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 2y0i_1_A DATA FIRST_RESID 11 DATA SEQUENCE SGSGEPREEA GALGPAWDES QLRSYSFPTR PIPRLSQSDP RAEELIENEE DATA SEQUENCE PVVLTDTNLV YPALKWDLEY LQENIGNGDF SVYSASTHKF LYYDEKKMAN DATA SEQUENCE FQNFKPRSNR EEMKFHEFVE KLQDIQQRGG EERLYLQQTL NDTVGRKIVM DATA SEQUENCE DFLGFNWNWI NKQQGKRGWG QLTSNLLLIG MEGNVTPAHY DEQQNFFAQI DATA SEQUENCE KGYKRCILFP PDQFECLYPY PVHHPCDRQS QVDFDNPDYE RFPNFQNVVG DATA SEQUENCE YETVVGPGDV LYIPMYWWHH IESLLNGGIT ITVNFWYKGA PTPKRIEYPL DATA SEQUENCE KAHQKVAIMR NIEKMLGEAL GNPQEVGPLL NTMIKGRYN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.633 174.600 0.055 0.000 1.055 11 S CA 0.000 58.219 58.200 0.032 0.000 1.107 11 S CB 0.000 63.216 63.200 0.027 0.000 0.593 12 G N 3.647 112.483 108.800 0.060 0.000 2.574 12 G HA2 -0.244 3.717 3.960 0.001 0.000 0.282 12 G HA3 -0.244 3.717 3.960 0.001 0.000 0.282 12 G C 0.635 175.605 174.900 0.117 0.000 1.257 12 G CA 0.194 45.347 45.100 0.089 0.000 0.956 12 G HN 1.510 nan 8.290 nan 0.000 0.560 13 S N 1.866 117.661 115.700 0.159 0.000 2.660 13 S HA 0.474 4.944 4.470 0.001 0.000 0.227 13 S C 1.301 176.054 174.600 0.255 0.000 0.948 13 S CA 1.333 59.653 58.200 0.200 0.000 0.948 13 S CB -0.485 62.825 63.200 0.183 0.000 0.779 13 S HN 2.397 nan 8.310 nan 0.000 0.487 14 G N 2.142 111.053 108.800 0.185 0.000 2.894 14 G HA2 -0.242 3.718 3.960 0.001 0.000 0.247 14 G HA3 -0.242 3.718 3.960 0.001 0.000 0.247 14 G C -0.773 174.195 174.900 0.113 0.000 1.442 14 G CA -0.840 44.340 45.100 0.133 0.000 0.897 14 G HN 0.468 nan 8.290 nan 0.000 0.550 15 E N 1.526 121.741 120.200 0.025 0.000 2.498 15 E HA 0.257 4.607 4.350 0.001 0.000 0.252 15 E C -1.873 174.624 176.600 -0.172 0.000 1.025 15 E CA -0.659 55.699 56.400 -0.071 0.000 0.938 15 E CB 0.139 29.802 29.700 -0.062 0.000 0.947 15 E HN 0.332 nan 8.360 nan 0.000 0.478 16 P HA -0.123 nan 4.420 nan 0.000 0.261 16 P C -0.433 176.572 177.300 -0.492 0.000 1.165 16 P CA 0.603 63.136 63.100 -0.946 0.000 0.759 16 P CB 0.455 31.328 31.700 -1.377 0.000 0.772 17 R N 2.598 122.907 120.500 -0.319 0.000 2.594 17 R HA 0.131 4.472 4.340 0.001 0.000 0.272 17 R C 0.443 176.642 176.300 -0.169 0.000 1.074 17 R CA -0.176 55.845 56.100 -0.131 0.000 1.105 17 R CB 0.456 30.777 30.300 0.035 0.000 1.008 17 R HN 0.480 nan 8.270 nan 0.000 0.472 18 E N 2.716 122.857 120.200 -0.099 0.000 2.167 18 E HA 0.046 4.396 4.350 0.001 0.000 0.284 18 E C -0.600 175.984 176.600 -0.027 0.000 1.016 18 E CA -0.237 56.114 56.400 -0.081 0.000 0.817 18 E CB 1.256 30.915 29.700 -0.069 0.000 1.080 18 E HN 0.427 nan 8.360 nan 0.000 0.397 19 E N 1.419 121.612 120.200 -0.012 0.000 2.366 19 E HA 0.171 4.521 4.350 0.001 0.000 0.266 19 E C -0.078 176.530 176.600 0.014 0.000 1.015 19 E CA -0.294 56.124 56.400 0.031 0.000 0.906 19 E CB 0.756 30.489 29.700 0.055 0.000 0.979 19 E HN 0.485 nan 8.360 nan 0.000 0.443 20 A N 2.772 125.603 122.820 0.018 0.000 2.561 20 A HA 0.320 4.640 4.320 0.001 0.000 0.234 20 A C 1.301 178.889 177.584 0.007 0.000 1.055 20 A CA 0.737 52.779 52.037 0.007 0.000 0.756 20 A CB -0.205 18.799 19.000 0.007 0.000 0.986 20 A HN 0.904 nan 8.150 nan 0.000 0.505 21 G N 0.155 108.956 108.800 0.001 0.000 2.141 21 G HA2 0.209 4.170 3.960 0.001 0.000 0.231 21 G HA3 0.209 4.170 3.960 0.001 0.000 0.231 21 G C 0.943 175.842 174.900 -0.001 0.000 0.984 21 G CA 0.927 46.028 45.100 0.002 0.000 0.660 21 G HN 2.695 nan 8.290 nan 0.000 0.525 22 A N -1.881 120.936 122.820 -0.006 0.000 2.872 22 A HA -0.203 4.118 4.320 0.001 0.000 0.273 22 A C 1.309 178.888 177.584 -0.009 0.000 1.442 22 A CA 1.736 53.766 52.037 -0.011 0.000 0.801 22 A CB -1.834 17.160 19.000 -0.011 0.000 1.031 22 A HN 1.404 nan 8.150 nan 0.000 0.582 23 L N -0.508 120.713 121.223 -0.004 0.000 2.660 23 L HA 0.420 4.761 4.340 0.001 0.000 0.238 23 L C 1.575 178.439 176.870 -0.011 0.000 1.161 23 L CA 0.636 55.477 54.840 0.002 0.000 0.937 23 L CB -0.748 41.322 42.059 0.018 0.000 1.122 23 L HN 1.489 nan 8.230 nan 0.000 0.435 24 G N 0.464 109.247 108.800 -0.028 0.000 2.741 24 G HA2 -0.218 3.742 3.960 0.001 0.000 0.222 24 G HA3 -0.218 3.742 3.960 0.001 0.000 0.222 24 G C -2.744 172.104 174.900 -0.087 0.000 1.364 24 G CA -1.136 43.932 45.100 -0.052 0.000 0.866 24 G HN 0.090 nan 8.290 nan 0.000 0.555 25 P HA 0.427 nan 4.420 nan 0.000 0.271 25 P C 0.927 178.075 177.300 -0.252 0.000 1.220 25 P CA 0.733 63.687 63.100 -0.242 0.000 0.768 25 P CB 0.989 32.520 31.700 -0.281 0.000 0.848 26 A N 4.703 127.326 122.820 -0.327 0.000 1.986 26 A HA -0.066 4.254 4.320 0.001 0.000 0.220 26 A C 0.512 177.915 177.584 -0.300 0.000 1.171 26 A CA 1.236 53.105 52.037 -0.279 0.000 0.640 26 A CB -0.689 18.150 19.000 -0.269 0.000 0.811 26 A HN 0.730 nan 8.150 nan 0.000 0.451 27 W N -2.078 119.034 121.300 -0.313 0.000 2.937 27 W HA 0.527 5.188 4.660 0.001 0.000 0.360 27 W C -2.029 174.412 176.519 -0.130 0.000 1.215 27 W CA -0.631 56.571 57.345 -0.237 0.000 1.183 27 W CB -0.136 29.128 29.460 -0.326 0.000 1.458 27 W HN 0.251 nan 8.180 nan 0.000 0.574 28 D N -1.213 119.334 120.400 0.245 0.000 2.547 28 D HA 0.346 4.986 4.640 0.001 0.000 0.231 28 D C 0.425 176.923 176.300 0.330 0.000 1.099 28 D CA -0.563 53.513 54.000 0.126 0.000 0.901 28 D CB 2.240 43.050 40.800 0.017 0.000 1.478 28 D HN 0.137 nan 8.370 nan 0.000 0.471 29 E N 0.003 120.341 120.200 0.230 0.000 2.136 29 E HA -0.240 4.111 4.350 0.001 0.000 0.202 29 E C 1.789 178.469 176.600 0.133 0.000 1.019 29 E CA 2.117 58.645 56.400 0.213 0.000 0.819 29 E CB -0.437 29.333 29.700 0.117 0.000 0.739 29 E HN 0.566 nan 8.360 nan 0.000 0.458 30 S N -0.134 115.622 115.700 0.092 0.000 2.584 30 S HA -0.178 4.292 4.470 0.001 0.000 0.240 30 S C 1.504 176.141 174.600 0.062 0.000 0.975 30 S CA 0.845 59.078 58.200 0.057 0.000 0.949 30 S CB -0.142 63.083 63.200 0.040 0.000 0.761 30 S HN 0.289 nan 8.310 nan 0.000 0.536 31 Q N -0.054 119.806 119.800 0.100 0.000 2.356 31 Q HA 0.370 4.710 4.340 0.001 0.000 0.205 31 Q C -0.149 175.883 176.000 0.052 0.000 0.901 31 Q CA 0.038 55.892 55.803 0.084 0.000 0.938 31 Q CB 0.252 29.064 28.738 0.124 0.000 1.081 31 Q HN 0.568 nan 8.270 nan 0.000 0.517 32 L N 1.309 122.560 121.223 0.047 0.000 2.334 32 L HA 0.371 4.711 4.340 0.001 0.000 0.277 32 L C 0.250 177.103 176.870 -0.029 0.000 1.075 32 L CA -0.589 54.263 54.840 0.019 0.000 0.804 32 L CB 1.029 43.102 42.059 0.024 0.000 1.174 32 L HN -0.009 nan 8.230 nan 0.000 0.438 33 R N 0.848 121.315 120.500 -0.055 0.000 2.615 33 R HA 0.330 4.670 4.340 0.001 0.000 0.270 33 R C -0.429 175.571 176.300 -0.499 0.000 1.081 33 R CA -0.413 55.547 56.100 -0.233 0.000 1.154 33 R CB 0.915 31.105 30.300 -0.183 0.000 1.063 33 R HN 0.543 nan 8.270 nan 0.000 0.519 34 S N 0.988 116.355 115.700 -0.555 0.000 2.462 34 S HA 0.434 4.905 4.470 0.001 0.000 0.294 34 S C -1.227 172.941 174.600 -0.719 0.000 1.144 34 S CA -0.507 57.391 58.200 -0.503 0.000 1.088 34 S CB 0.512 63.572 63.200 -0.233 0.000 1.009 34 S HN 0.284 nan 8.310 nan 0.000 0.484 35 Y N 0.309 120.498 120.300 -0.186 0.000 2.602 35 Y HA 0.343 4.893 4.550 0.000 0.000 0.342 35 Y C 1.431 177.126 175.900 -0.343 0.000 1.029 35 Y CA -1.359 56.561 58.100 -0.301 0.000 1.080 35 Y CB 1.137 39.180 38.460 -0.695 0.000 1.284 35 Y HN 0.633 nan 8.280 nan 0.000 0.485 36 S N -0.023 115.670 115.700 -0.012 0.000 2.603 36 S HA 0.093 4.563 4.470 0.001 0.000 0.220 36 S C -0.082 174.498 174.600 -0.033 0.000 0.967 36 S CA -0.002 58.217 58.200 0.032 0.000 0.920 36 S CB -0.998 62.345 63.200 0.237 0.000 0.773 36 S HN 0.403 nan 8.310 nan 0.000 0.529 37 F N 0.989 120.920 119.950 -0.032 0.000 2.523 37 F HA 0.903 5.430 4.527 0.001 0.000 0.329 37 F C -2.731 173.052 175.800 -0.027 0.000 1.061 37 F CA -3.095 54.842 58.000 -0.106 0.000 0.967 37 F CB 0.034 38.890 39.000 -0.239 0.000 1.218 37 F HN -0.202 nan 8.300 nan 0.000 0.480 38 P HA 0.432 nan 4.420 nan 0.000 0.279 38 P C -1.211 176.186 177.300 0.160 0.000 1.252 38 P CA -0.331 62.819 63.100 0.083 0.000 0.811 38 P CB 1.841 33.560 31.700 0.032 0.000 1.035 39 T N -3.214 111.384 114.554 0.073 0.000 2.923 39 T HA 0.774 5.124 4.350 0.001 0.000 0.311 39 T C -0.223 174.463 174.700 -0.023 0.000 1.183 39 T CA -0.880 61.244 62.100 0.039 0.000 1.020 39 T CB 1.254 70.189 68.868 0.111 0.000 1.165 39 T HN 0.690 nan 8.240 nan 0.000 0.482 40 R N 1.072 121.505 120.500 -0.111 0.000 2.720 40 R HA 0.936 5.276 4.340 0.001 0.000 0.272 40 R C -3.291 173.037 176.300 0.046 0.000 0.991 40 R CA -2.250 53.810 56.100 -0.067 0.000 1.010 40 R CB -0.495 29.704 30.300 -0.169 0.000 1.141 40 R HN 0.698 nan 8.270 nan 0.000 0.494 41 P HA 0.350 nan 4.420 nan 0.000 0.279 41 P C -0.522 176.899 177.300 0.201 0.000 1.239 41 P CA -0.420 62.766 63.100 0.142 0.000 0.789 41 P CB 0.593 32.362 31.700 0.115 0.000 0.933 42 I N 4.654 125.336 120.570 0.186 0.000 2.519 42 I HA 0.194 4.365 4.170 0.001 0.000 0.287 42 I C -1.852 174.329 176.117 0.107 0.000 1.047 42 I CA -2.100 59.290 61.300 0.150 0.000 1.381 42 I CB 0.522 38.573 38.000 0.085 0.000 1.417 42 I HN 0.205 nan 8.210 nan 0.000 0.540 43 P HA 0.199 nan 4.420 nan 0.000 0.271 43 P C -1.023 176.313 177.300 0.060 0.000 1.216 43 P CA -0.238 62.904 63.100 0.070 0.000 0.776 43 P CB 0.455 32.189 31.700 0.058 0.000 0.881 44 R N 2.638 123.172 120.500 0.057 0.000 2.288 44 R HA 0.585 4.926 4.340 0.001 0.000 0.326 44 R C -0.402 175.915 176.300 0.027 0.000 0.959 44 R CA -0.472 55.657 56.100 0.047 0.000 0.834 44 R CB 0.592 30.927 30.300 0.059 0.000 1.157 44 R HN 0.482 nan 8.270 nan 0.000 0.470 45 L N 0.049 121.280 121.223 0.012 0.000 2.301 45 L HA 0.503 4.844 4.340 0.001 0.000 0.249 45 L C -0.106 176.743 176.870 -0.034 0.000 1.069 45 L CA -0.969 53.869 54.840 -0.004 0.000 0.865 45 L CB 2.134 44.197 42.059 0.006 0.000 1.467 45 L HN 0.408 nan 8.230 nan 0.000 0.419 46 S N -0.637 115.037 115.700 -0.044 0.000 2.585 46 S HA 0.173 4.643 4.470 0.001 0.000 0.277 46 S C 0.481 175.031 174.600 -0.083 0.000 1.241 46 S CA -0.497 57.656 58.200 -0.079 0.000 1.041 46 S CB 1.534 64.692 63.200 -0.070 0.000 0.987 46 S HN 0.611 nan 8.310 nan 0.000 0.512 47 Q N 3.021 122.732 119.800 -0.149 0.000 2.364 47 Q HA -0.056 4.284 4.340 0.001 0.000 0.209 47 Q C 1.502 177.483 176.000 -0.031 0.000 0.977 47 Q CA 1.959 57.687 55.803 -0.125 0.000 0.885 47 Q CB -0.614 27.895 28.738 -0.382 0.000 0.941 47 Q HN 0.651 nan 8.270 nan 0.000 0.464 48 S N -1.051 114.616 115.700 -0.055 0.000 2.501 48 S HA -0.011 4.460 4.470 0.001 0.000 0.220 48 S C 0.617 175.206 174.600 -0.018 0.000 0.997 48 S CA 0.065 58.247 58.200 -0.029 0.000 0.919 48 S CB -0.208 62.966 63.200 -0.044 0.000 0.778 48 S HN 0.353 nan 8.310 nan 0.000 0.523 49 D N 4.104 124.492 120.400 -0.020 0.000 2.382 49 D HA 0.135 4.775 4.640 0.001 0.000 0.259 49 D C -1.270 175.029 176.300 -0.003 0.000 1.224 49 D CA -1.818 52.175 54.000 -0.011 0.000 0.894 49 D CB 1.421 42.215 40.800 -0.010 0.000 1.127 49 D HN 0.118 nan 8.370 nan 0.000 0.487 50 P HA -0.132 nan 4.420 nan 0.000 0.223 50 P C 1.100 178.400 177.300 -0.000 0.000 1.144 50 P CA 0.726 63.823 63.100 -0.005 0.000 0.783 50 P CB 0.399 32.094 31.700 -0.007 0.000 0.771 51 R N -0.160 120.343 120.500 0.005 0.000 2.115 51 R HA 0.036 4.376 4.340 0.001 0.000 0.226 51 R C 2.432 178.742 176.300 0.016 0.000 1.100 51 R CA 1.230 57.337 56.100 0.012 0.000 0.980 51 R CB -0.637 29.673 30.300 0.017 0.000 0.875 51 R HN 0.157 nan 8.270 nan 0.000 0.445 52 A N 0.723 123.553 122.820 0.016 0.000 1.929 52 A HA -0.154 4.166 4.320 0.001 0.000 0.216 52 A C 1.928 179.522 177.584 0.017 0.000 1.176 52 A CA 1.209 53.261 52.037 0.026 0.000 0.628 52 A CB -0.165 18.853 19.000 0.031 0.000 0.816 52 A HN 0.184 nan 8.150 nan 0.000 0.444 53 E N -0.001 120.199 120.200 0.001 0.000 2.208 53 E HA -0.153 4.198 4.350 0.001 0.000 0.193 53 E C 1.902 178.479 176.600 -0.038 0.000 0.988 53 E CA 1.272 57.653 56.400 -0.031 0.000 0.828 53 E CB -0.121 29.558 29.700 -0.036 0.000 0.763 53 E HN 0.730 nan 8.360 nan 0.000 0.478 54 E N -0.207 119.985 120.200 -0.013 0.000 2.072 54 E HA -0.153 4.197 4.350 0.001 0.000 0.190 54 E C 1.951 178.556 176.600 0.009 0.000 0.982 54 E CA 0.770 57.168 56.400 -0.003 0.000 0.803 54 E CB -0.032 29.673 29.700 0.008 0.000 0.755 54 E HN 0.311 nan 8.360 nan 0.000 0.453 55 L N 0.655 121.888 121.223 0.017 0.000 2.027 55 L HA -0.164 4.176 4.340 0.001 0.000 0.206 55 L C 2.555 179.455 176.870 0.051 0.000 1.074 55 L CA 0.895 55.755 54.840 0.034 0.000 0.745 55 L CB -0.275 41.805 42.059 0.035 0.000 0.898 55 L HN 0.243 nan 8.230 nan 0.000 0.433 56 I N -0.243 120.325 120.570 -0.003 0.000 2.179 56 I HA -0.280 3.890 4.170 0.001 0.000 0.242 56 I C 2.588 178.666 176.117 -0.066 0.000 1.088 56 I CA 1.182 62.404 61.300 -0.129 0.000 1.357 56 I CB -0.235 37.554 38.000 -0.351 0.000 1.051 56 I HN 0.275 nan 8.210 nan 0.000 0.409 57 E N 1.766 121.923 120.200 -0.072 0.000 2.160 57 E HA -0.230 4.120 4.350 0.001 0.000 0.195 57 E C 1.212 177.832 176.600 0.034 0.000 0.991 57 E CA 1.674 58.046 56.400 -0.048 0.000 0.810 57 E CB -0.362 29.304 29.700 -0.055 0.000 0.742 57 E HN 0.528 nan 8.360 nan 0.000 0.466 58 N N 0.496 119.232 118.700 0.060 0.000 2.276 58 N HA 0.080 4.821 4.740 0.001 0.000 0.212 58 N C -0.927 174.671 175.510 0.147 0.000 1.127 58 N CA 0.216 53.324 53.050 0.097 0.000 0.834 58 N CB 0.272 38.808 38.487 0.082 0.000 1.014 58 N HN 0.128 nan 8.380 nan 0.000 0.491 59 E N 0.888 121.200 120.200 0.187 0.000 2.210 59 E HA -0.240 4.111 4.350 0.001 0.000 0.201 59 E C -0.969 175.657 176.600 0.044 0.000 1.339 59 E CA 0.686 57.224 56.400 0.229 0.000 0.699 59 E CB -1.103 28.730 29.700 0.222 0.000 1.126 59 E HN 0.538 nan 8.360 nan 0.000 0.355 60 E N 0.487 120.658 120.200 -0.048 0.000 2.266 60 E HA 0.325 4.675 4.350 0.001 0.000 0.268 60 E C -2.386 173.950 176.600 -0.440 0.000 0.879 60 E CA -2.357 53.831 56.400 -0.353 0.000 0.762 60 E CB 1.936 31.579 29.700 -0.094 0.000 1.199 60 E HN -0.026 nan 8.360 nan 0.000 0.422 61 P HA 0.020 nan 4.420 nan 0.000 0.269 61 P C -0.821 176.378 177.300 -0.169 0.000 1.215 61 P CA -0.071 62.712 63.100 -0.529 0.000 0.780 61 P CB 1.005 32.315 31.700 -0.650 0.000 0.898 62 V N 2.580 122.490 119.914 -0.006 0.000 2.950 62 V HA 0.206 4.326 4.120 0.001 0.000 0.295 62 V C -1.220 174.933 176.094 0.098 0.000 1.297 62 V CA -0.777 61.557 62.300 0.058 0.000 0.962 62 V CB 2.545 34.424 31.823 0.094 0.000 1.081 62 V HN 0.208 nan 8.190 nan 0.000 0.432 63 V N 7.491 127.448 119.914 0.071 0.000 2.350 63 V HA 0.477 4.598 4.120 0.001 0.000 0.276 63 V C 0.028 176.146 176.094 0.040 0.000 1.028 63 V CA -0.363 61.980 62.300 0.073 0.000 0.860 63 V CB 1.338 33.203 31.823 0.070 0.000 0.990 63 V HN 0.696 nan 8.190 nan 0.000 0.453 64 L N 5.114 126.344 121.223 0.012 0.000 2.276 64 L HA 0.348 4.688 4.340 0.001 0.000 0.286 64 L C 1.538 178.331 176.870 -0.127 0.000 1.061 64 L CA -0.167 54.622 54.840 -0.085 0.000 0.807 64 L CB 1.640 43.590 42.059 -0.182 0.000 1.177 64 L HN 0.834 nan 8.230 nan 0.000 0.429 65 T N -3.043 111.438 114.554 -0.121 0.000 3.035 65 T HA -0.015 4.335 4.350 0.001 0.000 0.259 65 T C 0.578 175.178 174.700 -0.167 0.000 1.078 65 T CA 0.436 62.469 62.100 -0.110 0.000 1.132 65 T CB -0.043 68.787 68.868 -0.063 0.000 0.900 65 T HN 0.651 nan 8.240 nan 0.000 0.480 66 D N 1.674 121.935 120.400 -0.233 0.000 2.957 66 D HA 0.141 4.781 4.640 0.001 0.000 0.352 66 D C 1.193 177.248 176.300 -0.409 0.000 1.352 66 D CA -0.086 53.753 54.000 -0.268 0.000 0.831 66 D CB -0.000 40.676 40.800 -0.207 0.000 1.147 66 D HN 0.404 nan 8.370 nan 0.000 0.467 67 T N -3.286 110.936 114.554 -0.552 0.000 2.978 67 T HA -0.054 4.297 4.350 0.001 0.000 0.262 67 T C 1.025 175.370 174.700 -0.592 0.000 1.063 67 T CA 0.291 61.885 62.100 -0.844 0.000 1.140 67 T CB -0.314 67.782 68.868 -1.288 0.000 0.886 67 T HN 0.160 nan 8.240 nan 0.000 0.470 68 N N 0.175 118.619 118.700 -0.427 0.000 2.829 68 N HA -0.137 4.603 4.740 0.001 0.000 0.250 68 N C 0.676 176.001 175.510 -0.308 0.000 1.090 68 N CA 0.783 53.659 53.050 -0.290 0.000 0.781 68 N CB -1.565 36.749 38.487 -0.287 0.000 1.124 68 N HN 0.376 nan 8.380 nan 0.000 0.559 69 L N 1.282 122.227 121.223 -0.463 0.000 1.997 69 L HA -0.137 4.204 4.340 0.001 0.000 0.216 69 L C 1.747 178.233 176.870 -0.640 0.000 1.074 69 L CA 2.562 57.067 54.840 -0.558 0.000 0.763 69 L CB -0.288 41.363 42.059 -0.680 0.000 0.890 69 L HN 0.284 nan 8.230 nan 0.000 0.434 70 V N -3.802 115.736 119.914 -0.627 0.000 2.940 70 V HA 0.138 4.258 4.120 0.001 0.000 0.366 70 V C 1.537 177.375 176.094 -0.426 0.000 1.353 70 V CA -0.252 61.548 62.300 -0.832 0.000 1.232 70 V CB -1.356 29.885 31.823 -0.970 0.000 1.278 70 V HN 0.478 nan 8.190 nan 0.000 0.546 71 Y N 3.037 123.136 120.300 -0.335 0.000 2.062 71 Y HA -0.132 4.417 4.550 -0.002 0.000 0.276 71 Y C -0.629 175.161 175.900 -0.184 0.000 1.189 71 Y CA 2.657 60.619 58.100 -0.230 0.000 1.130 71 Y CB -1.657 36.701 38.460 -0.171 0.000 0.959 71 Y HN 0.401 nan 8.280 nan 0.000 0.499 72 P HA -0.114 nan 4.420 nan 0.000 0.221 72 P C 1.118 178.150 177.300 -0.447 0.000 1.145 72 P CA 2.237 65.080 63.100 -0.428 0.000 0.795 72 P CB -0.293 31.390 31.700 -0.029 0.000 0.775 73 A N -1.035 121.402 122.820 -0.638 0.000 2.178 73 A HA 0.021 4.341 4.320 0.001 0.000 0.211 73 A C 1.888 178.955 177.584 -0.862 0.000 1.157 73 A CA 0.386 51.570 52.037 -1.422 0.000 0.780 73 A CB -1.261 16.683 19.000 -1.761 0.000 0.828 73 A HN 0.114 nan 8.150 nan 0.000 0.476 74 L N -0.072 120.831 121.223 -0.533 0.000 2.349 74 L HA -0.203 4.138 4.340 0.001 0.000 0.220 74 L C 2.349 179.084 176.870 -0.224 0.000 1.130 74 L CA 1.739 56.386 54.840 -0.322 0.000 0.791 74 L CB -0.359 41.554 42.059 -0.243 0.000 0.918 74 L HN 0.615 nan 8.230 nan 0.000 0.444 75 K N -1.791 118.454 120.400 -0.258 0.000 2.400 75 K HA -0.051 4.269 4.320 0.001 0.000 0.194 75 K C 0.112 176.666 176.600 -0.078 0.000 1.033 75 K CA -0.391 55.788 56.287 -0.180 0.000 1.021 75 K CB -0.053 32.290 32.500 -0.261 0.000 0.808 75 K HN -0.046 nan 8.250 nan 0.000 0.505 76 W N 3.791 124.936 121.300 -0.258 0.000 2.209 76 W HA 0.083 4.743 4.660 0.000 0.000 0.344 76 W C 0.091 176.604 176.519 -0.010 0.000 1.285 76 W CA -0.182 57.092 57.345 -0.119 0.000 1.267 76 W CB 0.095 29.562 29.460 0.012 0.000 1.167 76 W HN 0.411 nan 8.180 nan 0.000 0.574 77 D N -1.433 119.143 120.400 0.292 0.000 2.710 77 D HA 0.141 4.781 4.640 0.001 0.000 0.276 77 D C 0.353 176.793 176.300 0.233 0.000 1.267 77 D CA -0.837 53.296 54.000 0.221 0.000 0.772 77 D CB 0.458 41.350 40.800 0.152 0.000 1.299 77 D HN 0.159 nan 8.370 nan 0.000 0.421 78 L N -0.312 121.047 121.223 0.227 0.000 2.013 78 L HA -0.180 4.160 4.340 0.001 0.000 0.212 78 L C 2.403 179.418 176.870 0.241 0.000 1.073 78 L CA 1.932 56.945 54.840 0.288 0.000 0.753 78 L CB -0.466 41.688 42.059 0.158 0.000 0.890 78 L HN 0.629 nan 8.230 nan 0.000 0.432 79 E N -0.480 119.813 120.200 0.156 0.000 2.058 79 E HA -0.288 4.063 4.350 0.001 0.000 0.194 79 E C 2.215 178.870 176.600 0.091 0.000 0.997 79 E CA 1.661 58.129 56.400 0.113 0.000 0.801 79 E CB -0.203 29.553 29.700 0.094 0.000 0.746 79 E HN 0.449 nan 8.360 nan 0.000 0.450 80 Y N 1.041 121.336 120.300 -0.009 0.000 2.145 80 Y HA -0.192 4.360 4.550 0.002 0.000 0.286 80 Y C 2.009 177.790 175.900 -0.199 0.000 1.145 80 Y CA 1.593 59.651 58.100 -0.069 0.000 1.148 80 Y CB -0.165 38.276 38.460 -0.032 0.000 0.981 80 Y HN 0.019 nan 8.280 nan 0.000 0.507 81 L N -0.002 121.112 121.223 -0.182 0.000 2.093 81 L HA -0.228 4.113 4.340 0.001 0.000 0.208 81 L C 2.632 179.094 176.870 -0.680 0.000 1.085 81 L CA 1.711 56.191 54.840 -0.600 0.000 0.755 81 L CB -0.644 40.977 42.059 -0.729 0.000 0.904 81 L HN 0.318 nan 8.230 nan 0.000 0.435 82 Q N 0.298 119.947 119.800 -0.253 0.000 2.084 82 Q HA -0.279 4.061 4.340 0.001 0.000 0.202 82 Q C 2.035 177.962 176.000 -0.121 0.000 0.978 82 Q CA 1.842 57.651 55.803 0.010 0.000 0.844 82 Q CB 0.114 28.986 28.738 0.223 0.000 0.898 82 Q HN 0.288 nan 8.270 nan 0.000 0.426 83 E N -0.165 119.927 120.200 -0.179 0.000 2.274 83 E HA -0.075 4.276 4.350 0.001 0.000 0.194 83 E C 0.766 177.196 176.600 -0.283 0.000 0.996 83 E CA 1.007 57.290 56.400 -0.195 0.000 0.840 83 E CB 0.277 29.868 29.700 -0.180 0.000 0.772 83 E HN 0.377 nan 8.360 nan 0.000 0.491 84 N N -0.786 117.656 118.700 -0.431 0.000 2.193 84 N HA 0.025 4.766 4.740 0.001 0.000 0.210 84 N C 0.837 176.127 175.510 -0.366 0.000 1.215 84 N CA 0.022 52.813 53.050 -0.432 0.000 0.901 84 N CB 0.435 38.528 38.487 -0.656 0.000 1.060 84 N HN 0.133 nan 8.380 nan 0.000 0.508 85 I N 1.225 121.542 120.570 -0.422 0.000 3.111 85 I HA 0.081 4.251 4.170 0.001 0.000 0.272 85 I C 1.076 177.125 176.117 -0.114 0.000 1.268 85 I CA 0.586 61.683 61.300 -0.338 0.000 1.467 85 I CB -0.452 37.193 38.000 -0.591 0.000 1.087 85 I HN 0.241 nan 8.210 nan 0.000 0.467 86 G N 0.846 109.589 108.800 -0.094 0.000 2.627 86 G HA2 -0.219 3.741 3.960 0.001 0.000 0.214 86 G HA3 -0.219 3.741 3.960 0.001 0.000 0.214 86 G C -0.123 174.829 174.900 0.085 0.000 1.331 86 G CA -0.008 45.090 45.100 -0.003 0.000 0.891 86 G HN 0.321 nan 8.290 nan 0.000 0.539 87 N N 0.744 119.509 118.700 0.108 0.000 2.480 87 N HA 0.358 5.098 4.740 0.001 0.000 0.281 87 N C 0.792 176.399 175.510 0.162 0.000 1.381 87 N CA 0.338 53.480 53.050 0.155 0.000 0.903 87 N CB 1.234 39.791 38.487 0.116 0.000 1.274 87 N HN 0.992 nan 8.380 nan 0.000 0.505 88 G N 0.410 109.323 108.800 0.189 0.000 2.588 88 G HA2 0.203 4.163 3.960 0.001 0.000 0.278 88 G HA3 0.203 4.163 3.960 0.001 0.000 0.278 88 G C -0.613 174.383 174.900 0.161 0.000 1.307 88 G CA -0.209 44.942 45.100 0.085 0.000 1.016 88 G HN 0.087 nan 8.290 nan 0.000 0.503 89 D N -0.975 119.438 120.400 0.022 0.000 2.255 89 D HA 0.467 5.107 4.640 0.001 0.000 0.249 89 D C -0.825 175.443 176.300 -0.053 0.000 1.078 89 D CA 0.373 54.412 54.000 0.065 0.000 0.896 89 D CB 1.269 42.068 40.800 -0.002 0.000 1.194 89 D HN 0.072 nan 8.370 nan 0.000 0.429 90 F N 0.853 120.779 119.950 -0.040 0.000 2.449 90 F HA 0.294 4.821 4.527 0.001 0.000 0.342 90 F C 0.334 176.058 175.800 -0.127 0.000 1.127 90 F CA -0.958 57.004 58.000 -0.064 0.000 0.975 90 F CB 1.535 40.505 39.000 -0.050 0.000 1.146 90 F HN 0.109 nan 8.300 nan 0.000 0.444 91 S N 2.663 118.336 115.700 -0.044 0.000 2.516 91 S HA 0.432 4.902 4.470 0.001 0.000 0.282 91 S C -0.293 174.173 174.600 -0.223 0.000 1.286 91 S CA -0.453 57.646 58.200 -0.169 0.000 1.066 91 S CB 0.506 63.601 63.200 -0.175 0.000 0.884 91 S HN 0.336 nan 8.310 nan 0.000 0.491 92 V N 4.824 124.559 119.914 -0.297 0.000 2.525 92 V HA 0.334 4.454 4.120 0.001 0.000 0.299 92 V C -1.204 174.766 176.094 -0.207 0.000 1.034 92 V CA -0.815 61.368 62.300 -0.195 0.000 0.863 92 V CB 0.921 32.700 31.823 -0.073 0.000 0.999 92 V HN 0.781 nan 8.190 nan 0.000 0.423 93 Y N 2.152 122.561 120.300 0.182 0.000 2.308 93 Y HA 0.607 5.157 4.550 0.000 0.000 0.329 93 Y C 0.804 176.952 175.900 0.413 0.000 1.111 93 Y CA 0.083 58.350 58.100 0.279 0.000 1.179 93 Y CB 1.869 40.536 38.460 0.346 0.000 1.201 93 Y HN 0.595 nan 8.280 nan 0.000 0.483 94 S N 1.683 117.637 115.700 0.424 0.000 2.621 94 S HA 0.938 5.409 4.470 0.001 0.000 0.302 94 S C -0.995 173.693 174.600 0.146 0.000 1.093 94 S CA -0.241 58.150 58.200 0.319 0.000 1.017 94 S CB 0.985 64.291 63.200 0.177 0.000 1.077 94 S HN 0.892 nan 8.310 nan 0.000 0.517 95 A N 1.205 124.029 122.820 0.007 0.000 2.605 95 A HA 0.575 4.895 4.320 0.001 0.000 0.294 95 A C 0.127 177.645 177.584 -0.109 0.000 1.062 95 A CA -0.120 51.798 52.037 -0.200 0.000 0.682 95 A CB 0.661 19.237 19.000 -0.707 0.000 1.278 95 A HN 1.179 nan 8.150 nan 0.000 0.410 96 S N -0.373 115.274 115.700 -0.088 0.000 2.577 96 S HA 0.394 4.864 4.470 0.001 0.000 0.219 96 S C 0.590 175.181 174.600 -0.014 0.000 0.962 96 S CA 0.687 58.871 58.200 -0.027 0.000 0.921 96 S CB -0.111 63.081 63.200 -0.013 0.000 0.789 96 S HN 1.493 nan 8.310 nan 0.000 0.497 97 T N 1.069 115.579 114.554 -0.074 0.000 2.883 97 T HA 0.335 4.685 4.350 0.001 0.000 0.296 97 T C 0.780 175.463 174.700 -0.028 0.000 1.117 97 T CA -0.614 61.478 62.100 -0.013 0.000 1.006 97 T CB 1.099 69.923 68.868 -0.074 0.000 1.191 97 T HN 0.376 nan 8.240 nan 0.000 0.508 98 H N 1.384 120.488 119.070 0.056 0.000 2.546 98 H HA 0.253 4.810 4.556 0.001 0.000 0.277 98 H C 0.002 175.468 175.328 0.229 0.000 1.004 98 H CA 0.185 56.338 56.048 0.176 0.000 1.231 98 H CB -0.016 29.859 29.762 0.188 0.000 1.382 98 H HN 0.329 nan 8.280 nan 0.000 0.580 99 K N 0.947 121.128 120.400 -0.364 0.000 2.262 99 K HA 0.195 4.515 4.320 0.001 0.000 0.282 99 K C -1.227 175.263 176.600 -0.183 0.000 1.066 99 K CA -0.590 55.569 56.287 -0.214 0.000 0.901 99 K CB 0.682 33.000 32.500 -0.304 0.000 1.089 99 K HN -0.008 nan 8.250 nan 0.000 0.476 100 F N 3.936 123.860 119.950 -0.043 0.000 2.318 100 F HA 0.177 4.705 4.527 0.001 0.000 0.356 100 F C 0.037 175.711 175.800 -0.210 0.000 1.109 100 F CA -0.939 57.021 58.000 -0.067 0.000 1.234 100 F CB 0.238 39.244 39.000 0.011 0.000 1.545 100 F HN 0.296 nan 8.300 nan 0.000 0.534 101 L N 3.285 124.393 121.223 -0.191 0.000 2.410 101 L HA 0.116 4.457 4.340 0.001 0.000 0.273 101 L C -0.399 176.076 176.870 -0.659 0.000 1.152 101 L CA -0.204 54.404 54.840 -0.385 0.000 0.855 101 L CB -0.074 41.727 42.059 -0.430 0.000 1.129 101 L HN 0.411 nan 8.230 nan 0.000 0.463 102 Y N 4.935 124.836 120.300 -0.665 0.000 2.346 102 Y HA 0.338 4.888 4.550 0.001 0.000 0.330 102 Y C -1.107 174.379 175.900 -0.691 0.000 1.178 102 Y CA -0.109 57.609 58.100 -0.637 0.000 1.331 102 Y CB 0.442 38.595 38.460 -0.513 0.000 1.253 102 Y HN 0.490 nan 8.280 nan 0.000 0.529 103 Y N 3.871 123.558 120.300 -1.021 0.000 2.361 103 Y HA 0.218 4.769 4.550 0.001 0.000 0.337 103 Y C -0.490 174.894 175.900 -0.861 0.000 0.965 103 Y CA -1.577 56.127 58.100 -0.659 0.000 1.091 103 Y CB 1.251 39.557 38.460 -0.256 0.000 1.182 103 Y HN 0.534 nan 8.280 nan 0.000 0.450 104 D N 3.165 123.353 120.400 -0.352 0.000 2.347 104 D HA 0.114 4.755 4.640 0.001 0.000 0.235 104 D C 0.361 176.596 176.300 -0.107 0.000 1.149 104 D CA 0.099 53.978 54.000 -0.202 0.000 0.850 104 D CB 1.000 41.749 40.800 -0.085 0.000 1.061 104 D HN 0.807 nan 8.370 nan 0.000 0.487 105 E N 2.468 122.629 120.200 -0.064 0.000 2.208 105 E HA -0.118 4.233 4.350 0.001 0.000 0.193 105 E C 1.358 177.948 176.600 -0.017 0.000 0.988 105 E CA 0.673 57.059 56.400 -0.024 0.000 0.828 105 E CB 0.377 30.074 29.700 -0.005 0.000 0.763 105 E HN 0.440 nan 8.360 nan 0.000 0.478 106 K N 0.905 121.296 120.400 -0.014 0.000 2.280 106 K HA -0.091 4.230 4.320 0.001 0.000 0.202 106 K C 1.733 178.329 176.600 -0.006 0.000 1.047 106 K CA 0.877 57.162 56.287 -0.005 0.000 0.942 106 K CB 0.106 32.606 32.500 0.000 0.000 0.739 106 K HN -0.046 nan 8.250 nan 0.000 0.457 107 K N -0.054 120.327 120.400 -0.032 0.000 2.379 107 K HA 0.156 4.476 4.320 0.001 0.000 0.194 107 K C 1.525 178.083 176.600 -0.070 0.000 1.031 107 K CA 0.188 56.450 56.287 -0.042 0.000 1.037 107 K CB 0.278 32.721 32.500 -0.094 0.000 0.824 107 K HN 0.086 nan 8.250 nan 0.000 0.516 108 M N 0.271 119.833 119.600 -0.063 0.000 2.632 108 M HA -0.080 4.401 4.480 0.001 0.000 0.256 108 M C 2.021 178.340 176.300 0.033 0.000 1.080 108 M CA 0.750 56.036 55.300 -0.022 0.000 1.084 108 M CB -0.169 32.467 32.600 0.060 0.000 1.439 108 M HN 0.174 nan 8.290 nan 0.000 0.509 109 A N 1.089 123.924 122.820 0.024 0.000 1.854 109 A HA -0.127 4.193 4.320 0.001 0.000 0.214 109 A C 2.016 179.619 177.584 0.033 0.000 1.192 109 A CA 1.993 54.046 52.037 0.027 0.000 0.611 109 A CB -1.571 17.439 19.000 0.017 0.000 0.832 109 A HN 0.543 nan 8.150 nan 0.000 0.442 110 N N -0.164 118.567 118.700 0.051 0.000 2.004 110 N HA -0.159 4.582 4.740 0.001 0.000 0.196 110 N C 0.690 176.210 175.510 0.015 0.000 1.080 110 N CA 1.633 54.709 53.050 0.044 0.000 0.881 110 N CB -1.238 nan 38.487 nan 0.000 1.073 110 N HN 0.290 nan 8.380 nan 0.000 0.439 111 F N 1.574 121.446 119.950 -0.130 0.000 2.506 111 F HA 0.161 4.689 4.527 0.001 0.000 0.353 111 F C 1.810 177.591 175.800 -0.031 0.000 1.194 111 F CA 0.103 58.031 58.000 -0.119 0.000 1.048 111 F CB -0.094 38.718 39.000 -0.313 0.000 1.160 111 F HN 0.490 nan 8.300 nan 0.000 0.598 112 Q N 3.109 122.960 119.800 0.085 0.000 2.020 112 Q HA -0.163 4.178 4.340 0.001 0.000 0.198 112 Q C 1.283 177.360 176.000 0.129 0.000 0.974 112 Q CA 1.210 57.065 55.803 0.086 0.000 0.829 112 Q CB -0.031 28.723 28.738 0.025 0.000 0.894 112 Q HN 0.659 nan 8.270 nan 0.000 0.433 113 N N 0.738 119.516 118.700 0.129 0.000 3.103 113 N HA -0.032 4.708 4.740 0.001 0.000 0.305 113 N C -1.349 174.303 175.510 0.235 0.000 1.232 113 N CA 0.199 53.327 53.050 0.131 0.000 1.190 113 N CB -0.151 38.397 38.487 0.101 0.000 1.461 113 N HN 0.087 nan 8.380 nan 0.000 0.538 114 F N 0.786 120.745 119.950 0.015 0.000 2.569 114 F HA 0.522 5.049 4.527 0.001 0.000 0.312 114 F C -1.074 174.671 175.800 -0.092 0.000 1.109 114 F CA -1.118 56.870 58.000 -0.020 0.000 0.919 114 F CB 2.070 41.044 39.000 -0.044 0.000 1.211 114 F HN 0.192 nan 8.300 nan 0.000 0.446 115 K N 6.866 126.683 120.400 -0.971 0.000 2.652 115 K HA 0.463 4.783 4.320 0.001 0.000 0.249 115 K C -2.965 173.019 176.600 -1.027 0.000 0.986 115 K CA -1.639 54.164 56.287 -0.806 0.000 0.867 115 K CB 1.739 34.017 32.500 -0.370 0.000 1.201 115 K HN 0.367 nan 8.250 nan 0.000 0.450 116 P HA 0.046 nan 4.420 nan 0.000 0.266 116 P C -0.039 177.004 177.300 -0.428 0.000 1.193 116 P CA -0.294 62.100 63.100 -1.178 0.000 0.770 116 P CB 0.568 31.660 31.700 -1.012 0.000 0.836 117 R N 0.508 120.985 120.500 -0.039 0.000 2.334 117 R HA 0.176 4.516 4.340 0.001 0.000 0.216 117 R C 0.232 176.555 176.300 0.039 0.000 0.905 117 R CA 0.352 56.470 56.100 0.030 0.000 1.064 117 R CB -0.309 30.039 30.300 0.081 0.000 1.046 117 R HN 0.600 nan 8.270 nan 0.000 0.508 118 S N 0.045 115.834 115.700 0.149 0.000 2.562 118 S HA 0.416 4.886 4.470 0.001 0.000 0.274 118 S C -1.116 173.601 174.600 0.195 0.000 1.160 118 S CA -0.976 57.305 58.200 0.135 0.000 0.933 118 S CB 1.768 65.050 63.200 0.136 0.000 1.100 118 S HN 0.002 nan 8.310 nan 0.000 0.468 119 N N 2.404 121.196 118.700 0.153 0.000 2.443 119 N HA 0.391 5.131 4.740 0.001 0.000 0.295 119 N C -0.462 175.149 175.510 0.169 0.000 1.076 119 N CA -0.644 52.481 53.050 0.124 0.000 0.919 119 N CB 1.788 40.299 38.487 0.040 0.000 1.176 119 N HN 0.722 nan 8.380 nan 0.000 0.487 120 R N 0.736 121.292 120.500 0.094 0.000 2.457 120 R HA 0.284 4.624 4.340 0.001 0.000 0.284 120 R C -0.689 175.543 176.300 -0.112 0.000 1.024 120 R CA -0.304 55.720 56.100 -0.128 0.000 1.025 120 R CB 0.916 31.134 30.300 -0.137 0.000 1.063 120 R HN 0.678 nan 8.270 nan 0.000 0.493 121 E N 2.265 122.362 120.200 -0.172 0.000 2.347 121 E HA 0.131 4.481 4.350 0.001 0.000 0.285 121 E C -1.356 175.188 176.600 -0.092 0.000 0.925 121 E CA -0.712 55.635 56.400 -0.088 0.000 0.779 121 E CB 1.298 30.977 29.700 -0.034 0.000 1.233 121 E HN 0.507 nan 8.360 nan 0.000 0.414 122 E N 3.992 124.157 120.200 -0.058 0.000 2.319 122 E HA 0.522 4.872 4.350 0.001 0.000 0.268 122 E C 0.135 176.732 176.600 -0.005 0.000 1.050 122 E CA -0.176 56.204 56.400 -0.033 0.000 0.878 122 E CB 1.433 31.117 29.700 -0.027 0.000 1.066 122 E HN 0.635 nan 8.360 nan 0.000 0.406 123 M N -1.224 118.394 119.600 0.030 0.000 3.015 123 M HA 0.408 4.888 4.480 0.001 0.000 0.272 123 M C -1.302 175.040 176.300 0.070 0.000 1.085 123 M CA -1.170 54.141 55.300 0.017 0.000 0.795 123 M CB 1.313 33.903 32.600 -0.018 0.000 1.632 123 M HN -0.110 nan 8.290 nan 0.000 0.535 124 K N 0.589 120.968 120.400 -0.035 0.000 2.126 124 K HA 0.349 4.669 4.320 0.001 0.000 0.257 124 K C 0.285 176.796 176.600 -0.147 0.000 1.007 124 K CA -0.387 55.893 56.287 -0.012 0.000 0.928 124 K CB 0.720 33.174 32.500 -0.077 0.000 1.013 124 K HN 0.737 nan 8.250 nan 0.000 0.473 125 F N 2.193 121.940 119.950 -0.338 0.000 2.091 125 F HA -0.296 4.232 4.527 0.001 0.000 0.299 125 F C 2.501 178.209 175.800 -0.154 0.000 1.103 125 F CA 2.482 60.221 58.000 -0.436 0.000 1.228 125 F CB -0.326 38.320 39.000 -0.589 0.000 0.984 125 F HN 0.845 nan 8.300 nan 0.000 0.477 126 H N -1.382 117.718 119.070 0.049 0.000 2.421 126 H HA -0.091 4.465 4.556 0.001 0.000 0.298 126 H C 1.807 177.103 175.328 -0.054 0.000 1.087 126 H CA 1.855 57.902 56.048 -0.001 0.000 1.330 126 H CB -1.025 28.749 29.762 0.020 0.000 1.388 126 H HN 0.429 nan 8.280 nan 0.000 0.526 127 E N -0.355 119.438 120.200 -0.678 0.000 2.106 127 E HA -0.117 4.233 4.350 0.001 0.000 0.192 127 E C 1.601 178.104 176.600 -0.163 0.000 0.984 127 E CA 0.969 57.141 56.400 -0.380 0.000 0.806 127 E CB -0.208 29.269 29.700 -0.373 0.000 0.750 127 E HN 0.508 nan 8.360 nan 0.000 0.458 128 F N 1.365 121.105 119.950 -0.349 0.000 2.113 128 F HA -0.175 4.352 4.527 0.000 0.000 0.297 128 F C 2.007 177.626 175.800 -0.302 0.000 1.103 128 F CA 0.988 58.786 58.000 -0.336 0.000 1.248 128 F CB -0.413 38.279 39.000 -0.513 0.000 0.999 128 F HN -0.226 nan 8.300 nan 0.000 0.475 129 V N 0.748 120.314 119.914 -0.581 0.000 2.407 129 V HA -0.281 3.840 4.120 0.001 0.000 0.248 129 V C 2.288 178.181 176.094 -0.334 0.000 1.055 129 V CA 2.177 64.151 62.300 -0.542 0.000 1.049 129 V CB -0.869 30.795 31.823 -0.266 0.000 0.662 129 V HN 0.366 nan 8.190 nan 0.000 0.455 130 E N 0.311 120.390 120.200 -0.202 0.000 2.017 130 E HA -0.236 4.114 4.350 0.001 0.000 0.193 130 E C 2.344 178.862 176.600 -0.136 0.000 0.997 130 E CA 1.436 57.769 56.400 -0.111 0.000 0.804 130 E CB -0.201 29.478 29.700 -0.036 0.000 0.757 130 E HN 0.565 nan 8.360 nan 0.000 0.448 131 K N 0.517 120.828 120.400 -0.149 0.000 2.103 131 K HA -0.137 4.183 4.320 0.001 0.000 0.207 131 K C 2.156 178.658 176.600 -0.164 0.000 1.048 131 K CA 0.634 56.853 56.287 -0.114 0.000 0.930 131 K CB -0.111 32.354 32.500 -0.058 0.000 0.716 131 K HN 0.096 nan 8.250 nan 0.000 0.444 132 L N 1.642 122.668 121.223 -0.328 0.000 2.046 132 L HA -0.214 4.126 4.340 0.001 0.000 0.208 132 L C 2.308 179.061 176.870 -0.195 0.000 1.077 132 L CA 1.802 56.438 54.840 -0.339 0.000 0.747 132 L CB -0.700 40.985 42.059 -0.622 0.000 0.896 132 L HN 0.288 nan 8.230 nan 0.000 0.432 133 Q N -0.851 118.841 119.800 -0.181 0.000 2.083 133 Q HA -0.173 4.167 4.340 0.001 0.000 0.198 133 Q C 1.778 177.736 176.000 -0.070 0.000 0.969 133 Q CA 1.460 57.198 55.803 -0.109 0.000 0.838 133 Q CB 0.219 28.899 28.738 -0.096 0.000 0.900 133 Q HN 0.450 nan 8.270 nan 0.000 0.436 134 D N 0.334 120.693 120.400 -0.068 0.000 2.116 134 D HA -0.196 4.445 4.640 0.001 0.000 0.193 134 D C 1.850 178.133 176.300 -0.029 0.000 0.998 134 D CA 1.320 55.296 54.000 -0.040 0.000 0.836 134 D CB -0.162 40.618 40.800 -0.033 0.000 0.951 134 D HN 0.364 nan 8.370 nan 0.000 0.449 135 I N 0.935 121.486 120.570 -0.032 0.000 2.142 135 I HA -0.280 3.890 4.170 0.001 0.000 0.240 135 I C 2.627 178.736 176.117 -0.013 0.000 1.078 135 I CA 1.002 62.294 61.300 -0.014 0.000 1.343 135 I CB -0.396 37.601 38.000 -0.005 0.000 1.046 135 I HN -0.016 nan 8.210 nan 0.000 0.405 136 Q N 0.857 120.641 119.800 -0.026 0.000 1.998 136 Q HA -0.324 4.017 4.340 0.001 0.000 0.209 136 Q C 2.220 178.213 176.000 -0.012 0.000 1.002 136 Q CA 2.442 58.233 55.803 -0.020 0.000 0.858 136 Q CB -0.437 28.281 28.738 -0.033 0.000 0.932 136 Q HN 0.646 nan 8.270 nan 0.000 0.416 137 Q N 0.665 120.455 119.800 -0.016 0.000 2.437 137 Q HA -0.157 4.184 4.340 0.001 0.000 0.210 137 Q C 1.664 177.661 176.000 -0.005 0.000 0.972 137 Q CA 1.324 57.121 55.803 -0.010 0.000 0.903 137 Q CB -0.059 28.671 28.738 -0.013 0.000 0.967 137 Q HN 0.378 nan 8.270 nan 0.000 0.486 138 R N -0.736 119.761 120.500 -0.004 0.000 2.121 138 R HA 0.323 4.664 4.340 0.001 0.000 0.206 138 R C 1.228 177.530 176.300 0.004 0.000 1.094 138 R CA 0.772 56.872 56.100 -0.000 0.000 1.055 138 R CB 0.133 30.433 30.300 0.000 0.000 0.964 138 R HN 0.207 nan 8.270 nan 0.000 0.473 139 G N 0.571 109.374 108.800 0.006 0.000 2.173 139 G HA2 -0.113 3.847 3.960 0.001 0.000 0.142 139 G HA3 -0.113 3.847 3.960 0.001 0.000 0.142 139 G C 0.367 175.276 174.900 0.016 0.000 1.019 139 G CA -0.468 44.639 45.100 0.011 0.000 0.699 139 G HN 0.642 nan 8.290 nan 0.000 0.495 140 G N -0.353 108.456 108.800 0.015 0.000 2.794 140 G HA2 0.383 4.344 3.960 0.001 0.000 0.249 140 G HA3 0.383 4.344 3.960 0.001 0.000 0.249 140 G C 0.615 175.534 174.900 0.032 0.000 1.236 140 G CA 0.340 45.453 45.100 0.022 0.000 0.880 140 G HN 0.153 nan 8.290 nan 0.000 0.586 141 E N -0.724 119.498 120.200 0.037 0.000 2.498 141 E HA 0.046 4.397 4.350 0.001 0.000 0.203 141 E C 0.872 177.510 176.600 0.063 0.000 1.013 141 E CA -0.139 56.290 56.400 0.049 0.000 0.927 141 E CB 0.427 30.154 29.700 0.044 0.000 1.012 141 E HN 0.719 nan 8.360 nan 0.000 0.482 142 E N 1.310 121.546 120.200 0.061 0.000 2.404 142 E HA 0.099 4.449 4.350 0.001 0.000 0.261 142 E C -0.369 176.305 176.600 0.123 0.000 1.074 142 E CA 0.123 56.570 56.400 0.079 0.000 0.917 142 E CB 0.677 30.418 29.700 0.068 0.000 0.965 142 E HN -0.108 nan 8.360 nan 0.000 0.433 143 R N 2.966 123.575 120.500 0.181 0.000 2.686 143 R HA 0.530 4.870 4.340 0.001 0.000 0.286 143 R C -0.946 175.633 176.300 0.466 0.000 0.969 143 R CA -0.705 55.588 56.100 0.321 0.000 0.898 143 R CB 1.356 31.916 30.300 0.433 0.000 1.183 143 R HN 0.448 nan 8.270 nan 0.000 0.456 144 L N 2.108 123.582 121.223 0.419 0.000 2.370 144 L HA 0.546 4.887 4.340 0.001 0.000 0.266 144 L C -1.431 175.604 176.870 0.273 0.000 1.002 144 L CA -1.081 54.014 54.840 0.425 0.000 0.818 144 L CB 1.801 44.088 42.059 0.380 0.000 1.325 144 L HN 0.519 nan 8.230 nan 0.000 0.418 145 Y N 2.860 123.216 120.300 0.092 0.000 2.315 145 Y HA 0.414 4.964 4.550 0.001 0.000 0.324 145 Y C -0.977 174.904 175.900 -0.031 0.000 1.062 145 Y CA -0.907 57.105 58.100 -0.146 0.000 1.159 145 Y CB 1.871 39.927 38.460 -0.673 0.000 1.145 145 Y HN 0.426 nan 8.280 nan 0.000 0.442 146 L N 6.203 127.525 121.223 0.165 0.000 2.281 146 L HA 0.465 4.806 4.340 0.001 0.000 0.285 146 L C -0.878 176.079 176.870 0.145 0.000 1.074 146 L CA 0.160 54.941 54.840 -0.098 0.000 0.817 146 L CB 0.405 42.072 42.059 -0.654 0.000 1.168 146 L HN 0.665 nan 8.230 nan 0.000 0.434 147 Q N 5.004 124.892 119.800 0.147 0.000 2.490 147 Q HA 0.347 4.687 4.340 0.001 0.000 0.255 147 Q C -1.410 174.669 176.000 0.132 0.000 0.997 147 Q CA -0.504 55.391 55.803 0.154 0.000 0.709 147 Q CB 1.908 30.755 28.738 0.182 0.000 1.255 147 Q HN 0.509 nan 8.270 nan 0.000 0.486 148 Q N 0.992 120.849 119.800 0.095 0.000 2.347 148 Q HA 0.379 4.719 4.340 0.001 0.000 0.271 148 Q C -1.103 174.888 176.000 -0.015 0.000 1.064 148 Q CA -0.322 55.482 55.803 0.002 0.000 0.800 148 Q CB 2.036 30.721 28.738 -0.089 0.000 1.304 148 Q HN 0.397 nan 8.270 nan 0.000 0.438 149 T N 3.879 118.407 114.554 -0.044 0.000 2.901 149 T HA 0.299 4.650 4.350 0.001 0.000 0.301 149 T C 0.044 174.688 174.700 -0.094 0.000 1.012 149 T CA -0.208 61.874 62.100 -0.030 0.000 1.135 149 T CB 0.117 68.976 68.868 -0.015 0.000 0.936 149 T HN 0.476 nan 8.240 nan 0.000 0.539 150 L N 4.607 125.799 121.223 -0.052 0.000 2.367 150 L HA 0.346 4.686 4.340 0.001 0.000 0.275 150 L C 0.640 177.410 176.870 -0.167 0.000 1.129 150 L CA -0.412 54.372 54.840 -0.094 0.000 0.839 150 L CB 0.107 42.154 42.059 -0.019 0.000 1.133 150 L HN 0.828 nan 8.230 nan 0.000 0.453 151 N N -0.221 118.357 118.700 -0.204 0.000 3.387 151 N HA 0.200 4.941 4.740 0.001 0.000 0.322 151 N C 0.051 175.440 175.510 -0.201 0.000 1.588 151 N CA -0.784 52.147 53.050 -0.198 0.000 0.778 151 N CB 0.359 38.751 38.487 -0.159 0.000 1.883 151 N HN 0.238 nan 8.380 nan 0.000 0.628 152 D N -0.796 119.509 120.400 -0.159 0.000 2.228 152 D HA -0.134 4.507 4.640 0.001 0.000 0.203 152 D C 0.968 177.200 176.300 -0.112 0.000 0.988 152 D CA 2.039 55.960 54.000 -0.132 0.000 0.864 152 D CB -0.424 40.318 40.800 -0.098 0.000 0.928 152 D HN 0.765 nan 8.370 nan 0.000 0.469 153 T N -1.447 113.042 114.554 -0.109 0.000 3.188 153 T HA 0.153 4.504 4.350 0.001 0.000 0.250 153 T C 0.897 175.555 174.700 -0.069 0.000 1.077 153 T CA -0.385 61.668 62.100 -0.079 0.000 0.967 153 T CB -0.517 68.312 68.868 -0.065 0.000 1.006 153 T HN -0.054 nan 8.240 nan 0.000 0.552 154 V N -0.553 119.303 119.914 -0.096 0.000 3.003 154 V HA 0.784 4.905 4.120 0.001 0.000 0.305 154 V C 1.205 177.244 176.094 -0.092 0.000 1.078 154 V CA -0.961 61.285 62.300 -0.090 0.000 1.083 154 V CB 0.054 31.806 31.823 -0.119 0.000 1.039 154 V HN 0.353 nan 8.190 nan 0.000 0.481 155 G N 2.174 110.909 108.800 -0.109 0.000 2.732 155 G HA2 0.157 4.117 3.960 0.001 0.000 0.244 155 G HA3 0.157 4.117 3.960 0.001 0.000 0.244 155 G C 0.629 175.479 174.900 -0.083 0.000 1.226 155 G CA -0.099 44.937 45.100 -0.106 0.000 0.860 155 G HN 0.904 nan 8.290 nan 0.000 0.583 156 R N -0.190 120.271 120.500 -0.065 0.000 2.073 156 R HA -0.054 4.287 4.340 0.001 0.000 0.234 156 R C 2.629 178.924 176.300 -0.009 0.000 1.134 156 R CA 1.668 57.748 56.100 -0.033 0.000 0.952 156 R CB -0.166 30.119 30.300 -0.025 0.000 0.850 156 R HN 0.511 nan 8.270 nan 0.000 0.433 157 K N 0.157 120.540 120.400 -0.027 0.000 2.097 157 K HA -0.075 4.245 4.320 0.001 0.000 0.206 157 K C 1.969 178.627 176.600 0.097 0.000 1.049 157 K CA 0.965 57.271 56.287 0.032 0.000 0.933 157 K CB -0.052 32.438 32.500 -0.017 0.000 0.717 157 K HN 0.076 nan 8.250 nan 0.000 0.442 158 I N 0.957 121.531 120.570 0.007 0.000 2.226 158 I HA -0.222 3.949 4.170 0.001 0.000 0.245 158 I C 2.281 178.485 176.117 0.146 0.000 1.100 158 I CA 1.303 62.641 61.300 0.062 0.000 1.374 158 I CB -1.047 36.884 38.000 -0.115 0.000 1.057 158 I HN -0.075 nan 8.210 nan 0.000 0.413 159 V N 0.315 120.265 119.914 0.059 0.000 2.407 159 V HA -0.272 3.848 4.120 0.001 0.000 0.248 159 V C 2.662 178.841 176.094 0.142 0.000 1.055 159 V CA 1.299 63.640 62.300 0.068 0.000 1.049 159 V CB -0.552 31.273 31.823 0.005 0.000 0.662 159 V HN 0.309 nan 8.190 nan 0.000 0.455 160 M N -0.302 119.375 119.600 0.129 0.000 2.086 160 M HA -0.137 4.344 4.480 0.001 0.000 0.261 160 M C 2.049 178.445 176.300 0.161 0.000 1.067 160 M CA 1.705 57.087 55.300 0.136 0.000 1.116 160 M CB -1.282 31.393 32.600 0.125 0.000 1.348 160 M HN 0.371 nan 8.290 nan 0.000 0.407 161 D N -0.091 120.443 120.400 0.224 0.000 2.092 161 D HA -0.182 4.458 4.640 0.001 0.000 0.193 161 D C 1.837 178.121 176.300 -0.026 0.000 0.994 161 D CA 1.141 55.284 54.000 0.237 0.000 0.828 161 D CB -0.674 40.461 40.800 0.558 0.000 0.963 161 D HN 0.279 nan 8.370 nan 0.000 0.450 162 F N 1.449 121.216 119.950 -0.305 0.000 2.087 162 F HA -0.213 4.315 4.527 0.001 0.000 0.299 162 F C 2.227 177.793 175.800 -0.389 0.000 1.100 162 F CA 1.327 58.796 58.000 -0.885 0.000 1.226 162 F CB -0.291 38.525 39.000 -0.306 0.000 0.983 162 F HN -0.095 nan 8.300 nan 0.000 0.479 163 L N -0.450 120.855 121.223 0.137 0.000 2.191 163 L HA -0.127 4.213 4.340 0.001 0.000 0.212 163 L C 2.559 179.590 176.870 0.269 0.000 1.103 163 L CA 1.045 56.033 54.840 0.248 0.000 0.769 163 L CB -1.288 40.885 42.059 0.190 0.000 0.908 163 L HN 0.339 nan 8.230 nan 0.000 0.438 164 G N -0.776 108.115 108.800 0.153 0.000 2.744 164 G HA2 -0.084 3.877 3.960 0.001 0.000 0.211 164 G HA3 -0.084 3.877 3.960 0.001 0.000 0.211 164 G C 0.563 175.610 174.900 0.245 0.000 1.143 164 G CA -0.368 44.852 45.100 0.200 0.000 0.788 164 G HN 0.006 nan 8.290 nan 0.000 0.534 165 F N 0.720 120.601 119.950 -0.116 0.000 2.589 165 F HA 0.106 4.633 4.527 -0.000 0.000 0.352 165 F C 1.016 176.482 175.800 -0.556 0.000 1.168 165 F CA -1.289 56.407 58.000 -0.506 0.000 1.353 165 F CB 0.218 38.598 39.000 -1.032 0.000 1.116 165 F HN 0.008 nan 8.300 nan 0.000 0.608 166 N N 2.336 120.854 118.700 -0.304 0.000 3.103 166 N HA -0.047 4.694 4.740 0.001 0.000 0.305 166 N C 0.707 176.138 175.510 -0.132 0.000 1.232 166 N CA -0.025 52.928 53.050 -0.162 0.000 1.190 166 N CB -0.438 37.958 38.487 -0.152 0.000 1.461 166 N HN 0.494 nan 8.380 nan 0.000 0.538 167 W N 0.882 122.253 121.300 0.118 0.000 2.392 167 W HA -0.092 4.569 4.660 0.001 0.000 0.279 167 W C 2.112 178.668 176.519 0.060 0.000 1.225 167 W CA 0.169 57.578 57.345 0.106 0.000 1.233 167 W CB -0.233 29.287 29.460 0.100 0.000 1.122 167 W HN 0.422 nan 8.180 nan 0.000 0.561 168 N N -0.177 118.666 118.700 0.238 0.000 2.069 168 N HA -0.268 4.472 4.740 0.001 0.000 0.191 168 N C 1.473 177.028 175.510 0.075 0.000 1.031 168 N CA 2.061 55.194 53.050 0.138 0.000 0.852 168 N CB -0.783 37.768 38.487 0.108 0.000 1.018 168 N HN 0.237 nan 8.380 nan 0.000 0.423 169 W N 0.770 122.010 121.300 -0.101 0.000 2.378 169 W HA 0.048 4.710 4.660 0.003 0.000 0.313 169 W C 2.184 178.565 176.519 -0.229 0.000 1.197 169 W CA 1.187 58.422 57.345 -0.183 0.000 1.304 169 W CB -0.650 28.658 29.460 -0.253 0.000 1.148 169 W HN 0.156 nan 8.180 nan 0.000 0.494 170 I N 1.182 121.568 120.570 -0.307 0.000 2.252 170 I HA -0.356 3.814 4.170 0.001 0.000 0.245 170 I C 1.909 177.812 176.117 -0.355 0.000 1.102 170 I CA 1.740 62.682 61.300 -0.596 0.000 1.385 170 I CB -0.492 37.358 38.000 -0.251 0.000 1.064 170 I HN -0.007 nan 8.210 nan 0.000 0.414 171 N N 1.024 119.689 118.700 -0.058 0.000 2.149 171 N HA -0.251 4.490 4.740 0.001 0.000 0.188 171 N C 1.731 177.141 175.510 -0.167 0.000 1.019 171 N CA 1.179 54.232 53.050 0.005 0.000 0.857 171 N CB -0.330 38.225 38.487 0.113 0.000 0.997 171 N HN 0.366 nan 8.380 nan 0.000 0.426 172 K N 0.508 120.750 120.400 -0.262 0.000 2.148 172 K HA -0.052 4.268 4.320 0.001 0.000 0.204 172 K C 1.650 177.971 176.600 -0.465 0.000 1.050 172 K CA 0.813 56.915 56.287 -0.308 0.000 0.942 172 K CB 0.214 32.539 32.500 -0.292 0.000 0.724 172 K HN 0.130 nan 8.250 nan 0.000 0.446 173 Q N 0.422 119.805 119.800 -0.695 0.000 2.079 173 Q HA -0.211 4.129 4.340 0.001 0.000 0.200 173 Q C 2.011 177.527 176.000 -0.806 0.000 0.974 173 Q CA 1.377 56.685 55.803 -0.825 0.000 0.840 173 Q CB -0.142 27.959 28.738 -1.062 0.000 0.898 173 Q HN 0.484 nan 8.270 nan 0.000 0.430 174 Q N -0.154 119.278 119.800 -0.613 0.000 2.030 174 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 174 Q C 1.938 177.727 176.000 -0.352 0.000 0.986 174 Q CA 1.866 57.394 55.803 -0.458 0.000 0.843 174 Q CB -0.381 28.262 28.738 -0.159 0.000 0.904 174 Q HN 0.394 nan 8.270 nan 0.000 0.420 175 G N 0.779 109.421 108.800 -0.263 0.000 2.433 175 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 175 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 175 G C 1.324 176.078 174.900 -0.244 0.000 1.186 175 G CA 0.893 45.879 45.100 -0.189 0.000 0.779 175 G HN 0.319 nan 8.290 nan 0.000 0.543 176 K N -0.117 120.089 120.400 -0.322 0.000 2.152 176 K HA -0.056 4.264 4.320 0.001 0.000 0.206 176 K C 2.416 178.808 176.600 -0.345 0.000 1.048 176 K CA 0.808 56.912 56.287 -0.305 0.000 0.933 176 K CB -0.000 32.303 32.500 -0.328 0.000 0.721 176 K HN 0.070 nan 8.250 nan 0.000 0.447 177 R N -0.768 119.401 120.500 -0.553 0.000 2.300 177 R HA 0.084 4.424 4.340 0.001 0.000 0.199 177 R C 1.236 177.369 176.300 -0.278 0.000 0.920 177 R CA 0.733 56.477 56.100 -0.594 0.000 1.046 177 R CB -0.041 29.376 30.300 -1.472 0.000 0.984 177 R HN 0.402 nan 8.270 nan 0.000 0.493 178 G N 0.682 109.367 108.800 -0.192 0.000 2.155 178 G HA2 -0.233 3.728 3.960 0.001 0.000 0.257 178 G HA3 -0.233 3.728 3.960 0.001 0.000 0.257 178 G C -0.095 174.903 174.900 0.164 0.000 0.983 178 G CA 0.253 45.351 45.100 -0.004 0.000 0.676 178 G HN 0.146 nan 8.290 nan 0.000 0.528 179 W N 0.366 121.656 121.300 -0.015 0.000 2.186 179 W HA 0.474 5.134 4.660 0.000 0.000 0.355 179 W C 1.382 177.950 176.519 0.082 0.000 1.293 179 W CA 0.054 57.417 57.345 0.030 0.000 1.316 179 W CB -0.401 29.061 29.460 0.004 0.000 1.212 179 W HN 0.347 nan 8.180 nan 0.000 0.610 180 G N 0.549 109.557 108.800 0.348 0.000 2.580 180 G HA2 0.319 4.280 3.960 0.001 0.000 0.225 180 G HA3 0.319 4.280 3.960 0.001 0.000 0.225 180 G C -0.387 174.709 174.900 0.327 0.000 1.521 180 G CA -0.562 44.688 45.100 0.249 0.000 1.068 180 G HN 0.511 nan 8.290 nan 0.000 0.564 181 Q N -1.220 118.726 119.800 0.242 0.000 2.260 181 Q HA 0.535 4.876 4.340 0.001 0.000 0.238 181 Q C -0.451 175.671 176.000 0.203 0.000 0.948 181 Q CA -0.897 55.051 55.803 0.242 0.000 0.895 181 Q CB 1.538 30.355 28.738 0.132 0.000 1.218 181 Q HN 0.372 nan 8.270 nan 0.000 0.470 182 L N 2.422 123.705 121.223 0.100 0.000 2.418 182 L HA 0.102 4.442 4.340 0.001 0.000 0.274 182 L C 0.814 177.636 176.870 -0.080 0.000 1.135 182 L CA 0.924 55.579 54.840 -0.308 0.000 0.870 182 L CB 0.964 42.913 42.059 -0.184 0.000 1.154 182 L HN 0.997 nan 8.230 nan 0.000 0.462 183 T N -0.047 114.470 114.554 -0.062 0.000 3.044 183 T HA 0.299 4.650 4.350 0.001 0.000 0.255 183 T C 0.526 175.257 174.700 0.051 0.000 1.073 183 T CA 0.473 62.581 62.100 0.013 0.000 1.125 183 T CB -0.211 68.663 68.868 0.011 0.000 0.908 183 T HN 0.835 nan 8.240 nan 0.000 0.480 184 S N -0.173 115.578 115.700 0.085 0.000 2.645 184 S HA 0.474 4.945 4.470 0.001 0.000 0.268 184 S C -2.274 172.363 174.600 0.062 0.000 1.110 184 S CA -1.300 56.965 58.200 0.108 0.000 0.823 184 S CB 0.616 63.923 63.200 0.179 0.000 1.091 184 S HN 0.302 nan 8.310 nan 0.000 0.466 185 N N 0.265 118.976 118.700 0.019 0.000 2.531 185 N HA 0.564 5.304 4.740 0.001 0.000 0.268 185 N C -1.621 173.853 175.510 -0.060 0.000 1.023 185 N CA -0.414 52.573 53.050 -0.106 0.000 0.896 185 N CB 1.592 40.063 38.487 -0.027 0.000 1.233 185 N HN 0.616 nan 8.380 nan 0.000 0.512 186 L N 2.901 124.029 121.223 -0.159 0.000 2.265 186 L HA 0.512 4.852 4.340 0.001 0.000 0.288 186 L C -1.088 175.747 176.870 -0.057 0.000 1.058 186 L CA -0.707 54.078 54.840 -0.092 0.000 0.809 186 L CB 0.675 42.630 42.059 -0.173 0.000 1.179 186 L HN 0.469 nan 8.230 nan 0.000 0.429 187 L N 6.445 127.700 121.223 0.054 0.000 2.276 187 L HA 0.559 4.900 4.340 0.001 0.000 0.286 187 L C -1.353 175.601 176.870 0.140 0.000 1.061 187 L CA 0.125 55.047 54.840 0.137 0.000 0.807 187 L CB 0.825 43.026 42.059 0.237 0.000 1.177 187 L HN 0.559 nan 8.230 nan 0.000 0.429 188 L N 7.050 128.357 121.223 0.141 0.000 2.343 188 L HA 0.547 4.888 4.340 0.001 0.000 0.278 188 L C -0.681 176.342 176.870 0.255 0.000 0.996 188 L CA -0.029 54.947 54.840 0.227 0.000 0.831 188 L CB 1.513 43.709 42.059 0.229 0.000 1.232 188 L HN 0.503 nan 8.230 nan 0.000 0.413 189 I N 2.568 123.290 120.570 0.254 0.000 2.410 189 I HA 0.697 4.867 4.170 0.001 0.000 0.286 189 I C 0.373 176.506 176.117 0.028 0.000 1.009 189 I CA -0.315 61.089 61.300 0.174 0.000 1.111 189 I CB 1.776 39.928 38.000 0.254 0.000 1.262 189 I HN 0.674 nan 8.210 nan 0.000 0.443 190 G N 5.640 114.300 108.800 -0.232 0.000 2.569 190 G HA2 0.740 4.701 3.960 0.001 0.000 0.300 190 G HA3 0.740 4.701 3.960 0.001 0.000 0.300 190 G C -0.817 173.919 174.900 -0.274 0.000 1.269 190 G CA -0.852 43.877 45.100 -0.619 0.000 0.959 190 G HN 0.367 nan 8.290 nan 0.000 0.478 191 M N 0.868 120.333 119.600 -0.226 0.000 2.255 191 M HA 0.230 4.710 4.480 0.001 0.000 0.336 191 M C 0.663 176.933 176.300 -0.050 0.000 1.135 191 M CA -0.334 54.924 55.300 -0.069 0.000 1.145 191 M CB 0.963 33.569 32.600 0.010 0.000 1.473 191 M HN 0.692 nan 8.290 nan 0.000 0.462 192 E N 0.475 120.679 120.200 0.006 0.000 2.437 192 E HA 0.222 4.573 4.350 0.001 0.000 0.263 192 E C 0.925 177.563 176.600 0.064 0.000 1.030 192 E CA 0.206 56.627 56.400 0.036 0.000 0.934 192 E CB -0.019 29.711 29.700 0.050 0.000 0.943 192 E HN 0.897 nan 8.360 nan 0.000 0.444 193 G N 2.176 111.027 108.800 0.085 0.000 2.234 193 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 193 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 193 G C 0.065 175.090 174.900 0.208 0.000 0.987 193 G CA 0.209 45.384 45.100 0.124 0.000 0.625 193 G HN 0.576 nan 8.290 nan 0.000 0.532 194 N N -0.013 118.788 118.700 0.169 0.000 2.416 194 N HA 0.458 5.198 4.740 0.001 0.000 0.246 194 N C -0.005 175.674 175.510 0.282 0.000 1.260 194 N CA 0.568 53.763 53.050 0.243 0.000 0.897 194 N CB 1.337 39.764 38.487 -0.100 0.000 1.110 194 N HN 0.369 nan 8.380 nan 0.000 0.439 195 V N 0.655 120.806 119.914 0.395 0.000 2.733 195 V HA 0.309 4.430 4.120 0.001 0.000 0.306 195 V C -0.344 175.875 176.094 0.209 0.000 1.084 195 V CA -0.784 61.667 62.300 0.251 0.000 0.905 195 V CB 2.209 34.191 31.823 0.265 0.000 1.010 195 V HN 0.589 nan 8.190 nan 0.000 0.424 196 T N 6.625 121.215 114.554 0.060 0.000 2.801 196 T HA 0.404 4.755 4.350 0.001 0.000 0.306 196 T C -2.588 172.055 174.700 -0.096 0.000 1.020 196 T CA -1.137 60.974 62.100 0.017 0.000 0.948 196 T CB 1.432 70.322 68.868 0.038 0.000 0.962 196 T HN 0.386 nan 8.240 nan 0.000 0.465 197 P HA 0.137 nan 4.420 nan 0.000 0.267 197 P C -0.391 176.885 177.300 -0.040 0.000 1.201 197 P CA -0.340 62.678 63.100 -0.138 0.000 0.775 197 P CB 0.382 32.009 31.700 -0.121 0.000 0.854 198 A N 3.118 125.835 122.820 -0.173 0.000 2.584 198 A HA 0.242 4.562 4.320 0.001 0.000 0.239 198 A C 0.470 178.197 177.584 0.240 0.000 1.043 198 A CA 0.819 52.870 52.037 0.024 0.000 0.756 198 A CB -0.811 18.140 19.000 -0.081 0.000 0.963 198 A HN 0.803 nan 8.150 nan 0.000 0.511 199 H N -0.172 118.948 119.070 0.083 0.000 2.950 199 H HA 0.555 5.112 4.556 0.001 0.000 0.307 199 H C -1.581 173.521 175.328 -0.377 0.000 1.403 199 H CA -0.524 55.453 56.048 -0.119 0.000 1.145 199 H CB 0.604 30.196 29.762 -0.283 0.000 1.844 199 H HN 0.841 nan 8.280 nan 0.000 0.515 200 Y N -0.118 119.812 120.300 -0.616 0.000 2.570 200 Y HA 0.682 5.233 4.550 0.001 0.000 0.345 200 Y C -1.250 174.523 175.900 -0.211 0.000 1.014 200 Y CA -1.032 56.750 58.100 -0.530 0.000 1.063 200 Y CB 1.723 39.699 38.460 -0.806 0.000 1.272 200 Y HN 0.467 nan 8.280 nan 0.000 0.477 201 D N 1.209 121.631 120.400 0.037 0.000 2.340 201 D HA 0.199 4.839 4.640 0.001 0.000 0.240 201 D C -0.729 175.405 176.300 -0.277 0.000 1.001 201 D CA -0.576 53.339 54.000 -0.142 0.000 0.888 201 D CB 2.083 42.857 40.800 -0.043 0.000 1.310 201 D HN 0.797 nan 8.370 nan 0.000 0.474 202 E N 0.737 120.696 120.200 -0.402 0.000 2.320 202 E HA 0.103 4.453 4.350 0.001 0.000 0.234 202 E C -0.276 176.068 176.600 -0.426 0.000 1.290 202 E CA 0.046 56.137 56.400 -0.515 0.000 1.545 202 E CB 0.513 29.996 29.700 -0.362 0.000 1.379 202 E HN 0.210 nan 8.360 nan 0.000 0.437 203 Q N 0.530 120.098 119.800 -0.387 0.000 2.391 203 Q HA 0.189 4.529 4.340 0.001 0.000 0.279 203 Q C -0.901 174.962 176.000 -0.227 0.000 1.028 203 Q CA -0.842 54.780 55.803 -0.302 0.000 0.836 203 Q CB 2.170 30.703 28.738 -0.342 0.000 1.414 203 Q HN 0.118 nan 8.270 nan 0.000 0.397 204 Q N 1.695 121.281 119.800 -0.357 0.000 2.332 204 Q HA 0.222 4.562 4.340 0.001 0.000 0.263 204 Q C -0.549 175.355 176.000 -0.160 0.000 0.979 204 Q CA 0.307 55.789 55.803 -0.535 0.000 0.885 204 Q CB 0.639 28.429 28.738 -1.580 0.000 1.218 204 Q HN 0.387 nan 8.270 nan 0.000 0.405 205 N N 1.792 120.415 118.700 -0.128 0.000 2.295 205 N HA 0.333 5.074 4.740 0.001 0.000 0.293 205 N C -1.953 173.575 175.510 0.030 0.000 1.040 205 N CA -0.474 52.611 53.050 0.059 0.000 0.840 205 N CB 0.818 39.353 38.487 0.081 0.000 1.468 205 N HN 0.238 nan 8.380 nan 0.000 0.478 206 F N 3.311 123.479 119.950 0.364 0.000 2.325 206 F HA 0.397 4.925 4.527 0.002 0.000 0.369 206 F C -0.333 175.627 175.800 0.267 0.000 1.095 206 F CA -0.938 57.250 58.000 0.313 0.000 1.082 206 F CB 0.343 39.469 39.000 0.210 0.000 1.289 206 F HN 0.356 nan 8.300 nan 0.000 0.462 207 F N 3.894 123.977 119.950 0.222 0.000 2.405 207 F HA 0.576 5.103 4.527 0.001 0.000 0.358 207 F C 0.254 176.098 175.800 0.073 0.000 1.151 207 F CA -0.672 57.381 58.000 0.088 0.000 1.161 207 F CB 0.224 39.227 39.000 0.006 0.000 1.245 207 F HN 0.472 nan 8.300 nan 0.000 0.545 208 A N 5.955 128.682 122.820 -0.156 0.000 2.366 208 A HA 0.393 4.713 4.320 0.001 0.000 0.322 208 A C -0.290 177.102 177.584 -0.320 0.000 1.397 208 A CA -0.645 51.274 52.037 -0.196 0.000 0.984 208 A CB 0.196 19.109 19.000 -0.145 0.000 1.149 208 A HN 0.685 nan 8.150 nan 0.000 0.540 209 Q N 1.962 121.621 119.800 -0.235 0.000 2.314 209 Q HA 0.514 4.855 4.340 0.001 0.000 0.258 209 Q C 0.010 175.882 176.000 -0.213 0.000 0.954 209 Q CA 0.511 56.189 55.803 -0.209 0.000 0.890 209 Q CB 0.657 29.341 28.738 -0.089 0.000 1.210 209 Q HN 0.688 nan 8.270 nan 0.000 0.410 210 I N 1.522 121.976 120.570 -0.192 0.000 3.873 210 I HA 0.252 4.423 4.170 0.001 0.000 0.284 210 I C 0.171 176.204 176.117 -0.139 0.000 1.186 210 I CA -0.055 61.133 61.300 -0.187 0.000 1.362 210 I CB 0.528 38.422 38.000 -0.177 0.000 1.432 210 I HN 0.416 nan 8.210 nan 0.000 0.454 211 K N 0.935 121.277 120.400 -0.095 0.000 2.468 211 K HA 0.538 4.859 4.320 0.001 0.000 0.252 211 K C -0.319 176.220 176.600 -0.101 0.000 0.932 211 K CA 0.136 56.379 56.287 -0.074 0.000 0.794 211 K CB 1.894 34.407 32.500 0.021 0.000 1.241 211 K HN 0.201 nan 8.250 nan 0.000 0.428 212 G N 1.874 110.583 108.800 -0.152 0.000 2.741 212 G HA2 -0.268 3.692 3.960 0.001 0.000 0.222 212 G HA3 -0.268 3.692 3.960 0.001 0.000 0.222 212 G C -1.609 173.095 174.900 -0.327 0.000 1.364 212 G CA -0.463 44.572 45.100 -0.109 0.000 0.866 212 G HN 0.486 nan 8.290 nan 0.000 0.555 213 Y N 0.074 120.399 120.300 0.041 0.000 2.499 213 Y HA 0.727 5.277 4.550 -0.000 0.000 0.347 213 Y C 0.678 176.571 175.900 -0.011 0.000 0.987 213 Y CA -0.717 57.385 58.100 0.003 0.000 1.044 213 Y CB 2.446 40.873 38.460 -0.055 0.000 1.245 213 Y HN 0.548 nan 8.280 nan 0.000 0.461 214 K N 2.163 122.649 120.400 0.143 0.000 2.443 214 K HA 0.416 4.736 4.320 0.001 0.000 0.252 214 K C -0.988 175.651 176.600 0.064 0.000 0.933 214 K CA -1.035 55.328 56.287 0.126 0.000 0.792 214 K CB 2.506 35.141 32.500 0.225 0.000 1.185 214 K HN 0.568 nan 8.250 nan 0.000 0.425 215 R N 2.879 123.405 120.500 0.042 0.000 2.221 215 R HA 0.299 4.640 4.340 0.001 0.000 0.327 215 R C -1.223 175.148 176.300 0.118 0.000 1.033 215 R CA -0.338 55.780 56.100 0.031 0.000 0.887 215 R CB 0.412 30.738 30.300 0.044 0.000 1.057 215 R HN 0.654 nan 8.270 nan 0.000 0.455 216 C N 6.951 126.301 119.300 0.083 0.000 2.301 216 C HA 0.482 4.943 4.460 0.001 0.000 0.323 216 C C 0.077 175.132 174.990 0.108 0.000 1.265 216 C CA -0.852 58.204 59.018 0.063 0.000 1.503 216 C CB -0.120 27.580 27.740 -0.067 0.000 2.195 216 C HN 0.727 nan 8.230 nan 0.000 0.477 217 I N 4.515 125.193 120.570 0.179 0.000 2.328 217 I HA 0.369 4.540 4.170 0.001 0.000 0.287 217 I C -0.649 175.436 176.117 -0.053 0.000 1.012 217 I CA -0.210 61.138 61.300 0.080 0.000 1.195 217 I CB 0.826 38.931 38.000 0.174 0.000 1.350 217 I HN 0.344 nan 8.210 nan 0.000 0.464 218 L N 7.063 128.222 121.223 -0.107 0.000 2.331 218 L HA 0.586 4.926 4.340 0.001 0.000 0.275 218 L C -0.764 176.033 176.870 -0.121 0.000 1.022 218 L CA -0.183 54.690 54.840 0.055 0.000 0.812 218 L CB 1.239 43.450 42.059 0.253 0.000 1.257 218 L HN 0.259 nan 8.230 nan 0.000 0.435 219 F N 1.987 122.215 119.950 0.464 0.000 2.540 219 F HA 0.585 5.113 4.527 0.001 0.000 0.317 219 F C -2.141 173.659 175.800 -0.000 0.000 1.104 219 F CA -2.276 55.878 58.000 0.256 0.000 0.913 219 F CB 1.412 40.453 39.000 0.069 0.000 1.170 219 F HN 0.297 nan 8.300 nan 0.000 0.450 220 P HA 0.115 nan 4.420 nan 0.000 0.270 220 P C -2.137 174.894 177.300 -0.447 0.000 1.223 220 P CA -0.974 61.460 63.100 -1.110 0.000 0.785 220 P CB 0.437 31.748 31.700 -0.647 0.000 0.923 221 P HA -0.179 nan 4.420 nan 0.000 0.219 221 P C 0.784 178.073 177.300 -0.018 0.000 1.146 221 P CA 1.443 64.451 63.100 -0.152 0.000 0.808 221 P CB -0.298 31.288 31.700 -0.190 0.000 0.779 222 D N -0.919 119.423 120.400 -0.097 0.000 2.371 222 D HA -0.144 4.496 4.640 0.001 0.000 0.234 222 D C 1.085 177.373 176.300 -0.020 0.000 1.049 222 D CA 0.726 54.696 54.000 -0.050 0.000 0.907 222 D CB -0.801 39.964 40.800 -0.059 0.000 0.891 222 D HN 0.248 nan 8.370 nan 0.000 0.531 223 Q N -0.962 118.831 119.800 -0.011 0.000 2.188 223 Q HA 0.123 4.464 4.340 0.001 0.000 0.212 223 Q C 0.616 176.513 176.000 -0.172 0.000 0.846 223 Q CA -0.548 55.193 55.803 -0.103 0.000 0.989 223 Q CB -0.041 28.612 28.738 -0.143 0.000 1.114 223 Q HN 0.227 nan 8.270 nan 0.000 0.488 224 F N 3.136 123.013 119.950 -0.123 0.000 2.120 224 F HA -0.264 4.263 4.527 0.001 0.000 0.300 224 F C 2.060 177.691 175.800 -0.282 0.000 1.095 224 F CA 1.918 59.877 58.000 -0.069 0.000 1.249 224 F CB 0.313 39.322 39.000 0.015 0.000 0.995 224 F HN 0.159 nan 8.300 nan 0.000 0.480 225 E N -0.989 119.214 120.200 0.005 0.000 2.472 225 E HA -0.142 4.208 4.350 0.001 0.000 0.200 225 E C 2.045 178.292 176.600 -0.588 0.000 1.046 225 E CA 1.109 57.366 56.400 -0.238 0.000 0.871 225 E CB -1.395 28.256 29.700 -0.082 0.000 0.806 225 E HN 0.505 nan 8.360 nan 0.000 0.533 226 C N 0.112 119.124 119.300 -0.479 0.000 2.865 226 C HA 0.307 4.768 4.460 0.001 0.000 0.280 226 C C 2.215 177.023 174.990 -0.304 0.000 1.255 226 C CA -0.269 58.553 59.018 -0.327 0.000 1.705 226 C CB -0.533 27.056 27.740 -0.251 0.000 2.080 226 C HN 0.299 nan 8.230 nan 0.000 0.591 227 L N -1.253 119.557 121.223 -0.687 0.000 2.616 227 L HA 0.220 4.560 4.340 0.001 0.000 0.229 227 L C -0.170 176.344 176.870 -0.595 0.000 1.110 227 L CA -0.040 54.334 54.840 -0.777 0.000 0.884 227 L CB -0.250 40.826 42.059 -1.640 0.000 1.115 227 L HN 0.252 nan 8.230 nan 0.000 0.481 228 Y N 0.130 120.083 120.300 -0.578 0.000 2.984 228 Y HA -0.188 4.362 4.550 0.001 0.000 0.193 228 Y C -1.945 173.713 175.900 -0.402 0.000 1.413 228 Y CA -1.116 56.723 58.100 -0.435 0.000 0.832 228 Y CB -1.847 36.419 38.460 -0.324 0.000 1.314 228 Y HN 0.185 nan 8.280 nan 0.000 0.386 229 P HA 0.009 nan 4.420 nan 0.000 0.272 229 P C 0.061 177.374 177.300 0.022 0.000 1.223 229 P CA -0.043 63.102 63.100 0.074 0.000 0.784 229 P CB 0.765 32.637 31.700 0.287 0.000 0.923 230 Y N 1.291 121.571 120.300 -0.033 0.000 2.459 230 Y HA 0.090 4.641 4.550 0.001 0.000 0.349 230 Y C -1.211 174.691 175.900 0.003 0.000 1.266 230 Y CA -1.082 56.950 58.100 -0.113 0.000 1.483 230 Y CB -1.343 36.917 38.460 -0.334 0.000 1.362 230 Y HN 0.335 nan 8.280 nan 0.000 0.628 231 P HA -0.050 nan 4.420 nan 0.000 0.267 231 P C 0.617 178.038 177.300 0.201 0.000 1.200 231 P CA 0.178 63.426 63.100 0.246 0.000 0.772 231 P CB 0.624 32.529 31.700 0.340 0.000 0.855 232 V N 2.115 122.123 119.914 0.158 0.000 2.380 232 V HA -0.275 3.846 4.120 0.001 0.000 0.251 232 V C 1.523 177.563 176.094 -0.090 0.000 1.063 232 V CA 2.078 64.383 62.300 0.009 0.000 1.055 232 V CB -1.452 30.321 31.823 -0.082 0.000 0.657 232 V HN 0.665 nan 8.190 nan 0.000 0.455 233 H N -2.546 116.615 119.070 0.152 0.000 2.551 233 H HA 0.080 4.637 4.556 0.001 0.000 0.266 233 H C 1.185 176.552 175.328 0.066 0.000 0.977 233 H CA 0.182 56.325 56.048 0.159 0.000 1.163 233 H CB -0.156 29.758 29.762 0.254 0.000 1.381 233 H HN 0.439 nan 8.280 nan 0.000 0.581 234 H N 0.986 119.946 119.070 -0.183 0.000 2.629 234 H HA 0.001 4.557 4.556 0.001 0.000 0.357 234 H C -1.701 173.278 175.328 -0.582 0.000 1.121 234 H CA -1.964 53.578 56.048 -0.843 0.000 1.406 234 H CB 1.534 30.803 29.762 -0.823 0.000 1.456 234 H HN 0.032 nan 8.280 nan 0.000 0.579 235 P HA -0.115 nan 4.420 nan 0.000 0.217 235 P C 0.718 177.852 177.300 -0.276 0.000 1.148 235 P CA 1.306 64.046 63.100 -0.600 0.000 0.828 235 P CB 0.184 31.333 31.700 -0.919 0.000 0.783 236 C N -0.801 118.400 119.300 -0.164 0.000 2.396 236 C HA 0.192 4.652 4.460 0.001 0.000 0.334 236 C C 0.880 175.753 174.990 -0.196 0.000 1.313 236 C CA -1.036 57.793 59.018 -0.314 0.000 1.719 236 C CB -2.495 24.744 27.740 -0.834 0.000 1.893 236 C HN 0.249 nan 8.230 nan 0.000 0.589 237 D N 0.806 121.147 120.400 -0.099 0.000 2.548 237 D HA -0.056 4.584 4.640 0.001 0.000 0.231 237 D C 1.113 177.339 176.300 -0.123 0.000 1.142 237 D CA 1.121 55.091 54.000 -0.050 0.000 0.866 237 D CB 0.418 41.175 40.800 -0.073 0.000 1.190 237 D HN 0.466 nan 8.370 nan 0.000 0.469 238 R N -0.166 120.243 120.500 -0.151 0.000 3.840 238 R HA -0.222 4.119 4.340 0.001 0.000 0.464 238 R C -0.135 175.998 176.300 -0.278 0.000 0.986 238 R CA 1.074 56.855 56.100 -0.532 0.000 1.305 238 R CB -1.479 28.317 30.300 -0.840 0.000 1.950 238 R HN 0.650 nan 8.270 nan 0.000 0.526 239 Q N 0.316 120.135 119.800 0.032 0.000 2.266 239 Q HA 0.464 4.804 4.340 0.001 0.000 0.261 239 Q C -0.298 175.911 176.000 0.348 0.000 0.985 239 Q CA -0.388 55.531 55.803 0.193 0.000 0.873 239 Q CB 2.161 30.944 28.738 0.075 0.000 1.306 239 Q HN 0.021 nan 8.270 nan 0.000 0.447 240 S N 0.742 116.622 115.700 0.300 0.000 2.564 240 S HA 0.004 4.474 4.470 0.001 0.000 0.278 240 S C 0.570 175.049 174.600 -0.202 0.000 1.333 240 S CA -0.013 58.183 58.200 -0.006 0.000 1.048 240 S CB 0.629 63.738 63.200 -0.152 0.000 0.900 240 S HN 0.622 nan 8.310 nan 0.000 0.505 241 Q N 2.139 121.593 119.800 -0.576 0.000 2.424 241 Q HA 0.128 4.469 4.340 0.001 0.000 0.204 241 Q C -0.011 175.508 176.000 -0.802 0.000 0.933 241 Q CA 0.145 55.447 55.803 -0.835 0.000 0.929 241 Q CB 0.232 28.389 28.738 -0.968 0.000 1.037 241 Q HN 0.541 nan 8.270 nan 0.000 0.511 242 V N 2.336 121.689 119.914 -0.936 0.000 2.555 242 V HA -0.008 4.113 4.120 0.001 0.000 0.286 242 V C 0.126 176.011 176.094 -0.348 0.000 1.044 242 V CA -0.329 61.430 62.300 -0.901 0.000 1.026 242 V CB 0.990 32.091 31.823 -1.204 0.000 0.981 242 V HN 0.110 nan 8.190 nan 0.000 0.480 243 D N 3.805 124.080 120.400 -0.208 0.000 2.393 243 D HA 0.140 4.781 4.640 0.001 0.000 0.232 243 D C 0.734 177.109 176.300 0.125 0.000 1.192 243 D CA -0.284 53.717 54.000 0.001 0.000 0.882 243 D CB 0.550 41.364 40.800 0.023 0.000 1.038 243 D HN 0.361 nan 8.370 nan 0.000 0.499 244 F N 1.771 121.681 119.950 -0.066 0.000 2.236 244 F HA -0.162 4.365 4.527 0.001 0.000 0.302 244 F C 1.923 177.918 175.800 0.324 0.000 1.073 244 F CA 0.887 58.956 58.000 0.114 0.000 1.336 244 F CB -0.089 38.946 39.000 0.059 0.000 1.040 244 F HN 0.413 nan 8.300 nan 0.000 0.507 245 D N -1.172 119.505 120.400 0.462 0.000 2.249 245 D HA -0.069 4.572 4.640 0.001 0.000 0.205 245 D C 0.691 177.123 176.300 0.219 0.000 0.962 245 D CA 0.766 54.994 54.000 0.379 0.000 0.860 245 D CB -0.175 40.840 40.800 0.359 0.000 0.955 245 D HN 0.328 nan 8.370 nan 0.000 0.505 246 N N 0.474 119.259 118.700 0.143 0.000 2.722 246 N HA 0.160 4.901 4.740 0.001 0.000 0.242 246 N C -2.927 172.552 175.510 -0.051 0.000 1.398 246 N CA -1.187 51.894 53.050 0.052 0.000 0.755 246 N CB 1.328 39.847 38.487 0.053 0.000 1.268 246 N HN -0.272 nan 8.380 nan 0.000 0.522 247 P HA 0.029 nan 4.420 nan 0.000 0.267 247 P C -0.945 176.054 177.300 -0.503 0.000 1.209 247 P CA 0.107 62.974 63.100 -0.387 0.000 0.763 247 P CB 0.563 31.985 31.700 -0.463 0.000 0.816 248 D N 3.015 123.279 120.400 -0.227 0.000 2.494 248 D HA 0.032 4.673 4.640 0.001 0.000 0.217 248 D C 0.187 176.388 176.300 -0.166 0.000 1.153 248 D CA -0.316 53.579 54.000 -0.176 0.000 0.954 248 D CB 0.152 40.888 40.800 -0.107 0.000 1.034 248 D HN 0.261 nan 8.370 nan 0.000 0.518 249 Y N 1.273 121.590 120.300 0.028 0.000 2.639 249 Y HA -0.052 4.499 4.550 0.001 0.000 0.297 249 Y C 2.081 177.939 175.900 -0.070 0.000 1.151 249 Y CA 0.357 58.470 58.100 0.021 0.000 1.335 249 Y CB 0.113 38.605 38.460 0.054 0.000 0.994 249 Y HN 0.385 nan 8.280 nan 0.000 0.548 250 E N -0.021 120.165 120.200 -0.023 0.000 2.122 250 E HA -0.035 4.316 4.350 0.001 0.000 0.190 250 E C 2.042 178.494 176.600 -0.246 0.000 0.977 250 E CA 0.658 57.002 56.400 -0.094 0.000 0.820 250 E CB -0.050 29.594 29.700 -0.094 0.000 0.770 250 E HN 0.507 nan 8.360 nan 0.000 0.462 251 R N -0.355 119.842 120.500 -0.505 0.000 2.112 251 R HA 0.072 4.412 4.340 0.001 0.000 0.216 251 R C 0.448 176.067 176.300 -1.135 0.000 1.080 251 R CA 0.534 56.081 56.100 -0.921 0.000 0.996 251 R CB 0.153 29.552 30.300 -1.503 0.000 0.902 251 R HN 0.020 nan 8.270 nan 0.000 0.449 252 F N 1.356 121.029 119.950 -0.461 0.000 2.627 252 F HA 0.330 4.858 4.527 0.001 0.000 0.329 252 F C -1.688 174.032 175.800 -0.134 0.000 1.378 252 F CA -2.976 54.521 58.000 -0.837 0.000 1.134 252 F CB 0.809 39.267 39.000 -0.902 0.000 1.229 252 F HN -0.155 nan 8.300 nan 0.000 0.537 253 P HA -0.256 nan 4.420 nan 0.000 0.217 253 P C 0.643 178.114 177.300 0.285 0.000 1.158 253 P CA 1.806 65.035 63.100 0.216 0.000 0.887 253 P CB 0.240 32.020 31.700 0.135 0.000 0.792 254 N N -1.631 117.306 118.700 0.395 0.000 2.571 254 N HA -0.069 4.671 4.740 0.001 0.000 0.189 254 N C 1.241 176.899 175.510 0.246 0.000 1.154 254 N CA -0.076 53.127 53.050 0.255 0.000 0.907 254 N CB -0.689 37.889 38.487 0.152 0.000 0.977 254 N HN 0.062 nan 8.380 nan 0.000 0.449 255 F N 1.480 121.574 119.950 0.240 0.000 2.502 255 F HA -0.001 4.526 4.527 0.001 0.000 0.298 255 F C 1.892 177.739 175.800 0.078 0.000 1.111 255 F CA 0.999 59.056 58.000 0.094 0.000 1.445 255 F CB 0.036 39.109 39.000 0.123 0.000 1.081 255 F HN 0.055 nan 8.300 nan 0.000 0.558 256 Q N -0.375 119.457 119.800 0.054 0.000 2.436 256 Q HA -0.108 4.233 4.340 0.001 0.000 0.209 256 Q C 0.749 176.650 176.000 -0.165 0.000 0.965 256 Q CA 1.232 56.940 55.803 -0.158 0.000 0.910 256 Q CB -0.188 28.392 28.738 -0.263 0.000 0.980 256 Q HN 0.533 nan 8.270 nan 0.000 0.491 257 N N -1.134 117.484 118.700 -0.137 0.000 2.205 257 N HA 0.076 4.817 4.740 0.001 0.000 0.201 257 N C -0.568 174.839 175.510 -0.172 0.000 1.128 257 N CA -0.184 52.793 53.050 -0.123 0.000 0.867 257 N CB 1.291 39.735 38.487 -0.072 0.000 0.996 257 N HN -0.081 nan 8.380 nan 0.000 0.503 258 V N 1.545 121.271 119.914 -0.313 0.000 2.637 258 V HA 0.225 4.345 4.120 0.001 0.000 0.296 258 V C -0.432 175.543 176.094 -0.198 0.000 1.046 258 V CA -0.011 62.068 62.300 -0.368 0.000 1.066 258 V CB 0.902 32.263 31.823 -0.770 0.000 0.968 258 V HN -0.140 nan 8.190 nan 0.000 0.483 259 V N 6.653 126.538 119.914 -0.048 0.000 2.531 259 V HA 0.752 4.873 4.120 0.001 0.000 0.301 259 V C 0.541 176.695 176.094 0.099 0.000 1.034 259 V CA 0.098 62.416 62.300 0.030 0.000 0.865 259 V CB 1.404 33.208 31.823 -0.032 0.000 0.995 259 V HN 1.032 nan 8.190 nan 0.000 0.424 260 G N 2.527 111.359 108.800 0.053 0.000 2.601 260 G HA2 0.673 4.633 3.960 0.001 0.000 0.317 260 G HA3 0.673 4.633 3.960 0.001 0.000 0.317 260 G C -1.876 172.896 174.900 -0.213 0.000 1.246 260 G CA -0.514 44.469 45.100 -0.194 0.000 1.012 260 G HN 0.473 nan 8.290 nan 0.000 0.494 261 Y N -0.057 120.183 120.300 -0.100 0.000 2.338 261 Y HA 0.429 4.979 4.550 0.000 0.000 0.333 261 Y C 0.402 176.297 175.900 -0.008 0.000 0.968 261 Y CA -0.708 57.403 58.100 0.018 0.000 1.123 261 Y CB 2.089 40.608 38.460 0.098 0.000 1.165 261 Y HN 0.791 nan 8.280 nan 0.000 0.452 262 E N 0.906 121.204 120.200 0.163 0.000 2.431 262 E HA 0.890 5.241 4.350 0.001 0.000 0.268 262 E C -1.307 175.364 176.600 0.119 0.000 0.953 262 E CA -1.026 55.450 56.400 0.126 0.000 0.810 262 E CB 2.936 32.712 29.700 0.127 0.000 1.369 262 E HN 0.441 nan 8.360 nan 0.000 0.440 263 T N -0.605 114.004 114.554 0.092 0.000 2.774 263 T HA 0.292 4.642 4.350 0.001 0.000 0.325 263 T C -2.103 172.621 174.700 0.039 0.000 1.753 263 T CA -0.611 61.542 62.100 0.089 0.000 1.024 263 T CB 1.439 70.364 68.868 0.095 0.000 1.628 263 T HN 0.367 nan 8.240 nan 0.000 0.497 264 V N 3.485 123.418 119.914 0.032 0.000 2.409 264 V HA 0.647 4.768 4.120 0.001 0.000 0.291 264 V C 0.291 176.454 176.094 0.114 0.000 1.020 264 V CA -0.677 61.584 62.300 -0.066 0.000 0.848 264 V CB 1.334 32.844 31.823 -0.521 0.000 0.990 264 V HN 0.825 nan 8.190 nan 0.000 0.430 265 V N 2.501 122.498 119.914 0.139 0.000 2.539 265 V HA 1.054 5.174 4.120 0.001 0.000 0.292 265 V C 0.447 176.637 176.094 0.161 0.000 1.045 265 V CA -0.024 62.381 62.300 0.175 0.000 0.945 265 V CB 1.186 33.117 31.823 0.180 0.000 0.993 265 V HN 0.883 nan 8.190 nan 0.000 0.464 266 G N 2.466 111.314 108.800 0.080 0.000 2.816 266 G HA2 0.722 4.682 3.960 0.001 0.000 0.288 266 G HA3 0.722 4.682 3.960 0.001 0.000 0.288 266 G C -3.239 171.517 174.900 -0.240 0.000 1.334 266 G CA -2.157 42.753 45.100 -0.316 0.000 0.978 266 G HN 0.631 nan 8.290 nan 0.000 0.493 267 P HA 0.144 nan 4.420 nan 0.000 0.257 267 P C 0.965 178.184 177.300 -0.135 0.000 1.162 267 P CA 2.182 65.159 63.100 -0.205 0.000 0.762 267 P CB 0.642 32.233 31.700 -0.182 0.000 0.753 268 G N 2.411 111.120 108.800 -0.151 0.000 2.254 268 G HA2 -0.171 3.790 3.960 0.001 0.000 0.225 268 G HA3 -0.171 3.790 3.960 0.001 0.000 0.225 268 G C -0.098 174.715 174.900 -0.145 0.000 1.003 268 G CA -0.391 44.623 45.100 -0.143 0.000 0.622 268 G HN 0.492 nan 8.290 nan 0.000 0.507 269 D N 0.501 120.842 120.400 -0.098 0.000 2.304 269 D HA 0.532 5.172 4.640 0.001 0.000 0.247 269 D C 0.088 176.350 176.300 -0.063 0.000 1.089 269 D CA 0.105 54.069 54.000 -0.061 0.000 0.910 269 D CB 2.160 42.973 40.800 0.021 0.000 1.199 269 D HN 0.182 nan 8.370 nan 0.000 0.426 270 V N 2.726 122.608 119.914 -0.053 0.000 2.483 270 V HA 0.204 4.325 4.120 0.001 0.000 0.297 270 V C -0.420 175.763 176.094 0.149 0.000 1.027 270 V CA -0.883 61.421 62.300 0.007 0.000 0.855 270 V CB 1.779 33.512 31.823 -0.149 0.000 0.995 270 V HN 0.299 nan 8.190 nan 0.000 0.424 271 L N 5.980 127.360 121.223 0.263 0.000 2.272 271 L HA 0.535 4.875 4.340 0.001 0.000 0.289 271 L C -0.848 176.199 176.870 0.295 0.000 1.032 271 L CA -0.319 54.659 54.840 0.229 0.000 0.810 271 L CB 1.015 43.160 42.059 0.143 0.000 1.205 271 L HN 0.652 nan 8.230 nan 0.000 0.422 272 Y N 6.552 126.921 120.300 0.115 0.000 2.452 272 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 272 Y C -0.470 175.306 175.900 -0.206 0.000 0.985 272 Y CA -1.045 57.048 58.100 -0.011 0.000 1.214 272 Y CB 0.282 38.763 38.460 0.034 0.000 1.136 272 Y HN 0.527 nan 8.280 nan 0.000 0.523 273 I N 10.425 130.615 120.570 -0.634 0.000 2.307 273 I HA 0.266 4.436 4.170 0.001 0.000 0.287 273 I C -2.279 173.237 176.117 -1.001 0.000 1.054 273 I CA -2.099 58.749 61.300 -0.754 0.000 1.218 273 I CB 0.843 38.488 38.000 -0.592 0.000 1.398 273 I HN 0.485 nan 8.210 nan 0.000 0.475 274 P HA 0.025 nan 4.420 nan 0.000 0.269 274 P C -0.046 177.073 177.300 -0.302 0.000 1.209 274 P CA -0.359 62.170 63.100 -0.951 0.000 0.776 274 P CB 0.590 31.715 31.700 -0.959 0.000 0.876 275 M N 3.854 123.348 119.600 -0.177 0.000 2.251 275 M HA -0.056 4.424 4.480 0.001 0.000 0.343 275 M C -0.192 176.174 176.300 0.110 0.000 1.245 275 M CA 0.739 55.959 55.300 -0.134 0.000 1.061 275 M CB -0.514 31.942 32.600 -0.239 0.000 1.723 275 M HN 0.458 nan 8.290 nan 0.000 0.449 276 Y N 0.377 120.718 120.300 0.068 0.000 4.894 276 Y HA -0.268 4.283 4.550 0.001 0.000 0.270 276 Y C -0.670 175.192 175.900 -0.064 0.000 0.930 276 Y CA 1.199 59.281 58.100 -0.031 0.000 1.814 276 Y CB -2.115 36.291 38.460 -0.089 0.000 1.235 276 Y HN 0.736 nan 8.280 nan 0.000 0.480 277 W N 1.127 122.438 121.300 0.018 0.000 2.238 277 W HA 0.390 5.051 4.660 0.002 0.000 0.321 277 W C 0.242 176.865 176.519 0.172 0.000 1.293 277 W CA -0.436 56.959 57.345 0.083 0.000 1.204 277 W CB 0.128 29.590 29.460 0.003 0.000 1.167 277 W HN -0.020 nan 8.180 nan 0.000 0.553 278 W N 4.650 126.183 121.300 0.389 0.000 2.170 278 W HA 0.212 4.873 4.660 0.000 0.000 0.336 278 W C 0.541 177.300 176.519 0.402 0.000 1.283 278 W CA 0.272 57.823 57.345 0.343 0.000 1.224 278 W CB 0.231 29.916 29.460 0.376 0.000 1.132 278 W HN 0.228 nan 8.180 nan 0.000 0.571 279 H N 0.231 119.437 119.070 0.228 0.000 2.954 279 H HA 0.288 4.844 4.556 0.001 0.000 0.361 279 H C -1.869 173.520 175.328 0.102 0.000 1.122 279 H CA -1.002 55.113 56.048 0.111 0.000 1.217 279 H CB 0.988 30.702 29.762 -0.079 0.000 1.776 279 H HN 0.678 nan 8.280 nan 0.000 0.533 280 H N 3.278 122.435 119.070 0.146 0.000 2.481 280 H HA 0.633 5.189 4.556 0.001 0.000 0.333 280 H C -1.141 174.257 175.328 0.117 0.000 1.066 280 H CA -0.600 55.500 56.048 0.088 0.000 1.209 280 H CB 0.866 30.704 29.762 0.128 0.000 1.445 280 H HN 0.575 nan 8.280 nan 0.000 0.488 281 I N 5.776 126.243 120.570 -0.172 0.000 2.447 281 I HA 0.232 4.402 4.170 0.001 0.000 0.287 281 I C -1.003 175.099 176.117 -0.026 0.000 1.023 281 I CA -0.585 60.705 61.300 -0.018 0.000 1.083 281 I CB 1.704 39.737 38.000 0.054 0.000 1.245 281 I HN 0.709 nan 8.210 nan 0.000 0.434 282 E N 4.326 124.582 120.200 0.093 0.000 2.248 282 E HA 0.537 4.887 4.350 0.001 0.000 0.267 282 E C -1.351 175.337 176.600 0.147 0.000 0.877 282 E CA -0.896 55.595 56.400 0.151 0.000 0.759 282 E CB 1.952 31.813 29.700 0.269 0.000 1.182 282 E HN 0.323 nan 8.360 nan 0.000 0.418 283 S N 3.496 119.270 115.700 0.124 0.000 2.439 283 S HA 0.202 4.672 4.470 0.001 0.000 0.282 283 S C 0.626 175.281 174.600 0.091 0.000 1.170 283 S CA -0.729 57.525 58.200 0.090 0.000 1.054 283 S CB 0.047 63.265 63.200 0.030 0.000 0.956 283 S HN 0.375 nan 8.310 nan 0.000 0.490 284 L N 3.564 124.834 121.223 0.078 0.000 2.605 284 L HA -0.050 4.291 4.340 0.001 0.000 0.296 284 L C 0.327 177.242 176.870 0.076 0.000 1.255 284 L CA 0.038 54.914 54.840 0.061 0.000 0.879 284 L CB -0.376 41.704 42.059 0.036 0.000 1.124 284 L HN 0.490 nan 8.230 nan 0.000 0.507 285 L N 4.099 125.363 121.223 0.068 0.000 2.485 285 L HA 0.014 4.354 4.340 0.001 0.000 0.275 285 L C 1.019 177.928 176.870 0.066 0.000 1.207 285 L CA -0.101 54.775 54.840 0.060 0.000 0.855 285 L CB -0.155 41.929 42.059 0.043 0.000 1.114 285 L HN 0.699 nan 8.230 nan 0.000 0.485 286 N N 2.626 121.362 118.700 0.060 0.000 2.716 286 N HA -0.176 4.564 4.740 0.001 0.000 0.250 286 N C 0.625 176.182 175.510 0.078 0.000 1.033 286 N CA 0.983 54.069 53.050 0.060 0.000 0.727 286 N CB -0.760 37.758 38.487 0.052 0.000 0.950 286 N HN 1.021 nan 8.380 nan 0.000 0.541 287 G N -1.157 107.697 108.800 0.090 0.000 3.441 287 G HA2 0.503 4.463 3.960 0.001 0.000 0.263 287 G HA3 0.503 4.463 3.960 0.001 0.000 0.263 287 G C 0.811 175.781 174.900 0.118 0.000 1.014 287 G CA 0.896 46.071 45.100 0.124 0.000 0.833 287 G HN 0.783 nan 8.290 nan 0.000 0.514 288 G N 0.390 109.239 108.800 0.081 0.000 2.760 288 G HA2 -0.075 3.886 3.960 0.001 0.000 0.246 288 G HA3 -0.075 3.886 3.960 0.001 0.000 0.246 288 G C 0.319 175.249 174.900 0.051 0.000 1.359 288 G CA -0.364 44.775 45.100 0.064 0.000 0.861 288 G HN 1.147 nan 8.290 nan 0.000 0.541 289 I N -1.472 119.121 120.570 0.039 0.000 3.194 289 I HA 0.694 4.864 4.170 0.001 0.000 0.283 289 I C 0.814 176.952 176.117 0.035 0.000 1.199 289 I CA 0.231 61.548 61.300 0.027 0.000 1.328 289 I CB 1.138 39.161 38.000 0.038 0.000 1.404 289 I HN 1.202 nan 8.210 nan 0.000 0.618 290 T N 2.257 116.823 114.554 0.019 0.000 2.900 290 T HA 0.752 5.103 4.350 0.001 0.000 0.295 290 T C -0.679 174.051 174.700 0.049 0.000 1.044 290 T CA -0.748 61.366 62.100 0.023 0.000 0.995 290 T CB 1.759 70.638 68.868 0.018 0.000 1.072 290 T HN 0.583 nan 8.240 nan 0.000 0.473 291 I N 1.767 122.366 120.570 0.048 0.000 2.569 291 I HA 0.553 4.724 4.170 0.001 0.000 0.290 291 I C -0.503 175.613 176.117 -0.002 0.000 1.088 291 I CA -0.714 60.638 61.300 0.088 0.000 1.047 291 I CB 2.635 40.736 38.000 0.168 0.000 1.237 291 I HN 0.777 nan 8.210 nan 0.000 0.421 292 T N 4.383 118.920 114.554 -0.029 0.000 2.896 292 T HA 0.648 4.998 4.350 0.001 0.000 0.297 292 T C -0.931 173.664 174.700 -0.176 0.000 1.108 292 T CA -0.668 61.295 62.100 -0.228 0.000 1.004 292 T CB 2.767 71.345 68.868 -0.484 0.000 1.159 292 T HN 0.200 nan 8.240 nan 0.000 0.499 293 V N 3.236 122.991 119.914 -0.265 0.000 2.569 293 V HA 0.483 4.603 4.120 0.001 0.000 0.301 293 V C -0.780 175.184 176.094 -0.218 0.000 1.044 293 V CA -1.048 61.148 62.300 -0.173 0.000 0.874 293 V CB 1.763 33.538 31.823 -0.080 0.000 1.002 293 V HN 1.019 nan 8.190 nan 0.000 0.424 294 N N 3.303 121.833 118.700 -0.284 0.000 2.485 294 N HA 0.669 5.410 4.740 0.001 0.000 0.280 294 N C -1.310 174.118 175.510 -0.137 0.000 1.205 294 N CA -0.667 52.273 53.050 -0.185 0.000 0.959 294 N CB 1.066 39.254 38.487 -0.498 0.000 1.206 294 N HN 0.282 nan 8.380 nan 0.000 0.545 295 F N -0.418 119.489 119.950 -0.072 0.000 2.646 295 F HA 0.317 4.844 4.527 0.000 0.000 0.364 295 F C -0.906 174.984 175.800 0.149 0.000 1.137 295 F CA -0.767 57.306 58.000 0.122 0.000 1.085 295 F CB 0.776 40.040 39.000 0.440 0.000 1.331 295 F HN 0.339 nan 8.300 nan 0.000 0.472 296 W N 4.048 125.403 121.300 0.091 0.000 2.332 296 W HA 0.369 5.030 4.660 0.002 0.000 0.306 296 W C -0.941 175.478 176.519 -0.166 0.000 1.149 296 W CA -1.166 56.178 57.345 -0.003 0.000 1.271 296 W CB 0.629 30.064 29.460 -0.042 0.000 1.243 296 W HN 0.369 nan 8.180 nan 0.000 0.459 297 Y N 2.297 122.713 120.300 0.195 0.000 2.393 297 Y HA 0.257 4.807 4.550 0.000 0.000 0.341 297 Y C 0.772 176.615 175.900 -0.096 0.000 0.988 297 Y CA -1.053 57.099 58.100 0.088 0.000 1.078 297 Y CB 1.520 40.064 38.460 0.140 0.000 1.203 297 Y HN 0.150 nan 8.280 nan 0.000 0.453 298 K N 1.594 122.053 120.400 0.098 0.000 2.436 298 K HA 0.201 4.522 4.320 0.001 0.000 0.275 298 K C 0.655 177.233 176.600 -0.037 0.000 0.999 298 K CA 0.008 56.295 56.287 -0.000 0.000 0.980 298 K CB 0.450 32.973 32.500 0.038 0.000 0.919 298 K HN 0.928 nan 8.250 nan 0.000 0.484 299 G N 0.900 109.635 108.800 -0.109 0.000 2.651 299 G HA2 0.347 4.307 3.960 0.001 0.000 0.260 299 G HA3 0.347 4.307 3.960 0.001 0.000 0.260 299 G C -0.322 174.616 174.900 0.063 0.000 1.216 299 G CA -0.492 44.534 45.100 -0.124 0.000 0.913 299 G HN 0.713 nan 8.290 nan 0.000 0.535 300 A N 0.795 123.714 122.820 0.164 0.000 2.448 300 A HA 0.542 4.863 4.320 0.001 0.000 0.239 300 A C -1.161 176.498 177.584 0.125 0.000 1.080 300 A CA -0.634 51.523 52.037 0.200 0.000 0.779 300 A CB -0.218 18.921 19.000 0.233 0.000 1.026 300 A HN 0.644 nan 8.150 nan 0.000 0.499 301 P HA 0.212 nan 4.420 nan 0.000 0.274 301 P C -0.395 176.952 177.300 0.080 0.000 1.246 301 P CA -0.212 62.937 63.100 0.081 0.000 0.795 301 P CB 0.180 31.921 31.700 0.067 0.000 1.006 302 T N 3.471 118.067 114.554 0.069 0.000 2.902 302 T HA 0.146 4.497 4.350 0.001 0.000 0.301 302 T C -1.652 173.075 174.700 0.046 0.000 1.012 302 T CA -0.431 61.706 62.100 0.061 0.000 1.151 302 T CB -0.814 68.081 68.868 0.045 0.000 0.946 302 T HN 0.443 nan 8.240 nan 0.000 0.542 303 P HA 0.128 nan 4.420 nan 0.000 0.266 303 P C 0.242 177.550 177.300 0.015 0.000 1.193 303 P CA -0.362 62.754 63.100 0.027 0.000 0.770 303 P CB 0.856 32.569 31.700 0.021 0.000 0.836 304 K N 0.828 121.237 120.400 0.016 0.000 2.360 304 K HA -0.067 4.254 4.320 0.001 0.000 0.201 304 K C 1.270 177.875 176.600 0.008 0.000 1.046 304 K CA 1.062 57.357 56.287 0.014 0.000 0.945 304 K CB -0.134 32.376 32.500 0.015 0.000 0.750 304 K HN 0.380 nan 8.250 nan 0.000 0.464 305 R N 0.540 121.040 120.500 0.000 0.000 2.502 305 R HA 0.295 4.636 4.340 0.001 0.000 0.298 305 R C -1.360 174.916 176.300 -0.040 0.000 1.018 305 R CA -0.513 55.583 56.100 -0.007 0.000 0.899 305 R CB 0.652 30.953 30.300 0.003 0.000 1.181 305 R HN -0.127 nan 8.270 nan 0.000 0.444 306 I N 3.138 123.665 120.570 -0.072 0.000 2.474 306 I HA 0.165 4.336 4.170 0.001 0.000 0.287 306 I C 0.212 176.169 176.117 -0.266 0.000 1.048 306 I CA 0.262 61.442 61.300 -0.199 0.000 1.383 306 I CB 1.289 39.122 38.000 -0.279 0.000 1.412 306 I HN 0.510 nan 8.210 nan 0.000 0.531 307 E N 4.996 125.001 120.200 -0.326 0.000 2.195 307 E HA 0.483 4.833 4.350 0.001 0.000 0.271 307 E C -1.523 174.837 176.600 -0.400 0.000 0.923 307 E CA -0.728 55.531 56.400 -0.234 0.000 0.790 307 E CB 1.632 31.270 29.700 -0.102 0.000 1.155 307 E HN 0.347 nan 8.360 nan 0.000 0.402 308 Y N 0.983 121.273 120.300 -0.017 0.000 2.446 308 Y HA 0.363 4.913 4.550 0.001 0.000 0.338 308 Y C -1.740 174.148 175.900 -0.021 0.000 1.055 308 Y CA -2.049 56.037 58.100 -0.025 0.000 1.101 308 Y CB 0.734 39.180 38.460 -0.023 0.000 1.221 308 Y HN 0.455 nan 8.280 nan 0.000 0.460 309 P HA 0.244 nan 4.420 nan 0.000 0.276 309 P C -1.011 176.288 177.300 -0.001 0.000 1.252 309 P CA -0.672 62.528 63.100 0.166 0.000 0.802 309 P CB 0.573 32.325 31.700 0.086 0.000 1.035 310 L N 0.769 121.966 121.223 -0.044 0.000 2.483 310 L HA 0.065 4.406 4.340 0.001 0.000 0.277 310 L C 1.032 177.801 176.870 -0.169 0.000 1.248 310 L CA 0.642 55.373 54.840 -0.183 0.000 0.825 310 L CB -0.426 41.525 42.059 -0.180 0.000 1.096 310 L HN 0.355 nan 8.230 nan 0.000 0.512 311 K N 0.616 120.867 120.400 -0.247 0.000 2.090 311 K HA 0.376 4.697 4.320 0.001 0.000 0.250 311 K C 1.009 177.423 176.600 -0.308 0.000 1.004 311 K CA 0.002 56.151 56.287 -0.230 0.000 0.919 311 K CB 0.783 33.156 32.500 -0.212 0.000 1.045 311 K HN 0.663 nan 8.250 nan 0.000 0.471 312 A N 1.419 124.116 122.820 -0.205 0.000 1.892 312 A HA -0.259 4.062 4.320 0.001 0.000 0.218 312 A C 2.022 179.410 177.584 -0.327 0.000 1.188 312 A CA 2.354 54.263 52.037 -0.215 0.000 0.631 312 A CB -1.202 17.721 19.000 -0.129 0.000 0.822 312 A HN 0.978 nan 8.150 nan 0.000 0.447 313 H N -1.193 117.698 119.070 -0.298 0.000 2.456 313 H HA -0.034 4.522 4.556 0.001 0.000 0.296 313 H C 1.828 176.767 175.328 -0.649 0.000 1.079 313 H CA 1.603 57.311 56.048 -0.567 0.000 1.322 313 H CB -0.471 29.029 29.762 -0.438 0.000 1.388 313 H HN 0.607 nan 8.280 nan 0.000 0.538 314 Q N 0.750 119.957 119.800 -0.988 0.000 2.083 314 Q HA -0.062 4.278 4.340 0.001 0.000 0.198 314 Q C 2.065 177.823 176.000 -0.402 0.000 0.969 314 Q CA 1.277 56.707 55.803 -0.622 0.000 0.838 314 Q CB 0.028 28.427 28.738 -0.564 0.000 0.900 314 Q HN 0.545 nan 8.270 nan 0.000 0.436 315 K N 0.130 120.301 120.400 -0.382 0.000 2.147 315 K HA -0.094 4.226 4.320 0.001 0.000 0.205 315 K C 2.036 178.417 176.600 -0.364 0.000 1.049 315 K CA 1.018 57.119 56.287 -0.311 0.000 0.936 315 K CB 0.025 32.354 32.500 -0.285 0.000 0.722 315 K HN 0.016 nan 8.250 nan 0.000 0.446 316 V N 1.245 120.892 119.914 -0.446 0.000 2.427 316 V HA -0.234 3.886 4.120 0.001 0.000 0.248 316 V C 2.296 178.224 176.094 -0.276 0.000 1.051 316 V CA 1.970 64.000 62.300 -0.449 0.000 1.048 316 V CB -0.553 30.983 31.823 -0.479 0.000 0.666 316 V HN 0.341 nan 8.190 nan 0.000 0.456 317 A N -0.084 122.552 122.820 -0.306 0.000 1.930 317 A HA -0.140 4.181 4.320 0.001 0.000 0.217 317 A C 2.176 179.716 177.584 -0.073 0.000 1.175 317 A CA 1.710 53.679 52.037 -0.113 0.000 0.627 317 A CB -0.466 18.473 19.000 -0.101 0.000 0.815 317 A HN 0.501 nan 8.150 nan 0.000 0.443 318 I N -0.816 119.677 120.570 -0.128 0.000 2.202 318 I HA -0.294 3.876 4.170 0.001 0.000 0.242 318 I C 2.736 178.805 176.117 -0.080 0.000 1.091 318 I CA 1.500 62.744 61.300 -0.093 0.000 1.368 318 I CB -0.336 37.596 38.000 -0.113 0.000 1.058 318 I HN 0.343 nan 8.210 nan 0.000 0.410 319 M N -0.084 119.439 119.600 -0.128 0.000 2.086 319 M HA -0.206 4.275 4.480 0.001 0.000 0.261 319 M C 2.492 178.788 176.300 -0.007 0.000 1.067 319 M CA 1.821 57.063 55.300 -0.097 0.000 1.116 319 M CB -0.495 31.980 32.600 -0.207 0.000 1.348 319 M HN 0.121 nan 8.290 nan 0.000 0.407 320 R N 0.149 120.661 120.500 0.020 0.000 2.091 320 R HA -0.129 4.212 4.340 0.001 0.000 0.238 320 R C 1.978 178.305 176.300 0.045 0.000 1.136 320 R CA 1.357 57.502 56.100 0.074 0.000 0.959 320 R CB -0.584 29.788 30.300 0.120 0.000 0.856 320 R HN 0.447 nan 8.270 nan 0.000 0.437 321 N N 0.694 119.412 118.700 0.029 0.000 2.120 321 N HA -0.122 4.619 4.740 0.001 0.000 0.188 321 N C 1.796 177.328 175.510 0.037 0.000 1.024 321 N CA 1.043 54.110 53.050 0.029 0.000 0.852 321 N CB -0.153 38.345 38.487 0.018 0.000 1.003 321 N HN 0.108 nan 8.380 nan 0.000 0.424 322 I N 2.008 122.594 120.570 0.027 0.000 2.208 322 I HA -0.216 3.954 4.170 0.001 0.000 0.245 322 I C 1.972 178.133 176.117 0.072 0.000 1.097 322 I CA 1.234 62.554 61.300 0.034 0.000 1.363 322 I CB -1.108 36.899 38.000 0.011 0.000 1.051 322 I HN 0.238 nan 8.210 nan 0.000 0.413 323 E N 0.510 120.765 120.200 0.091 0.000 2.110 323 E HA -0.204 4.147 4.350 0.001 0.000 0.193 323 E C 2.170 178.914 176.600 0.240 0.000 0.988 323 E CA 1.013 57.508 56.400 0.158 0.000 0.804 323 E CB -0.010 29.780 29.700 0.151 0.000 0.745 323 E HN 0.503 nan 8.360 nan 0.000 0.458 324 K N 0.305 120.785 120.400 0.134 0.000 2.025 324 K HA -0.061 4.259 4.320 0.001 0.000 0.207 324 K C 2.210 178.912 176.600 0.169 0.000 1.049 324 K CA 1.196 57.572 56.287 0.147 0.000 0.933 324 K CB -0.097 32.432 32.500 0.047 0.000 0.714 324 K HN 0.093 nan 8.250 nan 0.000 0.438 325 M N 0.535 120.198 119.600 0.105 0.000 2.065 325 M HA -0.203 4.277 4.480 0.001 0.000 0.259 325 M C 2.052 178.399 176.300 0.078 0.000 1.069 325 M CA 1.381 56.727 55.300 0.077 0.000 1.110 325 M CB -0.358 32.273 32.600 0.052 0.000 1.328 325 M HN 0.052 nan 8.290 nan 0.000 0.405 326 L N 0.299 121.574 121.223 0.086 0.000 2.042 326 L HA -0.095 4.245 4.340 0.001 0.000 0.210 326 L C 2.676 179.573 176.870 0.045 0.000 1.076 326 L CA 2.030 56.909 54.840 0.065 0.000 0.749 326 L CB -1.856 40.246 42.059 0.071 0.000 0.893 326 L HN 0.354 nan 8.230 nan 0.000 0.432 327 G N -1.385 107.461 108.800 0.077 0.000 2.422 327 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 327 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 327 G C 1.577 176.448 174.900 -0.049 0.000 1.146 327 G CA 0.808 45.855 45.100 -0.090 0.000 0.769 327 G HN 0.503 nan 8.290 nan 0.000 0.547 328 E N 0.323 120.550 120.200 0.044 0.000 2.076 328 E HA 0.116 4.466 4.350 0.001 0.000 0.190 328 E C 2.717 179.327 176.600 0.016 0.000 0.979 328 E CA 0.792 57.213 56.400 0.035 0.000 0.807 328 E CB -0.196 29.541 29.700 0.063 0.000 0.761 328 E HN 0.300 nan 8.360 nan 0.000 0.454 329 A N 1.276 124.109 122.820 0.021 0.000 1.873 329 A HA -0.100 4.220 4.320 0.001 0.000 0.215 329 A C 2.135 179.721 177.584 0.002 0.000 1.186 329 A CA 0.987 53.033 52.037 0.014 0.000 0.616 329 A CB -0.617 18.395 19.000 0.021 0.000 0.823 329 A HN 0.329 nan 8.150 nan 0.000 0.442 330 L N -0.925 120.294 121.223 -0.006 0.000 2.551 330 L HA 0.075 4.416 4.340 0.001 0.000 0.228 330 L C 1.894 178.747 176.870 -0.028 0.000 1.153 330 L CA 0.537 55.368 54.840 -0.016 0.000 0.851 330 L CB -0.496 41.550 42.059 -0.023 0.000 0.959 330 L HN 0.624 nan 8.230 nan 0.000 0.451 331 G N 0.776 109.559 108.800 -0.029 0.000 2.196 331 G HA2 -0.376 3.584 3.960 0.001 0.000 0.268 331 G HA3 -0.376 3.584 3.960 0.001 0.000 0.268 331 G C 0.193 175.061 174.900 -0.053 0.000 0.975 331 G CA 0.601 45.682 45.100 -0.032 0.000 0.648 331 G HN 0.572 nan 8.290 nan 0.000 0.538 332 N N -0.630 118.023 118.700 -0.078 0.000 2.578 332 N HA 0.397 5.138 4.740 0.001 0.000 0.282 332 N C -2.236 173.176 175.510 -0.162 0.000 1.119 332 N CA -1.354 51.631 53.050 -0.108 0.000 0.948 332 N CB 1.536 39.972 38.487 -0.085 0.000 1.546 332 N HN -0.145 nan 8.380 nan 0.000 0.525 333 P HA -0.136 nan 4.420 nan 0.000 0.218 333 P C 0.764 177.943 177.300 -0.202 0.000 1.148 333 P CA 1.165 64.046 63.100 -0.364 0.000 0.822 333 P CB 0.261 31.713 31.700 -0.413 0.000 0.784 334 Q N -0.735 118.944 119.800 -0.202 0.000 2.488 334 Q HA -0.106 4.234 4.340 0.001 0.000 0.211 334 Q C 1.393 177.339 176.000 -0.089 0.000 0.967 334 Q CA 0.724 56.420 55.803 -0.178 0.000 0.926 334 Q CB -0.133 28.474 28.738 -0.219 0.000 0.992 334 Q HN 0.449 nan 8.270 nan 0.000 0.506 335 E N -0.850 119.305 120.200 -0.075 0.000 2.474 335 E HA -0.034 4.316 4.350 0.001 0.000 0.194 335 E C 1.665 178.259 176.600 -0.009 0.000 1.041 335 E CA 0.058 56.435 56.400 -0.038 0.000 0.874 335 E CB 0.554 30.231 29.700 -0.038 0.000 0.914 335 E HN 0.137 nan 8.360 nan 0.000 0.498 336 V N 1.115 121.026 119.914 -0.004 0.000 2.261 336 V HA -0.228 3.893 4.120 0.001 0.000 0.246 336 V C 2.422 178.554 176.094 0.065 0.000 1.047 336 V CA 2.228 64.554 62.300 0.043 0.000 1.015 336 V CB -1.025 30.849 31.823 0.085 0.000 0.642 336 V HN 0.381 nan 8.190 nan 0.000 0.446 337 G N 0.559 109.404 108.800 0.075 0.000 2.491 337 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 337 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 337 G C -0.182 174.754 174.900 0.060 0.000 1.180 337 G CA 1.297 46.447 45.100 0.082 0.000 0.774 337 G HN 0.511 nan 8.290 nan 0.000 0.562 338 P HA -0.073 nan 4.420 nan 0.000 0.215 338 P C 2.093 179.414 177.300 0.035 0.000 1.153 338 P CA 0.630 63.749 63.100 0.032 0.000 0.853 338 P CB -0.131 31.579 31.700 0.018 0.000 0.788 339 L N -1.288 119.955 121.223 0.034 0.000 2.046 339 L HA -0.157 4.184 4.340 0.001 0.000 0.208 339 L C 2.212 179.111 176.870 0.047 0.000 1.077 339 L CA 1.523 56.384 54.840 0.036 0.000 0.747 339 L CB -0.751 41.326 42.059 0.031 0.000 0.896 339 L HN -0.111 nan 8.230 nan 0.000 0.432 340 L N -0.114 121.141 121.223 0.054 0.000 2.017 340 L HA -0.244 4.097 4.340 0.001 0.000 0.208 340 L C 2.408 179.317 176.870 0.065 0.000 1.073 340 L CA 1.332 56.208 54.840 0.060 0.000 0.745 340 L CB -0.785 41.316 42.059 0.070 0.000 0.894 340 L HN 0.410 nan 8.230 nan 0.000 0.432 341 N N -0.679 118.059 118.700 0.063 0.000 2.142 341 N HA -0.142 4.598 4.740 0.001 0.000 0.186 341 N C 1.797 177.344 175.510 0.061 0.000 1.023 341 N CA 1.864 54.952 53.050 0.062 0.000 0.852 341 N CB -0.423 38.096 38.487 0.054 0.000 0.998 341 N HN 0.285 nan 8.380 nan 0.000 0.424 342 T N 1.555 116.141 114.554 0.053 0.000 2.833 342 T HA -0.055 4.295 4.350 0.001 0.000 0.269 342 T C 1.970 176.709 174.700 0.065 0.000 1.054 342 T CA 0.794 62.923 62.100 0.048 0.000 1.135 342 T CB -0.033 68.858 68.868 0.038 0.000 0.869 342 T HN 0.212 nan 8.240 nan 0.000 0.466 343 M N 0.288 119.937 119.600 0.082 0.000 2.175 343 M HA 0.003 4.483 4.480 0.001 0.000 0.264 343 M C 2.105 178.526 176.300 0.201 0.000 1.063 343 M CA 1.442 56.815 55.300 0.122 0.000 1.119 343 M CB -0.106 32.558 32.600 0.106 0.000 1.377 343 M HN 0.397 nan 8.290 nan 0.000 0.415 344 I N -2.342 118.333 120.570 0.174 0.000 3.081 344 I HA 0.119 4.290 4.170 0.001 0.000 0.274 344 I C 0.389 176.591 176.117 0.142 0.000 1.178 344 I CA 0.343 61.784 61.300 0.235 0.000 1.460 344 I CB -0.294 37.810 38.000 0.173 0.000 1.137 344 I HN -0.201 nan 8.210 nan 0.000 0.443 345 K N 2.627 123.080 120.400 0.089 0.000 2.437 345 K HA 0.213 4.533 4.320 0.001 0.000 0.277 345 K C 1.162 177.781 176.600 0.031 0.000 1.073 345 K CA 0.966 57.286 56.287 0.055 0.000 1.105 345 K CB -0.313 32.213 32.500 0.043 0.000 0.881 345 K HN 0.637 nan 8.250 nan 0.000 0.475 346 G N 3.110 111.922 108.800 0.019 0.000 2.166 346 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 346 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 346 G C 0.747 175.621 174.900 -0.043 0.000 0.986 346 G CA 0.670 45.766 45.100 -0.007 0.000 0.683 346 G HN 0.727 nan 8.290 nan 0.000 0.527 347 R N -2.515 117.953 120.500 -0.053 0.000 2.428 347 R HA 0.269 4.610 4.340 0.001 0.000 0.193 347 R C 1.312 177.405 176.300 -0.345 0.000 0.852 347 R CA 0.712 56.689 56.100 -0.205 0.000 1.055 347 R CB 0.328 30.505 30.300 -0.205 0.000 1.343 347 R HN 0.397 nan 8.270 nan 0.000 0.655 348 Y N 0.947 121.252 120.300 0.009 0.000 2.471 348 Y HA 0.184 4.734 4.550 0.001 0.000 0.249 348 Y C 0.422 176.329 175.900 0.010 0.000 1.116 348 Y CA -0.900 57.204 58.100 0.008 0.000 1.240 348 Y CB 0.463 38.928 38.460 0.009 0.000 1.251 348 Y HN 0.096 nan 8.280 nan 0.000 0.527 349 N N 0.000 118.783 118.700 0.139 0.000 1.763 349 N HA 0.000 4.740 4.740 0.001 0.000 0.220 349 N CA 0.000 53.106 53.050 0.093 0.000 0.885 349 N CB 0.000 38.537 38.487 0.083 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667