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 1sxj_1_D DATA FIRST_RESID 26 DATA SEQUENCE PWVEKYRPKN LDEVTAQDHA VTVLKKTLKS ANLPHMLFYG PPGTGKTSTI DATA SEQUENCE LALTKELYGP DLMKSRILEL NASDERGISI VREKVKNFAR LTVSKPSKHD DATA SEQUENCE LENYPCPPYK IIILDEADSM TADAQSALRR TMETYSGVTR FCLICNYVTR DATA SEQUENCE IIDPLASQCS KFRFKALDAS NAIDRLRFIS EQENVKCDDG VLERILDISA DATA SEQUENCE GDLRRGITLL QSASKGAQYL GDGKNITSTQ VEELAGVVPH DILIEIVEKV DATA SEQUENCE KSGDFDEIKK YVNTFMKSGW SAASVVNQLH EYYITNDNFD TNFKNQISWL DATA SEQUENCE LFTTDSRLNN GTNEHIQLLN LLVKISQL 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.373 177.300 0.122 0.000 1.155 26 P CA 0.000 63.052 63.100 -0.079 0.000 0.800 26 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 27 W N 0.863 122.224 121.300 0.102 0.000 2.359 27 W HA -0.158 4.506 4.660 0.008 0.000 0.275 27 W C 1.522 178.147 176.519 0.176 0.000 1.217 27 W CA 0.543 57.994 57.345 0.178 0.000 1.196 27 W CB -1.376 27.966 29.460 -0.197 0.000 1.129 27 W HN 0.150 nan 8.180 nan 0.000 0.566 28 V N 0.821 120.883 119.914 0.248 0.000 2.233 28 V HA -0.289 3.836 4.120 0.009 0.000 0.247 28 V C 2.349 178.564 176.094 0.202 0.000 1.050 28 V CA 2.246 64.651 62.300 0.176 0.000 1.010 28 V CB -0.774 31.100 31.823 0.085 0.000 0.637 28 V HN 0.033 nan 8.190 nan 0.000 0.444 29 E N -0.408 119.895 120.200 0.172 0.000 2.230 29 E HA -0.049 4.306 4.350 0.009 0.000 0.192 29 E C 2.122 178.830 176.600 0.180 0.000 0.987 29 E CA 0.328 56.815 56.400 0.145 0.000 0.841 29 E CB -0.164 29.592 29.700 0.094 0.000 0.783 29 E HN 0.481 nan 8.360 nan 0.000 0.481 30 K N 0.110 120.670 120.400 0.267 0.000 2.439 30 K HA -0.055 4.271 4.320 0.009 0.000 0.197 30 K C 0.603 177.304 176.600 0.169 0.000 1.041 30 K CA 0.559 56.993 56.287 0.245 0.000 0.970 30 K CB -0.005 32.719 32.500 0.373 0.000 0.773 30 K HN 0.224 nan 8.250 nan 0.000 0.479 31 Y N 0.304 120.688 120.300 0.141 0.000 2.706 31 Y HA 0.213 4.769 4.550 0.010 0.000 0.255 31 Y C 0.341 176.306 175.900 0.107 0.000 1.163 31 Y CA -0.850 57.326 58.100 0.126 0.000 1.174 31 Y CB 0.324 38.870 38.460 0.144 0.000 1.200 31 Y HN -0.140 nan 8.280 nan 0.000 0.544 32 R N 2.357 122.972 120.500 0.191 0.000 2.351 32 R HA 0.168 4.514 4.340 0.009 0.000 0.318 32 R C -2.581 173.782 176.300 0.104 0.000 1.055 32 R CA -1.475 54.708 56.100 0.138 0.000 0.968 32 R CB 0.273 30.637 30.300 0.106 0.000 0.974 32 R HN -0.024 nan 8.270 nan 0.000 0.439 33 P HA -0.107 nan 4.420 nan 0.000 0.255 33 P C -0.577 176.763 177.300 0.066 0.000 1.161 33 P CA 0.732 63.878 63.100 0.076 0.000 0.768 33 P CB 0.399 32.143 31.700 0.074 0.000 0.746 34 K N 1.374 121.806 120.400 0.053 0.000 2.361 34 K HA 0.090 4.416 4.320 0.009 0.000 0.196 34 K C 0.453 177.088 176.600 0.058 0.000 1.039 34 K CA 0.524 56.842 56.287 0.052 0.000 1.001 34 K CB 0.163 32.688 32.500 0.041 0.000 0.795 34 K HN 0.454 nan 8.250 nan 0.000 0.495 35 N N 0.435 119.165 118.700 0.050 0.000 2.262 35 N HA 0.101 4.846 4.740 0.009 0.000 0.295 35 N C 0.255 175.792 175.510 0.045 0.000 1.161 35 N CA -0.463 52.617 53.050 0.050 0.000 0.767 35 N CB 1.914 40.423 38.487 0.036 0.000 1.499 35 N HN -0.173 nan 8.380 nan 0.000 0.476 36 L N 1.294 122.548 121.223 0.050 0.000 2.263 36 L HA -0.148 4.198 4.340 0.009 0.000 0.216 36 L C 1.441 178.321 176.870 0.017 0.000 1.111 36 L CA 1.728 56.594 54.840 0.043 0.000 0.773 36 L CB -0.231 41.857 42.059 0.049 0.000 0.906 36 L HN 0.555 nan 8.230 nan 0.000 0.439 37 D N -0.982 119.422 120.400 0.006 0.000 2.149 37 D HA -0.135 4.511 4.640 0.009 0.000 0.201 37 D C 1.898 178.180 176.300 -0.029 0.000 0.972 37 D CA 0.675 54.664 54.000 -0.018 0.000 0.835 37 D CB 0.102 40.887 40.800 -0.024 0.000 0.966 37 D HN 0.369 nan 8.370 nan 0.000 0.476 38 E N 0.864 121.055 120.200 -0.015 0.000 2.130 38 E HA -0.117 4.238 4.350 0.009 0.000 0.196 38 E C 1.154 177.749 176.600 -0.007 0.000 0.998 38 E CA 0.196 56.585 56.400 -0.018 0.000 0.806 38 E CB -0.331 29.378 29.700 0.015 0.000 0.738 38 E HN 0.110 nan 8.360 nan 0.000 0.459 39 V N 3.249 123.170 119.914 0.010 0.000 2.364 39 V HA -0.022 4.104 4.120 0.009 0.000 0.252 39 V C 1.304 177.386 176.094 -0.019 0.000 1.075 39 V CA 0.760 63.071 62.300 0.018 0.000 1.033 39 V CB 0.303 32.154 31.823 0.047 0.000 1.116 39 V HN 0.338 nan 8.190 nan 0.000 0.488 40 T N 4.471 119.009 114.554 -0.027 0.000 2.824 40 T HA 0.108 4.463 4.350 0.009 0.000 0.238 40 T C 1.972 176.634 174.700 -0.064 0.000 1.067 40 T CA 1.114 63.181 62.100 -0.055 0.000 1.286 40 T CB -0.714 68.120 68.868 -0.056 0.000 0.980 40 T HN 1.348 nan 8.240 nan 0.000 0.414 41 A N 1.855 124.652 122.820 -0.039 0.000 1.818 41 A HA -0.326 3.999 4.320 0.009 0.000 0.310 41 A C 1.438 178.975 177.584 -0.080 0.000 3.572 41 A CA 2.732 54.748 52.037 -0.035 0.000 0.984 41 A CB -1.721 17.284 19.000 0.008 0.000 0.719 41 A HN 0.793 nan 8.150 nan 0.000 0.500 42 Q N 1.139 120.886 119.800 -0.088 0.000 2.421 42 Q HA 0.381 4.726 4.340 0.009 0.000 0.242 42 Q C 0.082 175.929 176.000 -0.254 0.000 1.024 42 Q CA 0.562 56.254 55.803 -0.185 0.000 0.891 42 Q CB 0.872 29.464 28.738 -0.243 0.000 1.222 42 Q HN 0.683 nan 8.270 nan 0.000 0.483 43 D N 1.995 122.225 120.400 -0.284 0.000 2.454 43 D HA -0.073 4.573 4.640 0.009 0.000 0.214 43 D C 0.574 176.734 176.300 -0.232 0.000 1.088 43 D CA 0.146 53.994 54.000 -0.253 0.000 0.855 43 D CB -0.015 40.641 40.800 -0.239 0.000 1.025 43 D HN 0.578 nan 8.370 nan 0.000 0.502 44 H N 1.229 120.199 119.070 -0.168 0.000 2.492 44 H HA 0.028 4.589 4.556 0.009 0.000 0.296 44 H C 1.812 177.029 175.328 -0.185 0.000 1.095 44 H CA 1.626 57.579 56.048 -0.157 0.000 1.281 44 H CB 0.222 29.889 29.762 -0.158 0.000 1.374 44 H HN 0.405 nan 8.280 nan 0.000 0.545 45 A N -0.055 122.682 122.820 -0.139 0.000 1.944 45 A HA 0.076 4.401 4.320 0.009 0.000 0.207 45 A C 2.717 180.304 177.584 0.005 0.000 1.265 45 A CA 0.495 52.469 52.037 -0.105 0.000 0.712 45 A CB -0.383 18.457 19.000 -0.265 0.000 0.915 45 A HN 0.146 nan 8.150 nan 0.000 0.470 46 V N 0.667 120.503 119.914 -0.130 0.000 2.255 46 V HA -0.269 3.857 4.120 0.009 0.000 0.247 46 V C 2.717 178.810 176.094 -0.002 0.000 1.051 46 V CA 2.663 64.924 62.300 -0.064 0.000 1.018 46 V CB -1.426 30.340 31.823 -0.096 0.000 0.641 46 V HN 0.594 nan 8.190 nan 0.000 0.445 47 T N 0.118 114.655 114.554 -0.028 0.000 2.721 47 T HA -0.197 4.158 4.350 0.009 0.000 0.268 47 T C 1.830 176.547 174.700 0.028 0.000 1.038 47 T CA 1.754 63.848 62.100 -0.010 0.000 1.145 47 T CB -0.324 68.528 68.868 -0.028 0.000 0.858 47 T HN 0.345 nan 8.240 nan 0.000 0.459 48 V N 0.954 120.900 119.914 0.053 0.000 2.591 48 V HA -0.011 4.115 4.120 0.009 0.000 0.249 48 V C 2.403 178.593 176.094 0.159 0.000 1.053 48 V CA 1.082 63.436 62.300 0.090 0.000 1.068 48 V CB -0.637 31.226 31.823 0.067 0.000 0.689 48 V HN 0.430 nan 8.190 nan 0.000 0.462 49 L N -0.664 120.676 121.223 0.195 0.000 2.093 49 L HA -0.119 4.227 4.340 0.009 0.000 0.208 49 L C 2.733 179.672 176.870 0.116 0.000 1.085 49 L CA 1.282 56.228 54.840 0.178 0.000 0.755 49 L CB -0.608 41.523 42.059 0.120 0.000 0.904 49 L HN 0.200 nan 8.230 nan 0.000 0.435 50 K N 0.866 121.314 120.400 0.080 0.000 2.001 50 K HA -0.207 4.118 4.320 0.009 0.000 0.214 50 K C 2.064 178.698 176.600 0.057 0.000 1.050 50 K CA 1.688 58.010 56.287 0.057 0.000 0.934 50 K CB -0.296 32.224 32.500 0.033 0.000 0.718 50 K HN 0.311 nan 8.250 nan 0.000 0.443 51 K N -0.059 120.374 120.400 0.055 0.000 2.209 51 K HA -0.059 4.267 4.320 0.009 0.000 0.204 51 K C 1.943 178.581 176.600 0.062 0.000 1.048 51 K CA 1.402 57.718 56.287 0.049 0.000 0.940 51 K CB -0.047 32.478 32.500 0.040 0.000 0.729 51 K HN 0.144 nan 8.250 nan 0.000 0.451 52 T N 1.456 116.063 114.554 0.089 0.000 3.067 52 T HA -0.021 4.334 4.350 0.009 0.000 0.261 52 T C 1.529 176.289 174.700 0.099 0.000 1.110 52 T CA 0.208 62.368 62.100 0.100 0.000 1.113 52 T CB -0.026 68.927 68.868 0.141 0.000 0.917 52 T HN 0.052 nan 8.240 nan 0.000 0.499 53 L N 1.709 122.988 121.223 0.093 0.000 2.129 53 L HA -0.045 4.300 4.340 0.009 0.000 0.212 53 L C 1.683 178.588 176.870 0.058 0.000 1.087 53 L CA 1.782 56.672 54.840 0.084 0.000 0.757 53 L CB -0.471 41.629 42.059 0.068 0.000 0.896 53 L HN 0.062 nan 8.230 nan 0.000 0.434 54 K N -0.657 119.771 120.400 0.045 0.000 2.546 54 K HA 0.155 4.480 4.320 0.009 0.000 0.198 54 K C -0.096 176.525 176.600 0.035 0.000 1.028 54 K CA -0.053 56.249 56.287 0.026 0.000 1.150 54 K CB 0.006 32.516 32.500 0.017 0.000 0.876 54 K HN 0.255 nan 8.250 nan 0.000 0.508 55 S N -0.540 115.198 115.700 0.063 0.000 2.548 55 S HA 0.366 4.842 4.470 0.009 0.000 0.286 55 S C 0.199 174.874 174.600 0.126 0.000 1.098 55 S CA -0.814 57.430 58.200 0.073 0.000 0.930 55 S CB 1.935 65.173 63.200 0.063 0.000 1.070 55 S HN 0.209 nan 8.310 nan 0.000 0.480 56 A N 1.557 124.454 122.820 0.128 0.000 2.238 56 A HA 0.075 4.400 4.320 0.009 0.000 0.208 56 A C 1.169 178.830 177.584 0.128 0.000 1.177 56 A CA 0.385 52.556 52.037 0.223 0.000 0.804 56 A CB -0.372 18.728 19.000 0.166 0.000 0.823 56 A HN 0.708 nan 8.150 nan 0.000 0.482 57 N N 0.115 118.858 118.700 0.072 0.000 2.449 57 N HA 0.004 4.749 4.740 0.009 0.000 0.191 57 N C 0.145 175.650 175.510 -0.009 0.000 1.161 57 N CA -0.050 53.012 53.050 0.020 0.000 0.863 57 N CB -0.090 38.415 38.487 0.030 0.000 0.980 57 N HN 0.402 nan 8.380 nan 0.000 0.458 58 L N 3.142 124.366 121.223 0.002 0.000 2.810 58 L HA 0.010 4.355 4.340 0.009 0.000 0.279 58 L C -2.206 174.590 176.870 -0.123 0.000 1.144 58 L CA -0.729 54.100 54.840 -0.019 0.000 0.998 58 L CB -0.274 41.790 42.059 0.009 0.000 1.342 58 L HN -0.040 nan 8.230 nan 0.000 0.473 59 P HA 0.077 nan 4.420 nan 0.000 0.272 59 P C -0.496 176.778 177.300 -0.042 0.000 1.240 59 P CA -0.216 62.859 63.100 -0.040 0.000 0.791 59 P CB 0.331 32.090 31.700 0.098 0.000 0.978 60 H N 0.882 119.987 119.070 0.059 0.000 2.757 60 H HA 0.234 4.795 4.556 0.009 0.000 0.370 60 H C 0.475 175.869 175.328 0.110 0.000 1.172 60 H CA 0.748 56.837 56.048 0.068 0.000 1.426 60 H CB 0.251 30.051 29.762 0.062 0.000 1.438 60 H HN 0.380 nan 8.280 nan 0.000 0.612 61 M N 1.194 120.916 119.600 0.202 0.000 2.550 61 M HA 0.413 4.898 4.480 0.009 0.000 0.292 61 M C -1.486 174.889 176.300 0.126 0.000 1.221 61 M CA -1.304 54.112 55.300 0.193 0.000 0.873 61 M CB 2.765 35.400 32.600 0.058 0.000 1.727 61 M HN 0.214 nan 8.290 nan 0.000 0.459 62 L N 2.819 124.256 121.223 0.356 0.000 2.388 62 L HA 0.588 4.933 4.340 0.009 0.000 0.267 62 L C -2.025 175.263 176.870 0.697 0.000 0.995 62 L CA -0.170 54.880 54.840 0.350 0.000 0.864 62 L CB 0.928 43.170 42.059 0.305 0.000 1.216 62 L HN 0.699 nan 8.230 nan 0.000 0.430 63 F N 5.907 126.000 119.950 0.238 0.000 2.411 63 F HA 0.488 5.021 4.527 0.009 0.000 0.350 63 F C -0.387 175.510 175.800 0.163 0.000 1.114 63 F CA -0.867 57.238 58.000 0.175 0.000 1.135 63 F CB 1.004 39.891 39.000 -0.188 0.000 1.120 63 F HN 0.561 nan 8.300 nan 0.000 0.495 64 Y N 0.848 121.295 120.300 0.245 0.000 2.519 64 Y HA 0.842 5.398 4.550 0.009 0.000 0.336 64 Y C -0.679 175.292 175.900 0.118 0.000 1.089 64 Y CA -1.081 57.088 58.100 0.115 0.000 1.025 64 Y CB 1.766 40.306 38.460 0.134 0.000 1.318 64 Y HN 0.759 nan 8.280 nan 0.000 0.452 65 G N 1.702 110.519 108.800 0.029 0.000 2.320 65 G HA2 0.468 4.433 3.960 0.009 0.000 0.296 65 G HA3 0.468 4.433 3.960 0.009 0.000 0.296 65 G C -3.527 171.336 174.900 -0.062 0.000 1.306 65 G CA -1.338 43.745 45.100 -0.028 0.000 0.836 65 G HN 0.484 nan 8.290 nan 0.000 0.517 66 P HA 0.289 nan 4.420 nan 0.000 0.272 66 P C -2.475 174.799 177.300 -0.044 0.000 1.254 66 P CA -0.738 62.319 63.100 -0.072 0.000 0.795 66 P CB -0.029 31.656 31.700 -0.024 0.000 1.022 67 P HA 0.076 nan 4.420 nan 0.000 0.268 67 P C 0.432 177.737 177.300 0.009 0.000 1.205 67 P CA 1.003 64.098 63.100 -0.008 0.000 0.771 67 P CB -0.026 31.679 31.700 0.008 0.000 0.858 68 G N 2.468 111.274 108.800 0.010 0.000 2.366 68 G HA2 -0.267 3.698 3.960 0.009 0.000 0.299 68 G HA3 -0.267 3.698 3.960 0.009 0.000 0.299 68 G C 0.643 175.569 174.900 0.042 0.000 1.020 68 G CA 0.707 45.823 45.100 0.027 0.000 1.026 68 G HN 0.626 nan 8.290 nan 0.000 0.512 69 T N -3.333 111.248 114.554 0.045 0.000 3.086 69 T HA 0.475 4.830 4.350 0.009 0.000 0.250 69 T C 1.931 176.733 174.700 0.171 0.000 1.074 69 T CA 1.072 63.233 62.100 0.101 0.000 0.988 69 T CB 0.725 69.669 68.868 0.128 0.000 0.988 69 T HN 2.080 nan 8.240 nan 0.000 0.530 70 G N 1.548 110.416 108.800 0.112 0.000 2.168 70 G HA2 -0.238 3.727 3.960 0.009 0.000 0.197 70 G HA3 -0.238 3.727 3.960 0.009 0.000 0.197 70 G C 0.810 175.776 174.900 0.110 0.000 0.997 70 G CA 0.189 45.379 45.100 0.150 0.000 0.658 70 G HN 0.483 nan 8.290 nan 0.000 0.513 71 K N -0.059 120.230 120.400 -0.185 0.000 1.978 71 K HA -0.081 4.245 4.320 0.009 0.000 0.214 71 K C 2.521 179.097 176.600 -0.040 0.000 1.049 71 K CA 1.997 57.985 56.287 -0.500 0.000 0.939 71 K CB -0.493 31.634 32.500 -0.623 0.000 0.721 71 K HN 0.304 nan 8.250 nan 0.000 0.441 72 T N 1.113 115.660 114.554 -0.012 0.000 2.849 72 T HA -0.099 4.257 4.350 0.009 0.000 0.270 72 T C 2.056 176.803 174.700 0.078 0.000 1.066 72 T CA 1.424 63.548 62.100 0.040 0.000 1.130 72 T CB -0.138 68.741 68.868 0.019 0.000 0.864 72 T HN 0.154 nan 8.240 nan 0.000 0.481 73 S N 1.301 117.052 115.700 0.086 0.000 2.357 73 S HA -0.085 4.390 4.470 0.009 0.000 0.221 73 S C 2.427 177.107 174.600 0.134 0.000 1.031 73 S CA 1.216 59.477 58.200 0.102 0.000 0.982 73 S CB -0.635 62.626 63.200 0.102 0.000 0.853 73 S HN 0.541 nan 8.310 nan 0.000 0.458 74 T N 3.054 117.717 114.554 0.182 0.000 2.803 74 T HA -0.032 4.323 4.350 0.009 0.000 0.269 74 T C 1.686 176.543 174.700 0.263 0.000 1.052 74 T CA 1.170 63.401 62.100 0.218 0.000 1.136 74 T CB -0.502 68.528 68.868 0.271 0.000 0.864 74 T HN 0.360 nan 8.240 nan 0.000 0.467 75 I N 0.759 121.505 120.570 0.293 0.000 2.130 75 I HA -0.084 4.091 4.170 0.009 0.000 0.234 75 I C 2.327 178.526 176.117 0.137 0.000 1.067 75 I CA 1.163 62.600 61.300 0.228 0.000 1.339 75 I CB -0.691 37.376 38.000 0.112 0.000 1.073 75 I HN 0.119 nan 8.210 nan 0.000 0.405 76 L N 1.042 122.323 121.223 0.096 0.000 2.089 76 L HA -0.287 4.059 4.340 0.009 0.000 0.213 76 L C 2.875 179.796 176.870 0.085 0.000 1.079 76 L CA 1.530 56.410 54.840 0.067 0.000 0.758 76 L CB -0.920 41.169 42.059 0.052 0.000 0.891 76 L HN 0.350 nan 8.230 nan 0.000 0.433 77 A N 0.136 123.018 122.820 0.104 0.000 1.841 77 A HA -0.215 4.111 4.320 0.009 0.000 0.214 77 A C 2.212 179.869 177.584 0.122 0.000 1.195 77 A CA 1.649 53.748 52.037 0.104 0.000 0.611 77 A CB -0.796 18.264 19.000 0.100 0.000 0.835 77 A HN 0.315 nan 8.150 nan 0.000 0.443 78 L N 0.124 121.433 121.223 0.143 0.000 2.043 78 L HA -0.178 4.167 4.340 0.009 0.000 0.212 78 L C 2.390 179.371 176.870 0.185 0.000 1.075 78 L CA 2.937 57.872 54.840 0.160 0.000 0.752 78 L CB -0.993 41.179 42.059 0.189 0.000 0.891 78 L HN 0.416 nan 8.230 nan 0.000 0.432 79 T N -0.639 114.024 114.554 0.181 0.000 2.737 79 T HA -0.156 4.199 4.350 0.009 0.000 0.265 79 T C 1.862 176.691 174.700 0.214 0.000 1.038 79 T CA 1.624 63.859 62.100 0.226 0.000 1.144 79 T CB -0.171 68.747 68.868 0.084 0.000 0.866 79 T HN 0.356 nan 8.240 nan 0.000 0.434 80 K N 0.789 121.264 120.400 0.126 0.000 2.057 80 K HA -0.122 4.203 4.320 0.009 0.000 0.207 80 K C 2.383 179.074 176.600 0.152 0.000 1.049 80 K CA 1.308 57.651 56.287 0.094 0.000 0.931 80 K CB -0.136 32.414 32.500 0.084 0.000 0.714 80 K HN 0.207 nan 8.250 nan 0.000 0.440 81 E N 0.826 121.127 120.200 0.169 0.000 2.338 81 E HA -0.131 4.224 4.350 0.009 0.000 0.197 81 E C 1.505 178.220 176.600 0.192 0.000 1.007 81 E CA 0.603 57.114 56.400 0.185 0.000 0.849 81 E CB 0.133 29.909 29.700 0.127 0.000 0.774 81 E HN 0.123 nan 8.360 nan 0.000 0.506 82 L N -1.452 119.867 121.223 0.160 0.000 2.362 82 L HA 0.173 4.519 4.340 0.009 0.000 0.204 82 L C 1.094 177.882 176.870 -0.137 0.000 1.060 82 L CA 1.138 55.987 54.840 0.015 0.000 0.827 82 L CB -0.142 41.900 42.059 -0.028 0.000 1.027 82 L HN 0.096 nan 8.230 nan 0.000 0.474 83 Y N 0.068 120.328 120.300 -0.067 0.000 2.522 83 Y HA 0.582 5.137 4.550 0.009 0.000 0.277 83 Y C 1.323 176.898 175.900 -0.542 0.000 1.104 83 Y CA 0.121 58.106 58.100 -0.191 0.000 1.260 83 Y CB -0.350 38.026 38.460 -0.140 0.000 1.151 83 Y HN 0.108 nan 8.280 nan 0.000 0.539 84 G N 1.102 109.562 108.800 -0.566 0.000 2.850 84 G HA2 -0.181 3.785 3.960 0.009 0.000 0.686 84 G HA3 -0.181 3.785 3.960 0.009 0.000 0.686 84 G C -1.919 172.702 174.900 -0.465 0.000 1.164 84 G CA -0.609 43.778 45.100 -1.188 0.000 0.826 84 G HN 0.101 nan 8.290 nan 0.000 0.586 85 P HA -0.211 nan 4.420 nan 0.000 0.220 85 P C 1.362 178.613 177.300 -0.082 0.000 1.149 85 P CA 1.878 64.917 63.100 -0.102 0.000 0.829 85 P CB 0.144 31.823 31.700 -0.035 0.000 0.772 86 D N -0.838 119.503 120.400 -0.099 0.000 2.083 86 D HA -0.062 4.583 4.640 0.009 0.000 0.199 86 D C 1.875 178.155 176.300 -0.034 0.000 0.980 86 D CA 1.104 55.082 54.000 -0.037 0.000 0.851 86 D CB -0.729 40.072 40.800 0.002 0.000 0.997 86 D HN 0.207 nan 8.370 nan 0.000 0.449 87 L N 0.560 121.767 121.223 -0.027 0.000 2.610 87 L HA -0.031 4.314 4.340 0.009 0.000 0.232 87 L C 2.107 178.950 176.870 -0.045 0.000 1.149 87 L CA -0.342 54.508 54.840 0.017 0.000 0.872 87 L CB -0.179 41.955 42.059 0.124 0.000 0.992 87 L HN 0.015 nan 8.230 nan 0.000 0.447 88 M N 0.996 120.549 119.600 -0.078 0.000 3.138 88 M HA -0.298 4.188 4.480 0.009 0.000 0.280 88 M C 1.945 178.151 176.300 -0.157 0.000 1.053 88 M CA 2.088 57.308 55.300 -0.133 0.000 1.065 88 M CB -0.250 32.293 32.600 -0.094 0.000 1.207 88 M HN -0.045 nan 8.290 nan 0.000 0.551 89 K N -0.695 119.638 120.400 -0.112 0.000 2.574 89 K HA -0.050 4.275 4.320 0.009 0.000 0.193 89 K C 2.049 178.580 176.600 -0.115 0.000 1.035 89 K CA 0.878 57.094 56.287 -0.118 0.000 0.982 89 K CB -0.291 32.154 32.500 -0.092 0.000 0.795 89 K HN 0.435 nan 8.250 nan 0.000 0.491 90 S N 1.438 117.087 115.700 -0.085 0.000 2.388 90 S HA -0.041 4.435 4.470 0.009 0.000 0.223 90 S C 1.311 175.914 174.600 0.005 0.000 1.034 90 S CA 0.367 58.543 58.200 -0.041 0.000 0.963 90 S CB 0.203 63.399 63.200 -0.008 0.000 0.827 90 S HN 0.377 nan 8.310 nan 0.000 0.481 91 R N 0.245 120.735 120.500 -0.017 0.000 2.690 91 R HA 0.471 4.816 4.340 0.009 0.000 0.419 91 R C -1.321 175.011 176.300 0.054 0.000 1.090 91 R CA -0.287 55.880 56.100 0.111 0.000 1.064 91 R CB -0.223 30.124 30.300 0.078 0.000 1.391 91 R HN 0.243 nan 8.270 nan 0.000 0.586 92 I N 1.406 121.950 120.570 -0.044 0.000 2.569 92 I HA 0.309 4.484 4.170 0.009 0.000 0.290 92 I C -1.300 174.717 176.117 -0.166 0.000 1.088 92 I CA -0.974 60.271 61.300 -0.091 0.000 1.047 92 I CB 2.336 40.192 38.000 -0.239 0.000 1.237 92 I HN 0.094 nan 8.210 nan 0.000 0.421 93 L N 6.205 127.367 121.223 -0.102 0.000 2.362 93 L HA 0.707 5.052 4.340 0.009 0.000 0.275 93 L C -0.886 175.908 176.870 -0.126 0.000 0.998 93 L CA -0.022 54.679 54.840 -0.232 0.000 0.820 93 L CB 1.570 43.440 42.059 -0.314 0.000 1.270 93 L HN 0.639 nan 8.230 nan 0.000 0.415 94 E N 4.499 124.625 120.200 -0.124 0.000 2.256 94 E HA 0.491 4.847 4.350 0.009 0.000 0.268 94 E C -2.099 174.463 176.600 -0.064 0.000 0.877 94 E CA -0.639 55.712 56.400 -0.081 0.000 0.757 94 E CB 1.928 31.585 29.700 -0.072 0.000 1.183 94 E HN 0.605 nan 8.360 nan 0.000 0.418 95 L N 4.873 126.073 121.223 -0.039 0.000 2.409 95 L HA 0.413 4.758 4.340 0.009 0.000 0.272 95 L C -0.037 176.827 176.870 -0.011 0.000 0.980 95 L CA -0.603 54.224 54.840 -0.023 0.000 0.826 95 L CB 1.550 43.605 42.059 -0.007 0.000 1.268 95 L HN 0.542 nan 8.230 nan 0.000 0.407 96 N N 1.924 120.618 118.700 -0.010 0.000 3.002 96 N HA 0.476 5.221 4.740 0.009 0.000 0.331 96 N C 0.752 176.263 175.510 0.002 0.000 1.384 96 N CA -0.212 52.836 53.050 -0.003 0.000 0.780 96 N CB 0.925 39.408 38.487 -0.006 0.000 1.492 96 N HN 0.409 nan 8.380 nan 0.000 0.608 97 A N 0.174 122.998 122.820 0.006 0.000 2.032 97 A HA -0.225 4.101 4.320 0.009 0.000 0.221 97 A C 2.222 179.809 177.584 0.004 0.000 1.165 97 A CA 2.697 54.740 52.037 0.009 0.000 0.645 97 A CB -1.145 17.862 19.000 0.013 0.000 0.807 97 A HN 0.829 nan 8.150 nan 0.000 0.453 98 S N -0.002 115.698 115.700 0.000 0.000 2.335 98 S HA -0.057 4.418 4.470 0.009 0.000 0.217 98 S C 0.556 175.153 174.600 -0.005 0.000 1.032 98 S CA 0.474 58.672 58.200 -0.003 0.000 0.985 98 S CB -0.657 62.539 63.200 -0.006 0.000 0.896 98 S HN 0.449 nan 8.310 nan 0.000 0.445 99 D N 2.332 122.727 120.400 -0.009 0.000 2.419 99 D HA 0.172 4.818 4.640 0.009 0.000 0.236 99 D C -0.003 176.294 176.300 -0.005 0.000 1.165 99 D CA 0.318 54.312 54.000 -0.011 0.000 0.882 99 D CB 0.178 40.968 40.800 -0.017 0.000 1.201 99 D HN 0.564 nan 8.370 nan 0.000 0.443 100 E N 0.729 120.925 120.200 -0.006 0.000 2.259 100 E HA 0.156 4.511 4.350 0.009 0.000 0.281 100 E C -0.399 176.203 176.600 0.004 0.000 1.037 100 E CA -0.396 56.003 56.400 -0.001 0.000 0.854 100 E CB 0.428 30.126 29.700 -0.002 0.000 1.051 100 E HN 0.223 nan 8.360 nan 0.000 0.409 101 R N 3.538 124.043 120.500 0.009 0.000 2.681 101 R HA 0.285 4.631 4.340 0.009 0.000 0.277 101 R C 0.004 176.314 176.300 0.016 0.000 1.563 101 R CA -0.512 55.598 56.100 0.016 0.000 1.673 101 R CB 1.432 31.744 30.300 0.021 0.000 1.258 101 R HN 0.486 nan 8.270 nan 0.000 0.650 102 G N 0.146 108.954 108.800 0.014 0.000 2.535 102 G HA2 0.263 4.228 3.960 0.009 0.000 0.303 102 G HA3 0.263 4.228 3.960 0.009 0.000 0.303 102 G C 1.151 176.060 174.900 0.015 0.000 1.237 102 G CA -0.765 44.342 45.100 0.012 0.000 0.986 102 G HN 0.257 nan 8.290 nan 0.000 0.494 103 I N -0.143 120.434 120.570 0.012 0.000 2.248 103 I HA -0.243 3.933 4.170 0.009 0.000 0.248 103 I C 2.934 179.061 176.117 0.017 0.000 1.107 103 I CA 1.715 63.023 61.300 0.013 0.000 1.373 103 I CB -0.135 37.870 38.000 0.008 0.000 1.055 103 I HN 0.488 nan 8.210 nan 0.000 0.418 104 S N 0.735 116.444 115.700 0.015 0.000 2.383 104 S HA -0.106 4.369 4.470 0.009 0.000 0.227 104 S C 2.025 176.638 174.600 0.022 0.000 1.026 104 S CA 0.976 59.186 58.200 0.017 0.000 0.981 104 S CB -0.022 63.185 63.200 0.012 0.000 0.818 104 S HN 0.233 nan 8.310 nan 0.000 0.472 105 I N 1.313 121.896 120.570 0.022 0.000 2.193 105 I HA -0.049 4.127 4.170 0.009 0.000 0.240 105 I C 2.425 178.569 176.117 0.044 0.000 1.084 105 I CA 0.890 62.207 61.300 0.027 0.000 1.365 105 I CB -1.499 36.514 38.000 0.022 0.000 1.064 105 I HN 0.170 nan 8.210 nan 0.000 0.410 106 V N 1.264 121.207 119.914 0.049 0.000 2.332 106 V HA -0.262 3.863 4.120 0.009 0.000 0.248 106 V C 2.493 178.633 176.094 0.076 0.000 1.055 106 V CA 1.752 64.095 62.300 0.071 0.000 1.038 106 V CB -0.722 31.134 31.823 0.055 0.000 0.651 106 V HN 0.395 nan 8.190 nan 0.000 0.450 107 R N -0.979 119.554 120.500 0.055 0.000 2.307 107 R HA -0.013 4.332 4.340 0.009 0.000 0.199 107 R C 1.785 178.119 176.300 0.057 0.000 1.000 107 R CA 0.553 56.687 56.100 0.055 0.000 1.023 107 R CB 0.147 30.470 30.300 0.039 0.000 0.908 107 R HN 0.502 nan 8.270 nan 0.000 0.473 108 E N 0.577 120.808 120.200 0.052 0.000 2.720 108 E HA 0.054 4.410 4.350 0.009 0.000 0.260 108 E C 1.356 177.987 176.600 0.052 0.000 0.967 108 E CA 0.223 56.649 56.400 0.045 0.000 1.055 108 E CB -0.014 29.704 29.700 0.030 0.000 2.411 108 E HN -0.153 nan 8.360 nan 0.000 0.570 109 K N 0.260 120.686 120.400 0.043 0.000 2.059 109 K HA -0.182 4.144 4.320 0.009 0.000 0.212 109 K C 1.913 178.562 176.600 0.082 0.000 1.050 109 K CA 2.096 58.408 56.287 0.042 0.000 0.927 109 K CB -0.365 32.144 32.500 0.016 0.000 0.714 109 K HN 0.104 nan 8.250 nan 0.000 0.447 110 V N 1.198 121.171 119.914 0.097 0.000 2.261 110 V HA -0.239 3.887 4.120 0.009 0.000 0.246 110 V C 2.456 178.649 176.094 0.166 0.000 1.047 110 V CA 2.184 64.574 62.300 0.149 0.000 1.015 110 V CB -0.562 31.373 31.823 0.186 0.000 0.642 110 V HN 0.420 nan 8.190 nan 0.000 0.446 111 K N 0.034 120.520 120.400 0.144 0.000 2.152 111 K HA -0.205 4.120 4.320 0.009 0.000 0.206 111 K C 2.055 178.670 176.600 0.025 0.000 1.048 111 K CA 1.571 57.934 56.287 0.126 0.000 0.933 111 K CB -0.140 32.434 32.500 0.123 0.000 0.721 111 K HN 0.467 nan 8.250 nan 0.000 0.447 112 N N 0.355 119.080 118.700 0.042 0.000 2.080 112 N HA -0.170 4.575 4.740 0.009 0.000 0.189 112 N C 1.621 177.142 175.510 0.020 0.000 1.036 112 N CA 1.126 54.185 53.050 0.015 0.000 0.846 112 N CB -0.472 38.042 38.487 0.045 0.000 1.015 112 N HN 0.158 nan 8.380 nan 0.000 0.423 113 F N 2.001 121.902 119.950 -0.081 0.000 2.269 113 F HA 0.004 4.536 4.527 0.009 0.000 0.301 113 F C 2.125 177.851 175.800 -0.123 0.000 1.082 113 F CA 0.734 58.676 58.000 -0.096 0.000 1.360 113 F CB -0.440 38.503 39.000 -0.095 0.000 1.041 113 F HN 0.005 nan 8.300 nan 0.000 0.512 114 A N 0.669 123.354 122.820 -0.224 0.000 1.841 114 A HA -0.172 4.154 4.320 0.009 0.000 0.214 114 A C 2.443 179.722 177.584 -0.507 0.000 1.195 114 A CA 1.570 53.424 52.037 -0.306 0.000 0.611 114 A CB -0.891 18.120 19.000 0.018 0.000 0.835 114 A HN 0.396 nan 8.150 nan 0.000 0.443 115 R N -1.021 119.045 120.500 -0.724 0.000 2.120 115 R HA -0.059 4.287 4.340 0.009 0.000 0.234 115 R C 0.590 176.624 176.300 -0.443 0.000 1.123 115 R CA 0.376 55.871 56.100 -1.009 0.000 0.975 115 R CB -0.606 29.228 30.300 -0.777 0.000 0.866 115 R HN 0.390 nan 8.270 nan 0.000 0.446 116 L N 1.548 122.592 121.223 -0.297 0.000 2.516 116 L HA -0.034 4.311 4.340 0.009 0.000 0.288 116 L C -0.356 176.415 176.870 -0.165 0.000 1.246 116 L CA 1.134 55.873 54.840 -0.167 0.000 0.844 116 L CB 0.820 42.829 42.059 -0.084 0.000 1.106 116 L HN 0.048 nan 8.230 nan 0.000 0.509 117 T N 3.425 117.929 114.554 -0.083 0.000 2.913 117 T HA 0.312 4.667 4.350 0.009 0.000 0.297 117 T C 0.118 174.790 174.700 -0.046 0.000 1.029 117 T CA -0.632 61.436 62.100 -0.053 0.000 1.104 117 T CB 0.850 69.708 68.868 -0.018 0.000 0.964 117 T HN 0.451 nan 8.240 nan 0.000 0.532 118 V N 3.324 123.219 119.914 -0.032 0.000 3.178 118 V HA 0.109 4.234 4.120 0.009 0.000 0.306 118 V C 0.961 177.065 176.094 0.017 0.000 1.107 118 V CA -0.195 62.100 62.300 -0.009 0.000 1.195 118 V CB 0.670 32.500 31.823 0.012 0.000 0.993 118 V HN 1.116 nan 8.190 nan 0.000 0.493 119 S N 3.134 118.858 115.700 0.040 0.000 2.610 119 S HA 0.457 4.932 4.470 0.009 0.000 0.273 119 S C -0.463 174.156 174.600 0.033 0.000 1.274 119 S CA -0.975 57.251 58.200 0.043 0.000 1.023 119 S CB 0.757 63.993 63.200 0.061 0.000 0.962 119 S HN 0.595 nan 8.310 nan 0.000 0.523 120 K N 2.212 122.628 120.400 0.026 0.000 2.349 120 K HA 0.309 4.634 4.320 0.009 0.000 0.288 120 K C -2.371 174.242 176.600 0.022 0.000 1.058 120 K CA -1.234 55.065 56.287 0.020 0.000 0.953 120 K CB -0.062 32.448 32.500 0.017 0.000 0.997 120 K HN 0.468 nan 8.250 nan 0.000 0.477 121 P HA -0.013 nan 4.420 nan 0.000 0.272 121 P C -0.439 176.875 177.300 0.024 0.000 1.230 121 P CA -0.375 62.736 63.100 0.018 0.000 0.788 121 P CB 0.787 32.488 31.700 0.001 0.000 0.949 122 S N 0.658 116.379 115.700 0.036 0.000 2.669 122 S HA 0.247 4.723 4.470 0.009 0.000 0.270 122 S C 1.011 175.644 174.600 0.055 0.000 1.225 122 S CA -0.516 57.714 58.200 0.051 0.000 0.991 122 S CB 0.924 64.168 63.200 0.074 0.000 0.987 122 S HN 0.281 nan 8.310 nan 0.000 0.552 123 K N -0.154 120.286 120.400 0.066 0.000 2.097 123 K HA -0.172 4.153 4.320 0.009 0.000 0.206 123 K C 2.077 178.734 176.600 0.095 0.000 1.049 123 K CA 1.802 58.129 56.287 0.065 0.000 0.933 123 K CB -0.471 32.066 32.500 0.062 0.000 0.717 123 K HN 0.797 nan 8.250 nan 0.000 0.442 124 H N 1.650 120.743 119.070 0.038 0.000 2.357 124 H HA -0.081 4.481 4.556 0.009 0.000 0.301 124 H C 1.501 176.884 175.328 0.091 0.000 1.082 124 H CA 1.616 57.697 56.048 0.056 0.000 1.342 124 H CB -0.064 29.735 29.762 0.062 0.000 1.389 124 H HN 0.146 nan 8.280 nan 0.000 0.511 125 D N 0.250 120.624 120.400 -0.044 0.000 2.123 125 D HA -0.160 4.486 4.640 0.009 0.000 0.196 125 D C 2.170 178.445 176.300 -0.042 0.000 0.992 125 D CA 1.161 55.139 54.000 -0.038 0.000 0.833 125 D CB -0.397 40.411 40.800 0.013 0.000 0.954 125 D HN 0.346 nan 8.370 nan 0.000 0.455 126 L N 1.099 122.301 121.223 -0.034 0.000 2.450 126 L HA -0.113 4.232 4.340 0.009 0.000 0.224 126 L C 1.580 178.415 176.870 -0.058 0.000 1.149 126 L CA 1.508 56.327 54.840 -0.035 0.000 0.816 126 L CB -0.167 41.882 42.059 -0.016 0.000 0.932 126 L HN -0.048 nan 8.230 nan 0.000 0.449 127 E N -1.733 118.407 120.200 -0.099 0.000 2.389 127 E HA -0.001 4.355 4.350 0.009 0.000 0.199 127 E C 1.338 177.829 176.600 -0.181 0.000 0.978 127 E CA 0.420 56.755 56.400 -0.108 0.000 0.912 127 E CB 0.289 29.962 29.700 -0.045 0.000 0.907 127 E HN 0.660 nan 8.360 nan 0.000 0.494 128 N N -0.941 117.586 118.700 -0.288 0.000 2.445 128 N HA 0.033 4.778 4.740 0.009 0.000 0.204 128 N C -0.639 174.531 175.510 -0.566 0.000 1.098 128 N CA 0.022 52.800 53.050 -0.452 0.000 0.859 128 N CB 0.709 38.813 38.487 -0.639 0.000 1.249 128 N HN -0.096 nan 8.380 nan 0.000 0.462 129 Y N 0.964 121.170 120.300 -0.157 0.000 2.485 129 Y HA 0.478 5.034 4.550 0.009 0.000 0.345 129 Y C -2.325 173.487 175.900 -0.146 0.000 0.998 129 Y CA -2.670 55.354 58.100 -0.126 0.000 1.059 129 Y CB 1.145 39.541 38.460 -0.108 0.000 1.234 129 Y HN -0.005 nan 8.280 nan 0.000 0.461 130 P HA 0.128 nan 4.420 nan 0.000 0.275 130 P C -0.817 176.363 177.300 -0.199 0.000 1.276 130 P CA -0.088 62.956 63.100 -0.094 0.000 0.782 130 P CB 0.310 31.956 31.700 -0.090 0.000 0.851 131 C N 6.799 125.983 119.300 -0.194 0.000 2.136 131 C HA 0.281 4.747 4.460 0.009 0.000 0.381 131 C C -1.730 173.067 174.990 -0.322 0.000 1.039 131 C CA -1.404 57.441 59.018 -0.288 0.000 1.491 131 C CB -0.960 26.688 27.740 -0.154 0.000 1.663 131 C HN 0.494 nan 8.230 nan 0.000 0.470 132 P HA 0.107 nan 4.420 nan 0.000 0.266 132 P C -2.343 174.699 177.300 -0.431 0.000 1.193 132 P CA -0.525 62.250 63.100 -0.542 0.000 0.770 132 P CB 0.148 31.199 31.700 -1.082 0.000 0.836 133 P HA 0.093 nan 4.420 nan 0.000 0.246 133 P C -1.177 176.160 177.300 0.061 0.000 1.686 133 P CA 0.324 63.395 63.100 -0.050 0.000 0.867 133 P CB -0.743 30.968 31.700 0.019 0.000 1.733 134 Y N -1.655 118.665 120.300 0.033 0.000 2.624 134 Y HA 0.560 5.116 4.550 0.009 0.000 0.334 134 Y C -0.570 175.401 175.900 0.118 0.000 1.155 134 Y CA -2.217 55.910 58.100 0.044 0.000 1.046 134 Y CB 1.062 39.542 38.460 0.034 0.000 1.316 134 Y HN -0.176 nan 8.280 nan 0.000 0.457 135 K N 2.300 122.881 120.400 0.302 0.000 2.267 135 K HA 0.870 5.196 4.320 0.009 0.000 0.236 135 K C -1.275 175.440 176.600 0.193 0.000 1.030 135 K CA -0.803 55.579 56.287 0.159 0.000 0.930 135 K CB 2.150 34.533 32.500 -0.196 0.000 1.182 135 K HN 0.775 nan 8.250 nan 0.000 0.474 136 I N 1.049 121.657 120.570 0.064 0.000 2.569 136 I HA 0.262 4.438 4.170 0.009 0.000 0.290 136 I C -1.324 174.755 176.117 -0.063 0.000 1.088 136 I CA -1.171 60.136 61.300 0.012 0.000 1.047 136 I CB 1.998 40.038 38.000 0.066 0.000 1.237 136 I HN 0.495 nan 8.210 nan 0.000 0.421 137 I N 7.092 127.498 120.570 -0.272 0.000 2.355 137 I HA 0.360 4.536 4.170 0.009 0.000 0.288 137 I C -0.106 175.874 176.117 -0.230 0.000 0.999 137 I CA -0.361 60.727 61.300 -0.353 0.000 1.163 137 I CB 1.268 38.697 38.000 -0.952 0.000 1.316 137 I HN 0.280 nan 8.210 nan 0.000 0.454 138 I N 5.114 125.615 120.570 -0.115 0.000 2.355 138 I HA 0.495 4.671 4.170 0.009 0.000 0.288 138 I C -0.880 175.215 176.117 -0.037 0.000 0.999 138 I CA -0.668 60.586 61.300 -0.075 0.000 1.163 138 I CB 1.049 38.998 38.000 -0.086 0.000 1.316 138 I HN 0.301 nan 8.210 nan 0.000 0.454 139 L N 5.464 126.689 121.223 0.005 0.000 2.360 139 L HA 0.384 4.729 4.340 0.009 0.000 0.265 139 L C -0.049 176.821 176.870 -0.000 0.000 1.066 139 L CA -0.275 54.580 54.840 0.025 0.000 0.929 139 L CB 0.295 42.404 42.059 0.084 0.000 1.306 139 L HN 0.627 nan 8.230 nan 0.000 0.434 140 D N 2.855 123.246 120.400 -0.015 0.000 2.357 140 D HA 0.026 4.671 4.640 0.009 0.000 0.242 140 D C 0.757 177.059 176.300 0.004 0.000 1.153 140 D CA 0.224 54.215 54.000 -0.016 0.000 0.918 140 D CB 0.864 41.653 40.800 -0.018 0.000 1.181 140 D HN 0.420 nan 8.370 nan 0.000 0.435 141 E N 0.294 120.501 120.200 0.011 0.000 2.660 141 E HA -0.271 4.084 4.350 0.009 0.000 0.260 141 E C 0.868 177.487 176.600 0.031 0.000 1.122 141 E CA 0.827 57.242 56.400 0.025 0.000 0.755 141 E CB -2.247 27.466 29.700 0.021 0.000 1.345 141 E HN 0.477 nan 8.360 nan 0.000 0.421 142 A N 0.546 123.384 122.820 0.030 0.000 2.131 142 A HA -0.239 4.087 4.320 0.009 0.000 0.220 142 A C 1.951 179.558 177.584 0.039 0.000 1.158 142 A CA 1.631 53.687 52.037 0.032 0.000 0.665 142 A CB -0.266 18.753 19.000 0.031 0.000 0.795 142 A HN 0.330 nan 8.150 nan 0.000 0.460 143 D N 0.948 121.381 120.400 0.054 0.000 2.133 143 D HA -0.166 4.479 4.640 0.009 0.000 0.192 143 D C 1.550 177.882 176.300 0.053 0.000 1.001 143 D CA 1.918 55.962 54.000 0.073 0.000 0.844 143 D CB -0.072 40.792 40.800 0.106 0.000 0.944 143 D HN 0.505 nan 8.370 nan 0.000 0.447 144 S N -0.362 115.365 115.700 0.044 0.000 2.699 144 S HA 0.274 4.750 4.470 0.009 0.000 0.251 144 S C 0.585 175.197 174.600 0.021 0.000 1.179 144 S CA -0.549 57.669 58.200 0.030 0.000 1.200 144 S CB -0.340 62.878 63.200 0.029 0.000 0.848 144 S HN 0.119 nan 8.310 nan 0.000 0.472 145 M N 2.927 122.539 119.600 0.019 0.000 2.300 145 M HA 0.266 4.752 4.480 0.009 0.000 0.348 145 M C 0.285 176.589 176.300 0.007 0.000 1.151 145 M CA -0.498 54.811 55.300 0.014 0.000 1.046 145 M CB 1.864 34.473 32.600 0.016 0.000 1.647 145 M HN 0.448 nan 8.290 nan 0.000 0.451 146 T N 0.467 115.024 114.554 0.005 0.000 2.908 146 T HA 0.179 4.534 4.350 0.009 0.000 0.301 146 T C 1.218 175.916 174.700 -0.003 0.000 1.019 146 T CA -0.082 62.018 62.100 0.000 0.000 1.152 146 T CB 0.835 69.703 68.868 0.000 0.000 0.966 146 T HN 0.762 nan 8.240 nan 0.000 0.540 147 A N 3.351 126.167 122.820 -0.006 0.000 1.997 147 A HA -0.197 4.128 4.320 0.009 0.000 0.221 147 A C 2.098 179.675 177.584 -0.013 0.000 1.172 147 A CA 1.955 53.985 52.037 -0.011 0.000 0.645 147 A CB -0.753 18.240 19.000 -0.012 0.000 0.813 147 A HN 0.957 nan 8.150 nan 0.000 0.454 148 D N 0.097 120.491 120.400 -0.009 0.000 2.092 148 D HA -0.143 4.503 4.640 0.009 0.000 0.193 148 D C 2.296 178.591 176.300 -0.008 0.000 0.994 148 D CA 1.752 55.747 54.000 -0.008 0.000 0.828 148 D CB -0.558 40.240 40.800 -0.005 0.000 0.963 148 D HN 0.478 nan 8.370 nan 0.000 0.450 149 A N 1.055 123.872 122.820 -0.004 0.000 1.902 149 A HA -0.237 4.089 4.320 0.009 0.000 0.217 149 A C 2.182 179.760 177.584 -0.010 0.000 1.181 149 A CA 1.478 53.516 52.037 0.000 0.000 0.623 149 A CB -0.670 18.335 19.000 0.009 0.000 0.818 149 A HN 0.229 nan 8.150 nan 0.000 0.443 150 Q N -0.260 119.530 119.800 -0.016 0.000 2.061 150 Q HA -0.158 4.187 4.340 0.009 0.000 0.204 150 Q C 2.482 178.450 176.000 -0.053 0.000 0.984 150 Q CA 1.868 57.650 55.803 -0.034 0.000 0.846 150 Q CB -0.256 28.463 28.738 -0.031 0.000 0.902 150 Q HN 0.677 nan 8.270 nan 0.000 0.421 151 S N 0.739 116.415 115.700 -0.040 0.000 2.370 151 S HA -0.182 4.293 4.470 0.009 0.000 0.226 151 S C 2.024 176.596 174.600 -0.047 0.000 1.033 151 S CA 1.089 59.263 58.200 -0.044 0.000 1.011 151 S CB -0.284 62.898 63.200 -0.030 0.000 0.852 151 S HN 0.513 nan 8.310 nan 0.000 0.457 152 A N 1.001 123.802 122.820 -0.031 0.000 2.070 152 A HA 0.062 4.387 4.320 0.009 0.000 0.220 152 A C 2.034 179.597 177.584 -0.035 0.000 1.159 152 A CA 0.846 52.871 52.037 -0.020 0.000 0.656 152 A CB -0.567 18.434 19.000 0.001 0.000 0.800 152 A HN 0.457 nan 8.150 nan 0.000 0.453 153 L N -1.412 119.770 121.223 -0.068 0.000 2.056 153 L HA -0.157 4.188 4.340 0.009 0.000 0.207 153 L C 2.737 179.467 176.870 -0.232 0.000 1.078 153 L CA 1.031 55.784 54.840 -0.145 0.000 0.749 153 L CB -0.491 41.456 42.059 -0.186 0.000 0.901 153 L HN 0.411 nan 8.230 nan 0.000 0.433 154 R N -0.156 120.232 120.500 -0.186 0.000 2.223 154 R HA -0.246 4.100 4.340 0.009 0.000 0.229 154 R C 2.408 178.603 176.300 -0.175 0.000 1.105 154 R CA 1.875 57.863 56.100 -0.186 0.000 0.880 154 R CB -0.364 29.864 30.300 -0.120 0.000 0.853 154 R HN 0.209 nan 8.270 nan 0.000 0.429 155 R N -0.094 120.336 120.500 -0.117 0.000 2.127 155 R HA -0.074 4.271 4.340 0.009 0.000 0.238 155 R C 2.240 178.467 176.300 -0.121 0.000 1.134 155 R CA 1.513 57.546 56.100 -0.112 0.000 0.975 155 R CB -0.882 29.369 30.300 -0.082 0.000 0.865 155 R HN 0.428 nan 8.270 nan 0.000 0.447 156 T N 2.069 116.582 114.554 -0.069 0.000 2.643 156 T HA -0.154 4.201 4.350 0.009 0.000 0.264 156 T C 1.505 176.231 174.700 0.044 0.000 1.045 156 T CA 1.762 63.904 62.100 0.070 0.000 1.155 156 T CB -0.189 68.756 68.868 0.128 0.000 0.863 156 T HN 0.417 nan 8.240 nan 0.000 0.420 157 M N 0.916 120.355 119.600 -0.268 0.000 3.131 157 M HA 0.418 4.904 4.480 0.009 0.000 0.213 157 M C 1.036 177.181 176.300 -0.259 0.000 1.307 157 M CA 0.598 55.625 55.300 -0.455 0.000 1.263 157 M CB -0.012 31.707 32.600 -1.468 0.000 1.419 157 M HN 0.176 nan 8.290 nan 0.000 0.446 158 E N 0.332 120.476 120.200 -0.094 0.000 2.661 158 E HA -0.023 4.333 4.350 0.009 0.000 0.202 158 E C 1.222 177.782 176.600 -0.067 0.000 0.911 158 E CA 0.864 57.236 56.400 -0.046 0.000 1.581 158 E CB 0.373 30.014 29.700 -0.098 0.000 1.667 158 E HN 0.608 nan 8.360 nan 0.000 0.911 159 T N -1.764 112.661 114.554 -0.216 0.000 3.081 159 T HA 0.107 4.462 4.350 0.009 0.000 0.250 159 T C 0.774 175.217 174.700 -0.428 0.000 1.100 159 T CA 0.206 62.084 62.100 -0.369 0.000 1.038 159 T CB -0.234 68.290 68.868 -0.574 0.000 0.962 159 T HN 0.178 nan 8.240 nan 0.000 0.516 160 Y N 0.875 121.222 120.300 0.077 0.000 2.720 160 Y HA 0.451 5.007 4.550 0.009 0.000 0.268 160 Y C 1.995 177.963 175.900 0.113 0.000 1.142 160 Y CA -0.878 57.273 58.100 0.087 0.000 1.193 160 Y CB 0.601 39.119 38.460 0.096 0.000 1.176 160 Y HN 0.128 nan 8.280 nan 0.000 0.542 161 S N -0.047 115.771 115.700 0.197 0.000 2.447 161 S HA -0.138 4.337 4.470 0.009 0.000 0.233 161 S C 2.307 176.941 174.600 0.056 0.000 1.006 161 S CA 1.158 59.431 58.200 0.122 0.000 0.957 161 S CB -0.263 62.978 63.200 0.068 0.000 0.773 161 S HN 0.787 nan 8.310 nan 0.000 0.507 162 G N 1.000 109.855 108.800 0.092 0.000 2.470 162 G HA2 -0.081 3.885 3.960 0.009 0.000 0.220 162 G HA3 -0.081 3.885 3.960 0.009 0.000 0.220 162 G C 1.178 176.143 174.900 0.107 0.000 1.121 162 G CA 1.367 46.517 45.100 0.084 0.000 0.766 162 G HN 0.644 nan 8.290 nan 0.000 0.553 163 V N -4.404 115.584 119.914 0.124 0.000 3.356 163 V HA 0.398 4.524 4.120 0.009 0.000 0.274 163 V C 0.245 176.407 176.094 0.114 0.000 1.631 163 V CA 0.392 62.767 62.300 0.125 0.000 1.025 163 V CB 0.696 32.558 31.823 0.064 0.000 0.840 163 V HN -0.017 nan 8.190 nan 0.000 0.419 164 T N 1.996 116.609 114.554 0.099 0.000 2.893 164 T HA 0.758 5.114 4.350 0.009 0.000 0.291 164 T C -0.814 173.955 174.700 0.116 0.000 1.028 164 T CA -0.390 61.746 62.100 0.061 0.000 0.995 164 T CB 2.383 71.274 68.868 0.038 0.000 1.051 164 T HN 0.405 nan 8.240 nan 0.000 0.470 165 R N 1.302 121.835 120.500 0.055 0.000 2.533 165 R HA 0.485 4.831 4.340 0.009 0.000 0.288 165 R C -1.398 175.042 176.300 0.234 0.000 1.039 165 R CA -0.637 55.537 56.100 0.124 0.000 0.909 165 R CB 1.497 31.592 30.300 -0.342 0.000 1.195 165 R HN 0.412 nan 8.270 nan 0.000 0.438 166 F N 0.934 121.101 119.950 0.362 0.000 2.380 166 F HA 0.503 5.035 4.527 0.009 0.000 0.321 166 F C 0.544 176.364 175.800 0.033 0.000 1.103 166 F CA -0.789 57.283 58.000 0.121 0.000 1.067 166 F CB 1.327 40.315 39.000 -0.020 0.000 1.265 166 F HN 0.339 nan 8.300 nan 0.000 0.517 167 C N 4.547 123.914 119.300 0.111 0.000 2.505 167 C HA 0.714 5.180 4.460 0.009 0.000 0.342 167 C C -1.156 173.765 174.990 -0.116 0.000 1.121 167 C CA -0.833 58.101 59.018 -0.140 0.000 1.306 167 C CB -0.763 26.776 27.740 -0.334 0.000 1.897 167 C HN 0.678 nan 8.230 nan 0.000 0.446 168 L N 6.810 127.968 121.223 -0.108 0.000 2.313 168 L HA 0.702 5.048 4.340 0.009 0.000 0.283 168 L C -0.643 176.192 176.870 -0.058 0.000 1.013 168 L CA -0.527 54.289 54.840 -0.040 0.000 0.816 168 L CB 1.412 43.482 42.059 0.017 0.000 1.236 168 L HN 0.454 nan 8.230 nan 0.000 0.419 169 I N 2.586 123.136 120.570 -0.033 0.000 2.603 169 I HA 0.695 4.870 4.170 0.009 0.000 0.300 169 I C 0.020 176.171 176.117 0.055 0.000 1.017 169 I CA -0.300 61.009 61.300 0.015 0.000 1.098 169 I CB 1.964 39.947 38.000 -0.029 0.000 1.279 169 I HN 0.817 nan 8.210 nan 0.000 0.437 170 C N 1.863 121.220 119.300 0.096 0.000 3.249 170 C HA 0.512 4.978 4.460 0.009 0.000 0.350 170 C C 0.157 175.207 174.990 0.099 0.000 1.431 170 C CA -0.723 58.356 59.018 0.101 0.000 1.209 170 C CB 1.134 28.948 27.740 0.122 0.000 1.546 170 C HN 0.800 nan 8.230 nan 0.000 0.450 171 N N -1.294 117.446 118.700 0.066 0.000 2.348 171 N HA 0.279 5.024 4.740 0.009 0.000 0.183 171 N C -1.081 174.266 175.510 -0.273 0.000 1.094 171 N CA 0.553 53.532 53.050 -0.118 0.000 0.885 171 N CB 0.168 38.529 38.487 -0.211 0.000 1.065 171 N HN 0.748 nan 8.380 nan 0.000 0.472 172 Y N -0.176 120.197 120.300 0.122 0.000 2.346 172 Y HA 0.222 4.777 4.550 0.009 0.000 0.332 172 Y C 1.134 177.040 175.900 0.010 0.000 0.985 172 Y CA -1.163 56.990 58.100 0.087 0.000 1.112 172 Y CB 1.465 39.957 38.460 0.054 0.000 1.170 172 Y HN -0.251 nan 8.280 nan 0.000 0.447 173 V N -1.293 118.643 119.914 0.037 0.000 2.490 173 V HA -0.218 3.907 4.120 0.009 0.000 0.250 173 V C 1.619 177.689 176.094 -0.040 0.000 1.061 173 V CA 2.321 64.517 62.300 -0.173 0.000 1.064 173 V CB -1.120 30.431 31.823 -0.452 0.000 0.670 173 V HN 0.892 nan 8.190 nan 0.000 0.461 174 T N 0.343 114.919 114.554 0.036 0.000 2.737 174 T HA -0.182 4.174 4.350 0.009 0.000 0.269 174 T C 1.944 176.652 174.700 0.013 0.000 1.040 174 T CA 1.783 63.896 62.100 0.023 0.000 1.142 174 T CB -0.367 68.518 68.868 0.029 0.000 0.861 174 T HN 0.398 nan 8.240 nan 0.000 0.456 175 R N 0.424 120.950 120.500 0.043 0.000 2.307 175 R HA 0.229 4.575 4.340 0.009 0.000 0.199 175 R C 0.561 176.871 176.300 0.017 0.000 1.000 175 R CA 0.257 56.374 56.100 0.029 0.000 1.023 175 R CB -0.376 29.962 30.300 0.063 0.000 0.908 175 R HN 0.436 nan 8.270 nan 0.000 0.473 176 I N 3.045 123.618 120.570 0.006 0.000 2.330 176 I HA 0.197 4.372 4.170 0.009 0.000 0.289 176 I C 0.796 176.901 176.117 -0.021 0.000 1.001 176 I CA -1.057 60.239 61.300 -0.008 0.000 1.193 176 I CB 1.315 39.309 38.000 -0.009 0.000 1.345 176 I HN -0.049 nan 8.210 nan 0.000 0.461 177 I N 2.914 123.471 120.570 -0.022 0.000 2.996 177 I HA -0.098 4.078 4.170 0.009 0.000 0.310 177 I C 0.754 176.853 176.117 -0.030 0.000 1.225 177 I CA -0.056 61.228 61.300 -0.026 0.000 1.442 177 I CB 0.310 38.293 38.000 -0.029 0.000 1.334 177 I HN 0.576 nan 8.210 nan 0.000 0.550 178 D N 7.084 127.468 120.400 -0.027 0.000 2.191 178 D HA -0.180 4.465 4.640 0.009 0.000 0.190 178 D C -0.235 176.049 176.300 -0.027 0.000 1.007 178 D CA 1.925 55.910 54.000 -0.025 0.000 0.865 178 D CB -1.609 39.179 40.800 -0.020 0.000 0.929 178 D HN 0.588 nan 8.370 nan 0.000 0.447 179 P HA -0.129 nan 4.420 nan 0.000 0.215 179 P C 1.838 179.109 177.300 -0.049 0.000 1.163 179 P CA 0.925 64.001 63.100 -0.039 0.000 0.894 179 P CB -0.051 31.621 31.700 -0.046 0.000 0.791 180 L N -1.364 119.823 121.223 -0.059 0.000 2.056 180 L HA -0.133 4.213 4.340 0.009 0.000 0.207 180 L C 2.444 179.293 176.870 -0.036 0.000 1.078 180 L CA 1.428 56.224 54.840 -0.074 0.000 0.749 180 L CB -1.221 40.787 42.059 -0.085 0.000 0.901 180 L HN -0.058 nan 8.230 nan 0.000 0.433 181 A N -1.000 121.806 122.820 -0.024 0.000 2.076 181 A HA -0.229 4.097 4.320 0.009 0.000 0.220 181 A C 2.531 180.125 177.584 0.015 0.000 1.160 181 A CA 2.081 54.115 52.037 -0.006 0.000 0.653 181 A CB -0.483 18.499 19.000 -0.030 0.000 0.801 181 A HN 0.381 nan 8.150 nan 0.000 0.455 182 S N -1.160 114.541 115.700 0.002 0.000 2.362 182 S HA -0.126 4.349 4.470 0.009 0.000 0.221 182 S C 2.141 176.757 174.600 0.027 0.000 1.032 182 S CA 1.172 59.379 58.200 0.012 0.000 0.973 182 S CB -0.302 62.896 63.200 -0.003 0.000 0.849 182 S HN 0.679 nan 8.310 nan 0.000 0.465 183 Q N -0.233 119.572 119.800 0.009 0.000 2.170 183 Q HA -0.032 4.314 4.340 0.009 0.000 0.203 183 Q C 0.521 176.579 176.000 0.096 0.000 0.976 183 Q CA 0.689 56.508 55.803 0.027 0.000 0.858 183 Q CB -0.139 28.567 28.738 -0.053 0.000 0.907 183 Q HN 0.516 nan 8.270 nan 0.000 0.433 184 C N 0.326 119.683 119.300 0.095 0.000 2.459 184 C HA 0.333 4.798 4.460 0.009 0.000 0.374 184 C C 0.752 175.870 174.990 0.214 0.000 1.241 184 C CA -0.896 58.228 59.018 0.177 0.000 2.352 184 C CB 1.145 28.979 27.740 0.157 0.000 2.490 184 C HN 0.185 nan 8.230 nan 0.000 0.583 185 S N 1.543 117.424 115.700 0.302 0.000 2.465 185 S HA 0.288 4.764 4.470 0.009 0.000 0.279 185 S C -0.251 174.650 174.600 0.501 0.000 1.201 185 S CA -0.381 58.021 58.200 0.337 0.000 1.053 185 S CB -0.206 63.237 63.200 0.405 0.000 0.953 185 S HN 0.593 nan 8.310 nan 0.000 0.488 186 K N 3.430 124.030 120.400 0.333 0.000 2.368 186 K HA 0.336 4.662 4.320 0.009 0.000 0.282 186 K C -1.100 175.694 176.600 0.324 0.000 1.035 186 K CA 0.437 56.988 56.287 0.441 0.000 0.973 186 K CB 0.150 32.855 32.500 0.341 0.000 0.957 186 K HN 0.437 nan 8.250 nan 0.000 0.474 187 F N 1.754 121.929 119.950 0.375 0.000 2.646 187 F HA 0.278 4.810 4.527 0.009 0.000 0.364 187 F C 0.329 176.135 175.800 0.010 0.000 1.137 187 F CA -0.746 57.355 58.000 0.168 0.000 1.085 187 F CB 1.176 40.280 39.000 0.174 0.000 1.331 187 F HN 0.284 nan 8.300 nan 0.000 0.472 188 R N 3.521 123.935 120.500 -0.143 0.000 2.272 188 R HA 0.283 4.629 4.340 0.009 0.000 0.334 188 R C -1.032 175.153 176.300 -0.192 0.000 1.117 188 R CA -0.396 55.397 56.100 -0.513 0.000 0.966 188 R CB -0.043 30.042 30.300 -0.359 0.000 1.049 188 R HN 0.264 nan 8.270 nan 0.000 0.477 189 F N 5.380 125.133 119.950 -0.328 0.000 2.490 189 F HA 0.059 4.591 4.527 0.009 0.000 0.357 189 F C 1.118 176.843 175.800 -0.125 0.000 1.166 189 F CA 0.028 57.928 58.000 -0.167 0.000 1.116 189 F CB 0.172 39.094 39.000 -0.130 0.000 1.171 189 F HN 0.369 nan 8.300 nan 0.000 0.576 190 K N 2.890 123.299 120.400 0.015 0.000 2.336 190 K HA 0.458 4.783 4.320 0.009 0.000 0.262 190 K C 0.458 177.087 176.600 0.047 0.000 0.992 190 K CA -0.386 55.917 56.287 0.025 0.000 0.927 190 K CB 0.639 33.160 32.500 0.035 0.000 0.956 190 K HN 0.569 nan 8.250 nan 0.000 0.495 191 A N 2.842 125.686 122.820 0.040 0.000 2.307 191 A HA 0.212 4.537 4.320 0.009 0.000 0.271 191 A C 0.081 177.687 177.584 0.037 0.000 1.188 191 A CA -0.196 51.865 52.037 0.040 0.000 0.810 191 A CB -0.078 18.943 19.000 0.035 0.000 1.123 191 A HN 0.697 nan 8.150 nan 0.000 0.509 192 L N 1.266 122.510 121.223 0.034 0.000 2.297 192 L HA 0.220 4.565 4.340 0.009 0.000 0.277 192 L C -0.046 176.837 176.870 0.022 0.000 1.040 192 L CA -0.604 54.252 54.840 0.027 0.000 0.867 192 L CB 0.501 42.579 42.059 0.032 0.000 1.244 192 L HN 0.714 nan 8.230 nan 0.000 0.433 193 D N 2.365 122.775 120.400 0.017 0.000 2.525 193 D HA -0.029 4.616 4.640 0.009 0.000 0.235 193 D C 1.116 177.423 176.300 0.013 0.000 1.137 193 D CA 0.371 54.380 54.000 0.015 0.000 0.868 193 D CB 1.747 42.554 40.800 0.013 0.000 1.180 193 D HN 0.664 nan 8.370 nan 0.000 0.465 194 A N 3.237 126.065 122.820 0.013 0.000 2.084 194 A HA -0.227 4.098 4.320 0.009 0.000 0.221 194 A C 2.189 179.779 177.584 0.009 0.000 1.161 194 A CA 2.246 54.290 52.037 0.012 0.000 0.653 194 A CB -0.419 18.587 19.000 0.010 0.000 0.802 194 A HN 0.653 nan 8.150 nan 0.000 0.457 195 S N -0.218 115.485 115.700 0.006 0.000 2.406 195 S HA -0.100 4.375 4.470 0.009 0.000 0.224 195 S C 1.505 176.104 174.600 -0.001 0.000 1.030 195 S CA 1.001 59.202 58.200 0.003 0.000 0.958 195 S CB -0.790 62.410 63.200 0.000 0.000 0.811 195 S HN 0.755 nan 8.310 nan 0.000 0.489 196 N N 1.817 120.515 118.700 -0.004 0.000 2.409 196 N HA 0.186 4.931 4.740 0.009 0.000 0.179 196 N C 1.859 177.369 175.510 0.000 0.000 1.032 196 N CA 0.720 53.764 53.050 -0.011 0.000 0.898 196 N CB -0.201 38.274 38.487 -0.019 0.000 0.971 196 N HN 0.585 nan 8.380 nan 0.000 0.441 197 A N 1.514 124.340 122.820 0.010 0.000 1.878 197 A HA 0.050 4.376 4.320 0.009 0.000 0.213 197 A C 2.097 179.696 177.584 0.024 0.000 1.192 197 A CA 0.425 52.474 52.037 0.020 0.000 0.619 197 A CB -0.450 18.563 19.000 0.023 0.000 0.837 197 A HN 0.085 nan 8.150 nan 0.000 0.446 198 I N 0.383 120.965 120.570 0.020 0.000 2.185 198 I HA -0.333 3.842 4.170 0.009 0.000 0.246 198 I C 1.993 178.129 176.117 0.032 0.000 1.088 198 I CA 1.723 63.037 61.300 0.023 0.000 1.347 198 I CB -0.601 37.409 38.000 0.017 0.000 1.041 198 I HN 0.359 nan 8.210 nan 0.000 0.415 199 D N 0.581 120.995 120.400 0.024 0.000 2.103 199 D HA -0.254 4.391 4.640 0.009 0.000 0.190 199 D C 2.199 178.533 176.300 0.056 0.000 0.997 199 D CA 1.578 55.594 54.000 0.028 0.000 0.833 199 D CB -0.303 40.496 40.800 -0.002 0.000 0.961 199 D HN 0.152 nan 8.370 nan 0.000 0.447 200 R N 0.569 121.096 120.500 0.045 0.000 2.237 200 R HA -0.057 4.288 4.340 0.009 0.000 0.219 200 R C 1.982 178.352 176.300 0.117 0.000 1.080 200 R CA 0.486 56.634 56.100 0.080 0.000 0.995 200 R CB -0.534 29.799 30.300 0.054 0.000 0.875 200 R HN 0.156 nan 8.270 nan 0.000 0.462 201 L N -0.107 121.161 121.223 0.076 0.000 2.102 201 L HA 0.145 4.490 4.340 0.009 0.000 0.202 201 L C 1.908 178.804 176.870 0.042 0.000 1.076 201 L CA 1.448 56.317 54.840 0.048 0.000 0.761 201 L CB -0.300 41.779 42.059 0.032 0.000 0.921 201 L HN 0.030 nan 8.230 nan 0.000 0.444 202 R N -1.348 119.188 120.500 0.060 0.000 2.105 202 R HA -0.205 4.140 4.340 0.009 0.000 0.239 202 R C 2.158 178.498 176.300 0.067 0.000 1.135 202 R CA 1.784 57.913 56.100 0.048 0.000 0.967 202 R CB -0.632 29.702 30.300 0.057 0.000 0.861 202 R HN 0.323 nan 8.270 nan 0.000 0.442 203 F N 0.949 120.886 119.950 -0.022 0.000 2.451 203 F HA -0.102 4.430 4.527 0.008 0.000 0.299 203 F C 1.667 177.455 175.800 -0.021 0.000 1.101 203 F CA 0.849 58.845 58.000 -0.008 0.000 1.436 203 F CB 0.235 39.246 39.000 0.020 0.000 1.074 203 F HN -0.081 nan 8.300 nan 0.000 0.553 204 I N -0.699 119.840 120.570 -0.052 0.000 2.731 204 I HA -0.104 4.072 4.170 0.009 0.000 0.260 204 I C 2.565 178.471 176.117 -0.353 0.000 1.138 204 I CA 1.317 62.455 61.300 -0.271 0.000 1.461 204 I CB -1.633 36.188 38.000 -0.300 0.000 1.128 204 I HN 0.172 nan 8.210 nan 0.000 0.438 205 S N 0.730 116.302 115.700 -0.213 0.000 2.402 205 S HA -0.115 4.360 4.470 0.009 0.000 0.229 205 S C 1.686 176.172 174.600 -0.190 0.000 1.021 205 S CA 0.812 58.902 58.200 -0.185 0.000 0.974 205 S CB -0.427 62.721 63.200 -0.087 0.000 0.800 205 S HN 0.482 nan 8.310 nan 0.000 0.484 206 E N 1.247 121.330 120.200 -0.194 0.000 2.016 206 E HA -0.070 4.286 4.350 0.009 0.000 0.190 206 E C 1.892 178.349 176.600 -0.239 0.000 0.985 206 E CA 1.030 57.316 56.400 -0.189 0.000 0.802 206 E CB -0.183 29.404 29.700 -0.187 0.000 0.762 206 E HN 0.463 nan 8.360 nan 0.000 0.448 207 Q N 0.451 120.048 119.800 -0.339 0.000 2.557 207 Q HA -0.107 4.238 4.340 0.009 0.000 0.217 207 Q C 0.642 176.481 176.000 -0.269 0.000 0.978 207 Q CA 0.854 56.474 55.803 -0.304 0.000 0.950 207 Q CB 0.261 28.795 28.738 -0.340 0.000 0.991 207 Q HN 0.164 nan 8.270 nan 0.000 0.533 208 E N 0.242 120.260 120.200 -0.303 0.000 2.789 208 E HA 0.074 4.429 4.350 0.009 0.000 0.217 208 E C -0.681 175.813 176.600 -0.177 0.000 0.970 208 E CA -0.171 56.033 56.400 -0.327 0.000 1.201 208 E CB 0.212 29.494 29.700 -0.698 0.000 1.069 208 E HN 0.079 nan 8.360 nan 0.000 0.499 209 N N 0.496 119.116 118.700 -0.134 0.000 2.689 209 N HA -0.162 4.583 4.740 0.009 0.000 0.263 209 N C -0.927 174.557 175.510 -0.044 0.000 0.987 209 N CA 1.010 54.016 53.050 -0.074 0.000 0.782 209 N CB -1.085 37.375 38.487 -0.046 0.000 0.903 209 N HN 0.018 nan 8.380 nan 0.000 0.547 210 V N 1.342 121.223 119.914 -0.055 0.000 2.364 210 V HA 0.099 4.225 4.120 0.009 0.000 0.272 210 V C 0.944 177.037 176.094 -0.002 0.000 1.036 210 V CA -0.714 61.581 62.300 -0.008 0.000 0.880 210 V CB 1.643 33.465 31.823 -0.001 0.000 0.991 210 V HN 0.040 nan 8.190 nan 0.000 0.460 211 K N 3.871 124.279 120.400 0.013 0.000 2.034 211 K HA 0.138 4.463 4.320 0.009 0.000 0.225 211 K C -0.154 176.455 176.600 0.015 0.000 1.190 211 K CA 0.073 56.367 56.287 0.011 0.000 1.152 211 K CB -0.433 32.076 32.500 0.015 0.000 1.300 211 K HN 0.685 nan 8.250 nan 0.000 0.268 212 C N 1.020 120.325 119.300 0.009 0.000 2.463 212 C HA 0.213 4.678 4.460 0.009 0.000 0.380 212 C C 1.324 176.318 174.990 0.007 0.000 1.264 212 C CA -0.954 58.071 59.018 0.011 0.000 2.161 212 C CB 0.439 28.183 27.740 0.008 0.000 2.515 212 C HN 0.636 nan 8.230 nan 0.000 0.565 213 D N 0.416 120.821 120.400 0.009 0.000 2.469 213 D HA 0.129 4.774 4.640 0.009 0.000 0.278 213 D C 0.932 177.234 176.300 0.003 0.000 1.231 213 D CA -0.163 53.840 54.000 0.006 0.000 1.075 213 D CB 0.629 41.433 40.800 0.006 0.000 1.121 213 D HN 0.562 nan 8.370 nan 0.000 0.571 214 D N -0.754 119.647 120.400 0.001 0.000 2.146 214 D HA 0.018 4.664 4.640 0.009 0.000 0.209 214 D C 1.075 177.375 176.300 -0.001 0.000 0.973 214 D CA 0.739 54.739 54.000 -0.000 0.000 0.860 214 D CB -0.441 40.358 40.800 -0.002 0.000 1.015 214 D HN 0.442 nan 8.370 nan 0.000 0.465 215 G N 0.666 109.463 108.800 -0.004 0.000 3.392 215 G HA2 0.256 4.221 3.960 0.009 0.000 0.247 215 G HA3 0.256 4.221 3.960 0.009 0.000 0.247 215 G C 0.849 175.746 174.900 -0.004 0.000 1.161 215 G CA -0.051 45.044 45.100 -0.007 0.000 1.739 215 G HN 0.099 nan 8.290 nan 0.000 0.619 216 V N -0.433 119.481 119.914 0.002 0.000 3.279 216 V HA 0.100 4.226 4.120 0.009 0.000 0.213 216 V C 2.524 178.624 176.094 0.009 0.000 1.335 216 V CA 0.125 62.429 62.300 0.006 0.000 1.317 216 V CB -0.729 31.101 31.823 0.011 0.000 1.209 216 V HN 0.348 nan 8.190 nan 0.000 0.525 217 L N 0.686 121.914 121.223 0.009 0.000 2.034 217 L HA -0.285 4.060 4.340 0.009 0.000 0.217 217 L C 2.514 179.391 176.870 0.011 0.000 1.077 217 L CA 2.364 57.211 54.840 0.011 0.000 0.769 217 L CB -0.519 41.545 42.059 0.009 0.000 0.890 217 L HN 0.501 nan 8.230 nan 0.000 0.435 218 E N -0.832 119.373 120.200 0.008 0.000 2.086 218 E HA -0.168 4.187 4.350 0.009 0.000 0.190 218 E C 2.145 178.748 176.600 0.005 0.000 0.975 218 E CA 0.268 56.672 56.400 0.007 0.000 0.813 218 E CB -0.093 29.610 29.700 0.003 0.000 0.768 218 E HN 0.186 nan 8.360 nan 0.000 0.457 219 R N 1.746 122.247 120.500 0.002 0.000 2.185 219 R HA -0.150 4.195 4.340 0.009 0.000 0.247 219 R C 1.830 178.132 176.300 0.003 0.000 1.159 219 R CA 1.165 57.265 56.100 -0.001 0.000 0.988 219 R CB -0.558 29.738 30.300 -0.006 0.000 0.871 219 R HN 0.230 nan 8.270 nan 0.000 0.458 220 I N -0.329 120.247 120.570 0.009 0.000 2.252 220 I HA -0.269 3.906 4.170 0.009 0.000 0.245 220 I C 1.943 178.069 176.117 0.016 0.000 1.102 220 I CA 1.120 62.429 61.300 0.014 0.000 1.385 220 I CB -0.270 37.743 38.000 0.021 0.000 1.064 220 I HN 0.139 nan 8.210 nan 0.000 0.414 221 L N 0.205 121.438 121.223 0.016 0.000 2.027 221 L HA -0.203 4.143 4.340 0.009 0.000 0.206 221 L C 2.245 179.124 176.870 0.015 0.000 1.074 221 L CA 1.245 56.096 54.840 0.018 0.000 0.745 221 L CB -0.862 41.207 42.059 0.017 0.000 0.898 221 L HN 0.277 nan 8.230 nan 0.000 0.433 222 D N 0.687 121.094 120.400 0.011 0.000 2.104 222 D HA -0.182 4.464 4.640 0.009 0.000 0.194 222 D C 2.290 178.596 176.300 0.010 0.000 0.994 222 D CA 1.479 55.484 54.000 0.008 0.000 0.830 222 D CB -0.115 40.686 40.800 0.002 0.000 0.959 222 D HN 0.356 nan 8.370 nan 0.000 0.452 223 I N 0.187 120.762 120.570 0.008 0.000 2.286 223 I HA -0.170 4.005 4.170 0.009 0.000 0.248 223 I C 1.512 177.638 176.117 0.015 0.000 1.115 223 I CA 0.768 62.072 61.300 0.007 0.000 1.392 223 I CB 0.017 38.018 38.000 0.001 0.000 1.065 223 I HN -0.143 nan 8.210 nan 0.000 0.418 224 S N 1.058 116.769 115.700 0.018 0.000 2.312 224 S HA 0.518 4.993 4.470 0.009 0.000 0.211 224 S C 0.193 174.808 174.600 0.025 0.000 1.315 224 S CA -0.762 57.452 58.200 0.022 0.000 1.267 224 S CB -0.211 63.003 63.200 0.023 0.000 1.072 224 S HN 0.233 nan 8.310 nan 0.000 0.490 225 A N 1.139 123.974 122.820 0.026 0.000 2.513 225 A HA 0.514 4.839 4.320 0.009 0.000 0.274 225 A C 1.591 179.194 177.584 0.031 0.000 1.115 225 A CA 0.631 52.684 52.037 0.027 0.000 0.792 225 A CB -1.123 17.894 19.000 0.029 0.000 1.053 225 A HN 1.597 nan 8.150 nan 0.000 0.515 226 G N 1.890 110.708 108.800 0.030 0.000 2.956 226 G HA2 -0.246 3.720 3.960 0.009 0.000 0.210 226 G HA3 -0.246 3.720 3.960 0.009 0.000 0.210 226 G C 0.408 175.328 174.900 0.034 0.000 1.316 226 G CA 0.263 45.383 45.100 0.032 0.000 0.819 226 G HN 0.850 nan 8.290 nan 0.000 0.544 227 D N 2.035 122.454 120.400 0.032 0.000 2.385 227 D HA 0.240 4.886 4.640 0.009 0.000 0.260 227 D C 1.806 178.128 176.300 0.036 0.000 1.326 227 D CA 0.185 54.204 54.000 0.032 0.000 1.023 227 D CB 0.432 41.249 40.800 0.029 0.000 1.083 227 D HN 0.327 nan 8.370 nan 0.000 0.517 228 L N 4.328 125.576 121.223 0.042 0.000 2.083 228 L HA -0.165 4.180 4.340 0.009 0.000 0.209 228 L C 2.576 179.475 176.870 0.049 0.000 1.083 228 L CA 1.000 55.868 54.840 0.047 0.000 0.752 228 L CB -0.066 42.026 42.059 0.055 0.000 0.899 228 L HN 0.364 nan 8.230 nan 0.000 0.433 229 R N -0.032 120.497 120.500 0.048 0.000 2.094 229 R HA -0.280 4.065 4.340 0.009 0.000 0.239 229 R C 2.476 178.798 176.300 0.036 0.000 1.137 229 R CA 2.242 58.370 56.100 0.047 0.000 0.943 229 R CB -0.342 29.982 30.300 0.041 0.000 0.850 229 R HN 0.314 nan 8.270 nan 0.000 0.433 230 R N -0.522 119.996 120.500 0.030 0.000 2.115 230 R HA -0.068 4.277 4.340 0.009 0.000 0.230 230 R C 2.201 178.516 176.300 0.025 0.000 1.111 230 R CA 1.488 57.602 56.100 0.023 0.000 0.976 230 R CB -0.470 29.844 30.300 0.022 0.000 0.870 230 R HN 0.437 nan 8.270 nan 0.000 0.445 231 G N 0.565 109.384 108.800 0.031 0.000 2.432 231 G HA2 -0.196 3.769 3.960 0.009 0.000 0.219 231 G HA3 -0.196 3.769 3.960 0.009 0.000 0.219 231 G C 1.382 176.306 174.900 0.041 0.000 1.135 231 G CA 0.548 45.668 45.100 0.033 0.000 0.767 231 G HN 0.277 nan 8.290 nan 0.000 0.550 232 I N 0.483 121.082 120.570 0.048 0.000 2.852 232 I HA -0.052 4.123 4.170 0.009 0.000 0.264 232 I C 2.558 178.708 176.117 0.056 0.000 1.179 232 I CA 0.766 62.107 61.300 0.069 0.000 1.480 232 I CB 0.003 38.049 38.000 0.076 0.000 1.111 232 I HN 0.053 nan 8.210 nan 0.000 0.441 233 T N 1.475 116.041 114.554 0.019 0.000 2.962 233 T HA -0.019 4.336 4.350 0.009 0.000 0.270 233 T C 1.866 176.547 174.700 -0.031 0.000 1.088 233 T CA 0.971 63.057 62.100 -0.024 0.000 1.127 233 T CB -0.019 68.838 68.868 -0.019 0.000 0.883 233 T HN 0.248 nan 8.240 nan 0.000 0.493 234 L N -0.000 121.224 121.223 0.002 0.000 2.168 234 L HA 0.176 4.522 4.340 0.009 0.000 0.203 234 L C 2.244 179.128 176.870 0.024 0.000 1.078 234 L CA 0.442 55.285 54.840 0.005 0.000 0.780 234 L CB -0.492 41.576 42.059 0.015 0.000 0.939 234 L HN 0.202 nan 8.230 nan 0.000 0.451 235 L N -0.083 121.179 121.223 0.066 0.000 2.447 235 L HA -0.201 4.144 4.340 0.009 0.000 0.225 235 L C 2.205 179.219 176.870 0.240 0.000 1.148 235 L CA 1.625 56.551 54.840 0.144 0.000 0.808 235 L CB -0.395 41.761 42.059 0.162 0.000 0.928 235 L HN 0.316 nan 8.230 nan 0.000 0.448 236 Q N -1.845 117.962 119.800 0.010 0.000 2.499 236 Q HA -0.030 4.316 4.340 0.009 0.000 0.213 236 Q C 2.032 177.850 176.000 -0.304 0.000 0.929 236 Q CA 0.725 56.274 55.803 -0.424 0.000 0.904 236 Q CB 0.165 28.414 28.738 -0.815 0.000 1.052 236 Q HN 0.573 nan 8.270 nan 0.000 0.589 237 S N -0.461 115.125 115.700 -0.190 0.000 2.603 237 S HA 0.121 4.597 4.470 0.009 0.000 0.229 237 S C 1.374 175.933 174.600 -0.068 0.000 0.972 237 S CA 0.569 58.689 58.200 -0.132 0.000 0.935 237 S CB 0.463 63.604 63.200 -0.099 0.000 0.769 237 S HN 0.411 nan 8.310 nan 0.000 0.536 238 A N 2.067 124.867 122.820 -0.034 0.000 1.970 238 A HA 0.258 4.583 4.320 0.009 0.000 0.204 238 A C 2.270 179.875 177.584 0.034 0.000 1.325 238 A CA 0.766 52.807 52.037 0.006 0.000 0.767 238 A CB -0.966 18.047 19.000 0.021 0.000 0.949 238 A HN 0.683 nan 8.150 nan 0.000 0.481 239 S N 1.512 117.252 115.700 0.067 0.000 2.419 239 S HA -0.223 4.252 4.470 0.009 0.000 0.233 239 S C 1.779 176.437 174.600 0.097 0.000 1.016 239 S CA 1.614 59.881 58.200 0.112 0.000 0.974 239 S CB -0.557 62.773 63.200 0.216 0.000 0.786 239 S HN 0.693 nan 8.310 nan 0.000 0.492 240 K N 0.549 120.977 120.400 0.047 0.000 2.486 240 K HA 0.209 4.534 4.320 0.009 0.000 0.194 240 K C 1.862 178.489 176.600 0.046 0.000 1.033 240 K CA 0.932 57.239 56.287 0.034 0.000 1.004 240 K CB -0.451 32.021 32.500 -0.045 0.000 0.798 240 K HN 0.393 nan 8.250 nan 0.000 0.495 241 G N 0.614 109.440 108.800 0.043 0.000 2.709 241 G HA2 0.075 4.040 3.960 0.009 0.000 0.208 241 G HA3 0.075 4.040 3.960 0.009 0.000 0.208 241 G C 1.510 176.478 174.900 0.113 0.000 1.129 241 G CA 0.251 45.385 45.100 0.056 0.000 0.793 241 G HN 0.342 nan 8.290 nan 0.000 0.524 242 A N 1.225 124.100 122.820 0.091 0.000 2.066 242 A HA 0.015 4.341 4.320 0.009 0.000 0.218 242 A C 2.279 179.918 177.584 0.092 0.000 1.157 242 A CA 1.720 53.809 52.037 0.087 0.000 0.670 242 A CB -0.299 18.741 19.000 0.068 0.000 0.804 242 A HN 0.541 nan 8.150 nan 0.000 0.453 243 Q N -2.258 117.605 119.800 0.106 0.000 2.187 243 Q HA -0.168 4.177 4.340 0.009 0.000 0.199 243 Q C 1.940 178.003 176.000 0.105 0.000 0.957 243 Q CA 1.374 57.232 55.803 0.092 0.000 0.857 243 Q CB -0.707 28.088 28.738 0.095 0.000 0.929 243 Q HN 0.565 nan 8.270 nan 0.000 0.453 244 Y N 2.165 122.475 120.300 0.017 0.000 2.114 244 Y HA -0.220 4.335 4.550 0.008 0.000 0.282 244 Y C 1.869 177.776 175.900 0.012 0.000 1.165 244 Y CA 1.717 59.825 58.100 0.012 0.000 1.148 244 Y CB -0.202 38.263 38.460 0.009 0.000 0.972 244 Y HN 0.079 nan 8.280 nan 0.000 0.504 245 L N -0.791 120.466 121.223 0.057 0.000 2.131 245 L HA -0.104 4.241 4.340 0.009 0.000 0.210 245 L C 2.261 179.092 176.870 -0.064 0.000 1.092 245 L CA 1.084 55.910 54.840 -0.023 0.000 0.759 245 L CB -1.231 40.856 42.059 0.046 0.000 0.903 245 L HN 0.512 nan 8.230 nan 0.000 0.435 246 G N -0.255 108.526 108.800 -0.032 0.000 2.200 246 G HA2 -0.394 3.571 3.960 0.009 0.000 0.268 246 G HA3 -0.394 3.571 3.960 0.009 0.000 0.268 246 G C 0.852 175.740 174.900 -0.020 0.000 0.986 246 G CA 0.863 45.944 45.100 -0.031 0.000 0.677 246 G HN 0.465 nan 8.290 nan 0.000 0.532 247 D N 0.709 121.101 120.400 -0.012 0.000 2.350 247 D HA 0.069 4.715 4.640 0.009 0.000 0.216 247 D C 2.235 178.535 176.300 0.001 0.000 0.968 247 D CA 1.569 55.566 54.000 -0.006 0.000 0.894 247 D CB -0.757 40.043 40.800 0.001 0.000 0.909 247 D HN 1.287 nan 8.370 nan 0.000 0.520 248 G N 1.562 110.365 108.800 0.006 0.000 2.220 248 G HA2 -0.355 3.611 3.960 0.009 0.000 0.269 248 G HA3 -0.355 3.611 3.960 0.009 0.000 0.269 248 G C 0.529 175.435 174.900 0.011 0.000 0.977 248 G CA 0.760 45.865 45.100 0.009 0.000 0.634 248 G HN 0.516 nan 8.290 nan 0.000 0.539 249 K N 1.069 121.476 120.400 0.012 0.000 2.382 249 K HA 0.190 4.516 4.320 0.009 0.000 0.275 249 K C 1.028 177.639 176.600 0.018 0.000 1.009 249 K CA -0.504 55.791 56.287 0.013 0.000 0.970 249 K CB 0.159 32.667 32.500 0.014 0.000 0.934 249 K HN 0.276 nan 8.250 nan 0.000 0.479 250 N N 2.268 120.977 118.700 0.015 0.000 2.178 250 N HA -0.101 4.645 4.740 0.009 0.000 0.222 250 N C 0.173 175.696 175.510 0.023 0.000 1.350 250 N CA 0.457 53.517 53.050 0.017 0.000 0.874 250 N CB 0.239 38.733 38.487 0.012 0.000 1.086 250 N HN 0.599 nan 8.380 nan 0.000 0.452 251 I N 1.007 121.592 120.570 0.023 0.000 2.859 251 I HA 0.024 4.200 4.170 0.009 0.000 0.296 251 I C 0.649 176.779 176.117 0.021 0.000 1.300 251 I CA -0.316 61.000 61.300 0.028 0.000 1.020 251 I CB -0.378 37.644 38.000 0.036 0.000 1.823 251 I HN 0.568 nan 8.210 nan 0.000 0.599 252 T N 0.784 115.347 114.554 0.016 0.000 2.558 252 T HA -0.095 4.260 4.350 0.009 0.000 0.363 252 T C 1.572 176.275 174.700 0.006 0.000 1.069 252 T CA 0.420 62.525 62.100 0.009 0.000 1.057 252 T CB 0.196 69.067 68.868 0.007 0.000 0.997 252 T HN 0.629 nan 8.240 nan 0.000 0.548 253 S N 0.405 116.103 115.700 -0.002 0.000 2.349 253 S HA -0.165 4.310 4.470 0.009 0.000 0.216 253 S C 2.128 176.723 174.600 -0.009 0.000 1.033 253 S CA 1.547 59.742 58.200 -0.009 0.000 1.021 253 S CB -1.888 61.300 63.200 -0.020 0.000 0.968 253 S HN 0.857 nan 8.310 nan 0.000 0.426 254 T N 1.948 116.495 114.554 -0.011 0.000 2.802 254 T HA -0.202 4.154 4.350 0.009 0.000 0.269 254 T C 1.896 176.598 174.700 0.004 0.000 1.062 254 T CA 1.852 63.947 62.100 -0.008 0.000 1.133 254 T CB -0.588 68.280 68.868 0.000 0.000 0.852 254 T HN 0.531 nan 8.240 nan 0.000 0.485 255 Q N 0.890 120.696 119.800 0.011 0.000 2.050 255 Q HA -0.079 4.266 4.340 0.009 0.000 0.202 255 Q C 2.104 178.114 176.000 0.018 0.000 0.980 255 Q CA 1.540 57.356 55.803 0.021 0.000 0.840 255 Q CB -0.652 28.101 28.738 0.024 0.000 0.898 255 Q HN 0.425 nan 8.270 nan 0.000 0.424 256 V N 1.769 121.690 119.914 0.010 0.000 2.232 256 V HA -0.315 3.810 4.120 0.009 0.000 0.237 256 V C 2.202 178.296 176.094 -0.001 0.000 1.035 256 V CA 2.255 64.560 62.300 0.008 0.000 0.988 256 V CB -1.406 30.421 31.823 0.006 0.000 0.636 256 V HN 0.710 nan 8.190 nan 0.000 0.456 257 E N 0.986 121.177 120.200 -0.015 0.000 2.301 257 E HA -0.414 3.942 4.350 0.009 0.000 0.224 257 E C 1.768 178.340 176.600 -0.047 0.000 1.092 257 E CA 2.503 58.880 56.400 -0.038 0.000 0.913 257 E CB -0.814 28.849 29.700 -0.061 0.000 0.776 257 E HN 0.777 nan 8.360 nan 0.000 0.465 258 E N 0.435 120.619 120.200 -0.028 0.000 2.267 258 E HA -0.143 4.212 4.350 0.009 0.000 0.197 258 E C 2.134 178.770 176.600 0.059 0.000 0.998 258 E CA 1.277 57.684 56.400 0.012 0.000 0.830 258 E CB -0.120 29.616 29.700 0.060 0.000 0.751 258 E HN 0.479 nan 8.360 nan 0.000 0.491 259 L N -0.422 120.820 121.223 0.033 0.000 2.357 259 L HA 0.130 4.476 4.340 0.009 0.000 0.211 259 L C 2.417 179.303 176.870 0.027 0.000 1.075 259 L CA 0.384 55.244 54.840 0.034 0.000 0.830 259 L CB -0.116 41.953 42.059 0.017 0.000 0.996 259 L HN 0.053 nan 8.230 nan 0.000 0.467 260 A N -0.009 122.818 122.820 0.011 0.000 2.015 260 A HA 0.107 4.433 4.320 0.009 0.000 0.219 260 A C 1.903 179.497 177.584 0.016 0.000 1.163 260 A CA 1.492 53.535 52.037 0.008 0.000 0.646 260 A CB -0.482 18.517 19.000 -0.002 0.000 0.806 260 A HN 0.543 nan 8.150 nan 0.000 0.448 261 G N -2.614 106.196 108.800 0.018 0.000 2.211 261 G HA2 -0.166 3.800 3.960 0.009 0.000 0.201 261 G HA3 -0.166 3.800 3.960 0.009 0.000 0.201 261 G C 0.267 175.149 174.900 -0.031 0.000 0.997 261 G CA -0.033 45.093 45.100 0.044 0.000 0.652 261 G HN 0.760 nan 8.290 nan 0.000 0.500 262 V N 0.907 120.769 119.914 -0.088 0.000 3.032 262 V HA 0.387 4.513 4.120 0.009 0.000 0.307 262 V C 1.343 177.218 176.094 -0.364 0.000 1.097 262 V CA 0.349 62.561 62.300 -0.147 0.000 1.191 262 V CB 1.657 33.413 31.823 -0.112 0.000 0.964 262 V HN 0.475 nan 8.190 nan 0.000 0.494 263 V N 5.672 125.361 119.914 -0.374 0.000 2.644 263 V HA 0.419 4.545 4.120 0.009 0.000 0.295 263 V C -2.035 173.773 176.094 -0.477 0.000 1.053 263 V CA -2.100 59.792 62.300 -0.681 0.000 0.987 263 V CB 1.818 33.436 31.823 -0.342 0.000 1.006 263 V HN 0.863 nan 8.190 nan 0.000 0.472 264 P HA 0.031 nan 4.420 nan 0.000 0.267 264 P C 0.110 177.360 177.300 -0.084 0.000 1.201 264 P CA 0.494 63.475 63.100 -0.199 0.000 0.775 264 P CB 0.368 32.026 31.700 -0.071 0.000 0.854 265 H N 1.395 120.404 119.070 -0.103 0.000 2.395 265 H HA -0.110 4.448 4.556 0.002 0.000 0.299 265 H C 1.182 176.460 175.328 -0.083 0.000 1.070 265 H CA 1.884 57.876 56.048 -0.093 0.000 1.356 265 H CB 0.046 29.763 29.762 -0.074 0.000 1.401 265 H HN 0.362 nan 8.280 nan 0.000 0.524 266 D N 0.341 120.723 120.400 -0.030 0.000 2.103 266 D HA -0.146 4.499 4.640 0.009 0.000 0.199 266 D C 2.229 178.493 176.300 -0.061 0.000 0.978 266 D CA 1.115 55.080 54.000 -0.058 0.000 0.829 266 D CB -0.268 40.550 40.800 0.030 0.000 0.981 266 D HN 0.457 nan 8.370 nan 0.000 0.464 267 I N 0.974 121.554 120.570 0.016 0.000 2.657 267 I HA -0.239 3.936 4.170 0.009 0.000 0.261 267 I C 1.973 178.096 176.117 0.010 0.000 1.212 267 I CA 0.538 61.898 61.300 0.099 0.000 1.453 267 I CB 0.187 38.333 38.000 0.244 0.000 1.092 267 I HN -0.070 nan 8.210 nan 0.000 0.452 268 L N 0.669 121.816 121.223 -0.127 0.000 2.102 268 L HA 0.006 4.352 4.340 0.009 0.000 0.202 268 L C 2.137 178.857 176.870 -0.250 0.000 1.076 268 L CA 1.557 56.267 54.840 -0.216 0.000 0.761 268 L CB -0.386 41.487 42.059 -0.310 0.000 0.921 268 L HN 0.127 nan 8.230 nan 0.000 0.444 269 I N -0.174 120.202 120.570 -0.322 0.000 2.399 269 I HA -0.314 3.862 4.170 0.009 0.000 0.254 269 I C 2.232 178.257 176.117 -0.153 0.000 1.146 269 I CA 1.310 62.432 61.300 -0.298 0.000 1.412 269 I CB -0.365 37.477 38.000 -0.263 0.000 1.076 269 I HN 0.426 nan 8.210 nan 0.000 0.432 270 E N 0.786 120.934 120.200 -0.088 0.000 2.051 270 E HA -0.207 4.148 4.350 0.009 0.000 0.192 270 E C 2.262 178.863 176.600 0.001 0.000 0.991 270 E CA 1.177 57.534 56.400 -0.073 0.000 0.799 270 E CB 0.027 29.698 29.700 -0.048 0.000 0.748 270 E HN 0.359 nan 8.360 nan 0.000 0.449 271 I N 1.035 121.670 120.570 0.107 0.000 2.039 271 I HA -0.280 3.896 4.170 0.009 0.000 0.233 271 I C 2.552 178.723 176.117 0.089 0.000 1.040 271 I CA 1.138 62.527 61.300 0.149 0.000 1.308 271 I CB -1.465 36.530 38.000 -0.008 0.000 1.035 271 I HN 0.023 nan 8.210 nan 0.000 0.392 272 V N 0.941 120.862 119.914 0.011 0.000 2.252 272 V HA -0.368 3.758 4.120 0.009 0.000 0.255 272 V C 2.627 178.796 176.094 0.125 0.000 1.071 272 V CA 2.567 64.907 62.300 0.067 0.000 1.050 272 V CB -0.913 30.801 31.823 -0.181 0.000 0.654 272 V HN 0.516 nan 8.190 nan 0.000 0.448 273 E N -0.185 120.038 120.200 0.040 0.000 2.106 273 E HA -0.264 4.092 4.350 0.009 0.000 0.192 273 E C 2.138 178.766 176.600 0.047 0.000 0.984 273 E CA 1.224 57.650 56.400 0.042 0.000 0.806 273 E CB -0.064 29.628 29.700 -0.013 0.000 0.750 273 E HN 0.465 nan 8.360 nan 0.000 0.458 274 K N -0.329 120.089 120.400 0.031 0.000 2.442 274 K HA -0.065 4.260 4.320 0.009 0.000 0.198 274 K C 1.426 178.081 176.600 0.092 0.000 1.044 274 K CA 0.680 56.986 56.287 0.033 0.000 0.948 274 K CB 0.265 32.788 32.500 0.038 0.000 0.762 274 K HN 0.041 nan 8.250 nan 0.000 0.472 275 V N -0.674 119.320 119.914 0.133 0.000 3.048 275 V HA 0.016 4.141 4.120 0.009 0.000 0.241 275 V C 1.917 178.127 176.094 0.193 0.000 1.129 275 V CA 0.617 63.017 62.300 0.167 0.000 1.128 275 V CB -0.018 31.933 31.823 0.213 0.000 0.849 275 V HN 0.240 nan 8.190 nan 0.000 0.475 276 K N 1.589 122.115 120.400 0.211 0.000 2.286 276 K HA -0.128 4.197 4.320 0.009 0.000 0.203 276 K C 0.370 177.049 176.600 0.131 0.000 1.045 276 K CA 1.477 57.885 56.287 0.202 0.000 0.935 276 K CB 0.091 32.691 32.500 0.167 0.000 0.737 276 K HN 0.649 nan 8.250 nan 0.000 0.460 277 S N -1.957 113.806 115.700 0.105 0.000 2.542 277 S HA 0.610 5.085 4.470 0.009 0.000 0.276 277 S C -0.660 173.981 174.600 0.069 0.000 1.148 277 S CA -0.472 57.775 58.200 0.078 0.000 0.886 277 S CB 1.855 65.087 63.200 0.052 0.000 1.109 277 S HN 0.353 nan 8.310 nan 0.000 0.458 278 G N 2.315 111.157 108.800 0.070 0.000 2.326 278 G HA2 0.342 4.307 3.960 0.009 0.000 0.299 278 G HA3 0.342 4.307 3.960 0.009 0.000 0.299 278 G C -1.111 173.838 174.900 0.082 0.000 1.643 278 G CA -0.315 44.824 45.100 0.064 0.000 0.916 278 G HN 1.062 nan 8.290 nan 0.000 0.700 279 D N 1.292 121.743 120.400 0.085 0.000 2.372 279 D HA 0.295 4.941 4.640 0.009 0.000 0.243 279 D C 1.345 177.735 176.300 0.151 0.000 1.297 279 D CA -0.448 53.626 54.000 0.123 0.000 0.958 279 D CB 0.813 41.684 40.800 0.118 0.000 1.114 279 D HN 0.202 nan 8.370 nan 0.000 0.496 280 F N 0.716 120.695 119.950 0.048 0.000 1.982 280 F HA -0.234 4.299 4.527 0.010 0.000 0.296 280 F C 2.087 177.921 175.800 0.057 0.000 1.199 280 F CA 2.127 60.157 58.000 0.049 0.000 1.174 280 F CB -0.531 38.491 39.000 0.037 0.000 0.963 280 F HN 0.284 nan 8.300 nan 0.000 0.495 281 D N 0.032 120.597 120.400 0.274 0.000 2.345 281 D HA -0.325 4.321 4.640 0.009 0.000 0.190 281 D C 2.030 178.351 176.300 0.034 0.000 1.024 281 D CA 2.088 56.175 54.000 0.143 0.000 0.893 281 D CB -0.583 40.321 40.800 0.174 0.000 0.907 281 D HN 0.405 nan 8.370 nan 0.000 0.452 282 E N 0.597 120.823 120.200 0.044 0.000 2.038 282 E HA -0.166 4.189 4.350 0.009 0.000 0.195 282 E C 2.105 178.732 176.600 0.045 0.000 1.000 282 E CA 0.831 57.256 56.400 0.042 0.000 0.803 282 E CB -0.414 29.311 29.700 0.042 0.000 0.750 282 E HN 0.219 nan 8.360 nan 0.000 0.448 283 I N 1.053 121.619 120.570 -0.007 0.000 2.113 283 I HA -0.263 3.913 4.170 0.009 0.000 0.238 283 I C 2.339 178.432 176.117 -0.040 0.000 1.070 283 I CA 1.887 63.189 61.300 0.003 0.000 1.332 283 I CB -0.808 37.140 38.000 -0.087 0.000 1.044 283 I HN 0.169 nan 8.210 nan 0.000 0.402 284 K N 1.599 121.869 120.400 -0.216 0.000 2.089 284 K HA -0.288 4.037 4.320 0.009 0.000 0.210 284 K C 2.037 178.645 176.600 0.013 0.000 1.048 284 K CA 2.238 58.427 56.287 -0.163 0.000 0.926 284 K CB -0.557 31.776 32.500 -0.278 0.000 0.714 284 K HN 0.318 nan 8.250 nan 0.000 0.448 285 K N -1.010 119.412 120.400 0.038 0.000 1.985 285 K HA -0.236 4.090 4.320 0.009 0.000 0.210 285 K C 2.227 178.920 176.600 0.155 0.000 1.047 285 K CA 1.583 57.925 56.287 0.092 0.000 0.932 285 K CB -0.537 32.014 32.500 0.086 0.000 0.716 285 K HN 0.298 nan 8.250 nan 0.000 0.439 286 Y N 1.867 122.175 120.300 0.013 0.000 2.114 286 Y HA -0.216 4.339 4.550 0.009 0.000 0.284 286 Y C 2.037 177.971 175.900 0.056 0.000 1.143 286 Y CA 1.325 59.442 58.100 0.028 0.000 1.135 286 Y CB -0.770 37.695 38.460 0.008 0.000 0.980 286 Y HN -0.092 nan 8.280 nan 0.000 0.499 287 V N 1.379 121.238 119.914 -0.091 0.000 2.278 287 V HA -0.443 3.682 4.120 0.009 0.000 0.251 287 V C 2.402 178.455 176.094 -0.068 0.000 1.062 287 V CA 2.362 64.574 62.300 -0.146 0.000 1.038 287 V CB -1.154 30.679 31.823 0.017 0.000 0.646 287 V HN 0.615 nan 8.190 nan 0.000 0.447 288 N N -0.583 118.138 118.700 0.034 0.000 2.094 288 N HA -0.239 4.507 4.740 0.009 0.000 0.191 288 N C 1.786 177.257 175.510 -0.065 0.000 1.023 288 N CA 1.949 54.984 53.050 -0.025 0.000 0.857 288 N CB -0.089 38.449 38.487 0.084 0.000 1.013 288 N HN 0.545 nan 8.380 nan 0.000 0.426 289 T N 0.262 114.825 114.554 0.016 0.000 2.652 289 T HA -0.168 4.188 4.350 0.009 0.000 0.267 289 T C 1.441 176.144 174.700 0.005 0.000 1.039 289 T CA 1.258 63.386 62.100 0.048 0.000 1.153 289 T CB -0.566 68.419 68.868 0.195 0.000 0.863 289 T HN 0.267 nan 8.240 nan 0.000 0.428 290 F N 1.743 121.565 119.950 -0.213 0.000 2.065 290 F HA -0.170 4.363 4.527 0.009 0.000 0.298 290 F C 2.193 177.888 175.800 -0.175 0.000 1.112 290 F CA 1.338 59.217 58.000 -0.202 0.000 1.212 290 F CB -0.383 38.432 39.000 -0.307 0.000 0.975 290 F HN 0.026 nan 8.300 nan 0.000 0.476 291 M N 0.331 119.821 119.600 -0.184 0.000 2.065 291 M HA -0.237 4.248 4.480 0.009 0.000 0.259 291 M C 2.236 178.379 176.300 -0.262 0.000 1.069 291 M CA 1.737 56.860 55.300 -0.295 0.000 1.110 291 M CB -1.661 30.645 32.600 -0.490 0.000 1.328 291 M HN 0.171 nan 8.290 nan 0.000 0.405 292 K N 0.246 120.524 120.400 -0.204 0.000 2.108 292 K HA -0.291 4.034 4.320 0.009 0.000 0.219 292 K C 1.656 178.153 176.600 -0.171 0.000 1.054 292 K CA 2.994 59.192 56.287 -0.147 0.000 0.945 292 K CB 0.015 32.459 32.500 -0.094 0.000 0.728 292 K HN 0.544 nan 8.250 nan 0.000 0.462 293 S N -2.574 112.989 115.700 -0.229 0.000 2.786 293 S HA 0.154 4.630 4.470 0.009 0.000 0.269 293 S C 0.783 175.134 174.600 -0.415 0.000 1.040 293 S CA 0.079 58.118 58.200 -0.270 0.000 1.099 293 S CB -0.432 62.634 63.200 -0.222 0.000 0.936 293 S HN 0.447 nan 8.310 nan 0.000 0.450 294 G N 1.979 110.484 108.800 -0.492 0.000 2.669 294 G HA2 0.092 4.058 3.960 0.009 0.000 0.227 294 G HA3 0.092 4.058 3.960 0.009 0.000 0.227 294 G C -0.069 174.333 174.900 -0.830 0.000 1.210 294 G CA 0.084 44.729 45.100 -0.758 0.000 0.855 294 G HN 0.525 nan 8.290 nan 0.000 0.551 295 W N 1.004 121.971 121.300 -0.555 0.000 2.707 295 W HA 0.195 4.861 4.660 0.010 0.000 0.377 295 W C 1.035 177.313 176.519 -0.401 0.000 1.191 295 W CA -0.056 57.092 57.345 -0.329 0.000 1.218 295 W CB -0.895 28.503 29.460 -0.103 0.000 1.291 295 W HN 0.329 nan 8.180 nan 0.000 0.593 296 S N 2.963 118.583 115.700 -0.135 0.000 3.797 296 S HA 0.279 4.755 4.470 0.009 0.000 0.187 296 S C 0.633 175.260 174.600 0.044 0.000 1.165 296 S CA -0.053 58.090 58.200 -0.094 0.000 1.013 296 S CB -0.603 62.543 63.200 -0.089 0.000 1.456 296 S HN 0.499 nan 8.310 nan 0.000 0.442 297 A N 1.095 124.001 122.820 0.143 0.000 2.256 297 A HA 0.731 5.056 4.320 0.009 0.000 0.317 297 A C 1.085 178.780 177.584 0.185 0.000 1.318 297 A CA -0.593 51.544 52.037 0.166 0.000 0.894 297 A CB 0.547 19.657 19.000 0.182 0.000 1.165 297 A HN 0.517 nan 8.150 nan 0.000 0.525 298 A N 2.066 124.956 122.820 0.117 0.000 2.172 298 A HA 0.019 4.345 4.320 0.009 0.000 0.216 298 A C 2.195 179.826 177.584 0.079 0.000 1.154 298 A CA 1.633 53.726 52.037 0.094 0.000 0.701 298 A CB -0.629 18.404 19.000 0.055 0.000 0.789 298 A HN 1.640 nan 8.150 nan 0.000 0.465 299 S N -0.256 115.494 115.700 0.083 0.000 2.465 299 S HA -0.128 4.348 4.470 0.009 0.000 0.241 299 S C 1.585 176.221 174.600 0.060 0.000 1.000 299 S CA 1.224 59.463 58.200 0.066 0.000 0.964 299 S CB -0.921 62.312 63.200 0.055 0.000 0.763 299 S HN 0.274 nan 8.310 nan 0.000 0.512 300 V N 1.522 121.479 119.914 0.071 0.000 2.453 300 V HA -0.189 3.936 4.120 0.009 0.000 0.252 300 V C 2.594 178.701 176.094 0.022 0.000 1.068 300 V CA 1.775 64.085 62.300 0.016 0.000 1.070 300 V CB -0.937 30.857 31.823 -0.049 0.000 0.664 300 V HN 0.519 nan 8.190 nan 0.000 0.461 301 V N 0.502 120.439 119.914 0.039 0.000 2.261 301 V HA -0.289 3.836 4.120 0.009 0.000 0.246 301 V C 2.337 178.488 176.094 0.095 0.000 1.047 301 V CA 2.498 64.826 62.300 0.048 0.000 1.015 301 V CB -0.990 30.845 31.823 0.021 0.000 0.642 301 V HN 0.684 nan 8.190 nan 0.000 0.446 302 N N 0.150 118.907 118.700 0.095 0.000 2.094 302 N HA -0.241 4.505 4.740 0.009 0.000 0.191 302 N C 1.899 177.497 175.510 0.146 0.000 1.023 302 N CA 1.938 55.071 53.050 0.137 0.000 0.857 302 N CB -0.173 38.373 38.487 0.098 0.000 1.013 302 N HN 0.600 nan 8.380 nan 0.000 0.426 303 Q N -0.493 119.364 119.800 0.095 0.000 2.123 303 Q HA 0.031 4.376 4.340 0.009 0.000 0.199 303 Q C 2.099 178.178 176.000 0.131 0.000 0.966 303 Q CA 0.806 56.656 55.803 0.078 0.000 0.845 303 Q CB -0.006 28.744 28.738 0.020 0.000 0.907 303 Q HN 0.429 nan 8.270 nan 0.000 0.439 304 L N -0.070 121.249 121.223 0.160 0.000 2.131 304 L HA -0.218 4.127 4.340 0.009 0.000 0.210 304 L C 2.465 179.598 176.870 0.437 0.000 1.092 304 L CA 1.198 56.212 54.840 0.291 0.000 0.759 304 L CB -0.608 41.612 42.059 0.269 0.000 0.903 304 L HN 0.421 nan 8.230 nan 0.000 0.435 305 H N 0.403 119.585 119.070 0.186 0.000 2.267 305 H HA -0.245 4.318 4.556 0.010 0.000 0.302 305 H C 2.249 177.664 175.328 0.144 0.000 1.056 305 H CA 1.824 57.961 56.048 0.148 0.000 1.269 305 H CB 0.103 29.917 29.762 0.085 0.000 1.385 305 H HN 0.274 nan 8.280 nan 0.000 0.501 306 E N -0.439 119.712 120.200 -0.083 0.000 2.169 306 E HA -0.317 4.038 4.350 0.009 0.000 0.202 306 E C 1.971 178.573 176.600 0.004 0.000 1.016 306 E CA 1.749 58.050 56.400 -0.164 0.000 0.817 306 E CB -0.346 29.311 29.700 -0.072 0.000 0.736 306 E HN 0.506 nan 8.360 nan 0.000 0.462 307 Y N 0.190 120.471 120.300 -0.033 0.000 2.118 307 Y HA -0.302 4.250 4.550 0.003 0.000 0.260 307 Y C 1.929 177.765 175.900 -0.106 0.000 1.087 307 Y CA 2.216 60.257 58.100 -0.098 0.000 1.075 307 Y CB -1.245 37.079 38.460 -0.227 0.000 0.995 307 Y HN 0.095 nan 8.280 nan 0.000 0.475 308 Y N -0.079 119.929 120.300 -0.487 0.000 2.133 308 Y HA -0.330 4.230 4.550 0.017 0.000 0.279 308 Y C 2.306 178.012 175.900 -0.325 0.000 1.209 308 Y CA 1.773 59.485 58.100 -0.647 0.000 1.152 308 Y CB -0.805 37.471 38.460 -0.307 0.000 0.961 308 Y HN 0.189 nan 8.280 nan 0.000 0.512 309 I N -1.003 119.588 120.570 0.035 0.000 2.676 309 I HA -0.197 3.979 4.170 0.009 0.000 0.259 309 I C 2.073 178.187 176.117 -0.005 0.000 1.194 309 I CA 1.484 62.818 61.300 0.056 0.000 1.473 309 I CB -0.707 37.359 38.000 0.109 0.000 1.096 309 I HN 0.148 nan 8.210 nan 0.000 0.443 310 T N -0.845 113.667 114.554 -0.070 0.000 2.983 310 T HA 0.045 4.400 4.350 0.009 0.000 0.250 310 T C 1.056 175.725 174.700 -0.052 0.000 1.037 310 T CA -0.124 61.948 62.100 -0.048 0.000 1.142 310 T CB -0.262 68.585 68.868 -0.034 0.000 0.876 310 T HN 0.213 nan 8.240 nan 0.000 0.455 311 N N 2.724 121.325 118.700 -0.166 0.000 2.225 311 N HA -0.108 4.637 4.740 0.009 0.000 0.257 311 N C -0.276 175.276 175.510 0.071 0.000 1.252 311 N CA 0.660 53.658 53.050 -0.088 0.000 0.833 311 N CB 0.444 38.764 38.487 -0.279 0.000 1.068 311 N HN 0.252 nan 8.380 nan 0.000 0.468 312 D N 2.138 122.582 120.400 0.073 0.000 2.340 312 D HA -0.027 4.619 4.640 0.009 0.000 0.217 312 D C 0.555 176.877 176.300 0.037 0.000 1.081 312 D CA 0.134 54.171 54.000 0.062 0.000 0.842 312 D CB 0.124 40.944 40.800 0.033 0.000 0.934 312 D HN 0.575 nan 8.370 nan 0.000 0.511 313 N N -0.224 118.488 118.700 0.021 0.000 2.299 313 N HA -0.010 4.735 4.740 0.009 0.000 0.187 313 N C -0.537 174.760 175.510 -0.355 0.000 1.099 313 N CA 0.052 52.990 53.050 -0.188 0.000 0.867 313 N CB 0.275 38.573 38.487 -0.314 0.000 0.974 313 N HN -0.147 nan 8.380 nan 0.000 0.477 314 F N 1.206 121.101 119.950 -0.092 0.000 2.420 314 F HA 0.346 4.876 4.527 0.004 0.000 0.342 314 F C 0.666 176.473 175.800 0.012 0.000 1.113 314 F CA -1.147 56.784 58.000 -0.114 0.000 1.059 314 F CB 0.676 39.620 39.000 -0.094 0.000 1.128 314 F HN -0.117 nan 8.300 nan 0.000 0.475 315 D N 1.342 121.843 120.400 0.167 0.000 2.362 315 D HA -0.001 4.644 4.640 0.009 0.000 0.238 315 D C 1.190 177.629 176.300 0.233 0.000 1.212 315 D CA 0.317 54.415 54.000 0.164 0.000 0.902 315 D CB 0.921 41.797 40.800 0.127 0.000 1.180 315 D HN 0.553 nan 8.370 nan 0.000 0.445 316 T N 0.938 115.585 114.554 0.155 0.000 2.684 316 T HA -0.150 4.206 4.350 0.009 0.000 0.267 316 T C 1.493 176.279 174.700 0.143 0.000 1.036 316 T CA 0.860 63.041 62.100 0.135 0.000 1.148 316 T CB -0.141 68.777 68.868 0.085 0.000 0.863 316 T HN 0.365 nan 8.240 nan 0.000 0.436 317 N N 0.465 119.245 118.700 0.133 0.000 2.334 317 N HA -0.102 4.644 4.740 0.009 0.000 0.187 317 N C 1.510 177.110 175.510 0.150 0.000 1.016 317 N CA 0.991 54.110 53.050 0.114 0.000 0.879 317 N CB -0.314 38.237 38.487 0.106 0.000 0.965 317 N HN 0.382 nan 8.380 nan 0.000 0.438 318 F N 2.056 122.056 119.950 0.083 0.000 2.179 318 F HA 0.037 4.571 4.527 0.012 0.000 0.292 318 F C 2.128 177.965 175.800 0.061 0.000 1.089 318 F CA 0.818 58.876 58.000 0.098 0.000 1.295 318 F CB 0.035 39.156 39.000 0.201 0.000 1.041 318 F HN -0.241 nan 8.300 nan 0.000 0.487 319 K N 0.947 121.501 120.400 0.257 0.000 2.015 319 K HA -0.235 4.090 4.320 0.009 0.000 0.216 319 K C 1.755 178.363 176.600 0.014 0.000 1.052 319 K CA 1.747 58.114 56.287 0.133 0.000 0.937 319 K CB -1.247 31.341 32.500 0.146 0.000 0.719 319 K HN 0.328 nan 8.250 nan 0.000 0.446 320 N N 1.427 120.145 118.700 0.029 0.000 2.020 320 N HA -0.223 4.522 4.740 0.009 0.000 0.200 320 N C 1.940 177.441 175.510 -0.015 0.000 1.054 320 N CA 1.649 54.705 53.050 0.010 0.000 0.874 320 N CB -0.633 37.859 38.487 0.008 0.000 1.075 320 N HN 0.372 nan 8.380 nan 0.000 0.446 321 Q N -0.054 119.707 119.800 -0.064 0.000 2.112 321 Q HA -0.128 4.218 4.340 0.009 0.000 0.206 321 Q C 2.119 178.043 176.000 -0.128 0.000 0.987 321 Q CA 1.110 56.868 55.803 -0.074 0.000 0.858 321 Q CB -0.213 28.451 28.738 -0.123 0.000 0.905 321 Q HN 0.311 nan 8.270 nan 0.000 0.420 322 I N 0.266 120.639 120.570 -0.328 0.000 2.286 322 I HA -0.247 3.928 4.170 0.009 0.000 0.248 322 I C 2.483 178.492 176.117 -0.180 0.000 1.115 322 I CA 1.127 62.196 61.300 -0.385 0.000 1.392 322 I CB -0.708 36.910 38.000 -0.637 0.000 1.065 322 I HN 0.089 nan 8.210 nan 0.000 0.418 323 S N -0.088 115.559 115.700 -0.088 0.000 2.351 323 S HA -0.288 4.187 4.470 0.009 0.000 0.220 323 S C 2.048 176.658 174.600 0.016 0.000 1.035 323 S CA 1.594 59.772 58.200 -0.036 0.000 1.031 323 S CB -0.650 62.562 63.200 0.021 0.000 0.928 323 S HN 0.636 nan 8.310 nan 0.000 0.433 324 W N 1.558 122.811 121.300 -0.078 0.000 2.342 324 W HA -0.130 4.535 4.660 0.008 0.000 0.297 324 W C 1.787 178.337 176.519 0.050 0.000 1.213 324 W CA 1.112 58.452 57.345 -0.009 0.000 1.251 324 W CB -0.404 29.035 29.460 -0.034 0.000 1.136 324 W HN 0.372 nan 8.180 nan 0.000 0.526 325 L N 0.147 121.352 121.223 -0.030 0.000 2.027 325 L HA -0.263 4.083 4.340 0.009 0.000 0.206 325 L C 2.664 179.431 176.870 -0.173 0.000 1.074 325 L CA 1.025 55.797 54.840 -0.115 0.000 0.745 325 L CB -1.045 40.961 42.059 -0.088 0.000 0.898 325 L HN -0.063 nan 8.230 nan 0.000 0.433 326 L N -1.227 119.904 121.223 -0.154 0.000 2.083 326 L HA -0.268 4.077 4.340 0.009 0.000 0.209 326 L C 2.568 179.333 176.870 -0.176 0.000 1.083 326 L CA 1.284 56.033 54.840 -0.153 0.000 0.752 326 L CB -0.543 41.416 42.059 -0.167 0.000 0.899 326 L HN 0.209 nan 8.230 nan 0.000 0.433 327 F N 0.798 120.535 119.950 -0.355 0.000 2.069 327 F HA -0.256 4.276 4.527 0.008 0.000 0.298 327 F C 2.466 178.007 175.800 -0.433 0.000 1.113 327 F CA 2.206 59.962 58.000 -0.407 0.000 1.214 327 F CB -0.609 38.062 39.000 -0.550 0.000 0.978 327 F HN -0.079 nan 8.300 nan 0.000 0.474 328 T N -0.180 114.000 114.554 -0.623 0.000 2.595 328 T HA -0.221 4.134 4.350 0.009 0.000 0.264 328 T C 1.889 176.338 174.700 -0.419 0.000 1.058 328 T CA 2.524 64.269 62.100 -0.593 0.000 1.166 328 T CB -0.852 67.786 68.868 -0.384 0.000 0.863 328 T HN 0.334 nan 8.240 nan 0.000 0.415 329 T N 1.588 115.974 114.554 -0.279 0.000 2.720 329 T HA -0.170 4.185 4.350 0.009 0.000 0.268 329 T C 1.811 176.389 174.700 -0.204 0.000 1.037 329 T CA 1.572 63.558 62.100 -0.190 0.000 1.144 329 T CB -0.564 68.229 68.868 -0.126 0.000 0.864 329 T HN 0.399 nan 8.240 nan 0.000 0.444 330 D N 0.951 121.203 120.400 -0.247 0.000 2.092 330 D HA -0.087 4.559 4.640 0.009 0.000 0.193 330 D C 2.323 178.464 176.300 -0.264 0.000 0.994 330 D CA 1.483 55.352 54.000 -0.217 0.000 0.828 330 D CB -0.429 40.244 40.800 -0.211 0.000 0.963 330 D HN 0.261 nan 8.370 nan 0.000 0.450 331 S N 0.086 115.520 115.700 -0.444 0.000 2.370 331 S HA -0.139 4.337 4.470 0.009 0.000 0.226 331 S C 1.985 176.429 174.600 -0.260 0.000 1.033 331 S CA 0.815 58.763 58.200 -0.421 0.000 1.011 331 S CB -0.160 62.636 63.200 -0.672 0.000 0.852 331 S HN 0.296 nan 8.310 nan 0.000 0.457 332 R N 1.038 121.395 120.500 -0.238 0.000 2.096 332 R HA 0.058 4.404 4.340 0.009 0.000 0.235 332 R C 2.174 178.408 176.300 -0.109 0.000 1.127 332 R CA 0.835 56.845 56.100 -0.150 0.000 0.968 332 R CB -0.999 29.224 30.300 -0.129 0.000 0.861 332 R HN 0.419 nan 8.270 nan 0.000 0.440 333 L N 1.224 122.381 121.223 -0.109 0.000 2.275 333 L HA -0.086 4.259 4.340 0.009 0.000 0.215 333 L C 0.971 177.804 176.870 -0.062 0.000 1.119 333 L CA 0.744 55.542 54.840 -0.070 0.000 0.790 333 L CB -0.290 41.734 42.059 -0.058 0.000 0.919 333 L HN 0.130 nan 8.230 nan 0.000 0.443 334 N N 0.780 119.430 118.700 -0.084 0.000 2.410 334 N HA 0.016 4.762 4.740 0.009 0.000 0.231 334 N C 0.101 175.571 175.510 -0.066 0.000 1.172 334 N CA 0.271 53.280 53.050 -0.069 0.000 0.849 334 N CB 0.098 38.536 38.487 -0.081 0.000 1.116 334 N HN 0.361 nan 8.380 nan 0.000 0.485 335 N N -0.294 118.371 118.700 -0.059 0.000 2.307 335 N HA 0.065 4.811 4.740 0.009 0.000 0.248 335 N C 0.358 175.847 175.510 -0.036 0.000 1.322 335 N CA 0.023 53.042 53.050 -0.051 0.000 0.861 335 N CB 1.217 39.669 38.487 -0.057 0.000 1.303 335 N HN 0.197 nan 8.380 nan 0.000 0.498 336 G N 2.249 111.031 108.800 -0.030 0.000 2.338 336 G HA2 -0.299 3.666 3.960 0.009 0.000 0.296 336 G HA3 -0.299 3.666 3.960 0.009 0.000 0.296 336 G C 0.416 175.306 174.900 -0.017 0.000 1.040 336 G CA 1.072 46.160 45.100 -0.020 0.000 1.004 336 G HN 0.415 nan 8.290 nan 0.000 0.509 337 T N -2.517 112.025 114.554 -0.019 0.000 2.862 337 T HA 0.438 4.794 4.350 0.009 0.000 0.276 337 T C 0.527 175.226 174.700 -0.002 0.000 0.974 337 T CA -0.283 61.808 62.100 -0.016 0.000 0.966 337 T CB 1.495 70.348 68.868 -0.025 0.000 1.072 337 T HN 0.449 nan 8.240 nan 0.000 0.538 338 N N 0.915 119.618 118.700 0.004 0.000 2.406 338 N HA -0.034 4.712 4.740 0.009 0.000 0.265 338 N C 1.201 176.736 175.510 0.043 0.000 1.203 338 N CA -0.405 52.659 53.050 0.024 0.000 0.945 338 N CB 0.388 38.889 38.487 0.024 0.000 1.165 338 N HN 0.525 nan 8.380 nan 0.000 0.485 339 E N 2.316 122.546 120.200 0.050 0.000 2.095 339 E HA -0.359 3.997 4.350 0.009 0.000 0.212 339 E C 1.193 177.866 176.600 0.120 0.000 1.044 339 E CA 1.692 58.132 56.400 0.066 0.000 0.857 339 E CB -0.603 29.130 29.700 0.055 0.000 0.764 339 E HN 0.782 nan 8.360 nan 0.000 0.462 340 H N 0.336 119.412 119.070 0.011 0.000 2.280 340 H HA -0.154 4.407 4.556 0.009 0.000 0.294 340 H C 2.513 177.844 175.328 0.004 0.000 1.064 340 H CA 1.882 57.937 56.048 0.012 0.000 1.208 340 H CB -0.181 29.584 29.762 0.007 0.000 1.365 340 H HN 0.053 nan 8.280 nan 0.000 0.511 341 I N 0.758 121.334 120.570 0.010 0.000 2.094 341 I HA -0.449 3.726 4.170 0.009 0.000 0.236 341 I C 2.797 178.901 176.117 -0.021 0.000 1.016 341 I CA 1.637 62.889 61.300 -0.081 0.000 1.294 341 I CB -0.650 37.319 38.000 -0.051 0.000 1.006 341 I HN 0.528 nan 8.210 nan 0.000 0.397 342 Q N 0.117 119.918 119.800 0.001 0.000 2.082 342 Q HA -0.273 4.073 4.340 0.009 0.000 0.211 342 Q C 2.254 178.254 176.000 -0.000 0.000 1.002 342 Q CA 1.849 57.647 55.803 -0.007 0.000 0.868 342 Q CB -0.998 27.733 28.738 -0.013 0.000 0.931 342 Q HN 0.470 nan 8.270 nan 0.000 0.414 343 L N 0.522 121.764 121.223 0.031 0.000 2.046 343 L HA -0.138 4.207 4.340 0.009 0.000 0.208 343 L C 2.189 179.069 176.870 0.017 0.000 1.077 343 L CA 1.271 56.129 54.840 0.031 0.000 0.747 343 L CB -0.853 41.248 42.059 0.070 0.000 0.896 343 L HN 0.248 nan 8.230 nan 0.000 0.432 344 L N 0.256 121.498 121.223 0.032 0.000 1.970 344 L HA -0.263 4.083 4.340 0.009 0.000 0.212 344 L C 2.330 179.182 176.870 -0.030 0.000 1.071 344 L CA 2.404 57.234 54.840 -0.017 0.000 0.751 344 L CB -1.424 40.592 42.059 -0.072 0.000 0.889 344 L HN 0.547 nan 8.230 nan 0.000 0.432 345 N N -0.501 118.194 118.700 -0.008 0.000 2.060 345 N HA -0.279 4.467 4.740 0.009 0.000 0.195 345 N C 1.886 177.401 175.510 0.008 0.000 1.028 345 N CA 2.161 55.222 53.050 0.020 0.000 0.861 345 N CB -0.589 37.908 38.487 0.017 0.000 1.029 345 N HN 0.438 nan 8.380 nan 0.000 0.428 346 L N 0.356 121.571 121.223 -0.012 0.000 2.043 346 L HA -0.075 4.271 4.340 0.009 0.000 0.212 346 L C 1.968 178.826 176.870 -0.020 0.000 1.075 346 L CA 1.624 56.448 54.840 -0.027 0.000 0.752 346 L CB -0.671 41.364 42.059 -0.039 0.000 0.891 346 L HN 0.347 nan 8.230 nan 0.000 0.432 347 L N -1.821 119.395 121.223 -0.012 0.000 2.109 347 L HA -0.128 4.218 4.340 0.009 0.000 0.207 347 L C 2.357 179.240 176.870 0.020 0.000 1.086 347 L CA 0.717 55.559 54.840 0.004 0.000 0.760 347 L CB -0.602 41.453 42.059 -0.007 0.000 0.910 347 L HN 0.113 nan 8.230 nan 0.000 0.437 348 V N -0.176 119.745 119.914 0.012 0.000 2.515 348 V HA -0.221 3.905 4.120 0.009 0.000 0.250 348 V C 2.383 178.530 176.094 0.088 0.000 1.058 348 V CA 1.566 63.901 62.300 0.057 0.000 1.064 348 V CB -0.499 31.384 31.823 0.100 0.000 0.675 348 V HN 0.405 nan 8.190 nan 0.000 0.461 349 K N -0.154 120.279 120.400 0.055 0.000 2.076 349 K HA 0.060 4.385 4.320 0.009 0.000 0.204 349 K C 2.164 178.773 176.600 0.016 0.000 1.051 349 K CA 1.249 57.562 56.287 0.043 0.000 0.949 349 K CB -0.186 32.328 32.500 0.024 0.000 0.726 349 K HN 0.399 nan 8.250 nan 0.000 0.443 350 I N 1.602 122.161 120.570 -0.017 0.000 2.361 350 I HA -0.301 3.874 4.170 0.009 0.000 0.251 350 I C 2.261 178.410 176.117 0.052 0.000 1.133 350 I CA 1.456 62.715 61.300 -0.069 0.000 1.413 350 I CB -0.074 37.846 38.000 -0.134 0.000 1.073 350 I HN 0.165 nan 8.210 nan 0.000 0.424 351 S N 0.574 116.332 115.700 0.098 0.000 2.356 351 S HA -0.235 4.241 4.470 0.009 0.000 0.223 351 S C 1.892 176.583 174.600 0.151 0.000 1.032 351 S CA 0.933 59.224 58.200 0.151 0.000 1.005 351 S CB -0.603 62.674 63.200 0.129 0.000 0.867 351 S HN 0.535 nan 8.310 nan 0.000 0.449 352 Q N 1.537 121.406 119.800 0.116 0.000 2.234 352 Q HA 0.103 4.448 4.340 0.009 0.000 0.206 352 Q C 1.282 177.351 176.000 0.113 0.000 0.980 352 Q CA 0.572 56.438 55.803 0.106 0.000 0.869 352 Q CB -0.950 27.838 28.738 0.083 0.000 0.912 352 Q HN 0.614 nan 8.270 nan 0.000 0.436 353 L N 0.000 121.294 121.223 0.119 0.000 2.949 353 L HA 0.000 4.345 4.340 0.009 0.000 0.249 353 L CA 0.000 54.924 54.840 0.141 0.000 0.813 353 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502