254 0.000 0.786 282 S HN 0.271 nan 8.310 nan 0.000 0.508 283 N N 1.747 120.187 118.700 -0.433 0.000 2.430 283 N HA 0.153 4.892 4.740 -0.002 0.000 0.265 283 N C -2.372 172.928 175.510 -0.349 0.000 1.100 283 N CA -1.622 51.167 53.050 -0.435 0.000 0.961 283 N CB 1.561 39.720 38.487 -0.546 0.000 1.075 283 N HN -0.023 nan 8.380 nan 0.000 0.478 284 P HA -0.037 nan 4.420 nan 0.000 0.225 284 P C 0.312 177.228 177.300 -0.640 0.000 1.148 284 P CA 1.114 63.869 63.100 -0.574 0.000 0.779 284 P CB 0.007 31.238 31.700 -0.781 0.000 0.780 285 W N -1.327 119.842 121.300 -0.218 0.000 3.256 285 W HA 0.159 4.818 4.660 -0.002 0.000 0.269 285 W C -0.079 176.352 176.519 -0.147 0.000 1.310 285 W CA -0.338 56.839 57.345 -0.280 0.000 1.673 285 W CB 0.162 29.447 29.460 -0.292 0.000 1.115 285 W HN -0.353 nan 8.180 nan 0.000 0.686 286 V N 1.810 121.738 119.914 0.023 0.000 2.347 286 V HA 0.087 4.206 4.120 -0.002 0.000 0.280 286 V C 1.200 177.324 176.094 0.049 0.000 1.021 286 V CA -0.612 61.736 62.300 0.081 0.000 0.847 286 V CB 1.448 33.243 31.823 -0.047 0.000 0.990 286 V HN 0.002 nan 8.190 nan 0.000 0.444 287 E N 3.099 123.364 120.200 0.108 0.000 2.058 287 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 287 E C 0.724 177.358 176.600 0.058 0.000 0.997 287 E CA 1.230 57.662 56.400 0.054 0.000 0.801 287 E CB 0.287 30.018 29.700 0.051 0.000 0.746 287 E HN 0.623 nan 8.360 nan 0.000 0.450 288 K N -0.729 119.770 120.400 0.166 0.000 2.572 288 K HA 0.273 4.592 4.320 -0.002 0.000 0.263 288 K C -1.771 175.010 176.600 0.303 0.000 0.932 288 K CA -0.309 56.085 56.287 0.178 0.000 0.838 288 K CB 1.972 34.540 32.500 0.114 0.000 1.366 288 K HN -0.214 nan 8.250 nan 0.000 0.425 289 V N 5.027 125.073 119.914 0.219 0.000 2.495 289 V HA 0.500 4.619 4.120 -0.002 0.000 0.298 289 V C -0.311 175.944 176.094 0.268 0.000 1.031 289 V CA -0.744 61.705 62.300 0.247 0.000 0.871 289 V CB 1.505 33.422 31.823 0.156 0.000 0.988 289 V HN 0.618 nan 8.190 nan 0.000 0.432 290 I N 5.594 126.349 120.570 0.308 0.000 2.359 290 I HA 0.458 4.627 4.170 -0.002 0.000 0.284 290 I C -1.241 175.129 176.117 0.422 0.000 1.018 290 I CA -0.466 61.040 61.300 0.344 0.000 1.173 290 I CB 0.858 39.031 38.000 0.288 0.000 1.326 290 I HN 0.623 nan 8.210 nan 0.000 0.462 291 Y N 8.727 129.206 120.300 0.298 0.000 2.358 291 Y HA 0.362 4.910 4.550 -0.003 0.000 0.324 291 Y C -2.383 173.564 175.900 0.079 0.000 1.123 291 Y CA -1.903 56.305 58.100 0.179 0.000 1.067 291 Y CB 2.154 40.713 38.460 0.164 0.000 1.230 291 Y HN 0.302 nan 8.280 nan 0.000 0.429 292 P HA -0.065 nan 4.420 nan 0.000 0.218 292 P C 1.365 178.531 177.300 -0.223 0.000 1.148 292 P CA 2.083 64.747 63.100 -0.727 0.000 0.822 292 P CB 0.278 31.601 31.700 -0.628 0.000 0.784 293 G N -1.070 107.533 108.800 -0.329 0.000 2.776 293 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.209 293 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.209 293 G C 0.385 175.525 174.900 0.399 0.000 1.145 293 G CA -0.017 45.266 45.100 0.305 0.000 0.791 293 G HN 0.223 nan 8.290 nan 0.000 0.530 294 L N 1.032 122.407 121.223 0.254 0.000 2.312 294 L HA 0.233 4.571 4.340 -0.002 0.000 0.281 294 L C -1.000 175.619 176.870 -0.418 0.000 1.070 294 L CA -1.975 52.895 54.840 0.049 0.000 0.805 294 L CB 1.939 44.098 42.059 0.167 0.000 1.174 294 L HN -0.081 nan 8.230 nan 0.000 0.434 295 P HA -0.164 nan 4.420 nan 0.000 0.223 295 P C 1.252 178.427 177.300 -0.208 0.000 1.144 295 P CA 0.991 63.726 63.100 -0.608 0.000 0.783 295 P CB 0.182 31.717 31.700 -0.274 0.000 0.771 296 S N -1.933 113.715 115.700 -0.086 0.000 2.561 296 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 296 S C 0.807 175.444 174.600 0.063 0.000 0.977 296 S CA -0.144 58.057 58.200 0.002 0.000 0.926 296 S CB -1.339 61.874 63.200 0.022 0.000 0.769 296 S HN 0.264 nan 8.310 nan 0.000 0.533 297 H N 3.180 122.260 119.070 0.016 0.000 2.690 297 H HA 0.324 4.878 4.556 -0.002 0.000 0.314 297 H C -1.480 173.893 175.328 0.074 0.000 1.069 297 H CA -1.589 54.502 56.048 0.072 0.000 1.436 297 H CB 1.259 31.087 29.762 0.109 0.000 1.462 297 H HN 0.010 nan 8.280 nan 0.000 0.511 298 P HA -0.135 nan 4.420 nan 0.000 0.225 298 P C 0.072 177.389 177.300 0.028 0.000 1.148 298 P CA 0.987 64.029 63.100 -0.096 0.000 0.779 298 P CB 0.404 32.010 31.700 -0.156 0.000 0.780 299 Q N -1.851 118.053 119.800 0.175 0.000 2.186 299 Q HA 0.092 4.430 4.340 -0.002 0.000 0.241 299 Q C 1.333 177.479 176.000 0.244 0.000 0.849 299 Q CA -0.167 55.768 55.803 0.221 0.000 1.053 299 Q CB -0.471 28.386 28.738 0.198 0.000 1.146 299 Q HN 0.289 nan 8.270 nan 0.000 0.475 300 H N 0.948 120.123 119.070 0.175 0.000 2.387 300 H HA -0.124 4.431 4.556 -0.002 0.000 0.299 300 H C 1.429 176.714 175.328 -0.072 0.000 1.099 300 H CA 1.827 57.896 56.048 0.035 0.000 1.315 300 H CB 0.654 30.441 29.762 0.042 0.000 1.380 300 H HN 0.166 nan 8.280 nan 0.000 0.513 301 E N 0.398 120.565 120.200 -0.055 0.000 2.072 301 E HA -0.132 4.216 4.350 -0.002 0.000 0.190 301 E C 2.543 179.040 176.600 -0.171 0.000 0.982 301 E CA 0.573 56.884 56.400 -0.148 0.000 0.803 301 E CB -0.465 29.206 29.700 -0.049 0.000 0.755 301 E HN 0.503 nan 8.360 nan 0.000 0.453 302 L N 0.902 122.068 121.223 -0.094 0.000 2.043 302 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 302 L C 2.355 179.147 176.870 -0.130 0.000 1.075 302 L CA 1.149 55.942 54.840 -0.079 0.000 0.752 302 L CB -0.243 41.801 42.059 -0.024 0.000 0.891 302 L HN 0.005 nan 8.230 nan 0.000 0.432 303 V N 0.189 119.993 119.914 -0.184 0.000 2.287 303 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 303 V C 2.500 178.412 176.094 -0.303 0.000 1.053 303 V CA 2.082 64.247 62.300 -0.224 0.000 1.027 303 V CB -0.630 31.030 31.823 -0.273 0.000 0.646 303 V HN 0.475 nan 8.190 nan 0.000 0.447 304 K N -0.012 120.052 120.400 -0.561 0.000 2.211 304 K HA -0.101 4.218 4.320 -0.002 0.000 0.203 304 K C 2.184 178.606 176.600 -0.297 0.000 1.050 304 K CA 1.071 56.955 56.287 -0.672 0.000 0.945 304 K CB -0.220 31.762 32.500 -0.863 0.000 0.732 304 K HN 0.511 nan 8.250 nan 0.000 0.451 305 R N 0.448 120.826 120.500 -0.203 0.000 2.236 305 R HA -0.049 4.289 4.340 -0.002 0.000 0.208 305 R C 1.989 178.255 176.300 -0.056 0.000 1.036 305 R CA 0.740 56.777 56.100 -0.105 0.000 1.001 305 R CB 0.029 30.283 30.300 -0.077 0.000 0.896 305 R HN 0.281 nan 8.270 nan 0.000 0.464 306 Q N -0.578 119.189 119.800 -0.056 0.000 2.322 306 Q HA 0.137 4.475 4.340 -0.002 0.000 0.250 306 Q C -0.332 175.684 176.000 0.026 0.000 0.853 306 Q CA 0.199 55.999 55.803 -0.007 0.000 0.951 306 Q CB 1.047 29.776 28.738 -0.015 0.000 1.114 306 Q HN 0.211 nan 8.270 nan 0.000 0.523 307 C N -0.481 118.825 119.300 0.011 0.000 2.779 307 C HA 0.362 4.820 4.460 -0.002 0.000 0.314 307 C C 1.492 176.488 174.990 0.010 0.000 1.231 307 C CA -0.438 58.596 59.018 0.027 0.000 1.652 307 C CB 1.567 29.306 27.740 -0.002 0.000 2.198 307 C HN 0.496 nan 8.230 nan 0.000 0.483 308 T N -1.600 112.849 114.554 -0.175 0.000 3.081 308 T HA 0.489 4.838 4.350 -0.002 0.000 0.250 308 T C 0.660 174.974 174.700 -0.643 0.000 1.100 308 T CA 0.689 62.532 62.100 -0.428 0.000 1.038 308 T CB 0.070 68.413 68.868 -0.874 0.000 0.962 308 T HN 1.431 nan 8.240 nan 0.000 0.516 309 G N -0.792 107.526 108.800 -0.802 0.000 2.336 309 G HA2 0.445 4.404 3.960 -0.002 0.000 0.286 309 G HA3 0.445 4.404 3.960 -0.002 0.000 0.286 309 G C -1.449 172.300 174.900 -1.918 0.000 1.269 309 G CA -0.261 43.726 45.100 -1.856 0.000 0.873 309 G HN 0.414 nan 8.290 nan 0.000 0.494 310 C N -1.748 115.985 119.300 -2.611 0.000 3.235 310 C HA 0.980 5.439 4.460 -0.002 0.000 0.351 310 C C 0.671 175.032 174.990 -1.049 0.000 1.520 310 C CA -0.337 57.847 59.018 -1.389 0.000 1.474 310 C CB 1.461 28.808 27.740 -0.655 0.000 2.019 310 C HN 0.968 nan 8.230 nan 0.000 0.446 311 T N -0.826 113.573 114.554 -0.259 0.000 2.804 311 T HA 0.551 4.900 4.350 -0.002 0.000 0.272 311 T C 0.973 175.908 174.700 0.391 0.000 0.986 311 T CA 0.432 62.553 62.100 0.034 0.000 0.999 311 T CB 1.157 70.055 68.868 0.049 0.000 1.307 311 T HN 0.914 nan 8.240 nan 0.000 0.586 312 G N 1.031 110.096 108.800 0.441 0.000 3.141 312 G HA2 0.167 4.126 3.960 -0.002 0.000 0.218 312 G HA3 0.167 4.126 3.960 -0.002 0.000 0.218 312 G C 0.341 175.502 174.900 0.435 0.000 1.170 312 G CA -0.068 45.318 45.100 0.477 0.000 0.769 312 G HN 0.363 nan 8.290 nan 0.000 0.546 313 M N 1.873 121.750 119.600 0.461 0.000 2.193 313 M HA 0.306 4.784 4.480 -0.002 0.000 0.342 313 M C -0.701 175.853 176.300 0.423 0.000 1.413 313 M CA -0.596 54.932 55.300 0.381 0.000 1.191 313 M CB 0.603 33.398 32.600 0.325 0.000 1.633 313 M HN -0.226 nan 8.290 nan 0.000 0.458 314 V N 3.549 123.664 119.914 0.334 0.000 2.448 314 V HA 0.489 4.608 4.120 -0.002 0.000 0.295 314 V C 0.257 176.519 176.094 0.279 0.000 1.025 314 V CA -0.608 61.879 62.300 0.312 0.000 0.859 314 V CB 1.989 33.910 31.823 0.163 0.000 0.988 314 V HN 0.796 nan 8.190 nan 0.000 0.431 315 T N 6.179 120.888 114.554 0.258 0.000 2.859 315 T HA 0.788 5.136 4.350 -0.002 0.000 0.281 315 T C -0.657 174.170 174.700 0.213 0.000 1.005 315 T CA -0.177 62.013 62.100 0.148 0.000 1.025 315 T CB 0.943 69.841 68.868 0.050 0.000 0.977 315 T HN 0.614 nan 8.240 nan 0.000 0.458 316 F N 0.613 120.496 119.950 -0.112 0.000 2.645 316 F HA 0.751 5.278 4.527 -0.001 0.000 0.310 316 F C -2.214 173.451 175.800 -0.224 0.000 1.102 316 F CA -1.662 56.285 58.000 -0.090 0.000 0.952 316 F CB 1.203 40.187 39.000 -0.026 0.000 1.326 316 F HN 0.402 nan 8.300 nan 0.000 0.456 317 Y N 3.558 123.898 120.300 0.067 0.000 2.335 317 Y HA 0.528 5.077 4.550 -0.003 0.000 0.338 317 Y C 0.065 176.004 175.900 0.064 0.000 0.977 317 Y CA -1.056 57.010 58.100 -0.056 0.000 1.114 317 Y CB 1.614 40.072 38.460 -0.004 0.000 1.182 317 Y HN 0.782 nan 8.280 nan 0.000 0.463 318 I N 3.987 124.602 120.570 0.075 0.000 2.581 318 I HA 0.235 4.404 4.170 -0.002 0.000 0.288 318 I C -0.272 175.943 176.117 0.163 0.000 1.047 318 I CA -0.605 60.790 61.300 0.157 0.000 1.374 318 I CB 0.537 38.550 38.000 0.022 0.000 1.423 318 I HN 0.538 nan 8.210 nan 0.000 0.549 319 K N 5.449 125.955 120.400 0.177 0.000 2.326 319 K HA 0.454 4.773 4.320 -0.002 0.000 0.275 319 K C 0.264 176.911 176.600 0.079 0.000 1.018 319 K CA 0.590 56.946 56.287 0.115 0.000 0.962 319 K CB 0.749 33.306 32.500 0.095 0.000 0.953 319 K HN 0.989 nan 8.250 nan 0.000 0.475 320 G N 1.644 110.450 108.800 0.010 0.000 2.418 320 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.206 320 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.206 320 G C -0.475 174.519 174.900 0.156 0.000 1.202 320 G CA -0.389 44.652 45.100 -0.099 0.000 1.061 320 G HN 0.577 nan 8.290 nan 0.000 0.563 321 T N -0.474 114.342 114.554 0.437 0.000 2.718 321 T HA 0.591 4.939 4.350 -0.002 0.000 0.267 321 T C 1.538 176.346 174.700 0.179 0.000 0.957 321 T CA 0.183 62.429 62.100 0.242 0.000 1.025 321 T CB 1.181 70.147 68.868 0.164 0.000 1.355 321 T HN 1.338 nan 8.240 nan 0.000 0.572 322 L N 0.858 122.131 121.223 0.085 0.000 2.021 322 L HA -0.182 4.157 4.340 -0.002 0.000 0.215 322 L C 2.714 179.589 176.870 0.008 0.000 1.074 322 L CA 2.036 56.900 54.840 0.039 0.000 0.760 322 L CB -0.859 41.211 42.059 0.019 0.000 0.889 322 L HN 0.766 nan 8.230 nan 0.000 0.433 323 Q N -1.222 118.547 119.800 -0.052 0.000 2.062 323 Q HA -0.312 4.026 4.340 -0.002 0.000 0.209 323 Q C 2.157 178.048 176.000 -0.180 0.000 0.996 323 Q CA 2.506 58.213 55.803 -0.160 0.000 0.859 323 Q CB -0.233 28.336 28.738 -0.282 0.000 0.920 323 Q HN 0.742 nan 8.270 nan 0.000 0.415 324 H N -0.587 118.446 119.070 -0.062 0.000 2.353 324 H HA -0.088 4.467 4.556 -0.002 0.000 0.300 324 H C 1.966 177.290 175.328 -0.007 0.000 1.090 324 H CA 1.446 57.429 56.048 -0.109 0.000 1.327 324 H CB -0.228 29.444 29.762 -0.149 0.000 1.383 324 H HN 0.440 nan 8.280 nan 0.000 0.508 325 A N 1.101 123.997 122.820 0.126 0.000 1.908 325 A HA -0.242 4.076 4.320 -0.002 0.000 0.218 325 A C 2.101 179.776 177.584 0.151 0.000 1.181 325 A CA 2.001 54.097 52.037 0.098 0.000 0.627 325 A CB -0.365 18.648 19.000 0.022 0.000 0.818 325 A HN 0.517 nan 8.150 nan 0.000 0.445 326 E N -0.464 119.780 120.200 0.074 0.000 2.072 326 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 326 E C 1.899 178.531 176.600 0.055 0.000 0.985 326 E CA 1.091 57.522 56.400 0.053 0.000 0.801 326 E CB -0.277 29.427 29.700 0.007 0.000 0.750 326 E HN 0.706 nan 8.360 nan 0.000 0.452 327 I N 0.763 121.354 120.570 0.036 0.000 2.179 327 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 327 I C 2.311 178.475 176.117 0.078 0.000 1.088 327 I CA 1.042 62.353 61.300 0.019 0.000 1.357 327 I CB -0.317 37.662 38.000 -0.036 0.000 1.051 327 I HN 0.085 nan 8.210 nan 0.000 0.409 328 F N 1.797 121.746 119.950 -0.001 0.000 2.043 328 F HA -0.292 4.233 4.527 -0.003 0.000 0.297 328 F C 2.286 178.104 175.800 0.031 0.000 1.121 328 F CA 1.900 59.923 58.000 0.038 0.000 1.199 328 F CB -0.468 38.587 39.000 0.091 0.000 0.968 328 F HN -0.127 nan 8.300 nan 0.000 0.478 329 L N 0.461 121.711 121.223 0.044 0.000 2.079 329 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 329 L C 2.560 179.353 176.870 -0.128 0.000 1.081 329 L CA 2.123 56.898 54.840 -0.108 0.000 0.752 329 L CB -0.811 41.288 42.059 0.067 0.000 0.896 329 L HN 0.276 nan 8.230 nan 0.000 0.433 330 K N -0.165 120.198 120.400 -0.062 0.000 2.288 330 K HA -0.099 4.220 4.320 -0.002 0.000 0.201 330 K C 1.407 177.966 176.600 -0.068 0.000 1.048 330 K CA 1.059 57.317 56.287 -0.048 0.000 0.956 330 K CB 0.081 32.566 32.500 -0.024 0.000 0.746 330 K HN 0.357 nan 8.250 nan 0.000 0.461 331 N N 0.621 119.256 118.700 -0.108 0.000 2.236 331 N HA 0.074 4.813 4.740 -0.002 0.000 0.196 331 N C -0.397 175.035 175.510 -0.130 0.000 1.114 331 N CA -0.069 52.925 53.050 -0.094 0.000 0.859 331 N CB 0.425 38.875 38.487 -0.062 0.000 0.982 331 N HN 0.137 nan 8.380 nan 0.000 0.493 332 L N 1.339 122.438 121.223 -0.207 0.000 2.513 332 L HA -0.006 4.333 4.340 -0.002 0.000 0.272 332 L C 1.361 178.210 176.870 -0.035 0.000 1.187 332 L CA 0.358 55.104 54.840 -0.157 0.000 0.895 332 L CB 0.723 42.667 42.059 -0.191 0.000 1.147 332 L HN -0.153 nan 8.230 nan 0.000 0.483 333 K N 1.970 122.375 120.400 0.008 0.000 2.370 333 K HA 0.143 4.461 4.320 -0.002 0.000 0.194 333 K C 1.195 177.820 176.600 0.042 0.000 1.070 333 K CA 0.116 56.416 56.287 0.021 0.000 0.998 333 K CB 0.410 32.917 32.500 0.013 0.000 0.911 333 K HN 0.478 nan 8.250 nan 0.000 0.533 334 L N -0.372 120.904 121.223 0.089 0.000 2.347 334 L HA 0.322 4.660 4.340 -0.002 0.000 0.196 334 L C -0.249 176.643 176.870 0.036 0.000 1.072 334 L CA 0.620 55.490 54.840 0.051 0.000 0.817 334 L CB -0.041 42.037 42.059 0.031 0.000 1.029 334 L HN -0.014 nan 8.230 nan 0.000 0.478 335 F N 1.431 121.374 119.950 -0.012 0.000 2.578 335 F HA 0.047 4.573 4.527 -0.003 0.000 0.376 335 F C 0.902 176.699 175.800 -0.006 0.000 1.085 335 F CA 0.393 58.397 58.000 0.006 0.000 1.260 335 F CB 0.222 39.229 39.000 0.011 0.000 1.095 335 F HN -0.068 nan 8.300 nan 0.000 0.573 336 T N 5.157 119.794 114.554 0.138 0.000 2.837 336 T HA 0.417 4.766 4.350 -0.002 0.000 0.285 336 T C 0.086 174.844 174.700 0.097 0.000 0.984 336 T CA -0.725 61.425 62.100 0.084 0.000 1.049 336 T CB 0.634 69.527 68.868 0.043 0.000 0.947 336 T HN 0.281 nan 8.240 nan 0.000 0.472 337 L N 3.144 124.406 121.223 0.066 0.000 2.385 337 L HA 0.593 4.931 4.340 -0.002 0.000 0.281 337 L C 0.443 177.342 176.870 0.047 0.000 1.106 337 L CA -0.318 54.557 54.840 0.058 0.000 0.856 337 L CB -0.415 41.667 42.059 0.037 0.000 1.186 337 L HN 0.764 nan 8.230 nan 0.000 0.453 338 A N 3.015 125.866 122.820 0.053 0.000 2.601 338 A HA 0.350 4.669 4.320 -0.002 0.000 0.291 338 A C -0.012 177.599 177.584 0.044 0.000 1.075 338 A CA -0.570 51.490 52.037 0.038 0.000 0.671 338 A CB 1.555 20.569 19.000 0.024 0.000 1.277 338 A HN 0.662 nan 8.150 nan 0.000 0.417 339 E N 0.266 120.489 120.200 0.039 0.000 2.444 339 E HA 0.134 4.483 4.350 -0.002 0.000 0.191 339 E C 0.713 177.346 176.600 0.055 0.000 1.041 339 E CA 0.713 57.144 56.400 0.051 0.000 0.883 339 E CB 0.158 29.889 29.700 0.052 0.000 1.024 339 E HN 0.729 nan 8.360 nan 0.000 0.470 340 S N -0.246 115.472 115.700 0.030 0.000 2.638 340 S HA 0.716 5.185 4.470 -0.002 0.000 0.256 340 S C -0.062 174.538 174.600 -0.001 0.000 1.089 340 S CA -0.537 57.667 58.200 0.007 0.000 1.020 340 S CB 1.055 64.233 63.200 -0.036 0.000 1.252 340 S HN 0.187 nan 8.310 nan 0.000 0.542 341 L N -5.833 115.346 121.223 -0.074 0.000 3.167 341 L HA 0.677 5.016 4.340 -0.002 0.000 0.273 341 L C 0.243 176.915 176.870 -0.330 0.000 0.969 341 L CA -0.135 54.629 54.840 -0.126 0.000 1.033 341 L CB 0.334 42.385 42.059 -0.013 0.000 1.544 341 L HN 1.594 nan 8.230 nan 0.000 0.393 342 G N -1.228 107.237 108.800 -0.559 0.000 2.148 342 G HA2 0.144 4.103 3.960 -0.002 0.000 0.254 342 G HA3 0.144 4.103 3.960 -0.002 0.000 0.254 342 G C 0.406 174.977 174.900 -0.548 0.000 0.981 342 G CA 0.556 44.989 45.100 -1.112 0.000 0.670 342 G HN 1.659 nan 8.290 nan 0.000 0.528 343 G N -0.779 107.819 108.800 -0.336 0.000 2.557 343 G HA2 0.679 4.638 3.960 -0.002 0.000 0.302 343 G HA3 0.679 4.638 3.960 -0.002 0.000 0.302 343 G C 0.745 175.575 174.900 -0.116 0.000 1.311 343 G CA -0.334 44.569 45.100 -0.329 0.000 1.030 343 G HN 0.692 nan 8.290 nan 0.000 0.509 344 F N -1.699 118.251 119.950 -0.001 0.000 2.661 344 F HA 0.393 4.919 4.527 -0.002 0.000 0.298 344 F C 0.908 176.701 175.800 -0.012 0.000 1.137 344 F CA -0.193 57.805 58.000 -0.004 0.000 1.454 344 F CB 0.128 39.051 39.000 -0.128 0.000 1.103 344 F HN 0.248 nan 8.300 nan 0.000 0.577 345 E N 1.084 121.326 120.200 0.070 0.000 2.248 345 E HA 0.310 4.659 4.350 -0.002 0.000 0.272 345 E C -0.651 175.930 176.600 -0.032 0.000 1.008 345 E CA -0.676 55.764 56.400 0.067 0.000 0.856 345 E CB 1.540 31.238 29.700 -0.003 0.000 1.120 345 E HN 0.068 nan 8.360 nan 0.000 0.397 346 S N 2.737 118.356 115.700 -0.135 0.000 2.489 346 S HA 0.364 4.832 4.470 -0.002 0.000 0.277 346 S C -0.344 174.205 174.600 -0.084 0.000 1.230 346 S CA -0.543 57.508 58.200 -0.249 0.000 1.053 346 S CB 0.243 62.920 63.200 -0.872 0.000 0.955 346 S HN 0.292 nan 8.310 nan 0.000 0.488 347 L N 2.300 123.594 121.223 0.119 0.000 2.362 347 L HA 0.885 5.224 4.340 -0.002 0.000 0.271 347 L C -0.054 177.022 176.870 0.344 0.000 1.002 347 L CA -0.872 54.085 54.840 0.194 0.000 0.818 347 L CB 1.737 43.854 42.059 0.096 0.000 1.298 347 L HN 0.660 nan 8.230 nan 0.000 0.420 348 A N 2.003 124.997 122.820 0.291 0.000 2.380 348 A HA 0.863 5.181 4.320 -0.002 0.000 0.315 348 A C -1.057 176.614 177.584 0.144 0.000 1.101 348 A CA -0.429 51.751 52.037 0.237 0.000 0.771 348 A CB 2.128 21.246 19.000 0.197 0.000 1.287 348 A HN 0.791 nan 8.150 nan 0.000 0.436 349 E N 0.926 121.193 120.200 0.113 0.000 2.378 349 E HA 0.376 4.725 4.350 -0.002 0.000 0.283 349 E C -2.287 174.331 176.600 0.031 0.000 0.979 349 E CA -0.682 55.759 56.400 0.070 0.000 0.795 349 E CB 1.493 31.235 29.700 0.069 0.000 1.221 349 E HN 0.483 nan 8.360 nan 0.000 0.428 350 L N 6.572 127.806 121.223 0.020 0.000 2.314 350 L HA 0.408 4.746 4.340 -0.002 0.000 0.275 350 L C -2.121 174.743 176.870 -0.009 0.000 1.068 350 L CA -2.268 52.565 54.840 -0.012 0.000 0.894 350 L CB 1.065 43.124 42.059 0.000 0.000 1.275 350 L HN 0.501 nan 8.230 nan 0.000 0.432 351 P HA -0.026 nan 4.420 nan 0.000 0.228 351 P C 1.085 178.383 177.300 -0.004 0.000 1.151 351 P CA 0.871 63.969 63.100 -0.004 0.000 0.770 351 P CB 0.385 32.078 31.700 -0.012 0.000 0.786 352 A N -0.815 121.999 122.820 -0.012 0.000 1.935 352 A HA 0.138 4.457 4.320 -0.002 0.000 0.214 352 A C 1.230 178.814 177.584 -0.001 0.000 1.178 352 A CA 0.717 52.751 52.037 -0.005 0.000 0.640 352 A CB -0.719 18.278 19.000 -0.004 0.000 0.825 352 A HN 0.316 nan 8.150 nan 0.000 0.447 370 S N -1.197 114.570 115.700 0.112 0.000 2.719 370 S HA 0.384 4.852 4.470 -0.002 0.000 0.285 370 S C 0.938 175.574 174.600 0.060 0.000 1.137 370 S CA -0.392 57.864 58.200 0.093 0.000 1.012 370 S CB 1.571 64.848 63.200 0.128 0.000 1.134 370 S HN 0.296 nan 8.310 nan 0.000 0.544 371 D N 0.426 120.858 120.400 0.054 0.000 2.220 371 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 371 D C 1.373 177.692 176.300 0.032 0.000 1.001 371 D CA 1.920 55.944 54.000 0.039 0.000 0.875 371 D CB -0.220 40.608 40.800 0.045 0.000 0.921 371 D HN 0.667 nan 8.370 nan 0.000 0.454 372 T N -0.734 113.855 114.554 0.060 0.000 3.044 372 T HA 0.152 4.500 4.350 -0.002 0.000 0.260 372 T C 0.451 175.105 174.700 -0.078 0.000 1.019 372 T CA -0.364 61.764 62.100 0.048 0.000 0.921 372 T CB 0.212 69.158 68.868 0.130 0.000 1.053 372 T HN -0.030 nan 8.240 nan 0.000 0.533 373 L N 2.354 123.485 121.223 -0.153 0.000 2.313 373 L HA 0.590 4.929 4.340 -0.002 0.000 0.282 373 L C -1.085 175.549 176.870 -0.394 0.000 1.092 373 L CA -0.377 54.186 54.840 -0.461 0.000 0.831 373 L CB 0.487 42.270 42.059 -0.461 0.000 1.159 373 L HN 0.138 nan 8.230 nan 0.000 0.442 374 I N 5.277 125.503 120.570 -0.574 0.000 2.441 374 I HA 0.456 4.625 4.170 -0.002 0.000 0.295 374 I C -0.232 175.703 176.117 -0.302 0.000 0.994 374 I CA -0.531 60.487 61.300 -0.469 0.000 1.144 374 I CB 1.821 39.335 38.000 -0.810 0.000 1.314 374 I HN 0.576 nan 8.210 nan 0.000 0.445 375 R N 6.541 126.985 120.500 -0.093 0.000 2.387 375 R HA 0.698 5.036 4.340 -0.002 0.000 0.314 375 R C -1.662 174.723 176.300 0.141 0.000 0.958 375 R CA -0.479 55.640 56.100 0.031 0.000 0.846 375 R CB 0.965 31.286 30.300 0.034 0.000 1.147 375 R HN 0.603 nan 8.270 nan 0.000 0.447 376 L N 2.472 123.828 121.223 0.221 0.000 2.317 376 L HA 0.437 4.776 4.340 -0.002 0.000 0.281 376 L C -0.104 176.943 176.870 0.296 0.000 1.024 376 L CA -0.800 54.228 54.840 0.312 0.000 0.810 376 L CB 2.052 44.335 42.059 0.374 0.000 1.240 376 L HN 0.576 nan 8.230 nan 0.000 0.427 377 S N 2.370 118.249 115.700 0.298 0.000 2.528 377 S HA 0.441 4.909 4.470 -0.002 0.000 0.303 377 S C -0.420 174.340 174.600 0.266 0.000 1.123 377 S CA -0.585 57.756 58.200 0.235 0.000 1.138 377 S CB 0.431 63.703 63.200 0.119 0.000 0.984 377 S HN 0.305 nan 8.310 nan 0.000 0.474 378 V N 5.280 125.386 119.914 0.320 0.000 2.530 378 V HA 0.524 4.642 4.120 -0.002 0.000 0.282 378 V C 1.372 177.648 176.094 0.305 0.000 1.048 378 V CA 0.039 62.507 62.300 0.280 0.000 0.997 378 V CB 0.921 32.921 31.823 0.294 0.000 0.987 378 V HN 0.870 nan 8.190 nan 0.000 0.477 379 G N 3.224 112.104 108.800 0.133 0.000 2.773 379 G HA2 0.511 4.470 3.960 -0.002 0.000 0.186 379 G HA3 0.511 4.470 3.960 -0.002 0.000 0.186 379 G C 0.260 175.156 174.900 -0.005 0.000 1.411 379 G CA -0.710 44.485 45.100 0.159 0.000 1.054 379 G HN 0.625 nan 8.290 nan 0.000 0.579 380 L N -0.097 121.087 121.223 -0.065 0.000 2.808 380 L HA 0.310 4.649 4.340 -0.002 0.000 0.246 380 L C 0.224 177.040 176.870 -0.090 0.000 1.153 380 L CA -0.161 54.598 54.840 -0.135 0.000 0.956 380 L CB -0.028 41.932 42.059 -0.165 0.000 1.270 380 L HN 0.292 nan 8.230 nan 0.000 0.528 381 E N 0.649 120.803 120.200 -0.078 0.000 2.428 381 E HA 0.030 4.378 4.350 -0.002 0.000 0.257 381 E C -0.444 176.111 176.600 -0.074 0.000 1.197 381 E CA -0.120 56.232 56.400 -0.081 0.000 0.974 381 E CB 0.221 29.862 29.700 -0.099 0.000 0.976 381 E HN 0.061 nan 8.360 nan 0.000 0.463 382 D N 1.018 121.379 120.400 -0.064 0.000 2.493 382 D HA -0.064 4.575 4.640 -0.002 0.000 0.240 382 D C 0.886 177.155 176.300 -0.051 0.000 1.142 382 D CA 0.296 54.263 54.000 -0.054 0.000 0.872 382 D CB 0.545 41.317 40.800 -0.046 0.000 1.173 382 D HN 0.471 nan 8.370 nan 0.000 0.467 383 E N 2.208 122.381 120.200 -0.046 0.000 2.065 383 E HA -0.354 3.994 4.350 -0.002 0.000 0.201 383 E C 1.478 178.046 176.600 -0.053 0.000 1.016 383 E CA 1.335 57.709 56.400 -0.043 0.000 0.818 383 E CB 0.155 29.831 29.700 -0.040 0.000 0.749 383 E HN 0.604 nan 8.360 nan 0.000 0.453 384 E N -0.151 120.020 120.200 -0.050 0.000 2.097 384 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 384 E C 1.729 178.293 176.600 -0.059 0.000 1.000 384 E CA 1.661 58.028 56.400 -0.054 0.000 0.804 384 E CB 0.007 29.685 29.700 -0.038 0.000 0.740 384 E HN 0.327 nan 8.360 nan 0.000 0.454 385 D N 0.109 120.483 120.400 -0.044 0.000 2.117 385 D HA -0.113 4.525 4.640 -0.002 0.000 0.198 385 D C 2.137 178.431 176.300 -0.010 0.000 0.982 385 D CA 0.640 54.621 54.000 -0.031 0.000 0.828 385 D CB -0.198 40.582 40.800 -0.033 0.000 0.967 385 D HN 0.233 nan 8.370 nan 0.000 0.464 386 L N 0.071 121.291 121.223 -0.005 0.000 2.056 386 L HA -0.159 4.179 4.340 -0.002 0.000 0.207 386 L C 2.247 179.157 176.870 0.067 0.000 1.078 386 L CA 0.475 55.378 54.840 0.105 0.000 0.749 386 L CB -0.277 41.827 42.059 0.074 0.000 0.901 386 L HN 0.051 nan 8.230 nan 0.000 0.433 387 L N -0.135 121.010 121.223 -0.131 0.000 2.017 387 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 387 L C 2.474 179.097 176.870 -0.411 0.000 1.073 387 L CA 1.648 56.219 54.840 -0.448 0.000 0.745 387 L CB -0.933 40.849 42.059 -0.462 0.000 0.894 387 L HN 0.225 nan 8.230 nan 0.000 0.432 388 E N -0.828 119.260 120.200 -0.187 0.000 2.110 388 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 388 E C 1.761 178.339 176.600 -0.038 0.000 0.988 388 E CA 1.252 57.594 56.400 -0.096 0.000 0.804 388 E CB 0.021 29.695 29.700 -0.043 0.000 0.745 388 E HN 0.427 nan 8.360 nan 0.000 0.458 389 D N -0.150 120.252 120.400 0.003 0.000 2.149 389 D HA -0.093 4.546 4.640 -0.002 0.000 0.201 389 D C 1.780 178.102 176.300 0.035 0.000 0.972 389 D CA 0.738 54.772 54.000 0.057 0.000 0.835 389 D CB 0.095 40.995 40.800 0.168 0.000 0.966 389 D HN 0.108 nan 8.370 nan 0.000 0.476 390 L N -0.085 121.145 121.223 0.011 0.000 2.109 390 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 390 L C 2.069 179.088 176.870 0.248 0.000 1.086 390 L CA 1.106 56.004 54.840 0.097 0.000 0.760 390 L CB -0.323 41.764 42.059 0.047 0.000 0.910 390 L HN 0.038 nan 8.230 nan 0.000 0.437 391 D N -0.523 119.960 120.400 0.137 0.000 2.144 391 D HA -0.230 4.408 4.640 -0.002 0.000 0.200 391 D C 2.189 178.631 176.300 0.238 0.000 0.978 391 D CA 0.938 55.128 54.000 0.317 0.000 0.833 391 D CB 0.078 41.008 40.800 0.217 0.000 0.961 391 D HN 0.167 nan 8.370 nan 0.000 0.470 392 Q N 0.230 120.113 119.800 0.139 0.000 2.123 392 Q HA -0.057 4.282 4.340 -0.002 0.000 0.199 392 Q C 1.921 177.986 176.000 0.108 0.000 0.966 392 Q CA 1.523 57.388 55.803 0.103 0.000 0.845 392 Q CB -0.257 28.515 28.738 0.056 0.000 0.907 392 Q HN 0.262 nan 8.270 nan 0.000 0.439 393 A N 1.082 123.965 122.820 0.106 0.000 1.930 393 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 393 A C 2.291 180.079 177.584 0.341 0.000 1.175 393 A CA 0.919 53.008 52.037 0.086 0.000 0.627 393 A CB -0.617 18.229 19.000 -0.256 0.000 0.815 393 A HN 0.403 nan 8.150 nan 0.000 0.443 394 L N -0.741 120.763 121.223 0.469 0.000 2.083 394 L HA -0.199 4.139 4.340 -0.002 0.000 0.209 394 L C 2.542 179.547 176.870 0.224 0.000 1.083 394 L CA 1.624 56.715 54.840 0.417 0.000 0.752 394 L CB -0.342 41.962 42.059 0.409 0.000 0.899 394 L HN 0.352 nan 8.230 nan 0.000 0.433 395 K N -0.212 120.304 120.400 0.193 0.000 2.097 395 K HA -0.107 4.211 4.320 -0.002 0.000 0.205 395 K C 2.239 178.863 176.600 0.039 0.000 1.050 395 K CA 1.179 57.532 56.287 0.109 0.000 0.938 395 K CB -0.222 32.358 32.500 0.134 0.000 0.718 395 K HN 0.274 nan 8.250 nan 0.000 0.442 396 A N 1.637 124.490 122.820 0.054 0.000 1.877 396 A HA -0.155 4.163 4.320 -0.002 0.000 0.216 396 A C 2.399 179.962 177.584 -0.035 0.000 1.186 396 A CA 1.935 53.980 52.037 0.012 0.000 0.620 396 A CB -0.817 18.193 19.000 0.017 0.000 0.822 396 A HN 0.327 nan 8.150 nan 0.000 0.443 397 A N -1.499 121.309 122.820 -0.019 0.000 1.908 397 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 397 A C 1.204 178.530 177.584 -0.431 0.000 1.181 397 A CA 1.317 53.259 52.037 -0.159 0.000 0.627 397 A CB -0.466 18.503 19.000 -0.053 0.000 0.818 397 A HN 0.621 nan 8.150 nan 0.000 0.445 398 H N -0.746 118.140 119.070 -0.308 0.000 2.675 398 H HA 0.318 4.873 4.556 -0.002 0.000 0.258 398 H C -2.798 172.271 175.328 -0.432 0.000 1.271 398 H CA -2.022 53.638 56.048 -0.646 0.000 1.462 398 H CB 0.450 29.184 29.762 -1.712 0.000 1.467 398 H HN 0.272 nan 8.280 nan 0.000 0.501 399 P HA 0.023 nan 4.420 nan 0.000 0.271 399 P C -1.811 175.513 177.300 0.040 0.000 1.244 399 P CA -0.540 62.549 63.100 -0.019 0.000 0.793 399 P CB -0.062 31.629 31.700 -0.015 0.000 0.984 400 P HA 0.000 nan 4.420 nan 0.000 0.216 400 P CA 0.000 63.146 63.100 0.076 0.000 0.800 400 P CB 0.000 31.744 31.700 0.074 0.000 0.726