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 1o90_1_A DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 174.863 174.900 -0.062 0.000 0.946 17 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 18 A N 0.574 123.359 122.820 -0.058 0.000 2.617 18 A HA 0.409 4.728 4.320 -0.001 0.000 0.232 18 A C 0.185 177.825 177.584 0.092 0.000 1.027 18 A CA 1.500 53.516 52.037 -0.035 0.000 0.806 18 A CB -0.198 18.824 19.000 0.038 0.000 0.908 18 A HN 1.972 nan 8.150 nan 0.000 0.484 19 F N -0.766 119.261 119.950 0.129 0.000 2.793 19 F HA 0.604 5.131 4.527 -0.001 0.000 0.316 19 F C -1.068 174.838 175.800 0.178 0.000 1.147 19 F CA -1.709 56.354 58.000 0.105 0.000 0.930 19 F CB 0.235 39.273 39.000 0.064 0.000 1.277 19 F HN 0.937 nan 8.300 nan 0.000 0.443 20 M N 2.004 121.941 119.600 0.562 0.000 2.716 20 M HA 0.906 5.385 4.480 -0.001 0.000 0.307 20 M C -2.105 174.328 176.300 0.221 0.000 1.223 20 M CA -0.634 54.947 55.300 0.468 0.000 0.871 20 M CB 3.128 35.852 32.600 0.207 0.000 1.739 20 M HN 0.705 nan 8.290 nan 0.000 0.475 21 F N -0.407 119.618 119.950 0.125 0.000 2.631 21 F HA 0.741 5.268 4.527 -0.001 0.000 0.308 21 F C -1.362 174.461 175.800 0.039 0.000 1.097 21 F CA 0.006 57.937 58.000 -0.117 0.000 0.952 21 F CB 2.721 41.483 39.000 -0.396 0.000 1.307 21 F HN 0.793 nan 8.300 nan 0.000 0.450 22 T N 2.155 116.667 114.554 -0.071 0.000 2.900 22 T HA 0.718 5.067 4.350 -0.001 0.000 0.295 22 T C -1.265 173.516 174.700 0.136 0.000 1.044 22 T CA -0.766 61.369 62.100 0.057 0.000 0.995 22 T CB 1.869 70.682 68.868 -0.091 0.000 1.072 22 T HN 0.503 nan 8.240 nan 0.000 0.473 23 S N 1.149 116.963 115.700 0.190 0.000 2.588 23 S HA 0.679 5.148 4.470 -0.001 0.000 0.275 23 S C -1.165 173.491 174.600 0.093 0.000 1.130 23 S CA -1.091 57.215 58.200 0.178 0.000 0.855 23 S CB 2.141 65.498 63.200 0.263 0.000 1.116 23 S HN 0.903 nan 8.310 nan 0.000 0.472 24 E N -0.372 119.862 120.200 0.056 0.000 2.433 24 E HA 0.836 5.186 4.350 -0.001 0.000 0.273 24 E C -1.081 175.529 176.600 0.016 0.000 0.950 24 E CA -0.856 55.566 56.400 0.038 0.000 0.796 24 E CB 2.016 31.734 29.700 0.030 0.000 1.330 24 E HN 0.393 nan 8.360 nan 0.000 0.455 25 S N -0.004 115.725 115.700 0.049 0.000 2.565 25 S HA 0.575 5.045 4.470 -0.001 0.000 0.269 25 S C -1.555 173.102 174.600 0.096 0.000 1.153 25 S CA -0.270 57.992 58.200 0.104 0.000 0.835 25 S CB 1.569 64.890 63.200 0.201 0.000 1.122 25 S HN 1.016 nan 8.310 nan 0.000 0.462 26 V N 0.907 120.862 119.914 0.068 0.000 2.914 26 V HA 1.014 5.134 4.120 -0.001 0.000 0.314 26 V C 0.710 176.835 176.094 0.052 0.000 1.084 26 V CA -0.269 62.045 62.300 0.024 0.000 0.963 26 V CB 1.034 32.717 31.823 -0.234 0.000 1.025 26 V HN 1.111 nan 8.190 nan 0.000 0.432 27 G N 0.844 109.714 108.800 0.116 0.000 2.616 27 G HA2 0.379 4.339 3.960 -0.001 0.000 0.268 27 G HA3 0.379 4.339 3.960 -0.001 0.000 0.268 27 G C 0.278 175.168 174.900 -0.017 0.000 1.213 27 G CA -0.115 45.032 45.100 0.077 0.000 0.926 27 G HN 0.931 nan 8.290 nan 0.000 0.523 28 E N -0.272 119.886 120.200 -0.070 0.000 2.333 28 E HA -0.051 4.299 4.350 -0.001 0.000 0.198 28 E C 2.278 178.926 176.600 0.079 0.000 1.007 28 E CA 0.695 57.065 56.400 -0.051 0.000 0.845 28 E CB 0.070 29.764 29.700 -0.009 0.000 0.766 28 E HN 0.512 nan 8.360 nan 0.000 0.507 29 G N 0.195 109.073 108.800 0.130 0.000 2.777 29 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.211 29 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.211 29 G C 0.455 175.531 174.900 0.294 0.000 1.149 29 G CA -0.280 44.987 45.100 0.278 0.000 0.785 29 G HN 0.254 nan 8.290 nan 0.000 0.536 30 H N 1.506 120.664 119.070 0.147 0.000 2.964 30 H HA 0.058 4.613 4.556 -0.001 0.000 0.328 30 H C -1.350 174.038 175.328 0.100 0.000 1.030 30 H CA -1.130 55.001 56.048 0.138 0.000 1.445 30 H CB 1.712 31.537 29.762 0.104 0.000 1.449 30 H HN -0.047 nan 8.280 nan 0.000 0.581 31 P HA -0.220 nan 4.420 nan 0.000 0.217 31 P C 1.021 178.350 177.300 0.048 0.000 1.162 31 P CA 1.651 64.710 63.100 -0.069 0.000 0.901 31 P CB 0.358 31.966 31.700 -0.153 0.000 0.793 32 D N -1.061 119.444 120.400 0.176 0.000 2.117 32 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 32 D C 1.830 178.223 176.300 0.156 0.000 0.987 32 D CA 1.261 55.379 54.000 0.197 0.000 0.829 32 D CB -0.484 40.474 40.800 0.263 0.000 0.961 32 D HN 0.069 nan 8.370 nan 0.000 0.460 33 K N 0.368 120.893 120.400 0.207 0.000 2.288 33 K HA 0.093 4.413 4.320 -0.001 0.000 0.201 33 K C 2.010 178.648 176.600 0.064 0.000 1.048 33 K CA 0.142 56.489 56.287 0.100 0.000 0.956 33 K CB -0.171 32.367 32.500 0.063 0.000 0.746 33 K HN 0.206 nan 8.250 nan 0.000 0.461 34 I N -0.418 120.189 120.570 0.063 0.000 2.252 34 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 34 I C 1.772 177.892 176.117 0.004 0.000 1.102 34 I CA 0.855 62.162 61.300 0.012 0.000 1.385 34 I CB -0.247 37.715 38.000 -0.063 0.000 1.064 34 I HN 0.153 nan 8.210 nan 0.000 0.414 35 C N 0.458 119.769 119.300 0.019 0.000 2.440 35 C HA -0.135 4.324 4.460 -0.001 0.000 0.278 35 C C 2.438 177.449 174.990 0.034 0.000 1.295 35 C CA 0.466 59.498 59.018 0.023 0.000 1.738 35 C CB -0.937 26.819 27.740 0.028 0.000 1.987 35 C HN 0.510 nan 8.230 nan 0.000 0.492 36 D N 0.405 120.833 120.400 0.046 0.000 2.117 36 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 36 D C 2.303 178.640 176.300 0.060 0.000 0.987 36 D CA 1.319 55.355 54.000 0.060 0.000 0.829 36 D CB -0.401 40.445 40.800 0.077 0.000 0.961 36 D HN 0.627 nan 8.370 nan 0.000 0.460 37 Q N 0.038 119.865 119.800 0.045 0.000 2.046 37 Q HA -0.035 4.305 4.340 -0.001 0.000 0.200 37 Q C 2.545 178.569 176.000 0.039 0.000 0.975 37 Q CA 0.660 56.486 55.803 0.038 0.000 0.836 37 Q CB 0.079 28.833 28.738 0.027 0.000 0.896 37 Q HN 0.319 nan 8.270 nan 0.000 0.428 38 I N 0.491 121.081 120.570 0.034 0.000 2.208 38 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 38 I C 2.232 178.385 176.117 0.061 0.000 1.097 38 I CA 0.949 62.274 61.300 0.042 0.000 1.363 38 I CB -0.237 37.782 38.000 0.032 0.000 1.051 38 I HN 0.111 nan 8.210 nan 0.000 0.413 39 S N 0.268 115.999 115.700 0.051 0.000 2.368 39 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 39 S C 1.578 176.214 174.600 0.060 0.000 1.030 39 S CA 1.342 59.571 58.200 0.048 0.000 0.999 39 S CB -0.260 62.957 63.200 0.029 0.000 0.844 39 S HN 0.433 nan 8.310 nan 0.000 0.459 40 D N 1.259 121.703 120.400 0.073 0.000 2.277 40 D HA 0.151 4.790 4.640 -0.001 0.000 0.208 40 D C 1.996 178.368 176.300 0.119 0.000 0.962 40 D CA 0.773 54.836 54.000 0.105 0.000 0.865 40 D CB -0.243 40.639 40.800 0.136 0.000 0.939 40 D HN 0.371 nan 8.370 nan 0.000 0.510 41 A N 0.431 123.303 122.820 0.088 0.000 1.930 41 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 41 A C 2.408 180.058 177.584 0.110 0.000 1.175 41 A CA 0.859 52.941 52.037 0.075 0.000 0.627 41 A CB -0.481 18.545 19.000 0.044 0.000 0.815 41 A HN 0.137 nan 8.150 nan 0.000 0.443 42 V N -0.215 119.782 119.914 0.139 0.000 2.548 42 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 42 V C 2.427 178.662 176.094 0.235 0.000 1.055 42 V CA 1.679 64.108 62.300 0.215 0.000 1.065 42 V CB -0.665 31.304 31.823 0.244 0.000 0.681 42 V HN 0.584 nan 8.190 nan 0.000 0.462 43 L N 0.519 121.833 121.223 0.153 0.000 2.056 43 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 43 L C 2.009 179.016 176.870 0.228 0.000 1.078 43 L CA 2.024 56.950 54.840 0.145 0.000 0.749 43 L CB -0.929 41.180 42.059 0.083 0.000 0.901 43 L HN 0.254 nan 8.230 nan 0.000 0.433 44 D N 0.190 120.717 120.400 0.212 0.000 2.097 44 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 44 D C 2.229 178.609 176.300 0.133 0.000 0.989 44 D CA 1.656 55.762 54.000 0.177 0.000 0.827 44 D CB -0.357 40.512 40.800 0.115 0.000 0.966 44 D HN 0.469 nan 8.370 nan 0.000 0.456 45 A N 0.303 123.191 122.820 0.112 0.000 2.032 45 A HA -0.233 4.086 4.320 -0.001 0.000 0.221 45 A C 1.887 179.468 177.584 -0.006 0.000 1.165 45 A CA 1.477 53.534 52.037 0.033 0.000 0.645 45 A CB -0.664 18.334 19.000 -0.004 0.000 0.807 45 A HN 0.398 nan 8.150 nan 0.000 0.453 46 H N -1.881 117.213 119.070 0.040 0.000 2.399 46 H HA 0.058 4.614 4.556 -0.001 0.000 0.300 46 H C 1.805 177.174 175.328 0.069 0.000 1.048 46 H CA 1.084 57.160 56.048 0.047 0.000 1.370 46 H CB 0.031 29.834 29.762 0.068 0.000 1.428 46 H HN 0.362 nan 8.280 nan 0.000 0.534 47 L N 1.586 122.943 121.223 0.223 0.000 2.127 47 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 47 L C 2.213 179.145 176.870 0.102 0.000 1.089 47 L CA 1.493 56.443 54.840 0.183 0.000 0.757 47 L CB -0.462 41.728 42.059 0.217 0.000 0.899 47 L HN 0.116 nan 8.230 nan 0.000 0.434 48 K N -0.922 119.519 120.400 0.068 0.000 2.209 48 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 48 K C 1.726 178.333 176.600 0.011 0.000 1.048 48 K CA 1.171 57.474 56.287 0.026 0.000 0.940 48 K CB -0.064 32.439 32.500 0.006 0.000 0.729 48 K HN 0.493 nan 8.250 nan 0.000 0.451 49 Q N -0.506 119.298 119.800 0.007 0.000 2.280 49 Q HA 0.036 4.375 4.340 -0.001 0.000 0.228 49 Q C -0.545 175.468 176.000 0.021 0.000 0.857 49 Q CA 0.046 55.846 55.803 -0.006 0.000 0.939 49 Q CB 1.020 29.729 28.738 -0.049 0.000 1.114 49 Q HN 0.029 nan 8.270 nan 0.000 0.514 50 D N -0.321 120.113 120.400 0.057 0.000 2.474 50 D HA 0.139 4.779 4.640 -0.001 0.000 0.234 50 D C -2.485 173.892 176.300 0.128 0.000 1.323 50 D CA -1.551 52.499 54.000 0.085 0.000 0.915 50 D CB 1.309 42.166 40.800 0.095 0.000 1.487 50 D HN -0.233 nan 8.370 nan 0.000 0.524 51 P HA 0.043 nan 4.420 nan 0.000 0.236 51 P C 0.076 177.509 177.300 0.223 0.000 1.172 51 P CA 0.871 64.048 63.100 0.129 0.000 0.759 51 P CB 0.133 31.861 31.700 0.047 0.000 0.843 52 N N -1.319 117.506 118.700 0.208 0.000 2.204 52 N HA 0.212 4.951 4.740 -0.001 0.000 0.219 52 N C 0.072 175.686 175.510 0.172 0.000 1.151 52 N CA -0.317 52.881 53.050 0.247 0.000 0.867 52 N CB 0.225 38.806 38.487 0.156 0.000 1.043 52 N HN -0.019 nan 8.380 nan 0.000 0.516 53 A N 0.972 123.896 122.820 0.175 0.000 2.546 53 A HA 0.131 4.450 4.320 -0.001 0.000 0.243 53 A C 0.134 177.728 177.584 0.017 0.000 1.063 53 A CA 0.384 52.495 52.037 0.123 0.000 0.757 53 A CB 0.210 19.332 19.000 0.204 0.000 0.991 53 A HN 0.042 nan 8.150 nan 0.000 0.503 54 K N 1.967 122.344 120.400 -0.038 0.000 2.263 54 K HA 0.468 4.787 4.320 -0.001 0.000 0.282 54 K C -0.900 175.615 176.600 -0.141 0.000 1.089 54 K CA 0.098 56.315 56.287 -0.118 0.000 0.907 54 K CB 1.033 33.476 32.500 -0.096 0.000 1.148 54 K HN 0.372 nan 8.250 nan 0.000 0.470 55 V N 2.082 121.892 119.914 -0.174 0.000 2.459 55 V HA 0.760 4.880 4.120 -0.001 0.000 0.295 55 V C -0.413 175.584 176.094 -0.161 0.000 1.029 55 V CA -0.941 61.249 62.300 -0.183 0.000 0.874 55 V CB 1.623 33.340 31.823 -0.177 0.000 0.985 55 V HN 0.717 nan 8.190 nan 0.000 0.438 56 A N 4.245 126.983 122.820 -0.136 0.000 3.005 56 A HA 0.668 4.987 4.320 -0.001 0.000 0.308 56 A C -0.426 177.102 177.584 -0.093 0.000 1.173 56 A CA -0.324 51.646 52.037 -0.112 0.000 0.796 56 A CB 0.523 19.461 19.000 -0.103 0.000 1.325 56 A HN 1.203 nan 8.150 nan 0.000 0.467 57 C N 0.714 119.966 119.300 -0.081 0.000 3.080 57 C HA 1.021 5.480 4.460 -0.001 0.000 0.307 57 C C -0.742 174.222 174.990 -0.043 0.000 1.311 57 C CA -0.548 58.433 59.018 -0.063 0.000 1.533 57 C CB 1.410 29.116 27.740 -0.057 0.000 1.970 57 C HN 1.018 nan 8.230 nan 0.000 0.467 58 E N 0.597 120.777 120.200 -0.034 0.000 2.413 58 E HA 0.755 5.104 4.350 -0.001 0.000 0.277 58 E C -1.349 175.244 176.600 -0.011 0.000 0.958 58 E CA -0.421 55.967 56.400 -0.020 0.000 0.779 58 E CB 2.029 31.714 29.700 -0.025 0.000 1.278 58 E HN 0.700 nan 8.360 nan 0.000 0.456 59 T N 0.523 115.078 114.554 0.001 0.000 2.907 59 T HA 0.579 4.929 4.350 -0.001 0.000 0.292 59 T C -0.999 173.709 174.700 0.014 0.000 1.043 59 T CA -0.682 61.424 62.100 0.010 0.000 1.003 59 T CB 1.701 70.582 68.868 0.021 0.000 1.084 59 T HN 0.357 nan 8.240 nan 0.000 0.483 60 V N 1.637 121.563 119.914 0.021 0.000 2.686 60 V HA 0.683 4.802 4.120 -0.001 0.000 0.306 60 V C -0.212 175.912 176.094 0.049 0.000 1.065 60 V CA -0.920 61.395 62.300 0.025 0.000 0.894 60 V CB 1.526 33.357 31.823 0.014 0.000 1.004 60 V HN 1.282 nan 8.190 nan 0.000 0.424 61 C N 2.801 122.139 119.300 0.064 0.000 2.994 61 C HA 0.982 5.441 4.460 -0.001 0.000 0.304 61 C C -0.793 174.258 174.990 0.101 0.000 1.273 61 C CA -1.111 57.983 59.018 0.126 0.000 1.537 61 C CB 1.597 29.446 27.740 0.182 0.000 2.001 61 C HN 1.034 nan 8.230 nan 0.000 0.471 62 K N 1.697 122.155 120.400 0.097 0.000 2.664 62 K HA 0.354 4.673 4.320 -0.001 0.000 0.298 62 K C -0.610 175.931 176.600 -0.097 0.000 1.152 62 K CA 0.160 56.453 56.287 0.010 0.000 1.038 62 K CB 0.734 33.230 32.500 -0.008 0.000 1.342 62 K HN 1.201 nan 8.250 nan 0.000 0.496 63 T N 1.921 116.367 114.554 -0.180 0.000 2.348 63 T HA -0.161 4.188 4.350 -0.001 0.000 0.523 63 T C 0.780 175.139 174.700 -0.569 0.000 0.831 63 T CA 1.257 63.133 62.100 -0.373 0.000 2.766 63 T CB -1.273 67.470 68.868 -0.209 0.000 1.696 63 T HN 1.259 nan 8.240 nan 0.000 0.448 64 G N 2.237 110.282 108.800 -1.260 0.000 2.305 64 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.287 64 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.287 64 G C -0.072 174.618 174.900 -0.349 0.000 1.036 64 G CA 0.570 45.121 45.100 -0.916 0.000 0.887 64 G HN 1.078 nan 8.290 nan 0.000 0.505 65 M N 0.094 119.579 119.600 -0.192 0.000 2.215 65 M HA 0.448 4.928 4.480 -0.001 0.000 0.251 65 M C -1.200 175.179 176.300 0.131 0.000 0.987 65 M CA -0.515 54.783 55.300 -0.003 0.000 1.025 65 M CB 1.890 34.466 32.600 -0.041 0.000 2.064 65 M HN -0.038 nan 8.290 nan 0.000 0.473 66 V N 5.491 125.503 119.914 0.162 0.000 2.448 66 V HA 0.534 4.653 4.120 -0.001 0.000 0.295 66 V C -0.658 175.485 176.094 0.082 0.000 1.025 66 V CA -0.625 61.766 62.300 0.153 0.000 0.859 66 V CB 2.023 33.951 31.823 0.175 0.000 0.988 66 V HN 0.784 nan 8.190 nan 0.000 0.431 67 L N 5.781 127.037 121.223 0.055 0.000 2.298 67 L HA 0.579 4.918 4.340 -0.001 0.000 0.284 67 L C -0.829 176.047 176.870 0.010 0.000 1.013 67 L CA -0.520 54.334 54.840 0.024 0.000 0.824 67 L CB 1.368 43.434 42.059 0.012 0.000 1.221 67 L HN 0.558 nan 8.230 nan 0.000 0.418 68 L N 5.135 126.354 121.223 -0.006 0.000 2.265 68 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 68 L C -0.822 176.008 176.870 -0.066 0.000 1.033 68 L CA -0.271 54.551 54.840 -0.031 0.000 0.814 68 L CB 1.024 43.058 42.059 -0.043 0.000 1.203 68 L HN 0.737 nan 8.230 nan 0.000 0.423 69 C N 2.987 122.253 119.300 -0.058 0.000 2.595 69 C HA 1.011 5.470 4.460 -0.001 0.000 0.338 69 C C 0.526 175.469 174.990 -0.078 0.000 1.219 69 C CA -0.342 58.636 59.018 -0.066 0.000 1.811 69 C CB 1.211 28.923 27.740 -0.046 0.000 2.313 69 C HN 1.026 nan 8.230 nan 0.000 0.499 70 G N 0.976 109.728 108.800 -0.080 0.000 2.333 70 G HA2 0.342 4.301 3.960 -0.001 0.000 0.330 70 G HA3 0.342 4.301 3.960 -0.001 0.000 0.330 70 G C -2.054 172.795 174.900 -0.085 0.000 1.465 70 G CA -0.474 44.577 45.100 -0.082 0.000 0.996 70 G HN 0.606 nan 8.290 nan 0.000 0.655 71 E N 0.352 120.504 120.200 -0.079 0.000 2.182 71 E HA 0.508 4.858 4.350 -0.001 0.000 0.258 71 E C -0.378 176.173 176.600 -0.081 0.000 0.879 71 E CA -0.583 55.776 56.400 -0.070 0.000 0.754 71 E CB 1.239 30.904 29.700 -0.059 0.000 1.162 71 E HN 0.820 nan 8.360 nan 0.000 0.419 72 I N 0.276 120.800 120.570 -0.076 0.000 2.468 72 I HA 0.438 4.607 4.170 -0.001 0.000 0.285 72 I C -0.381 175.712 176.117 -0.041 0.000 1.039 72 I CA -0.702 60.538 61.300 -0.101 0.000 1.074 72 I CB 1.958 39.830 38.000 -0.213 0.000 1.228 72 I HN -0.030 nan 8.210 nan 0.000 0.436 73 T N 4.817 119.349 114.554 -0.036 0.000 2.794 73 T HA 0.396 4.745 4.350 -0.001 0.000 0.304 73 T C -0.008 174.714 174.700 0.038 0.000 0.973 73 T CA -0.023 62.080 62.100 0.005 0.000 0.972 73 T CB 0.385 69.248 68.868 -0.008 0.000 0.952 73 T HN 0.749 nan 8.240 nan 0.000 0.509 74 S N 2.890 118.650 115.700 0.100 0.000 2.671 74 S HA 0.730 5.199 4.470 -0.001 0.000 0.277 74 S C -1.035 173.647 174.600 0.136 0.000 1.165 74 S CA -0.878 57.420 58.200 0.164 0.000 0.822 74 S CB 1.610 65.040 63.200 0.384 0.000 1.150 74 S HN 0.673 nan 8.310 nan 0.000 0.479 75 M N 2.765 122.433 119.600 0.113 0.000 2.693 75 M HA 0.663 5.143 4.480 -0.001 0.000 0.224 75 M C -1.033 175.287 176.300 0.034 0.000 1.149 75 M CA -0.070 55.270 55.300 0.066 0.000 0.622 75 M CB 0.572 33.203 32.600 0.051 0.000 1.443 75 M HN 0.734 nan 8.290 nan 0.000 0.431 76 A N 2.078 124.899 122.820 0.002 0.000 2.520 76 A HA 0.775 5.094 4.320 -0.001 0.000 0.298 76 A C -1.239 176.262 177.584 -0.138 0.000 1.051 76 A CA -0.707 51.278 52.037 -0.086 0.000 0.690 76 A CB 1.539 20.447 19.000 -0.153 0.000 1.281 76 A HN 0.634 nan 8.150 nan 0.000 0.402 77 M N 2.261 121.785 119.600 -0.126 0.000 2.077 77 M HA 0.400 4.879 4.480 -0.001 0.000 0.348 77 M C -1.169 175.006 176.300 -0.209 0.000 1.252 77 M CA 0.151 55.376 55.300 -0.125 0.000 1.096 77 M CB 0.221 32.779 32.600 -0.070 0.000 1.568 77 M HN 0.537 nan 8.290 nan 0.000 0.456 78 I N 2.386 122.772 120.570 -0.306 0.000 2.509 78 I HA 0.223 4.393 4.170 -0.001 0.000 0.293 78 I C -0.155 175.701 176.117 -0.436 0.000 1.020 78 I CA -0.365 60.667 61.300 -0.447 0.000 1.088 78 I CB 1.897 39.450 38.000 -0.744 0.000 1.267 78 I HN 0.439 nan 8.210 nan 0.000 0.430 79 D N 5.072 125.298 120.400 -0.290 0.000 2.479 79 D HA 0.122 4.762 4.640 -0.001 0.000 0.218 79 D C 0.656 176.883 176.300 -0.121 0.000 1.131 79 D CA -0.101 53.815 54.000 -0.140 0.000 0.916 79 D CB 0.322 41.090 40.800 -0.054 0.000 1.022 79 D HN 0.360 nan 8.370 nan 0.000 0.515 80 Y N 1.408 121.736 120.300 0.046 0.000 2.241 80 Y HA -0.221 4.329 4.550 -0.001 0.000 0.286 80 Y C 2.415 178.350 175.900 0.059 0.000 1.166 80 Y CA 0.981 59.116 58.100 0.059 0.000 1.203 80 Y CB -0.050 38.448 38.460 0.064 0.000 0.977 80 Y HN 0.391 nan 8.280 nan 0.000 0.529 81 Q N 0.063 119.977 119.800 0.191 0.000 2.050 81 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 81 Q C 2.415 178.489 176.000 0.124 0.000 0.980 81 Q CA 1.457 57.346 55.803 0.145 0.000 0.840 81 Q CB -0.442 28.365 28.738 0.115 0.000 0.898 81 Q HN 0.506 nan 8.270 nan 0.000 0.424 82 R N 0.580 121.132 120.500 0.088 0.000 2.073 82 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 82 R C 2.349 178.685 176.300 0.060 0.000 1.134 82 R CA 1.585 57.727 56.100 0.069 0.000 0.952 82 R CB -0.165 30.154 30.300 0.030 0.000 0.850 82 R HN 0.257 nan 8.270 nan 0.000 0.433 83 V N -1.771 118.170 119.914 0.046 0.000 2.626 83 V HA -0.076 4.044 4.120 -0.001 0.000 0.252 83 V C 1.882 178.021 176.094 0.075 0.000 1.067 83 V CA 1.413 63.739 62.300 0.045 0.000 1.081 83 V CB -0.083 31.761 31.823 0.035 0.000 0.686 83 V HN 0.113 nan 8.190 nan 0.000 0.468 84 V N 0.638 120.617 119.914 0.109 0.000 2.379 84 V HA -0.030 4.090 4.120 -0.001 0.000 0.243 84 V C 2.903 179.061 176.094 0.106 0.000 1.035 84 V CA 2.127 64.491 62.300 0.107 0.000 1.035 84 V CB -0.692 31.209 31.823 0.129 0.000 0.673 84 V HN 0.437 nan 8.190 nan 0.000 0.457 85 R N 0.129 120.717 120.500 0.145 0.000 2.092 85 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 85 R C 1.984 178.350 176.300 0.110 0.000 1.119 85 R CA 1.565 57.797 56.100 0.220 0.000 0.970 85 R CB -0.359 30.129 30.300 0.313 0.000 0.864 85 R HN 0.464 nan 8.270 nan 0.000 0.440 86 D N -0.278 120.148 120.400 0.043 0.000 2.144 86 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 86 D C 1.691 177.961 176.300 -0.050 0.000 0.978 86 D CA 1.360 55.328 54.000 -0.053 0.000 0.833 86 D CB -0.194 40.593 40.800 -0.021 0.000 0.961 86 D HN 0.137 nan 8.370 nan 0.000 0.470 87 T N 0.598 115.151 114.554 -0.001 0.000 2.821 87 T HA -0.020 4.330 4.350 -0.001 0.000 0.267 87 T C 2.160 176.884 174.700 0.041 0.000 1.046 87 T CA 0.484 62.593 62.100 0.015 0.000 1.139 87 T CB -0.045 68.831 68.868 0.014 0.000 0.871 87 T HN 0.176 nan 8.240 nan 0.000 0.454 88 I N 0.808 121.393 120.570 0.025 0.000 2.439 88 I HA -0.093 4.076 4.170 -0.001 0.000 0.251 88 I C 2.576 178.726 176.117 0.055 0.000 1.139 88 I CA 1.059 62.392 61.300 0.055 0.000 1.438 88 I CB -0.278 37.764 38.000 0.070 0.000 1.085 88 I HN 0.168 nan 8.210 nan 0.000 0.427 89 K N 0.712 121.011 120.400 -0.167 0.000 2.025 89 K HA -0.272 4.047 4.320 -0.001 0.000 0.207 89 K C 2.295 178.771 176.600 -0.206 0.000 1.049 89 K CA 1.700 57.707 56.287 -0.467 0.000 0.933 89 K CB -0.209 31.620 32.500 -1.119 0.000 0.714 89 K HN 0.304 nan 8.250 nan 0.000 0.438 90 H N 0.663 119.618 119.070 -0.191 0.000 2.352 90 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 90 H C 1.784 177.059 175.328 -0.089 0.000 1.097 90 H CA 2.270 58.248 56.048 -0.118 0.000 1.311 90 H CB -0.100 29.616 29.762 -0.076 0.000 1.377 90 H HN 0.220 nan 8.280 nan 0.000 0.504 91 I N -0.741 119.819 120.570 -0.017 0.000 2.454 91 I HA -0.098 4.071 4.170 -0.001 0.000 0.254 91 I C 1.753 177.716 176.117 -0.258 0.000 1.156 91 I CA 1.267 62.520 61.300 -0.080 0.000 1.433 91 I CB -0.053 37.984 38.000 0.062 0.000 1.082 91 I HN 0.686 nan 8.210 nan 0.000 0.432 92 G N -0.416 108.241 108.800 -0.239 0.000 2.159 92 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.170 92 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.170 92 G C -0.201 174.538 174.900 -0.270 0.000 1.007 92 G CA -0.721 44.211 45.100 -0.279 0.000 0.672 92 G HN 0.208 nan 8.290 nan 0.000 0.507 93 Y N 2.329 122.671 120.300 0.071 0.000 2.751 93 Y HA 0.444 4.994 4.550 -0.001 0.000 0.333 93 Y C 1.075 177.172 175.900 0.329 0.000 1.122 93 Y CA -0.454 57.754 58.100 0.180 0.000 1.367 93 Y CB 0.743 39.320 38.460 0.194 0.000 1.242 93 Y HN 0.314 nan 8.280 nan 0.000 0.505 94 D N -2.563 118.076 120.400 0.398 0.000 2.473 94 D HA 0.059 4.699 4.640 -0.001 0.000 0.230 94 D C -0.105 176.346 176.300 0.253 0.000 1.097 94 D CA 0.182 54.459 54.000 0.461 0.000 0.861 94 D CB 0.349 41.394 40.800 0.409 0.000 1.114 94 D HN 0.144 nan 8.370 nan 0.000 0.500 95 D N 0.172 120.700 120.400 0.212 0.000 2.326 95 D HA 0.269 4.908 4.640 -0.001 0.000 0.251 95 D C 0.829 177.217 176.300 0.147 0.000 1.023 95 D CA -0.367 53.718 54.000 0.143 0.000 0.966 95 D CB 2.256 43.125 40.800 0.115 0.000 1.156 95 D HN -0.133 nan 8.370 nan 0.000 0.494 96 S N 0.697 116.452 115.700 0.091 0.000 2.344 96 S HA -0.158 4.311 4.470 -0.001 0.000 0.217 96 S C 1.914 176.561 174.600 0.078 0.000 1.033 96 S CA 1.260 59.500 58.200 0.065 0.000 1.017 96 S CB -0.301 62.918 63.200 0.031 0.000 0.941 96 S HN 0.648 nan 8.310 nan 0.000 0.430 97 A N 1.598 124.464 122.820 0.078 0.000 2.139 97 A HA -0.149 4.171 4.320 -0.001 0.000 0.221 97 A C 1.848 179.502 177.584 0.117 0.000 1.159 97 A CA 1.397 53.483 52.037 0.081 0.000 0.662 97 A CB -0.547 18.497 19.000 0.073 0.000 0.796 97 A HN 0.508 nan 8.150 nan 0.000 0.463 98 K N -1.467 119.037 120.400 0.172 0.000 2.504 98 K HA 0.151 4.470 4.320 -0.001 0.000 0.195 98 K C 1.161 177.952 176.600 0.319 0.000 1.036 98 K CA 0.484 56.931 56.287 0.266 0.000 0.984 98 K CB -0.185 32.522 32.500 0.345 0.000 0.788 98 K HN 0.702 nan 8.250 nan 0.000 0.488 99 G N 0.692 109.597 108.800 0.175 0.000 2.157 99 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.239 99 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.239 99 G C -0.208 174.658 174.900 -0.058 0.000 0.982 99 G CA -0.388 44.747 45.100 0.057 0.000 0.650 99 G HN 0.234 nan 8.290 nan 0.000 0.527 100 F N -0.178 119.739 119.950 -0.055 0.000 2.680 100 F HA 0.504 5.031 4.527 -0.001 0.000 0.315 100 F C -1.833 174.036 175.800 0.115 0.000 1.099 100 F CA -1.131 56.797 58.000 -0.121 0.000 1.033 100 F CB 2.055 40.685 39.000 -0.615 0.000 1.285 100 F HN -0.012 nan 8.300 nan 0.000 0.457 101 D N 3.501 124.124 120.400 0.372 0.000 2.479 101 D HA 0.208 4.848 4.640 -0.001 0.000 0.246 101 D C 0.574 177.034 176.300 0.268 0.000 1.336 101 D CA -0.493 53.680 54.000 0.288 0.000 0.967 101 D CB 0.717 41.571 40.800 0.090 0.000 1.275 101 D HN 0.258 nan 8.370 nan 0.000 0.577 102 F N 3.337 123.426 119.950 0.232 0.000 2.287 102 F HA -0.042 4.485 4.527 -0.001 0.000 0.301 102 F C 1.323 177.200 175.800 0.129 0.000 1.069 102 F CA 0.950 59.057 58.000 0.179 0.000 1.372 102 F CB -0.391 38.693 39.000 0.139 0.000 1.056 102 F HN 0.169 nan 8.300 nan 0.000 0.523 103 K N 0.106 120.113 120.400 -0.655 0.000 2.314 103 K HA 0.048 4.367 4.320 -0.001 0.000 0.198 103 K C 1.737 178.228 176.600 -0.183 0.000 1.045 103 K CA 1.333 57.316 56.287 -0.506 0.000 0.988 103 K CB -0.173 31.953 32.500 -0.624 0.000 0.783 103 K HN 0.540 nan 8.250 nan 0.000 0.484 104 T N -2.089 112.401 114.554 -0.107 0.000 2.959 104 T HA 0.070 4.419 4.350 -0.001 0.000 0.254 104 T C 1.266 175.956 174.700 -0.016 0.000 1.003 104 T CA -0.430 61.639 62.100 -0.052 0.000 0.950 104 T CB -0.812 68.021 68.868 -0.058 0.000 1.090 104 T HN 0.271 nan 8.240 nan 0.000 0.503 105 C N 2.511 121.832 119.300 0.036 0.000 2.689 105 C HA 0.522 4.982 4.460 -0.001 0.000 0.409 105 C C 0.388 175.415 174.990 0.061 0.000 1.293 105 C CA -1.373 57.670 59.018 0.042 0.000 2.136 105 C CB -1.422 26.444 27.740 0.210 0.000 2.719 105 C HN 0.452 nan 8.230 nan 0.000 0.644 106 N N 0.946 119.662 118.700 0.027 0.000 2.411 106 N HA 0.432 5.172 4.740 -0.001 0.000 0.259 106 N C -0.699 174.857 175.510 0.076 0.000 1.103 106 N CA -0.138 52.933 53.050 0.036 0.000 0.954 106 N CB 1.000 39.488 38.487 0.003 0.000 1.085 106 N HN 0.642 nan 8.380 nan 0.000 0.485 107 V N 4.642 124.604 119.914 0.080 0.000 2.257 107 V HA 0.196 4.315 4.120 -0.001 0.000 0.269 107 V C -0.151 175.979 176.094 0.061 0.000 1.040 107 V CA -0.585 61.770 62.300 0.091 0.000 0.813 107 V CB -0.097 31.793 31.823 0.112 0.000 1.065 107 V HN 0.546 nan 8.190 nan 0.000 0.457 108 L N 4.929 126.179 121.223 0.044 0.000 2.283 108 L HA 0.430 4.770 4.340 -0.001 0.000 0.287 108 L C -0.214 176.659 176.870 0.006 0.000 1.073 108 L CA -0.383 54.470 54.840 0.022 0.000 0.822 108 L CB 1.052 43.119 42.059 0.012 0.000 1.186 108 L HN 0.283 nan 8.230 nan 0.000 0.436 109 V N 3.403 123.314 119.914 -0.006 0.000 2.334 109 V HA 0.307 4.427 4.120 -0.001 0.000 0.267 109 V C 0.862 176.910 176.094 -0.076 0.000 1.040 109 V CA -0.132 62.134 62.300 -0.056 0.000 0.866 109 V CB 1.189 32.972 31.823 -0.067 0.000 1.019 109 V HN 0.891 nan 8.190 nan 0.000 0.468 110 A N 5.895 128.663 122.820 -0.086 0.000 2.713 110 A HA 0.393 4.712 4.320 -0.001 0.000 0.296 110 A C 0.239 177.759 177.584 -0.106 0.000 1.255 110 A CA -0.200 51.791 52.037 -0.076 0.000 0.955 110 A CB 0.020 18.988 19.000 -0.052 0.000 1.149 110 A HN 0.607 nan 8.150 nan 0.000 0.538 111 L N 1.034 122.151 121.223 -0.176 0.000 2.380 111 L HA 0.313 4.653 4.340 -0.001 0.000 0.273 111 L C -0.691 176.087 176.870 -0.153 0.000 1.138 111 L CA 0.592 55.297 54.840 -0.225 0.000 0.832 111 L CB 0.727 42.489 42.059 -0.495 0.000 1.124 111 L HN 0.302 nan 8.230 nan 0.000 0.454 112 E N 5.443 125.581 120.200 -0.103 0.000 2.113 112 E HA 0.251 4.601 4.350 -0.001 0.000 0.273 112 E C -0.876 175.709 176.600 -0.026 0.000 0.924 112 E CA -0.305 56.064 56.400 -0.052 0.000 0.764 112 E CB 1.948 31.623 29.700 -0.041 0.000 1.104 112 E HN 0.490 nan 8.360 nan 0.000 0.406 113 Q N 3.009 122.819 119.800 0.018 0.000 2.327 113 Q HA 0.216 4.556 4.340 -0.001 0.000 0.270 113 Q C -0.571 175.467 176.000 0.062 0.000 1.022 113 Q CA -0.447 55.396 55.803 0.067 0.000 0.773 113 Q CB 1.258 30.100 28.738 0.173 0.000 1.251 113 Q HN 0.370 nan 8.270 nan 0.000 0.457 114 Q N 0.639 120.467 119.800 0.047 0.000 2.442 114 Q HA 0.295 4.634 4.340 -0.001 0.000 0.175 114 Q C 0.402 176.434 176.000 0.054 0.000 1.096 114 Q CA 0.318 56.145 55.803 0.039 0.000 1.009 114 Q CB 0.429 29.180 28.738 0.021 0.000 2.678 114 Q HN 0.664 nan 8.270 nan 0.000 0.509 115 S N -1.797 113.928 115.700 0.043 0.000 3.330 115 S HA 0.279 4.748 4.470 -0.001 0.000 0.259 115 S C -2.357 172.268 174.600 0.041 0.000 1.095 115 S CA -0.257 57.971 58.200 0.047 0.000 0.841 115 S CB -0.248 62.975 63.200 0.039 0.000 0.890 115 S HN 0.487 nan 8.310 nan 0.000 0.446 130 D N 1.003 121.435 120.400 0.054 0.000 2.894 130 D HA 0.209 4.849 4.640 -0.001 0.000 0.273 130 D C 1.219 177.547 176.300 0.047 0.000 1.328 130 D CA 0.114 54.146 54.000 0.053 0.000 0.845 130 D CB 0.880 41.707 40.800 0.045 0.000 1.072 130 D HN 0.052 nan 8.370 nan 0.000 0.484 131 V N 0.627 120.569 119.914 0.047 0.000 2.223 131 V HA 0.048 4.167 4.120 -0.001 0.000 0.246 131 V C 1.359 177.471 176.094 0.030 0.000 1.045 131 V CA 1.511 63.833 62.300 0.037 0.000 1.004 131 V CB -0.983 30.861 31.823 0.036 0.000 0.641 131 V HN 0.560 nan 8.190 nan 0.000 0.457 132 G N -1.102 107.715 108.800 0.030 0.000 2.944 132 G HA2 0.460 4.419 3.960 -0.001 0.000 0.471 132 G HA3 0.460 4.419 3.960 -0.001 0.000 0.471 132 G C -0.599 174.302 174.900 0.001 0.000 1.388 132 G CA -0.534 44.582 45.100 0.028 0.000 1.087 132 G HN 1.040 nan 8.290 nan 0.000 0.596 133 A N 1.197 124.019 122.820 0.003 0.000 2.548 133 A HA 0.628 4.947 4.320 -0.001 0.000 0.247 133 A C 1.307 178.855 177.584 -0.059 0.000 1.067 133 A CA 1.008 53.000 52.037 -0.074 0.000 0.757 133 A CB 0.440 19.391 19.000 -0.081 0.000 0.996 133 A HN 2.209 nan 8.150 nan 0.000 0.504 134 G N 2.399 111.143 108.800 -0.093 0.000 2.390 134 G HA2 0.487 4.447 3.960 -0.001 0.000 0.270 134 G HA3 0.487 4.447 3.960 -0.001 0.000 0.270 134 G C -0.652 174.206 174.900 -0.069 0.000 1.211 134 G CA 0.016 45.073 45.100 -0.071 0.000 0.842 134 G HN 0.966 nan 8.290 nan 0.000 0.519 135 D N 0.575 120.951 120.400 -0.041 0.000 7.535 135 D HA -0.135 4.505 4.640 -0.001 0.000 0.259 135 D C 0.148 176.442 176.300 -0.010 0.000 2.071 135 D CA 0.566 54.549 54.000 -0.029 0.000 1.897 135 D CB 0.093 40.870 40.800 -0.039 0.000 0.821 135 D HN 0.440 nan 8.370 nan 0.000 0.521 136 Q N 0.484 120.289 119.800 0.008 0.000 2.658 136 Q HA 0.237 4.577 4.340 -0.001 0.000 0.367 136 Q C 0.812 176.829 176.000 0.028 0.000 1.107 136 Q CA 1.514 57.333 55.803 0.027 0.000 1.128 136 Q CB 0.503 29.252 28.738 0.019 0.000 1.099 136 Q HN 0.635 nan 8.270 nan 0.000 0.418 137 G N 1.280 110.117 108.800 0.062 0.000 2.692 137 G HA2 0.578 4.538 3.960 -0.001 0.000 0.291 137 G HA3 0.578 4.538 3.960 -0.001 0.000 0.291 137 G C -1.919 173.015 174.900 0.058 0.000 1.423 137 G CA -0.615 44.518 45.100 0.054 0.000 0.843 137 G HN 0.424 nan 8.290 nan 0.000 0.486 138 L N 0.508 121.724 121.223 -0.013 0.000 2.568 138 L HA 0.765 5.104 4.340 -0.001 0.000 0.262 138 L C -1.069 175.635 176.870 -0.277 0.000 0.980 138 L CA -0.556 54.193 54.840 -0.153 0.000 0.882 138 L CB 1.523 43.462 42.059 -0.200 0.000 1.198 138 L HN 0.463 nan 8.230 nan 0.000 0.425 139 M N 4.282 123.760 119.600 -0.203 0.000 2.367 139 M HA 0.598 5.077 4.480 -0.001 0.000 0.339 139 M C -0.857 175.262 176.300 -0.303 0.000 1.177 139 M CA 0.163 55.370 55.300 -0.154 0.000 1.068 139 M CB 1.375 34.009 32.600 0.056 0.000 1.602 139 M HN 0.319 nan 8.290 nan 0.000 0.457 140 F N -0.133 119.879 119.950 0.104 0.000 2.507 140 F HA 0.841 5.367 4.527 -0.001 0.000 0.327 140 F C 0.691 176.567 175.800 0.127 0.000 1.068 140 F CA -0.871 57.198 58.000 0.114 0.000 0.965 140 F CB 1.995 41.068 39.000 0.122 0.000 1.192 140 F HN 0.559 nan 8.300 nan 0.000 0.476 141 G N 0.806 109.790 108.800 0.307 0.000 2.638 141 G HA2 0.542 4.502 3.960 -0.001 0.000 0.302 141 G HA3 0.542 4.502 3.960 -0.001 0.000 0.302 141 G C -2.640 172.295 174.900 0.059 0.000 1.365 141 G CA -0.605 44.584 45.100 0.148 0.000 0.987 141 G HN 0.533 nan 8.290 nan 0.000 0.495 142 Y N 0.663 120.750 120.300 -0.356 0.000 2.534 142 Y HA 0.740 5.289 4.550 -0.001 0.000 0.345 142 Y C -0.619 175.113 175.900 -0.280 0.000 1.031 142 Y CA -0.504 57.309 58.100 -0.479 0.000 1.022 142 Y CB 2.415 40.291 38.460 -0.974 0.000 1.292 142 Y HN 1.091 nan 8.280 nan 0.000 0.459 143 A N 2.858 125.099 122.820 -0.965 0.000 2.577 143 A HA 0.655 4.974 4.320 -0.001 0.000 0.297 143 A C -1.447 175.696 177.584 -0.736 0.000 1.060 143 A CA -0.169 51.519 52.037 -0.582 0.000 0.697 143 A CB 1.656 20.516 19.000 -0.233 0.000 1.281 143 A HN 0.820 nan 8.150 nan 0.000 0.402 144 T N -0.134 114.164 114.554 -0.427 0.000 2.923 144 T HA 0.502 4.852 4.350 -0.001 0.000 0.311 144 T C -0.559 174.057 174.700 -0.141 0.000 1.183 144 T CA 0.224 62.141 62.100 -0.306 0.000 1.020 144 T CB 1.398 70.065 68.868 -0.335 0.000 1.165 144 T HN 0.869 nan 8.240 nan 0.000 0.482 145 D N 2.071 122.419 120.400 -0.087 0.000 2.324 145 D HA -0.033 4.606 4.640 -0.001 0.000 0.235 145 D C 1.239 177.531 176.300 -0.013 0.000 1.095 145 D CA 0.084 54.064 54.000 -0.033 0.000 0.871 145 D CB -0.072 40.720 40.800 -0.013 0.000 0.906 145 D HN 0.890 nan 8.370 nan 0.000 0.522 146 E N 0.451 120.634 120.200 -0.029 0.000 2.409 146 E HA -0.103 4.247 4.350 -0.001 0.000 0.198 146 E C 0.046 176.657 176.600 0.018 0.000 1.024 146 E CA 0.681 57.080 56.400 -0.001 0.000 0.861 146 E CB -0.395 29.297 29.700 -0.013 0.000 0.788 146 E HN 0.327 nan 8.360 nan 0.000 0.521 147 T N -2.186 112.379 114.554 0.017 0.000 2.868 147 T HA 0.174 4.524 4.350 -0.001 0.000 0.306 147 T C 0.560 175.286 174.700 0.044 0.000 1.224 147 T CA -0.506 61.620 62.100 0.043 0.000 1.012 147 T CB 1.776 70.671 68.868 0.045 0.000 1.221 147 T HN 0.149 nan 8.240 nan 0.000 0.499 148 E N 0.504 120.735 120.200 0.052 0.000 2.265 148 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 148 E C 1.082 177.715 176.600 0.056 0.000 0.996 148 E CA 1.204 57.632 56.400 0.047 0.000 0.832 148 E CB -0.281 29.443 29.700 0.041 0.000 0.756 148 E HN 0.742 nan 8.360 nan 0.000 0.491 149 E N -0.142 120.100 120.200 0.071 0.000 2.358 149 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 149 E C 0.249 176.916 176.600 0.112 0.000 1.010 149 E CA 0.742 57.201 56.400 0.098 0.000 0.856 149 E CB -0.119 29.657 29.700 0.127 0.000 0.795 149 E HN 0.346 nan 8.360 nan 0.000 0.504 150 C N 0.473 119.819 119.300 0.076 0.000 4.549 150 C HA -0.158 4.302 4.460 -0.001 0.000 0.290 150 C C -0.156 174.877 174.990 0.072 0.000 1.328 150 C CA 0.020 59.065 59.018 0.044 0.000 2.002 150 C CB -2.079 25.689 27.740 0.048 0.000 1.238 150 C HN 0.355 nan 8.230 nan 0.000 0.780 151 M N -0.896 118.768 119.600 0.106 0.000 2.572 151 M HA 0.453 4.932 4.480 -0.001 0.000 0.299 151 M C -2.520 173.817 176.300 0.062 0.000 1.205 151 M CA -2.345 53.065 55.300 0.183 0.000 0.876 151 M CB 1.439 34.214 32.600 0.292 0.000 1.728 151 M HN -0.293 nan 8.290 nan 0.000 0.458 152 P HA -0.019 nan 4.420 nan 0.000 0.262 152 P C 0.868 178.150 177.300 -0.030 0.000 1.182 152 P CA -0.049 62.910 63.100 -0.235 0.000 0.761 152 P CB 0.373 31.885 31.700 -0.313 0.000 0.795 153 L N 4.604 125.810 121.223 -0.030 0.000 2.042 153 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 153 L C 2.313 179.223 176.870 0.067 0.000 1.076 153 L CA 2.454 57.288 54.840 -0.010 0.000 0.749 153 L CB -1.556 40.410 42.059 -0.155 0.000 0.893 153 L HN 0.385 nan 8.230 nan 0.000 0.432 154 T N -1.244 113.429 114.554 0.197 0.000 2.665 154 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 154 T C 1.872 176.679 174.700 0.178 0.000 1.035 154 T CA 2.053 64.310 62.100 0.261 0.000 1.151 154 T CB -0.375 68.795 68.868 0.503 0.000 0.862 154 T HN 0.342 nan 8.240 nan 0.000 0.438 155 I N 0.556 121.227 120.570 0.168 0.000 2.500 155 I HA 0.070 4.240 4.170 -0.001 0.000 0.252 155 I C 2.270 178.381 176.117 -0.010 0.000 1.142 155 I CA 0.776 62.103 61.300 0.044 0.000 1.451 155 I CB -0.321 37.742 38.000 0.105 0.000 1.093 155 I HN 0.124 nan 8.210 nan 0.000 0.430 156 V N 0.245 120.225 119.914 0.111 0.000 2.295 156 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 156 V C 2.472 178.649 176.094 0.139 0.000 1.049 156 V CA 1.592 63.991 62.300 0.165 0.000 1.024 156 V CB -0.702 31.204 31.823 0.139 0.000 0.648 156 V HN 0.331 nan 8.190 nan 0.000 0.447 157 L N 0.356 121.637 121.223 0.097 0.000 2.046 157 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 157 L C 2.602 179.537 176.870 0.108 0.000 1.077 157 L CA 2.213 57.111 54.840 0.096 0.000 0.747 157 L CB -1.367 40.736 42.059 0.074 0.000 0.896 157 L HN 0.295 nan 8.230 nan 0.000 0.432 158 A N -1.473 121.395 122.820 0.079 0.000 1.908 158 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 158 A C 2.194 179.861 177.584 0.138 0.000 1.181 158 A CA 1.968 54.047 52.037 0.071 0.000 0.627 158 A CB -0.878 18.121 19.000 -0.003 0.000 0.818 158 A HN 0.587 nan 8.150 nan 0.000 0.445 159 H N -0.788 118.384 119.070 0.170 0.000 2.307 159 H HA -0.011 4.544 4.556 -0.001 0.000 0.303 159 H C 2.122 177.526 175.328 0.127 0.000 1.073 159 H CA 1.336 57.504 56.048 0.201 0.000 1.338 159 H CB 0.013 29.901 29.762 0.209 0.000 1.389 159 H HN 0.377 nan 8.280 nan 0.000 0.503 160 K N 0.333 120.862 120.400 0.215 0.000 2.152 160 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 160 K C 1.981 178.620 176.600 0.065 0.000 1.048 160 K CA 0.764 57.103 56.287 0.088 0.000 0.933 160 K CB -0.115 32.434 32.500 0.082 0.000 0.721 160 K HN 0.085 nan 8.250 nan 0.000 0.447 161 L N 1.714 123.004 121.223 0.112 0.000 2.017 161 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 161 L C 1.400 178.333 176.870 0.105 0.000 1.073 161 L CA 1.820 56.724 54.840 0.107 0.000 0.745 161 L CB -0.628 41.509 42.059 0.131 0.000 0.894 161 L HN 0.168 nan 8.230 nan 0.000 0.432 162 N N -2.086 116.712 118.700 0.163 0.000 2.188 162 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 162 N C 1.543 177.108 175.510 0.092 0.000 1.018 162 N CA 1.583 54.768 53.050 0.224 0.000 0.858 162 N CB -0.098 38.650 38.487 0.435 0.000 0.989 162 N HN 0.291 nan 8.380 nan 0.000 0.426 163 T N 0.440 114.901 114.554 -0.156 0.000 2.708 163 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 163 T C 1.833 176.401 174.700 -0.221 0.000 1.037 163 T CA 1.217 63.026 62.100 -0.485 0.000 1.146 163 T CB -0.190 68.387 68.868 -0.486 0.000 0.865 163 T HN 0.249 nan 8.240 nan 0.000 0.435 164 R N 0.945 121.380 120.500 -0.109 0.000 2.105 164 R HA 0.015 4.355 4.340 -0.001 0.000 0.239 164 R C 2.346 178.603 176.300 -0.073 0.000 1.135 164 R CA 1.545 57.601 56.100 -0.073 0.000 0.967 164 R CB -0.403 29.880 30.300 -0.028 0.000 0.861 164 R HN 0.375 nan 8.270 nan 0.000 0.442 165 M N -0.163 119.408 119.600 -0.047 0.000 2.159 165 M HA -0.062 4.418 4.480 -0.001 0.000 0.263 165 M C 2.373 178.617 176.300 -0.094 0.000 1.063 165 M CA 1.718 56.978 55.300 -0.066 0.000 1.110 165 M CB -0.261 32.330 32.600 -0.015 0.000 1.374 165 M HN 0.382 nan 8.290 nan 0.000 0.411 166 A N 0.364 123.147 122.820 -0.061 0.000 1.930 166 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 166 A C 1.701 179.222 177.584 -0.105 0.000 1.175 166 A CA 1.632 53.631 52.037 -0.063 0.000 0.627 166 A CB -0.503 18.501 19.000 0.007 0.000 0.815 166 A HN 0.357 nan 8.150 nan 0.000 0.443 167 D N 0.411 120.744 120.400 -0.112 0.000 2.084 167 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 167 D C 1.940 178.172 176.300 -0.114 0.000 0.990 167 D CA 1.166 55.102 54.000 -0.108 0.000 0.826 167 D CB -0.456 40.284 40.800 -0.100 0.000 0.971 167 D HN 0.433 nan 8.370 nan 0.000 0.453 168 L N 0.400 121.547 121.223 -0.127 0.000 2.191 168 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 168 L C 2.609 179.363 176.870 -0.193 0.000 1.103 168 L CA 0.783 55.531 54.840 -0.154 0.000 0.769 168 L CB -0.273 41.678 42.059 -0.179 0.000 0.908 168 L HN -0.015 nan 8.230 nan 0.000 0.438 169 R N 0.467 120.851 120.500 -0.194 0.000 2.057 169 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 169 R C 2.430 178.637 176.300 -0.155 0.000 1.136 169 R CA 1.122 57.101 56.100 -0.202 0.000 0.952 169 R CB 0.017 30.206 30.300 -0.185 0.000 0.848 169 R HN 0.257 nan 8.270 nan 0.000 0.430 170 R N -0.023 120.395 120.500 -0.135 0.000 2.189 170 R HA -0.029 4.310 4.340 -0.001 0.000 0.218 170 R C 2.317 178.560 176.300 -0.095 0.000 1.074 170 R CA 1.311 57.341 56.100 -0.117 0.000 0.991 170 R CB 0.063 30.290 30.300 -0.121 0.000 0.883 170 R HN 0.329 nan 8.270 nan 0.000 0.457 171 S N -1.228 114.415 115.700 -0.095 0.000 2.388 171 S HA 0.090 4.560 4.470 -0.001 0.000 0.223 171 S C 1.600 176.158 174.600 -0.070 0.000 1.034 171 S CA 0.840 58.995 58.200 -0.076 0.000 0.963 171 S CB 0.504 63.660 63.200 -0.074 0.000 0.827 171 S HN 0.423 nan 8.310 nan 0.000 0.481 172 G N -0.032 108.715 108.800 -0.089 0.000 2.296 172 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.188 172 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.188 172 G C 0.818 175.668 174.900 -0.082 0.000 1.000 172 G CA 0.090 45.143 45.100 -0.077 0.000 0.672 172 G HN 0.527 nan 8.290 nan 0.000 0.483 173 V N 0.809 120.669 119.914 -0.090 0.000 2.324 173 V HA -0.004 4.116 4.120 -0.001 0.000 0.250 173 V C 1.561 177.586 176.094 -0.114 0.000 1.060 173 V CA 2.047 64.299 62.300 -0.079 0.000 1.042 173 V CB -0.278 31.500 31.823 -0.076 0.000 0.650 173 V HN 0.409 nan 8.190 nan 0.000 0.450 174 L N 1.705 122.778 121.223 -0.251 0.000 2.457 174 L HA 0.286 4.626 4.340 -0.001 0.000 0.252 174 L C -1.670 174.841 176.870 -0.599 0.000 1.132 174 L CA -1.034 53.478 54.840 -0.546 0.000 0.938 174 L CB 1.734 43.304 42.059 -0.814 0.000 1.246 174 L HN 0.154 nan 8.230 nan 0.000 0.476 175 P HA -0.111 nan 4.420 nan 0.000 0.242 175 P C 0.961 178.231 177.300 -0.050 0.000 1.197 175 P CA 0.750 63.766 63.100 -0.140 0.000 0.765 175 P CB 0.074 31.769 31.700 -0.008 0.000 0.936 176 W N -1.675 119.629 121.300 0.007 0.000 3.077 176 W HA 0.266 4.926 4.660 -0.001 0.000 0.266 176 W C 0.060 176.599 176.519 0.033 0.000 1.300 176 W CA -0.600 56.760 57.345 0.025 0.000 1.586 176 W CB -1.001 28.472 29.460 0.022 0.000 1.103 176 W HN -0.232 nan 8.180 nan 0.000 0.652 177 L N 3.081 124.110 121.223 -0.323 0.000 2.455 177 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 177 L C 0.414 177.211 176.870 -0.122 0.000 1.174 177 L CA 0.157 54.830 54.840 -0.278 0.000 0.869 177 L CB 0.201 41.934 42.059 -0.543 0.000 1.130 177 L HN -0.092 nan 8.230 nan 0.000 0.474 178 R N 5.240 125.694 120.500 -0.077 0.000 2.832 178 R HA 0.397 4.736 4.340 -0.001 0.000 0.271 178 R C -1.589 174.612 176.300 -0.165 0.000 0.996 178 R CA -1.630 54.399 56.100 -0.119 0.000 0.977 178 R CB 0.924 31.174 30.300 -0.083 0.000 1.168 178 R HN 0.376 nan 8.270 nan 0.000 0.482 179 P HA -0.202 nan 4.420 nan 0.000 0.216 179 P C 0.008 177.284 177.300 -0.041 0.000 1.157 179 P CA 1.388 64.356 63.100 -0.220 0.000 0.880 179 P CB -0.046 31.321 31.700 -0.555 0.000 0.791 180 D N 0.126 120.544 120.400 0.030 0.000 2.383 180 D HA 0.262 4.901 4.640 -0.001 0.000 0.252 180 D C -0.147 176.170 176.300 0.029 0.000 1.166 180 D CA 0.214 54.295 54.000 0.136 0.000 0.879 180 D CB 0.205 41.188 40.800 0.306 0.000 1.164 180 D HN 0.101 nan 8.370 nan 0.000 0.462 181 S N 2.190 118.002 115.700 0.186 0.000 2.588 181 S HA 0.595 5.064 4.470 -0.001 0.000 0.269 181 S C -1.032 173.730 174.600 0.271 0.000 1.157 181 S CA -1.158 57.163 58.200 0.201 0.000 0.824 181 S CB 1.997 65.276 63.200 0.132 0.000 1.126 181 S HN 0.439 nan 8.310 nan 0.000 0.464 182 K N 0.406 120.964 120.400 0.262 0.000 2.501 182 K HA 0.678 4.998 4.320 -0.001 0.000 0.252 182 K C -1.649 175.060 176.600 0.181 0.000 0.934 182 K CA -0.338 56.076 56.287 0.211 0.000 0.797 182 K CB 2.257 34.893 32.500 0.227 0.000 1.270 182 K HN 0.810 nan 8.250 nan 0.000 0.431 183 T N 2.800 117.442 114.554 0.147 0.000 2.893 183 T HA 0.378 4.728 4.350 -0.001 0.000 0.293 183 T C -1.419 173.348 174.700 0.110 0.000 1.027 183 T CA -0.662 61.522 62.100 0.141 0.000 0.988 183 T CB 1.750 70.708 68.868 0.150 0.000 1.043 183 T HN 0.538 nan 8.240 nan 0.000 0.461 184 Q N 1.422 121.289 119.800 0.111 0.000 2.289 184 Q HA 0.661 5.001 4.340 -0.001 0.000 0.270 184 Q C -1.606 174.456 176.000 0.102 0.000 1.038 184 Q CA -0.777 55.082 55.803 0.093 0.000 0.812 184 Q CB 2.871 31.657 28.738 0.079 0.000 1.300 184 Q HN 0.390 nan 8.270 nan 0.000 0.427 185 V N 1.613 121.590 119.914 0.105 0.000 2.531 185 V HA 0.513 4.633 4.120 -0.001 0.000 0.301 185 V C -0.440 175.739 176.094 0.142 0.000 1.034 185 V CA -0.585 61.783 62.300 0.113 0.000 0.865 185 V CB 1.966 33.857 31.823 0.112 0.000 0.995 185 V HN 0.804 nan 8.190 nan 0.000 0.424 186 T N 4.718 119.350 114.554 0.130 0.000 2.791 186 T HA 0.706 5.056 4.350 -0.001 0.000 0.288 186 T C -0.946 173.869 174.700 0.192 0.000 0.999 186 T CA -0.337 61.856 62.100 0.155 0.000 0.952 186 T CB 1.120 70.025 68.868 0.061 0.000 0.938 186 T HN 0.354 nan 8.240 nan 0.000 0.444 187 V N 5.693 125.778 119.914 0.286 0.000 2.581 187 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 187 V C 0.130 176.413 176.094 0.316 0.000 1.041 187 V CA -0.935 61.488 62.300 0.205 0.000 0.907 187 V CB 1.927 33.764 31.823 0.023 0.000 0.994 187 V HN 0.875 nan 8.190 nan 0.000 0.442 188 Q N 2.681 122.594 119.800 0.187 0.000 2.279 188 Q HA 0.439 4.778 4.340 -0.001 0.000 0.256 188 Q C -1.417 174.659 176.000 0.126 0.000 0.937 188 Q CA -0.046 55.910 55.803 0.256 0.000 0.933 188 Q CB 1.178 30.038 28.738 0.203 0.000 1.189 188 Q HN 0.653 nan 8.270 nan 0.000 0.417 189 Y N 0.575 120.983 120.300 0.179 0.000 2.699 189 Y HA 0.700 5.250 4.550 -0.001 0.000 0.326 189 Y C -0.112 175.628 175.900 -0.267 0.000 1.141 189 Y CA -0.994 57.074 58.100 -0.054 0.000 1.246 189 Y CB 1.395 39.782 38.460 -0.123 0.000 1.426 189 Y HN 0.270 nan 8.280 nan 0.000 0.559 190 V N 0.779 120.600 119.914 -0.155 0.000 2.851 190 V HA 0.156 4.275 4.120 -0.001 0.000 0.290 190 V C -0.975 175.023 176.094 -0.161 0.000 1.330 190 V CA -1.098 61.093 62.300 -0.183 0.000 0.944 190 V CB 1.862 33.648 31.823 -0.061 0.000 1.090 190 V HN 0.708 nan 8.190 nan 0.000 0.436 191 Q N 2.012 121.704 119.800 -0.181 0.000 2.631 191 Q HA 0.419 4.759 4.340 -0.001 0.000 0.210 191 Q C -0.058 175.929 176.000 -0.022 0.000 1.094 191 Q CA 0.344 56.099 55.803 -0.081 0.000 1.055 191 Q CB 0.479 29.192 28.738 -0.042 0.000 1.261 191 Q HN 0.717 nan 8.270 nan 0.000 0.615 192 D N 0.164 120.569 120.400 0.008 0.000 2.474 192 D HA 0.062 4.701 4.640 -0.001 0.000 0.234 192 D C -1.105 175.214 176.300 0.032 0.000 1.323 192 D CA -0.278 53.733 54.000 0.018 0.000 0.915 192 D CB -0.111 40.701 40.800 0.020 0.000 1.487 192 D HN 0.614 nan 8.370 nan 0.000 0.524 193 N N 1.761 120.481 118.700 0.033 0.000 2.712 193 N HA -0.240 4.500 4.740 -0.001 0.000 0.261 193 N C 0.782 176.323 175.510 0.052 0.000 0.950 193 N CA 1.713 54.788 53.050 0.041 0.000 0.821 193 N CB -0.439 38.068 38.487 0.033 0.000 0.919 193 N HN 0.708 nan 8.380 nan 0.000 0.551 194 G N -2.533 106.306 108.800 0.065 0.000 3.979 194 G HA2 0.537 4.496 3.960 -0.001 0.000 0.113 194 G HA3 0.537 4.496 3.960 -0.001 0.000 0.113 194 G C -0.952 174.009 174.900 0.102 0.000 1.904 194 G CA 0.295 45.447 45.100 0.088 0.000 0.982 194 G HN 1.090 nan 8.290 nan 0.000 0.300 195 A N -1.362 121.499 122.820 0.068 0.000 2.574 195 A HA 0.638 4.958 4.320 -0.001 0.000 0.298 195 A C -0.017 177.591 177.584 0.039 0.000 0.987 195 A CA 0.200 52.267 52.037 0.050 0.000 0.678 195 A CB 0.088 19.107 19.000 0.032 0.000 1.296 195 A HN 1.993 nan 8.150 nan 0.000 0.420 196 V N 0.839 120.786 119.914 0.055 0.000 5.604 196 V HA -0.226 3.893 4.120 -0.001 0.000 0.305 196 V C 0.007 176.200 176.094 0.165 0.000 0.712 196 V CA 1.788 64.162 62.300 0.124 0.000 1.117 196 V CB -1.533 30.355 31.823 0.108 0.000 1.297 196 V HN 0.656 nan 8.190 nan 0.000 0.443 197 I N 7.498 128.171 120.570 0.172 0.000 2.382 197 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 197 I C -1.838 174.313 176.117 0.057 0.000 1.002 197 I CA -2.015 59.354 61.300 0.116 0.000 1.135 197 I CB 2.412 40.442 38.000 0.050 0.000 1.288 197 I HN 0.347 nan 8.210 nan 0.000 0.448 198 P HA 0.078 nan 4.420 nan 0.000 0.271 198 P C 0.299 177.496 177.300 -0.171 0.000 1.216 198 P CA -0.036 62.723 63.100 -0.569 0.000 0.771 198 P CB 2.219 33.531 31.700 -0.647 0.000 0.864 199 V N 3.293 123.110 119.914 -0.161 0.000 2.806 199 V HA 0.139 4.259 4.120 -0.001 0.000 0.239 199 V C 1.126 177.307 176.094 0.145 0.000 1.113 199 V CA 1.240 63.557 62.300 0.030 0.000 1.137 199 V CB -0.471 31.358 31.823 0.010 0.000 0.865 199 V HN 0.737 nan 8.190 nan 0.000 0.482 200 R N -1.315 119.231 120.500 0.078 0.000 2.709 200 R HA 0.517 4.857 4.340 -0.001 0.000 0.270 200 R C -1.965 174.372 176.300 0.062 0.000 1.038 200 R CA -0.749 55.436 56.100 0.142 0.000 0.872 200 R CB 1.625 31.979 30.300 0.090 0.000 1.259 200 R HN -0.169 nan 8.270 nan 0.000 0.473 201 V N 3.396 123.358 119.914 0.081 0.000 2.387 201 V HA 0.040 4.160 4.120 -0.001 0.000 0.260 201 V C 1.268 177.389 176.094 0.046 0.000 1.054 201 V CA -0.207 62.121 62.300 0.047 0.000 0.967 201 V CB 0.485 32.327 31.823 0.031 0.000 1.036 201 V HN 0.781 nan 8.190 nan 0.000 0.481 202 H N 3.798 122.868 119.070 -0.000 0.000 2.299 202 H HA -0.023 4.533 4.556 -0.001 0.000 0.302 202 H C 0.973 176.266 175.328 -0.059 0.000 1.078 202 H CA 1.939 57.985 56.048 -0.004 0.000 1.323 202 H CB 0.710 30.497 29.762 0.042 0.000 1.381 202 H HN 0.630 nan 8.280 nan 0.000 0.498 203 T N -0.523 114.144 114.554 0.189 0.000 2.889 203 T HA 0.521 4.871 4.350 -0.001 0.000 0.315 203 T C -1.405 173.301 174.700 0.010 0.000 1.291 203 T CA -0.763 61.369 62.100 0.053 0.000 1.028 203 T CB 1.020 70.009 68.868 0.201 0.000 1.235 203 T HN 0.118 nan 8.240 nan 0.000 0.491 204 I N 3.098 123.631 120.570 -0.061 0.000 2.533 204 I HA 0.610 4.780 4.170 -0.001 0.000 0.290 204 I C -0.920 175.280 176.117 0.139 0.000 1.056 204 I CA -1.135 60.184 61.300 0.031 0.000 1.057 204 I CB 2.366 40.365 38.000 -0.002 0.000 1.240 204 I HN 0.382 nan 8.210 nan 0.000 0.423 205 V N 7.213 127.230 119.914 0.172 0.000 2.444 205 V HA 0.532 4.652 4.120 -0.001 0.000 0.294 205 V C -0.488 175.719 176.094 0.188 0.000 1.022 205 V CA -0.582 61.846 62.300 0.213 0.000 0.850 205 V CB 2.276 34.206 31.823 0.179 0.000 0.992 205 V HN 0.567 nan 8.190 nan 0.000 0.426 206 I N 3.677 124.373 120.570 0.210 0.000 2.569 206 I HA 0.716 4.885 4.170 -0.001 0.000 0.290 206 I C -0.868 175.384 176.117 0.225 0.000 1.088 206 I CA 0.147 61.569 61.300 0.204 0.000 1.047 206 I CB 2.234 40.352 38.000 0.197 0.000 1.237 206 I HN 0.586 nan 8.210 nan 0.000 0.421 207 S N 6.295 122.142 115.700 0.246 0.000 2.532 207 S HA 0.697 5.166 4.470 -0.001 0.000 0.299 207 S C -1.122 173.661 174.600 0.306 0.000 1.105 207 S CA -0.574 57.817 58.200 0.319 0.000 1.018 207 S CB 2.050 65.469 63.200 0.366 0.000 1.021 207 S HN 0.547 nan 8.310 nan 0.000 0.483 208 V N 3.427 123.484 119.914 0.237 0.000 2.841 208 V HA 0.479 4.598 4.120 -0.001 0.000 0.310 208 V C -0.548 175.324 176.094 -0.370 0.000 1.090 208 V CA -0.683 61.609 62.300 -0.013 0.000 0.930 208 V CB 2.026 33.902 31.823 0.088 0.000 1.014 208 V HN 0.960 nan 8.190 nan 0.000 0.425 209 Q N 5.110 124.335 119.800 -0.957 0.000 2.454 209 Q HA 0.345 4.685 4.340 -0.001 0.000 0.247 209 Q C -0.884 174.968 176.000 -0.245 0.000 1.028 209 Q CA 0.086 55.213 55.803 -1.126 0.000 0.910 209 Q CB 0.501 28.724 28.738 -0.858 0.000 1.276 209 Q HN 0.985 nan 8.270 nan 0.000 0.489 210 H N 0.011 119.041 119.070 -0.066 0.000 2.981 210 H HA 0.381 4.937 4.556 -0.001 0.000 0.327 210 H C -1.124 174.282 175.328 0.130 0.000 1.342 210 H CA -1.126 54.997 56.048 0.125 0.000 1.123 210 H CB 0.640 30.542 29.762 0.234 0.000 1.851 210 H HN 0.529 nan 8.280 nan 0.000 0.531 211 N N 0.613 119.537 118.700 0.374 0.000 2.445 211 N HA 0.014 4.753 4.740 -0.001 0.000 0.264 211 N C 1.183 176.866 175.510 0.289 0.000 1.227 211 N CA -0.394 52.809 53.050 0.255 0.000 0.963 211 N CB 1.159 39.779 38.487 0.223 0.000 1.188 211 N HN 0.591 nan 8.380 nan 0.000 0.491 212 E N 0.418 120.729 120.200 0.185 0.000 2.047 212 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 212 E C -0.415 176.240 176.600 0.091 0.000 0.987 212 E CA 1.106 57.595 56.400 0.149 0.000 0.799 212 E CB -0.090 29.670 29.700 0.099 0.000 0.752 212 E HN 0.501 nan 8.360 nan 0.000 0.449 213 D N 1.108 121.552 120.400 0.073 0.000 2.745 213 D HA 0.070 4.709 4.640 -0.001 0.000 0.229 213 D C 0.139 176.426 176.300 -0.022 0.000 1.088 213 D CA 0.360 54.377 54.000 0.029 0.000 1.054 213 D CB -0.023 40.802 40.800 0.042 0.000 1.132 213 D HN 0.001 nan 8.370 nan 0.000 0.464 214 I N 1.196 121.708 120.570 -0.097 0.000 2.690 214 I HA -0.021 4.148 4.170 -0.001 0.000 0.286 214 I C -0.297 175.630 176.117 -0.317 0.000 1.313 214 I CA -0.208 60.928 61.300 -0.274 0.000 1.070 214 I CB 2.037 39.752 38.000 -0.475 0.000 1.323 214 I HN -0.101 nan 8.210 nan 0.000 0.432 215 T N 5.312 119.698 114.554 -0.280 0.000 2.926 215 T HA 0.134 4.483 4.350 -0.001 0.000 0.307 215 T C 1.131 175.650 174.700 -0.301 0.000 1.059 215 T CA -0.005 61.957 62.100 -0.230 0.000 1.122 215 T CB 0.562 69.335 68.868 -0.158 0.000 0.972 215 T HN 0.529 nan 8.240 nan 0.000 0.545 216 L N 3.425 124.517 121.223 -0.217 0.000 2.191 216 L HA 0.063 4.402 4.340 -0.001 0.000 0.212 216 L C 2.468 179.241 176.870 -0.161 0.000 1.103 216 L CA 1.934 56.659 54.840 -0.192 0.000 0.769 216 L CB -0.765 41.239 42.059 -0.092 0.000 0.908 216 L HN 0.903 nan 8.230 nan 0.000 0.438 217 E N -0.974 119.144 120.200 -0.138 0.000 2.107 217 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 217 E C 2.076 178.594 176.600 -0.136 0.000 0.982 217 E CA 0.885 57.221 56.400 -0.107 0.000 0.809 217 E CB -0.017 29.636 29.700 -0.079 0.000 0.756 217 E HN 0.558 nan 8.360 nan 0.000 0.459 218 A N 0.760 123.460 122.820 -0.199 0.000 1.969 218 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 218 A C 2.134 179.538 177.584 -0.300 0.000 1.169 218 A CA 1.117 53.018 52.037 -0.227 0.000 0.635 218 A CB -0.343 18.490 19.000 -0.278 0.000 0.810 218 A HN 0.243 nan 8.150 nan 0.000 0.445 219 M N -0.967 118.360 119.600 -0.456 0.000 2.077 219 M HA -0.127 4.353 4.480 -0.001 0.000 0.261 219 M C 2.342 178.592 176.300 -0.082 0.000 1.070 219 M CA 1.588 56.587 55.300 -0.501 0.000 1.125 219 M CB -0.419 31.842 32.600 -0.566 0.000 1.339 219 M HN 0.313 nan 8.290 nan 0.000 0.409 220 R N 0.090 120.546 120.500 -0.073 0.000 2.127 220 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 220 R C 2.071 178.366 176.300 -0.008 0.000 1.134 220 R CA 1.481 57.580 56.100 -0.003 0.000 0.975 220 R CB -0.386 29.908 30.300 -0.010 0.000 0.865 220 R HN 0.511 nan 8.270 nan 0.000 0.447 221 E N 0.628 120.812 120.200 -0.027 0.000 2.046 221 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 221 E C 1.968 178.583 176.600 0.025 0.000 0.982 221 E CA 0.916 57.302 56.400 -0.023 0.000 0.800 221 E CB 0.003 29.684 29.700 -0.031 0.000 0.756 221 E HN 0.349 nan 8.360 nan 0.000 0.449 222 A N 0.628 123.505 122.820 0.095 0.000 1.933 222 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 222 A C 2.023 179.704 177.584 0.162 0.000 1.175 222 A CA 0.932 53.080 52.037 0.185 0.000 0.628 222 A CB -0.437 18.823 19.000 0.433 0.000 0.814 222 A HN 0.270 nan 8.150 nan 0.000 0.444 223 L N -0.304 121.023 121.223 0.173 0.000 2.093 223 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 223 L C 2.368 179.289 176.870 0.085 0.000 1.085 223 L CA 2.202 57.131 54.840 0.149 0.000 0.755 223 L CB -0.528 41.635 42.059 0.173 0.000 0.904 223 L HN 0.481 nan 8.230 nan 0.000 0.435 224 K N -0.990 119.417 120.400 0.011 0.000 2.044 224 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 224 K C 1.940 178.514 176.600 -0.045 0.000 1.049 224 K CA 0.851 57.083 56.287 -0.092 0.000 0.945 224 K CB 0.216 32.550 32.500 -0.277 0.000 0.724 224 K HN 0.140 nan 8.250 nan 0.000 0.440 225 E N 0.663 120.850 120.200 -0.022 0.000 2.042 225 E HA -0.112 4.237 4.350 -0.001 0.000 0.189 225 E C 2.058 178.670 176.600 0.021 0.000 0.974 225 E CA 1.167 57.565 56.400 -0.004 0.000 0.806 225 E CB -0.010 29.687 29.700 -0.004 0.000 0.769 225 E HN 0.415 nan 8.360 nan 0.000 0.451 226 Q N 0.427 120.249 119.800 0.036 0.000 2.331 226 Q HA -0.021 4.319 4.340 -0.001 0.000 0.203 226 Q C 2.236 178.253 176.000 0.029 0.000 0.944 226 Q CA 1.101 56.923 55.803 0.031 0.000 0.892 226 Q CB 0.475 29.234 28.738 0.035 0.000 0.983 226 Q HN 0.218 nan 8.270 nan 0.000 0.482 227 V N -2.722 117.221 119.914 0.048 0.000 2.840 227 V HA 0.035 4.155 4.120 -0.001 0.000 0.234 227 V C 1.823 177.963 176.094 0.075 0.000 1.159 227 V CA 0.350 62.681 62.300 0.051 0.000 1.194 227 V CB -0.355 31.503 31.823 0.058 0.000 0.971 227 V HN 0.157 nan 8.190 nan 0.000 0.494 228 I N 0.764 121.397 120.570 0.105 0.000 2.113 228 I HA -0.169 4.001 4.170 -0.001 0.000 0.238 228 I C 2.740 178.934 176.117 0.130 0.000 1.070 228 I CA 2.236 63.625 61.300 0.148 0.000 1.332 228 I CB -0.394 37.749 38.000 0.239 0.000 1.044 228 I HN 0.266 nan 8.210 nan 0.000 0.402 229 K N 0.731 121.192 120.400 0.101 0.000 2.442 229 K HA -0.019 4.300 4.320 -0.001 0.000 0.198 229 K C 1.740 178.376 176.600 0.060 0.000 1.042 229 K CA 0.979 57.315 56.287 0.082 0.000 0.958 229 K CB -0.061 32.468 32.500 0.050 0.000 0.766 229 K HN 0.320 nan 8.250 nan 0.000 0.474 230 A N 0.505 123.357 122.820 0.052 0.000 2.275 230 A HA 0.031 4.351 4.320 -0.001 0.000 0.212 230 A C 1.768 179.376 177.584 0.040 0.000 1.201 230 A CA 0.500 52.559 52.037 0.036 0.000 0.843 230 A CB 0.044 19.056 19.000 0.022 0.000 0.873 230 A HN 0.169 nan 8.150 nan 0.000 0.492 231 V N -4.664 115.286 119.914 0.060 0.000 3.350 231 V HA 0.278 4.397 4.120 -0.001 0.000 0.246 231 V C 0.424 176.573 176.094 0.091 0.000 1.363 231 V CA -0.013 62.326 62.300 0.065 0.000 1.162 231 V CB -0.176 31.685 31.823 0.063 0.000 0.947 231 V HN -0.050 nan 8.190 nan 0.000 0.454 232 V N 3.747 123.728 119.914 0.112 0.000 2.408 232 V HA 0.390 4.510 4.120 -0.001 0.000 0.267 232 V C -2.169 174.016 176.094 0.150 0.000 1.047 232 V CA -1.341 61.049 62.300 0.151 0.000 0.937 232 V CB 0.372 32.293 31.823 0.164 0.000 0.999 232 V HN 0.373 nan 8.190 nan 0.000 0.472 233 P HA 0.039 nan 4.420 nan 0.000 0.262 233 P C 0.849 178.152 177.300 0.006 0.000 1.182 233 P CA 0.285 63.438 63.100 0.089 0.000 0.761 233 P CB 0.735 32.503 31.700 0.113 0.000 0.795 234 A N 4.868 127.667 122.820 -0.035 0.000 1.958 234 A HA -0.297 4.022 4.320 -0.001 0.000 0.221 234 A C 2.084 179.598 177.584 -0.117 0.000 1.178 234 A CA 1.995 54.005 52.037 -0.045 0.000 0.642 234 A CB -1.056 17.918 19.000 -0.043 0.000 0.816 234 A HN 0.607 nan 8.150 nan 0.000 0.453 235 K N -1.704 118.531 120.400 -0.274 0.000 2.160 235 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 235 K C 1.533 177.889 176.600 -0.407 0.000 1.047 235 K CA 2.039 58.073 56.287 -0.421 0.000 0.930 235 K CB -0.281 31.804 32.500 -0.692 0.000 0.720 235 K HN 0.632 nan 8.250 nan 0.000 0.450 236 Y N 0.374 120.674 120.300 -0.001 0.000 2.503 236 Y HA 0.179 4.728 4.550 -0.001 0.000 0.278 236 Y C 0.731 176.633 175.900 0.002 0.000 1.111 236 Y CA -0.133 57.962 58.100 -0.007 0.000 1.270 236 Y CB 0.044 38.498 38.460 -0.010 0.000 1.063 236 Y HN -0.122 nan 8.280 nan 0.000 0.548 237 L N 1.337 122.635 121.223 0.125 0.000 2.416 237 L HA 0.159 4.498 4.340 -0.001 0.000 0.272 237 L C -0.281 176.631 176.870 0.070 0.000 1.161 237 L CA 0.249 55.155 54.840 0.109 0.000 0.845 237 L CB 0.684 42.824 42.059 0.134 0.000 1.119 237 L HN 0.148 nan 8.230 nan 0.000 0.464 238 D N 0.024 120.462 120.400 0.063 0.000 2.654 238 D HA 0.161 4.800 4.640 -0.001 0.000 0.255 238 D C 0.355 176.689 176.300 0.056 0.000 1.101 238 D CA -0.520 53.502 54.000 0.037 0.000 1.116 238 D CB 1.534 42.334 40.800 0.001 0.000 1.348 238 D HN 0.438 nan 8.370 nan 0.000 0.609 239 E N -0.630 119.589 120.200 0.032 0.000 2.447 239 E HA -0.003 4.347 4.350 -0.001 0.000 0.195 239 E C -0.087 176.530 176.600 0.028 0.000 1.028 239 E CA 0.406 56.829 56.400 0.038 0.000 0.876 239 E CB 0.386 30.097 29.700 0.020 0.000 0.885 239 E HN 0.360 nan 8.360 nan 0.000 0.500 240 D N -0.111 120.287 120.400 -0.003 0.000 2.417 240 D HA 0.016 4.655 4.640 -0.001 0.000 0.207 240 D C 0.104 176.350 176.300 -0.089 0.000 1.075 240 D CA 0.188 54.163 54.000 -0.043 0.000 0.851 240 D CB 0.442 41.197 40.800 -0.075 0.000 0.976 240 D HN -0.102 nan 8.370 nan 0.000 0.505 241 T N 2.198 116.703 114.554 -0.082 0.000 2.849 241 T HA 0.024 4.373 4.350 -0.001 0.000 0.289 241 T C 0.886 175.434 174.700 -0.254 0.000 1.010 241 T CA 0.372 62.355 62.100 -0.195 0.000 1.161 241 T CB 0.425 69.163 68.868 -0.218 0.000 0.989 241 T HN 0.008 nan 8.240 nan 0.000 0.523 242 I N 3.935 124.339 120.570 -0.276 0.000 2.371 242 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 242 I C -0.471 175.403 176.117 -0.404 0.000 1.028 242 I CA -0.603 60.555 61.300 -0.236 0.000 1.345 242 I CB 0.538 38.469 38.000 -0.115 0.000 1.407 242 I HN 0.567 nan 8.210 nan 0.000 0.501 243 Y N 4.440 124.610 120.300 -0.216 0.000 2.352 243 Y HA 0.421 4.970 4.550 -0.001 0.000 0.339 243 Y C 0.065 175.791 175.900 -0.291 0.000 0.992 243 Y CA -0.670 57.337 58.100 -0.155 0.000 1.100 243 Y CB 1.150 39.581 38.460 -0.049 0.000 1.192 243 Y HN 0.419 nan 8.280 nan 0.000 0.458 244 H N 5.209 124.407 119.070 0.213 0.000 2.675 244 H HA 0.346 4.902 4.556 -0.001 0.000 0.258 244 H C -1.221 174.205 175.328 0.162 0.000 1.271 244 H CA -0.460 55.681 56.048 0.155 0.000 1.462 244 H CB 0.559 30.390 29.762 0.114 0.000 1.467 244 H HN 0.581 nan 8.280 nan 0.000 0.501 245 L N 3.001 124.372 121.223 0.247 0.000 2.257 245 L HA 0.217 4.556 4.340 -0.001 0.000 0.290 245 L C 0.271 177.249 176.870 0.181 0.000 1.044 245 L CA -0.752 54.211 54.840 0.204 0.000 0.810 245 L CB 0.969 43.123 42.059 0.159 0.000 1.193 245 L HN 0.376 nan 8.230 nan 0.000 0.425 246 Q N 0.910 120.831 119.800 0.202 0.000 2.453 246 Q HA -0.168 4.172 4.340 -0.001 0.000 0.330 246 Q C -1.940 174.160 176.000 0.168 0.000 1.417 246 Q CA 0.190 56.116 55.803 0.204 0.000 0.902 246 Q CB -1.259 27.582 28.738 0.173 0.000 1.154 246 Q HN 0.592 nan 8.270 nan 0.000 0.395 247 P HA -0.098 nan 4.420 nan 0.000 0.215 247 P C 0.836 178.189 177.300 0.088 0.000 1.153 247 P CA 1.263 64.436 63.100 0.121 0.000 0.853 247 P CB 0.142 31.890 31.700 0.081 0.000 0.788 248 S N -1.009 114.744 115.700 0.089 0.000 2.803 248 S HA 0.360 4.829 4.470 -0.001 0.000 0.228 248 S C 1.323 175.975 174.600 0.087 0.000 0.953 248 S CA 0.437 58.675 58.200 0.064 0.000 0.983 248 S CB -1.036 62.185 63.200 0.035 0.000 0.784 248 S HN 0.410 nan 8.310 nan 0.000 0.498 249 G N 2.545 111.410 108.800 0.108 0.000 2.557 249 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.292 249 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.292 249 G C -0.218 174.799 174.900 0.194 0.000 1.162 249 G CA -0.396 44.774 45.100 0.116 0.000 0.964 249 G HN 0.423 nan 8.290 nan 0.000 0.541 250 R N 0.046 120.671 120.500 0.209 0.000 2.500 250 R HA 0.621 4.961 4.340 -0.001 0.000 0.275 250 R C -0.783 175.714 176.300 0.329 0.000 1.051 250 R CA -0.377 55.938 56.100 0.358 0.000 1.088 250 R CB 1.066 31.534 30.300 0.280 0.000 1.063 250 R HN 0.656 nan 8.270 nan 0.000 0.511 251 F N 2.181 122.164 119.950 0.056 0.000 2.824 251 F HA 0.176 4.703 4.527 -0.001 0.000 0.368 251 F C -0.248 175.218 175.800 -0.556 0.000 1.398 251 F CA -0.848 57.071 58.000 -0.135 0.000 1.142 251 F CB -0.316 38.703 39.000 0.032 0.000 1.997 251 F HN 0.174 nan 8.300 nan 0.000 0.598 252 V N 2.379 122.213 119.914 -0.133 0.000 2.365 252 V HA -0.057 4.063 4.120 -0.001 0.000 0.232 252 V C 2.003 178.116 176.094 0.032 0.000 1.065 252 V CA 0.716 62.893 62.300 -0.206 0.000 1.054 252 V CB -0.126 31.677 31.823 -0.033 0.000 0.685 252 V HN 0.349 nan 8.190 nan 0.000 0.480 253 I N 1.749 122.370 120.570 0.085 0.000 3.646 253 I HA 0.092 4.262 4.170 -0.001 0.000 0.301 253 I C 2.228 178.436 176.117 0.153 0.000 1.276 253 I CA 0.925 62.288 61.300 0.106 0.000 1.254 253 I CB -2.055 35.986 38.000 0.067 0.000 1.020 253 I HN 0.380 nan 8.210 nan 0.000 0.473 254 G N 1.626 110.580 108.800 0.256 0.000 2.679 254 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.217 254 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.217 254 G C 1.120 176.195 174.900 0.293 0.000 1.267 254 G CA 1.025 46.288 45.100 0.272 0.000 0.799 254 G HN 0.562 nan 8.290 nan 0.000 0.606 255 G N -0.019 109.055 108.800 0.458 0.000 2.682 255 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.256 255 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.256 255 G C -2.354 172.699 174.900 0.256 0.000 1.333 255 G CA 0.118 45.438 45.100 0.365 0.000 0.904 255 G HN 0.715 nan 8.290 nan 0.000 0.569 256 P HA 0.277 nan 4.420 nan 0.000 0.266 256 P C 0.069 177.433 177.300 0.106 0.000 1.586 256 P CA 0.244 63.407 63.100 0.105 0.000 1.088 256 P CB 1.486 33.196 31.700 0.016 0.000 1.584 257 Q N 2.289 122.110 119.800 0.034 0.000 2.125 257 Q HA 0.180 4.519 4.340 -0.001 0.000 0.164 257 Q C 1.228 177.209 176.000 -0.033 0.000 0.559 257 Q CA 1.066 56.866 55.803 -0.004 0.000 0.782 257 Q CB -0.448 28.279 28.738 -0.018 0.000 1.078 257 Q HN 0.451 nan 8.270 nan 0.000 0.431 258 G N 3.354 112.122 108.800 -0.054 0.000 2.450 258 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.302 258 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.302 258 G C -0.122 174.747 174.900 -0.052 0.000 0.957 258 G CA 1.463 46.519 45.100 -0.074 0.000 1.005 258 G HN 0.629 nan 8.290 nan 0.000 0.514 259 D N -2.539 117.835 120.400 -0.042 0.000 2.382 259 D HA -0.149 4.491 4.640 -0.001 0.000 0.163 259 D C 0.918 177.203 176.300 -0.024 0.000 1.469 259 D CA 3.137 57.117 54.000 -0.032 0.000 1.338 259 D CB -1.434 39.348 40.800 -0.031 0.000 1.241 259 D HN 2.049 nan 8.370 nan 0.000 0.441 260 A N -1.348 121.460 122.820 -0.020 0.000 2.592 260 A HA 0.607 4.926 4.320 -0.001 0.000 0.300 260 A C -0.308 177.273 177.584 -0.005 0.000 0.994 260 A CA -0.173 51.860 52.037 -0.006 0.000 0.707 260 A CB 0.772 19.769 19.000 -0.005 0.000 1.273 260 A HN 0.622 nan 8.150 nan 0.000 0.413 261 G N -0.117 108.691 108.800 0.013 0.000 2.415 261 G HA2 0.699 4.659 3.960 -0.001 0.000 0.327 261 G HA3 0.699 4.659 3.960 -0.001 0.000 0.327 261 G C -0.987 173.929 174.900 0.026 0.000 1.182 261 G CA -0.519 44.591 45.100 0.016 0.000 0.924 261 G HN 1.375 nan 8.290 nan 0.000 0.470 262 V N 0.442 120.376 119.914 0.033 0.000 3.078 262 V HA 0.570 4.690 4.120 -0.001 0.000 0.311 262 V C 0.086 176.196 176.094 0.027 0.000 1.138 262 V CA -0.801 61.513 62.300 0.023 0.000 1.007 262 V CB 2.498 34.329 31.823 0.012 0.000 1.045 262 V HN 0.803 nan 8.190 nan 0.000 0.432 263 T N 1.649 116.211 114.554 0.012 0.000 2.845 263 T HA 0.523 4.872 4.350 -0.001 0.000 0.288 263 T C 0.942 175.635 174.700 -0.011 0.000 0.980 263 T CA 0.708 62.814 62.100 0.009 0.000 1.071 263 T CB 1.092 69.963 68.868 0.005 0.000 0.941 263 T HN 1.634 nan 8.240 nan 0.000 0.487 264 G N 2.247 111.035 108.800 -0.019 0.000 2.153 264 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 264 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 264 G C 0.863 175.720 174.900 -0.073 0.000 0.994 264 G CA 0.188 45.251 45.100 -0.061 0.000 0.698 264 G HN 0.650 nan 8.290 nan 0.000 0.521 265 R N -0.504 119.973 120.500 -0.039 0.000 2.334 265 R HA 0.170 4.509 4.340 -0.001 0.000 0.216 265 R C 0.678 176.951 176.300 -0.045 0.000 0.905 265 R CA 0.247 56.324 56.100 -0.038 0.000 1.064 265 R CB 0.115 30.415 30.300 -0.001 0.000 1.046 265 R HN 0.126 nan 8.270 nan 0.000 0.508 266 K N 1.004 121.372 120.400 -0.053 0.000 3.174 266 K HA 0.209 4.528 4.320 -0.001 0.000 0.207 266 K C 0.859 177.402 176.600 -0.095 0.000 1.190 266 K CA -0.158 56.094 56.287 -0.059 0.000 1.054 266 K CB 0.153 32.631 32.500 -0.037 0.000 1.154 266 K HN -0.048 nan 8.250 nan 0.000 0.495 267 I N 0.872 121.339 120.570 -0.171 0.000 2.264 267 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 267 I C 1.346 177.322 176.117 -0.236 0.000 1.111 267 I CA 1.191 62.314 61.300 -0.296 0.000 1.382 267 I CB -0.229 37.489 38.000 -0.470 0.000 1.060 267 I HN 0.325 nan 8.210 nan 0.000 0.418 268 I N 0.311 120.793 120.570 -0.147 0.000 2.584 268 I HA -0.102 4.068 4.170 -0.001 0.000 0.255 268 I C 2.555 178.719 176.117 0.079 0.000 1.145 268 I CA 0.979 62.270 61.300 -0.014 0.000 1.462 268 I CB -1.249 36.742 38.000 -0.014 0.000 1.102 268 I HN 0.127 nan 8.210 nan 0.000 0.433 269 V N -1.743 118.208 119.914 0.061 0.000 3.217 269 V HA -0.038 4.081 4.120 -0.001 0.000 0.264 269 V C 1.544 177.785 176.094 0.246 0.000 1.135 269 V CA 1.423 63.809 62.300 0.143 0.000 1.142 269 V CB -0.622 31.266 31.823 0.108 0.000 0.754 269 V HN 0.149 nan 8.190 nan 0.000 0.484 270 D N 1.087 121.569 120.400 0.136 0.000 2.348 270 D HA 0.065 4.705 4.640 -0.001 0.000 0.211 270 D C 1.780 178.109 176.300 0.049 0.000 0.998 270 D CA 1.418 55.502 54.000 0.139 0.000 0.873 270 D CB 0.599 41.391 40.800 -0.015 0.000 0.925 270 D HN 0.810 nan 8.370 nan 0.000 0.524 271 T N -2.259 112.356 114.554 0.102 0.000 2.709 271 T HA 0.073 4.423 4.350 -0.001 0.000 0.174 271 T C 1.045 175.754 174.700 0.015 0.000 0.774 271 T CA -0.167 61.963 62.100 0.050 0.000 1.309 271 T CB -0.287 68.730 68.868 0.247 0.000 2.586 271 T HN -0.101 nan 8.240 nan 0.000 0.401 272 Y N 1.273 121.857 120.300 0.475 0.000 2.584 272 Y HA 0.567 5.116 4.550 -0.001 0.000 0.254 272 Y C 1.709 177.786 175.900 0.294 0.000 1.177 272 Y CA -0.590 57.737 58.100 0.378 0.000 1.216 272 Y CB 0.089 38.721 38.460 0.286 0.000 1.172 272 Y HN 0.866 nan 8.280 nan 0.000 0.529 273 G N 0.451 109.453 108.800 0.338 0.000 2.221 273 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.265 273 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.265 273 G C 1.064 176.172 174.900 0.346 0.000 1.041 273 G CA 0.372 45.644 45.100 0.286 0.000 0.807 273 G HN 1.206 nan 8.290 nan 0.000 0.502 274 G N -2.398 106.576 108.800 0.291 0.000 2.149 274 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.235 274 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.235 274 G C 0.920 175.939 174.900 0.198 0.000 1.018 274 G CA 1.012 46.245 45.100 0.222 0.000 0.728 274 G HN 0.951 nan 8.290 nan 0.000 0.508 275 W N 0.081 121.346 121.300 -0.058 0.000 2.699 275 W HA 0.303 4.963 4.660 -0.000 0.000 0.265 275 W C 1.615 177.717 176.519 -0.694 0.000 1.210 275 W CA 1.421 58.492 57.345 -0.457 0.000 1.414 275 W CB -0.076 28.991 29.460 -0.655 0.000 1.043 275 W HN 0.314 nan 8.180 nan 0.000 0.599 276 G N 0.584 109.173 108.800 -0.352 0.000 3.287 276 G HA2 0.400 4.360 3.960 -0.001 0.000 0.172 276 G HA3 0.400 4.360 3.960 -0.001 0.000 0.172 276 G C -0.802 173.944 174.900 -0.258 0.000 1.922 276 G CA 0.713 45.530 45.100 -0.471 0.000 0.952 276 G HN 0.153 nan 8.290 nan 0.000 0.520 277 A N -1.988 120.675 122.820 -0.262 0.000 2.594 277 A HA 0.693 5.012 4.320 -0.001 0.000 0.295 277 A C -1.667 175.772 177.584 -0.242 0.000 1.071 277 A CA -0.450 51.255 52.037 -0.554 0.000 0.685 277 A CB 1.375 19.448 19.000 -1.545 0.000 1.285 277 A HN 0.820 nan 8.150 nan 0.000 0.405 278 H N -0.068 118.920 119.070 -0.137 0.000 2.877 278 H HA 0.473 5.029 4.556 -0.001 0.000 0.347 278 H C 1.025 176.484 175.328 0.218 0.000 1.042 278 H CA 0.139 56.286 56.048 0.166 0.000 1.276 278 H CB 1.919 31.741 29.762 0.100 0.000 1.681 278 H HN 0.837 nan 8.280 nan 0.000 0.521 279 G N 1.940 111.050 108.800 0.517 0.000 2.650 279 G HA2 0.239 4.198 3.960 -0.001 0.000 0.214 279 G HA3 0.239 4.198 3.960 -0.001 0.000 0.214 279 G C 1.148 176.211 174.900 0.273 0.000 1.136 279 G CA 0.487 45.809 45.100 0.370 0.000 0.789 279 G HN 1.072 nan 8.290 nan 0.000 0.536 280 G N -1.520 107.532 108.800 0.420 0.000 2.184 280 G HA2 0.008 3.968 3.960 -0.001 0.000 0.206 280 G HA3 0.008 3.968 3.960 -0.001 0.000 0.206 280 G C 0.685 175.620 174.900 0.058 0.000 0.995 280 G CA 0.155 45.328 45.100 0.122 0.000 0.651 280 G HN 1.054 nan 8.290 nan 0.000 0.511 281 G N 0.554 109.429 108.800 0.124 0.000 2.378 281 G HA2 0.683 4.642 3.960 -0.001 0.000 0.255 281 G HA3 0.683 4.642 3.960 -0.001 0.000 0.255 281 G C 0.411 175.222 174.900 -0.148 0.000 1.270 281 G CA 0.950 46.048 45.100 -0.002 0.000 0.876 281 G HN 1.473 nan 8.290 nan 0.000 0.521 282 A N 1.872 124.580 122.820 -0.187 0.000 2.316 282 A HA 0.740 5.060 4.320 -0.001 0.000 0.284 282 A C 0.327 177.779 177.584 -0.220 0.000 1.115 282 A CA -0.532 51.330 52.037 -0.293 0.000 0.812 282 A CB 0.675 19.577 19.000 -0.162 0.000 1.064 282 A HN 0.531 nan 8.150 nan 0.000 0.489 283 F N 0.950 120.818 119.950 -0.137 0.000 2.202 283 F HA 0.109 4.636 4.527 -0.001 0.000 0.279 283 F C 1.716 177.457 175.800 -0.098 0.000 1.077 283 F CA 0.209 58.107 58.000 -0.171 0.000 1.193 283 F CB -1.208 37.636 39.000 -0.260 0.000 1.090 283 F HN 0.391 nan 8.300 nan 0.000 0.516 284 S N 0.285 116.112 115.700 0.211 0.000 2.702 284 S HA 0.297 4.766 4.470 -0.001 0.000 0.314 284 S C 1.246 175.861 174.600 0.025 0.000 1.244 284 S CA 0.965 59.240 58.200 0.125 0.000 1.058 284 S CB -0.321 62.957 63.200 0.130 0.000 0.783 284 S HN 0.838 nan 8.310 nan 0.000 0.503 285 G N 3.039 111.832 108.800 -0.012 0.000 2.213 285 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.236 285 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.236 285 G C -0.218 174.624 174.900 -0.098 0.000 0.991 285 G CA -0.065 45.009 45.100 -0.044 0.000 0.629 285 G HN 0.613 nan 8.290 nan 0.000 0.517 286 K N 1.604 121.926 120.400 -0.131 0.000 2.182 286 K HA 0.516 4.836 4.320 -0.001 0.000 0.262 286 K C -0.144 176.282 176.600 -0.291 0.000 0.957 286 K CA -0.422 55.757 56.287 -0.179 0.000 0.842 286 K CB 1.528 33.942 32.500 -0.143 0.000 1.099 286 K HN 0.377 nan 8.250 nan 0.000 0.438 287 D N 0.696 120.917 120.400 -0.298 0.000 2.414 287 D HA -0.105 4.535 4.640 -0.001 0.000 0.259 287 D C 0.965 177.041 176.300 -0.374 0.000 1.269 287 D CA -0.140 53.640 54.000 -0.367 0.000 1.028 287 D CB 0.107 40.669 40.800 -0.396 0.000 1.093 287 D HN 0.624 nan 8.370 nan 0.000 0.545 288 Y N -2.913 117.295 120.300 -0.153 0.000 2.639 288 Y HA 0.011 4.560 4.550 -0.001 0.000 0.297 288 Y C 1.763 177.611 175.900 -0.088 0.000 1.151 288 Y CA 0.888 58.940 58.100 -0.079 0.000 1.335 288 Y CB -1.323 37.181 38.460 0.073 0.000 0.994 288 Y HN 0.311 nan 8.280 nan 0.000 0.548 289 T N -3.059 111.202 114.554 -0.488 0.000 3.088 289 T HA 0.094 4.444 4.350 -0.001 0.000 0.259 289 T C 0.414 174.993 174.700 -0.203 0.000 1.122 289 T CA -0.047 61.883 62.100 -0.282 0.000 1.095 289 T CB -0.114 68.560 68.868 -0.323 0.000 0.930 289 T HN -0.002 nan 8.240 nan 0.000 0.508 290 K N 2.743 123.012 120.400 -0.219 0.000 2.316 290 K HA 0.339 4.659 4.320 -0.001 0.000 0.289 290 K C 1.302 177.786 176.600 -0.194 0.000 1.070 290 K CA -0.362 55.814 56.287 -0.185 0.000 0.928 290 K CB 1.160 33.557 32.500 -0.171 0.000 1.039 290 K HN 0.099 nan 8.250 nan 0.000 0.480 291 V N -0.309 119.480 119.914 -0.209 0.000 2.688 291 V HA -0.260 3.860 4.120 -0.001 0.000 0.256 291 V C 1.144 177.125 176.094 -0.188 0.000 1.084 291 V CA 1.607 63.746 62.300 -0.268 0.000 1.103 291 V CB -0.290 31.295 31.823 -0.397 0.000 0.688 291 V HN 0.588 nan 8.190 nan 0.000 0.480 292 D N 0.292 120.619 120.400 -0.122 0.000 2.182 292 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 292 D C 2.233 178.544 176.300 0.020 0.000 0.986 292 D CA 1.838 55.824 54.000 -0.024 0.000 0.847 292 D CB -0.002 40.793 40.800 -0.008 0.000 0.942 292 D HN 0.579 nan 8.370 nan 0.000 0.467 293 R N -0.091 120.292 120.500 -0.195 0.000 2.039 293 R HA 0.047 4.386 4.340 -0.001 0.000 0.218 293 R C 2.424 178.155 176.300 -0.949 0.000 1.220 293 R CA 0.694 56.415 56.100 -0.631 0.000 0.993 293 R CB -0.022 29.922 30.300 -0.594 0.000 0.881 293 R HN -0.095 nan 8.270 nan 0.000 0.450 294 S N 1.020 116.384 115.700 -0.561 0.000 2.369 294 S HA -0.260 4.210 4.470 -0.001 0.000 0.225 294 S C 2.030 176.514 174.600 -0.195 0.000 1.043 294 S CA 1.713 59.715 58.200 -0.329 0.000 1.074 294 S CB -0.535 62.593 63.200 -0.120 0.000 0.962 294 S HN 0.568 nan 8.310 nan 0.000 0.433 295 A N 1.275 124.005 122.820 -0.150 0.000 1.972 295 A HA 0.103 4.422 4.320 -0.001 0.000 0.219 295 A C 2.320 179.933 177.584 0.048 0.000 1.169 295 A CA 1.770 53.809 52.037 0.002 0.000 0.635 295 A CB -0.991 17.995 19.000 -0.023 0.000 0.810 295 A HN 0.547 nan 8.150 nan 0.000 0.446 296 A N -1.224 121.576 122.820 -0.033 0.000 1.898 296 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 296 A C 2.083 179.746 177.584 0.131 0.000 1.181 296 A CA 1.448 53.540 52.037 0.092 0.000 0.620 296 A CB -0.692 18.425 19.000 0.196 0.000 0.819 296 A HN 0.525 nan 8.150 nan 0.000 0.442 297 Y N -0.140 120.048 120.300 -0.187 0.000 2.145 297 Y HA -0.076 4.474 4.550 -0.001 0.000 0.286 297 Y C 3.014 178.906 175.900 -0.013 0.000 1.145 297 Y CA 0.265 58.160 58.100 -0.340 0.000 1.148 297 Y CB -1.361 36.634 38.460 -0.775 0.000 0.981 297 Y HN 0.337 nan 8.280 nan 0.000 0.507 298 A N 0.170 123.129 122.820 0.233 0.000 1.908 298 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 298 A C 2.541 180.264 177.584 0.232 0.000 1.181 298 A CA 2.155 54.389 52.037 0.328 0.000 0.627 298 A CB -1.153 18.016 19.000 0.281 0.000 0.818 298 A HN 0.379 nan 8.150 nan 0.000 0.445 299 A N -0.196 122.704 122.820 0.133 0.000 1.933 299 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 299 A C 2.161 179.772 177.584 0.045 0.000 1.175 299 A CA 2.101 54.170 52.037 0.053 0.000 0.628 299 A CB -0.407 18.640 19.000 0.078 0.000 0.814 299 A HN 0.519 nan 8.150 nan 0.000 0.444 300 R N -1.251 119.288 120.500 0.064 0.000 2.075 300 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 300 R C 1.765 178.183 176.300 0.197 0.000 1.126 300 R CA 1.816 57.934 56.100 0.029 0.000 0.963 300 R CB -0.975 29.188 30.300 -0.229 0.000 0.858 300 R HN 0.609 nan 8.270 nan 0.000 0.435 301 W N 1.164 122.505 121.300 0.069 0.000 2.311 301 W HA -0.256 4.404 4.660 -0.001 0.000 0.326 301 W C 2.105 178.597 176.519 -0.045 0.000 1.239 301 W CA 2.785 60.187 57.345 0.096 0.000 1.258 301 W CB -1.105 28.440 29.460 0.141 0.000 1.165 301 W HN 0.096 nan 8.180 nan 0.000 0.466 302 V N 0.321 120.039 119.914 -0.327 0.000 2.407 302 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 302 V C 2.112 178.053 176.094 -0.254 0.000 1.055 302 V CA 2.580 64.459 62.300 -0.702 0.000 1.049 302 V CB -1.787 29.440 31.823 -0.994 0.000 0.662 302 V HN 0.241 nan 8.190 nan 0.000 0.455 303 A N 0.574 123.315 122.820 -0.131 0.000 1.858 303 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 303 A C 2.427 179.980 177.584 -0.051 0.000 1.190 303 A CA 2.279 54.263 52.037 -0.089 0.000 0.617 303 A CB -0.723 18.233 19.000 -0.074 0.000 0.827 303 A HN 0.626 nan 8.150 nan 0.000 0.443 304 K N -0.222 120.191 120.400 0.022 0.000 2.097 304 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 304 K C 2.224 178.862 176.600 0.063 0.000 1.049 304 K CA 1.552 57.880 56.287 0.069 0.000 0.933 304 K CB -0.159 32.444 32.500 0.172 0.000 0.717 304 K HN 0.446 nan 8.250 nan 0.000 0.442 305 S N 0.993 116.726 115.700 0.055 0.000 2.368 305 S HA -0.122 4.348 4.470 -0.001 0.000 0.225 305 S C 1.751 176.379 174.600 0.047 0.000 1.030 305 S CA 0.961 59.202 58.200 0.068 0.000 0.999 305 S CB -0.215 63.045 63.200 0.100 0.000 0.844 305 S HN 0.135 nan 8.310 nan 0.000 0.459 306 L N 1.728 122.953 121.223 0.004 0.000 1.989 306 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 306 L C 2.676 179.536 176.870 -0.017 0.000 1.071 306 L CA 1.656 56.479 54.840 -0.028 0.000 0.749 306 L CB -1.317 40.701 42.059 -0.068 0.000 0.890 306 L HN 0.386 nan 8.230 nan 0.000 0.431 307 V N -2.967 116.935 119.914 -0.021 0.000 2.427 307 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 307 V C 2.572 178.678 176.094 0.020 0.000 1.051 307 V CA 1.662 63.954 62.300 -0.013 0.000 1.048 307 V CB -0.706 31.093 31.823 -0.040 0.000 0.666 307 V HN 0.270 nan 8.190 nan 0.000 0.456 308 K N 1.581 122.002 120.400 0.036 0.000 2.097 308 K HA 0.166 4.486 4.320 -0.001 0.000 0.206 308 K C 1.974 178.619 176.600 0.075 0.000 1.049 308 K CA 1.549 57.869 56.287 0.055 0.000 0.933 308 K CB -0.864 31.677 32.500 0.069 0.000 0.717 308 K HN 0.651 nan 8.250 nan 0.000 0.442 309 A N -0.668 122.210 122.820 0.096 0.000 2.276 309 A HA 0.288 4.607 4.320 -0.001 0.000 0.212 309 A C 1.318 179.025 177.584 0.205 0.000 1.230 309 A CA 0.732 52.876 52.037 0.179 0.000 0.844 309 A CB -0.815 18.332 19.000 0.244 0.000 0.860 309 A HN 0.409 nan 8.150 nan 0.000 0.486 310 G N -0.776 108.091 108.800 0.111 0.000 2.196 310 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.268 310 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.268 310 G C 0.798 175.743 174.900 0.075 0.000 0.975 310 G CA 0.676 45.834 45.100 0.097 0.000 0.648 310 G HN 0.545 nan 8.290 nan 0.000 0.538 311 L N -0.079 121.160 121.223 0.028 0.000 2.622 311 L HA 0.236 4.575 4.340 -0.001 0.000 0.233 311 L C 1.503 178.346 176.870 -0.046 0.000 1.156 311 L CA 0.836 55.638 54.840 -0.065 0.000 0.866 311 L CB -0.583 41.350 42.059 -0.210 0.000 0.980 311 L HN 0.877 nan 8.230 nan 0.000 0.448 312 C N -4.786 114.504 119.300 -0.017 0.000 3.045 312 C HA 0.246 4.705 4.460 -0.001 0.000 0.338 312 C C 0.749 175.737 174.990 -0.003 0.000 1.267 312 C CA -1.219 57.794 59.018 -0.008 0.000 1.177 312 C CB 1.510 29.237 27.740 -0.022 0.000 1.380 312 C HN 0.211 nan 8.230 nan 0.000 0.469 313 R N 0.025 120.531 120.500 0.010 0.000 2.308 313 R HA 0.329 4.669 4.340 -0.001 0.000 0.202 313 R C 0.537 176.819 176.300 -0.030 0.000 0.898 313 R CA 0.187 56.286 56.100 -0.001 0.000 1.046 313 R CB 0.434 30.744 30.300 0.017 0.000 1.026 313 R HN 0.712 nan 8.270 nan 0.000 0.512 314 R N 0.798 121.294 120.500 -0.006 0.000 2.572 314 R HA 0.216 4.555 4.340 -0.001 0.000 0.273 314 R C -1.823 174.524 176.300 0.078 0.000 1.168 314 R CA -0.356 55.723 56.100 -0.036 0.000 1.021 314 R CB 1.637 31.958 30.300 0.035 0.000 1.249 314 R HN -0.057 nan 8.270 nan 0.000 0.423 315 V N 2.067 121.929 119.914 -0.087 0.000 2.962 315 V HA 0.634 4.753 4.120 -0.001 0.000 0.313 315 V C -1.032 175.090 176.094 0.047 0.000 1.099 315 V CA -1.093 61.207 62.300 0.000 0.000 0.971 315 V CB 2.272 34.055 31.823 -0.067 0.000 1.028 315 V HN 0.599 nan 8.190 nan 0.000 0.430 316 L N 3.983 125.319 121.223 0.187 0.000 2.462 316 L HA 0.543 4.882 4.340 -0.001 0.000 0.255 316 L C -0.586 176.439 176.870 0.258 0.000 1.076 316 L CA -0.319 54.713 54.840 0.320 0.000 0.920 316 L CB 1.251 43.569 42.059 0.433 0.000 1.214 316 L HN 0.780 nan 8.230 nan 0.000 0.472 317 V N 5.503 125.498 119.914 0.135 0.000 2.530 317 V HA 0.337 4.456 4.120 -0.001 0.000 0.282 317 V C -0.179 175.995 176.094 0.135 0.000 1.048 317 V CA -0.092 62.234 62.300 0.044 0.000 0.997 317 V CB 1.646 33.437 31.823 -0.053 0.000 0.987 317 V HN 0.920 nan 8.190 nan 0.000 0.477 318 Q N 4.951 124.790 119.800 0.066 0.000 2.357 318 Q HA 0.549 4.888 4.340 -0.001 0.000 0.266 318 Q C -1.561 174.367 176.000 -0.119 0.000 1.021 318 Q CA -0.460 55.365 55.803 0.038 0.000 0.784 318 Q CB 1.978 30.849 28.738 0.223 0.000 1.243 318 Q HN 0.756 nan 8.270 nan 0.000 0.465 319 V N 3.758 123.572 119.914 -0.166 0.000 2.384 319 V HA 0.563 4.683 4.120 -0.001 0.000 0.287 319 V C -0.991 174.946 176.094 -0.262 0.000 1.020 319 V CA -0.096 62.071 62.300 -0.221 0.000 0.850 319 V CB 1.810 33.523 31.823 -0.184 0.000 0.987 319 V HN 0.821 nan 8.190 nan 0.000 0.436 320 S N 6.198 121.712 115.700 -0.310 0.000 2.549 320 S HA 0.768 5.237 4.470 -0.001 0.000 0.297 320 S C -1.294 173.095 174.600 -0.352 0.000 1.115 320 S CA -0.258 57.808 58.200 -0.225 0.000 1.059 320 S CB 1.393 64.508 63.200 -0.141 0.000 1.046 320 S HN 0.703 nan 8.310 nan 0.000 0.506 321 Y N 0.272 120.539 120.300 -0.055 0.000 2.536 321 Y HA 0.664 5.214 4.550 -0.001 0.000 0.347 321 Y C 0.074 175.957 175.900 -0.029 0.000 1.000 321 Y CA -0.988 57.091 58.100 -0.036 0.000 1.051 321 Y CB 1.683 40.123 38.460 -0.033 0.000 1.259 321 Y HN 0.738 nan 8.280 nan 0.000 0.468 322 A N 2.758 125.668 122.820 0.150 0.000 2.318 322 A HA 0.531 4.851 4.320 -0.001 0.000 0.317 322 A C -0.762 176.866 177.584 0.073 0.000 1.159 322 A CA -0.811 51.272 52.037 0.077 0.000 0.799 322 A CB 0.522 19.548 19.000 0.042 0.000 1.194 322 A HN 0.873 nan 8.150 nan 0.000 0.479 323 I N 2.904 123.500 120.570 0.044 0.000 2.828 323 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 323 I C 1.289 177.420 176.117 0.022 0.000 1.206 323 I CA 2.293 63.607 61.300 0.023 0.000 1.420 323 I CB 0.327 38.332 38.000 0.009 0.000 1.368 323 I HN 1.248 nan 8.210 nan 0.000 0.556 324 G N 4.951 113.763 108.800 0.019 0.000 2.399 324 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 324 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 324 G C 0.157 175.076 174.900 0.031 0.000 1.096 324 G CA -0.026 45.086 45.100 0.019 0.000 0.650 324 G HN 0.621 nan 8.290 nan 0.000 0.512 325 V N 2.124 122.066 119.914 0.046 0.000 2.614 325 V HA 0.571 4.690 4.120 -0.001 0.000 0.291 325 V C 1.633 177.781 176.094 0.090 0.000 1.049 325 V CA 0.844 63.179 62.300 0.058 0.000 1.038 325 V CB 1.153 33.009 31.823 0.055 0.000 0.980 325 V HN 0.975 nan 8.190 nan 0.000 0.481 326 A N 3.449 126.319 122.820 0.084 0.000 1.861 326 A HA 0.081 4.401 4.320 -0.001 0.000 0.212 326 A C 1.201 178.877 177.584 0.154 0.000 1.199 326 A CA 0.394 52.496 52.037 0.108 0.000 0.613 326 A CB -0.262 18.785 19.000 0.078 0.000 0.846 326 A HN 0.800 nan 8.150 nan 0.000 0.446 327 E N 1.659 121.918 120.200 0.098 0.000 2.376 327 E HA 0.205 4.554 4.350 -0.001 0.000 0.266 327 E C -2.337 174.278 176.600 0.025 0.000 1.009 327 E CA -2.171 54.270 56.400 0.068 0.000 0.902 327 E CB 0.351 30.070 29.700 0.032 0.000 0.972 327 E HN 0.269 nan 8.360 nan 0.000 0.439 328 P HA -0.121 nan 4.420 nan 0.000 0.264 328 P C -0.399 176.763 177.300 -0.230 0.000 1.183 328 P CA 0.073 62.947 63.100 -0.376 0.000 0.763 328 P CB 0.514 31.920 31.700 -0.490 0.000 0.807 329 L N 3.240 124.326 121.223 -0.228 0.000 2.480 329 L HA 0.268 4.607 4.340 -0.001 0.000 0.243 329 L C 0.055 176.842 176.870 -0.139 0.000 1.315 329 L CA 0.380 55.145 54.840 -0.125 0.000 1.231 329 L CB -1.228 40.793 42.059 -0.063 0.000 1.444 329 L HN 0.637 nan 8.230 nan 0.000 0.409 330 S N 2.927 118.539 115.700 -0.146 0.000 2.791 330 S HA -0.133 4.337 4.470 -0.001 0.000 0.855 330 S C -0.675 173.823 174.600 -0.171 0.000 0.833 330 S CA 0.147 58.269 58.200 -0.131 0.000 1.520 330 S CB -0.977 62.168 63.200 -0.091 0.000 1.092 330 S HN 0.802 nan 8.310 nan 0.000 0.298 331 I N 4.210 124.679 120.570 -0.167 0.000 2.474 331 I HA 0.793 4.963 4.170 -0.001 0.000 0.294 331 I C -0.382 175.613 176.117 -0.202 0.000 1.005 331 I CA -0.395 60.793 61.300 -0.186 0.000 1.113 331 I CB 2.018 39.910 38.000 -0.179 0.000 1.289 331 I HN 0.626 nan 8.210 nan 0.000 0.436 332 S N 7.926 123.478 115.700 -0.248 0.000 2.502 332 S HA 0.600 5.070 4.470 -0.001 0.000 0.304 332 S C -0.578 173.674 174.600 -0.581 0.000 1.097 332 S CA -0.607 57.322 58.200 -0.450 0.000 1.045 332 S CB 1.496 64.391 63.200 -0.508 0.000 1.019 332 S HN 0.397 nan 8.310 nan 0.000 0.481 333 I N 3.159 123.354 120.570 -0.625 0.000 2.336 333 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 333 I C -1.064 174.668 176.117 -0.641 0.000 0.991 333 I CA -0.661 60.359 61.300 -0.467 0.000 1.227 333 I CB 0.457 38.289 38.000 -0.279 0.000 1.366 333 I HN 0.514 nan 8.210 nan 0.000 0.466 334 F N 4.002 123.883 119.950 -0.114 0.000 2.443 334 F HA 0.336 4.862 4.527 -0.001 0.000 0.369 334 F C 0.741 176.328 175.800 -0.356 0.000 1.090 334 F CA -0.559 57.305 58.000 -0.227 0.000 1.129 334 F CB 1.220 40.079 39.000 -0.235 0.000 1.367 334 F HN 0.290 nan 8.300 nan 0.000 0.465 335 T N 1.452 115.935 114.554 -0.119 0.000 2.899 335 T HA 0.190 4.539 4.350 -0.001 0.000 0.284 335 T C -0.142 174.430 174.700 -0.214 0.000 1.004 335 T CA -0.128 61.913 62.100 -0.099 0.000 1.043 335 T CB 0.751 69.606 68.868 -0.023 0.000 1.013 335 T HN 0.284 nan 8.240 nan 0.000 0.518 336 Y N 0.669 121.022 120.300 0.089 0.000 2.839 336 Y HA 0.443 4.992 4.550 -0.001 0.000 0.361 336 Y C 1.528 177.468 175.900 0.066 0.000 1.008 336 Y CA -0.620 57.533 58.100 0.089 0.000 1.534 336 Y CB -0.185 38.337 38.460 0.103 0.000 1.395 336 Y HN 1.033 nan 8.280 nan 0.000 0.534 337 G N 0.255 109.130 108.800 0.126 0.000 2.160 337 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.251 337 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.251 337 G C 0.973 175.925 174.900 0.087 0.000 1.008 337 G CA 0.864 46.018 45.100 0.091 0.000 0.724 337 G HN 0.566 nan 8.290 nan 0.000 0.514 338 T N -2.267 112.345 114.554 0.096 0.000 3.086 338 T HA 0.519 4.868 4.350 -0.001 0.000 0.250 338 T C 1.188 175.913 174.700 0.042 0.000 1.074 338 T CA 1.092 63.238 62.100 0.075 0.000 0.988 338 T CB 0.236 69.161 68.868 0.095 0.000 0.988 338 T HN 1.481 nan 8.240 nan 0.000 0.530 339 S N 0.039 115.755 115.700 0.028 0.000 2.549 339 S HA 0.544 5.013 4.470 -0.001 0.000 0.297 339 S C 0.490 175.092 174.600 0.004 0.000 1.115 339 S CA -1.009 57.193 58.200 0.003 0.000 1.059 339 S CB 2.256 65.442 63.200 -0.023 0.000 1.046 339 S HN 0.251 nan 8.310 nan 0.000 0.506 340 K N 0.944 121.345 120.400 0.002 0.000 2.308 340 K HA 0.165 4.485 4.320 -0.001 0.000 0.197 340 K C 1.821 178.418 176.600 -0.005 0.000 1.049 340 K CA 0.118 56.410 56.287 0.007 0.000 0.991 340 K CB -0.029 32.483 32.500 0.020 0.000 0.836 340 K HN 0.538 nan 8.250 nan 0.000 0.500 341 K N 0.504 120.888 120.400 -0.025 0.000 2.057 341 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 341 K C -0.086 176.489 176.600 -0.043 0.000 1.049 341 K CA 0.986 57.247 56.287 -0.044 0.000 0.931 341 K CB 0.088 32.531 32.500 -0.095 0.000 0.714 341 K HN 0.029 nan 8.250 nan 0.000 0.440 342 T N 1.170 115.697 114.554 -0.044 0.000 0.660 342 T HA -0.107 4.243 4.350 -0.001 0.000 0.762 342 T C -1.359 173.305 174.700 -0.060 0.000 0.990 342 T CA -0.278 61.799 62.100 -0.040 0.000 4.021 342 T CB -0.423 68.430 68.868 -0.026 0.000 2.273 342 T HN 0.308 nan 8.240 nan 0.000 0.396 343 E N 2.939 123.098 120.200 -0.067 0.000 2.820 343 E HA 0.257 4.607 4.350 -0.001 0.000 0.251 343 E C 0.882 177.430 176.600 -0.086 0.000 0.944 343 E CA 0.882 57.224 56.400 -0.097 0.000 0.955 343 E CB 0.143 29.775 29.700 -0.114 0.000 0.904 343 E HN 0.594 nan 8.360 nan 0.000 0.513 344 R N 2.234 122.675 120.500 -0.097 0.000 3.280 344 R HA -0.133 4.206 4.340 -0.001 0.000 0.291 344 R C -0.279 175.981 176.300 -0.066 0.000 1.118 344 R CA 1.094 57.146 56.100 -0.080 0.000 0.764 344 R CB -1.849 28.411 30.300 -0.067 0.000 1.428 344 R HN 0.810 nan 8.270 nan 0.000 0.428 345 E N -1.671 118.483 120.200 -0.077 0.000 2.756 345 E HA 0.174 4.524 4.350 -0.001 0.000 0.218 345 E C 0.936 177.474 176.600 -0.105 0.000 1.042 345 E CA 0.309 56.664 56.400 -0.074 0.000 1.713 345 E CB 0.070 29.732 29.700 -0.064 0.000 2.443 345 E HN 0.219 nan 8.360 nan 0.000 1.080 346 L N 1.337 122.489 121.223 -0.120 0.000 2.270 346 L HA -0.019 4.320 4.340 -0.001 0.000 0.210 346 L C 2.424 179.219 176.870 -0.124 0.000 1.104 346 L CA 0.381 55.133 54.840 -0.146 0.000 0.804 346 L CB -0.009 41.963 42.059 -0.145 0.000 0.937 346 L HN 0.135 nan 8.230 nan 0.000 0.450 347 L N 0.232 121.385 121.223 -0.115 0.000 2.093 347 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 347 L C 2.360 179.186 176.870 -0.075 0.000 1.085 347 L CA 1.739 56.515 54.840 -0.105 0.000 0.755 347 L CB -0.376 41.614 42.059 -0.115 0.000 0.904 347 L HN 0.126 nan 8.230 nan 0.000 0.435 348 E N -1.012 119.146 120.200 -0.071 0.000 2.150 348 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 348 E C 2.090 178.658 176.600 -0.054 0.000 0.985 348 E CA 1.166 57.534 56.400 -0.053 0.000 0.814 348 E CB -0.190 29.482 29.700 -0.048 0.000 0.752 348 E HN 0.348 nan 8.360 nan 0.000 0.466 349 V N -0.393 119.473 119.914 -0.081 0.000 2.358 349 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 349 V C 2.275 178.343 176.094 -0.044 0.000 1.047 349 V CA 1.521 63.761 62.300 -0.099 0.000 1.035 349 V CB -0.345 31.358 31.823 -0.200 0.000 0.658 349 V HN 0.169 nan 8.190 nan 0.000 0.452 350 V N 0.536 120.451 119.914 0.001 0.000 2.453 350 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 350 V C 1.960 178.131 176.094 0.128 0.000 1.048 350 V CA 2.244 64.631 62.300 0.145 0.000 1.049 350 V CB -1.010 30.842 31.823 0.049 0.000 0.672 350 V HN 0.609 nan 8.190 nan 0.000 0.457 351 N N -0.323 118.395 118.700 0.029 0.000 2.459 351 N HA -0.069 4.671 4.740 -0.001 0.000 0.181 351 N C 1.583 177.094 175.510 0.002 0.000 1.046 351 N CA 0.609 53.670 53.050 0.017 0.000 0.904 351 N CB 0.010 38.490 38.487 -0.012 0.000 0.964 351 N HN 0.465 nan 8.380 nan 0.000 0.444 352 K N -0.420 119.966 120.400 -0.023 0.000 2.354 352 K HA 0.178 4.498 4.320 -0.001 0.000 0.194 352 K C 0.326 176.865 176.600 -0.102 0.000 1.038 352 K CA 0.274 56.534 56.287 -0.046 0.000 1.052 352 K CB 0.525 33.002 32.500 -0.038 0.000 0.861 352 K HN 0.160 nan 8.250 nan 0.000 0.535 353 N N -0.368 118.226 118.700 -0.176 0.000 2.332 353 N HA 0.116 4.856 4.740 -0.001 0.000 0.190 353 N C -0.473 174.622 175.510 -0.692 0.000 1.117 353 N CA 0.330 53.109 53.050 -0.450 0.000 0.883 353 N CB 0.592 38.706 38.487 -0.622 0.000 1.089 353 N HN -0.075 nan 8.380 nan 0.000 0.480 354 F N 0.318 120.211 119.950 -0.095 0.000 2.563 354 F HA 0.375 4.902 4.527 -0.001 0.000 0.316 354 F C -0.261 175.537 175.800 -0.002 0.000 1.076 354 F CA -1.306 56.648 58.000 -0.077 0.000 0.921 354 F CB 1.870 40.791 39.000 -0.132 0.000 1.209 354 F HN -0.287 nan 8.300 nan 0.000 0.462 355 D N 2.912 123.477 120.400 0.274 0.000 2.412 355 D HA 0.277 4.916 4.640 -0.001 0.000 0.276 355 D C -0.063 176.381 176.300 0.239 0.000 1.196 355 D CA -0.104 54.014 54.000 0.197 0.000 0.905 355 D CB 0.436 41.329 40.800 0.155 0.000 1.081 355 D HN 0.506 nan 8.370 nan 0.000 0.502 356 L N 2.274 123.623 121.223 0.210 0.000 2.798 356 L HA 0.168 4.507 4.340 -0.001 0.000 0.254 356 L C 1.081 178.117 176.870 0.276 0.000 1.176 356 L CA 0.189 55.168 54.840 0.231 0.000 0.991 356 L CB -0.459 41.687 42.059 0.144 0.000 1.225 356 L HN 0.025 nan 8.230 nan 0.000 0.420 357 R N 0.425 121.060 120.500 0.225 0.000 2.438 357 R HA 0.107 4.446 4.340 -0.001 0.000 0.287 357 R C -1.328 175.081 176.300 0.183 0.000 1.077 357 R CA -1.626 54.606 56.100 0.219 0.000 1.034 357 R CB 0.395 30.784 30.300 0.150 0.000 0.993 357 R HN -0.131 nan 8.270 nan 0.000 0.459 358 P HA -0.268 nan 4.420 nan 0.000 0.218 358 P C 1.239 178.586 177.300 0.079 0.000 1.165 358 P CA 1.853 64.973 63.100 0.034 0.000 0.922 358 P CB 0.070 31.741 31.700 -0.048 0.000 0.794 359 G N -0.859 107.992 108.800 0.084 0.000 2.440 359 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 359 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 359 G C 1.586 176.545 174.900 0.099 0.000 1.154 359 G CA 1.015 46.170 45.100 0.093 0.000 0.767 359 G HN 0.189 nan 8.290 nan 0.000 0.552 360 V N 1.147 121.130 119.914 0.115 0.000 2.427 360 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 360 V C 2.757 178.944 176.094 0.155 0.000 1.051 360 V CA 1.298 63.678 62.300 0.132 0.000 1.048 360 V CB -0.388 31.527 31.823 0.154 0.000 0.666 360 V HN 0.396 nan 8.190 nan 0.000 0.456 361 I N 0.873 121.543 120.570 0.168 0.000 2.127 361 I HA -0.229 3.940 4.170 -0.001 0.000 0.241 361 I C 2.601 178.784 176.117 0.111 0.000 1.075 361 I CA 2.027 63.432 61.300 0.175 0.000 1.334 361 I CB -0.603 37.498 38.000 0.168 0.000 1.040 361 I HN 0.384 nan 8.210 nan 0.000 0.405 362 V N -0.316 119.657 119.914 0.099 0.000 2.490 362 V HA -0.251 3.869 4.120 -0.001 0.000 0.250 362 V C 2.568 178.664 176.094 0.004 0.000 1.061 362 V CA 1.806 64.141 62.300 0.058 0.000 1.064 362 V CB -0.831 31.031 31.823 0.064 0.000 0.670 362 V HN 0.408 nan 8.190 nan 0.000 0.461 363 R N 0.157 120.674 120.500 0.028 0.000 2.057 363 R HA -0.130 4.210 4.340 -0.001 0.000 0.229 363 R C 2.089 178.403 176.300 0.023 0.000 1.136 363 R CA 2.090 58.200 56.100 0.017 0.000 0.952 363 R CB -0.506 29.818 30.300 0.041 0.000 0.848 363 R HN 0.567 nan 8.270 nan 0.000 0.430 364 D N 0.705 121.139 120.400 0.057 0.000 2.144 364 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 364 D C 1.709 177.966 176.300 -0.071 0.000 0.978 364 D CA 1.015 55.047 54.000 0.054 0.000 0.833 364 D CB -0.004 40.908 40.800 0.187 0.000 0.961 364 D HN 0.273 nan 8.370 nan 0.000 0.470 365 L N -0.020 121.146 121.223 -0.096 0.000 2.592 365 L HA 0.061 4.401 4.340 -0.001 0.000 0.227 365 L C 0.056 176.913 176.870 -0.021 0.000 1.127 365 L CA -0.091 54.677 54.840 -0.120 0.000 0.884 365 L CB -0.018 42.018 42.059 -0.039 0.000 1.065 365 L HN -0.088 nan 8.230 nan 0.000 0.457 366 D N 0.720 121.103 120.400 -0.029 0.000 2.689 366 D HA -0.200 4.439 4.640 -0.001 0.000 0.237 366 D C 0.754 177.038 176.300 -0.027 0.000 1.148 366 D CA 0.524 54.499 54.000 -0.042 0.000 0.656 366 D CB -0.962 39.806 40.800 -0.054 0.000 1.050 366 D HN 0.241 nan 8.370 nan 0.000 0.426 367 L N -0.444 120.776 121.223 -0.006 0.000 2.650 367 L HA -0.001 4.338 4.340 -0.001 0.000 0.235 367 L C 2.087 178.929 176.870 -0.046 0.000 1.149 367 L CA 0.488 55.376 54.840 0.080 0.000 0.887 367 L CB -0.081 42.105 42.059 0.212 0.000 1.021 367 L HN 0.038 nan 8.230 nan 0.000 0.441 368 K N -0.036 120.225 120.400 -0.233 0.000 2.374 368 K HA 0.060 4.380 4.320 -0.001 0.000 0.196 368 K C 0.500 177.077 176.600 -0.039 0.000 1.023 368 K CA -0.095 56.026 56.287 -0.276 0.000 1.103 368 K CB 0.449 32.726 32.500 -0.371 0.000 0.848 368 K HN 0.006 nan 8.250 nan 0.000 0.528 369 K N 2.214 122.582 120.400 -0.055 0.000 2.218 369 K HA 0.096 4.415 4.320 -0.001 0.000 0.276 369 K C -2.418 174.131 176.600 -0.085 0.000 1.022 369 K CA -2.132 54.119 56.287 -0.060 0.000 0.946 369 K CB 0.790 33.237 32.500 -0.088 0.000 1.000 369 K HN -0.189 nan 8.250 nan 0.000 0.468 370 P HA 0.041 nan 4.420 nan 0.000 0.244 370 P C -0.154 177.101 177.300 -0.075 0.000 1.769 370 P CA 0.081 63.181 63.100 -0.001 0.000 1.102 370 P CB -0.169 31.558 31.700 0.044 0.000 1.937 371 I N -2.489 117.940 120.570 -0.236 0.000 4.154 371 I HA 0.093 4.262 4.170 -0.001 0.000 0.334 371 I C 0.805 176.844 176.117 -0.130 0.000 1.371 371 I CA -0.368 60.843 61.300 -0.148 0.000 1.110 371 I CB -0.933 36.997 38.000 -0.116 0.000 1.085 371 I HN -0.132 nan 8.210 nan 0.000 0.398 372 Y N 2.300 122.647 120.300 0.079 0.000 2.256 372 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 372 Y C 2.936 178.839 175.900 0.006 0.000 1.155 372 Y CA 2.105 60.232 58.100 0.046 0.000 1.203 372 Y CB -0.684 37.825 38.460 0.083 0.000 0.980 372 Y HN 0.370 nan 8.280 nan 0.000 0.530 373 Q N 1.249 121.128 119.800 0.131 0.000 2.079 373 Q HA -0.206 4.133 4.340 -0.001 0.000 0.200 373 Q C 1.965 177.987 176.000 0.037 0.000 0.974 373 Q CA 1.891 57.731 55.803 0.063 0.000 0.840 373 Q CB -0.083 28.660 28.738 0.008 0.000 0.898 373 Q HN 0.629 nan 8.270 nan 0.000 0.430 374 K N -1.214 119.223 120.400 0.061 0.000 2.439 374 K HA -0.024 4.295 4.320 -0.001 0.000 0.197 374 K C 1.568 178.263 176.600 0.158 0.000 1.041 374 K CA 1.396 57.760 56.287 0.128 0.000 0.970 374 K CB -0.018 32.582 32.500 0.166 0.000 0.773 374 K HN -0.047 nan 8.250 nan 0.000 0.479 375 T N 0.270 114.799 114.554 -0.041 0.000 3.067 375 T HA 0.195 4.545 4.350 -0.001 0.000 0.257 375 T C 1.561 175.960 174.700 -0.503 0.000 1.105 375 T CA 0.552 62.393 62.100 -0.432 0.000 1.104 375 T CB -0.033 68.464 68.868 -0.618 0.000 0.925 375 T HN 0.415 nan 8.240 nan 0.000 0.498 376 A N -0.305 122.424 122.820 -0.152 0.000 2.239 376 A HA 0.312 4.631 4.320 -0.001 0.000 0.209 376 A C 1.002 178.573 177.584 -0.021 0.000 1.171 376 A CA -0.013 52.014 52.037 -0.016 0.000 0.768 376 A CB -0.696 18.333 19.000 0.048 0.000 0.790 376 A HN 0.543 nan 8.150 nan 0.000 0.478 377 C N -3.507 115.745 119.300 -0.081 0.000 3.239 377 C HA 0.516 4.976 4.460 -0.001 0.000 0.329 377 C C -0.691 174.200 174.990 -0.164 0.000 1.252 377 C CA -0.468 58.425 59.018 -0.208 0.000 1.323 377 C CB -0.023 27.483 27.740 -0.390 0.000 1.663 377 C HN 0.874 nan 8.230 nan 0.000 0.487 378 Y N 1.951 122.213 120.300 -0.062 0.000 4.490 378 Y HA -0.063 4.487 4.550 -0.001 0.000 0.233 378 Y C 0.836 176.273 175.900 -0.771 0.000 1.101 378 Y CA 2.281 60.220 58.100 -0.270 0.000 2.010 378 Y CB -1.725 36.669 38.460 -0.110 0.000 1.622 378 Y HN 2.251 nan 8.280 nan 0.000 0.675 379 G N -1.243 107.331 108.800 -0.376 0.000 2.879 379 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 379 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 379 G C 0.016 174.915 174.900 -0.001 0.000 1.115 379 G CA -0.123 44.861 45.100 -0.193 0.000 0.770 379 G HN 0.428 nan 8.290 nan 0.000 0.601 380 H N 0.477 119.428 119.070 -0.198 0.000 2.482 380 H HA 0.303 4.859 4.556 -0.001 0.000 0.286 380 H C 1.016 176.248 175.328 -0.160 0.000 1.017 380 H CA 1.411 57.243 56.048 -0.360 0.000 1.322 380 H CB 0.119 29.455 29.762 -0.711 0.000 1.426 380 H HN 0.420 nan 8.280 nan 0.000 0.546 381 F N -0.891 119.281 119.950 0.370 0.000 2.480 381 F HA 0.550 5.077 4.527 -0.001 0.000 0.329 381 F C 1.310 177.310 175.800 0.334 0.000 1.091 381 F CA -0.326 57.896 58.000 0.371 0.000 0.972 381 F CB 1.933 41.087 39.000 0.257 0.000 1.150 381 F HN 0.205 nan 8.300 nan 0.000 0.467 382 G N 1.932 111.036 108.800 0.507 0.000 2.799 382 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.200 382 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.200 382 G C 0.246 175.266 174.900 0.200 0.000 1.206 382 G CA -0.904 44.395 45.100 0.333 0.000 0.827 382 G HN 0.520 nan 8.290 nan 0.000 0.511 383 R N 2.012 122.614 120.500 0.170 0.000 2.421 383 R HA 0.381 4.720 4.340 -0.001 0.000 0.305 383 R C 1.917 178.110 176.300 -0.178 0.000 1.039 383 R CA 0.524 56.594 56.100 -0.049 0.000 1.003 383 R CB 0.859 31.045 30.300 -0.190 0.000 0.959 383 R HN 0.553 nan 8.270 nan 0.000 0.427 384 S N 2.183 117.776 115.700 -0.177 0.000 2.469 384 S HA -0.184 4.285 4.470 -0.001 0.000 0.238 384 S C 1.365 175.767 174.600 -0.329 0.000 0.998 384 S CA 1.170 59.257 58.200 -0.188 0.000 0.957 384 S CB -0.160 62.973 63.200 -0.113 0.000 0.764 384 S HN 0.798 nan 8.310 nan 0.000 0.514 385 E N 0.006 119.891 120.200 -0.525 0.000 2.472 385 E HA -0.004 4.346 4.350 -0.001 0.000 0.200 385 E C -0.612 175.566 176.600 -0.703 0.000 1.046 385 E CA 0.077 56.119 56.400 -0.597 0.000 0.871 385 E CB -0.323 28.985 29.700 -0.653 0.000 0.806 385 E HN 0.560 nan 8.360 nan 0.000 0.533 386 F N 0.872 120.480 119.950 -0.570 0.000 2.404 386 F HA 0.319 4.846 4.527 -0.001 0.000 0.339 386 F C -1.505 173.688 175.800 -1.012 0.000 1.105 386 F CA -3.273 54.092 58.000 -1.058 0.000 1.087 386 F CB 1.136 39.077 39.000 -1.765 0.000 1.143 386 F HN -0.242 nan 8.300 nan 0.000 0.491 387 P HA -0.227 nan 4.420 nan 0.000 0.217 387 P C 1.317 178.382 177.300 -0.392 0.000 1.162 387 P CA 2.301 65.163 63.100 -0.397 0.000 0.901 387 P CB -0.166 31.397 31.700 -0.228 0.000 0.793 388 W N -0.193 120.946 121.300 -0.268 0.000 2.538 388 W HA 0.001 4.660 4.660 -0.001 0.000 0.254 388 W C 1.155 177.708 176.519 0.056 0.000 1.249 388 W CA 0.546 57.723 57.345 -0.280 0.000 1.253 388 W CB -1.293 28.102 29.460 -0.109 0.000 1.130 388 W HN -0.071 nan 8.180 nan 0.000 0.618 389 E N 0.867 120.989 120.200 -0.130 0.000 2.479 389 E HA 0.065 4.415 4.350 -0.001 0.000 0.193 389 E C 0.027 176.690 176.600 0.106 0.000 1.049 389 E CA 0.156 56.592 56.400 0.061 0.000 0.870 389 E CB 0.296 29.971 29.700 -0.042 0.000 0.944 389 E HN 0.141 nan 8.360 nan 0.000 0.492 390 V N 4.031 124.011 119.914 0.109 0.000 2.368 390 V HA 0.167 4.286 4.120 -0.001 0.000 0.266 390 V C -2.265 174.066 176.094 0.395 0.000 1.045 390 V CA -1.811 60.588 62.300 0.164 0.000 0.899 390 V CB 0.753 32.627 31.823 0.084 0.000 1.006 390 V HN -0.062 nan 8.190 nan 0.000 0.470 391 P HA 0.105 nan 4.420 nan 0.000 0.265 391 P C -0.255 177.205 177.300 0.267 0.000 1.193 391 P CA -0.069 63.199 63.100 0.281 0.000 0.765 391 P CB 0.577 32.374 31.700 0.162 0.000 0.823 392 K N 2.657 123.166 120.400 0.182 0.000 2.126 392 K HA 0.097 4.417 4.320 -0.001 0.000 0.257 392 K C 1.062 177.662 176.600 0.001 0.000 1.007 392 K CA -0.359 55.966 56.287 0.064 0.000 0.928 392 K CB 0.577 32.912 32.500 -0.275 0.000 1.013 392 K HN 0.135 nan 8.250 nan 0.000 0.473 393 K N 1.949 122.336 120.400 -0.021 0.000 2.001 393 K HA -0.071 4.249 4.320 -0.001 0.000 0.214 393 K C -0.193 176.410 176.600 0.004 0.000 1.050 393 K CA 1.238 57.519 56.287 -0.010 0.000 0.934 393 K CB -0.508 31.978 32.500 -0.023 0.000 0.718 393 K HN 0.548 nan 8.250 nan 0.000 0.443 394 L N 0.278 121.462 121.223 -0.065 0.000 2.706 394 L HA -0.160 4.180 4.340 -0.001 0.000 0.666 394 L C 0.182 177.165 176.870 0.189 0.000 1.021 394 L CA -0.517 54.331 54.840 0.012 0.000 1.360 394 L CB -1.330 40.790 42.059 0.101 0.000 1.957 394 L HN -0.015 nan 8.230 nan 0.000 0.920 395 V N 2.448 122.417 119.914 0.092 0.000 3.380 395 V HA -0.000 4.120 4.120 -0.001 0.000 0.268 395 V C 0.997 177.256 176.094 0.276 0.000 1.168 395 V CA 1.036 63.396 62.300 0.101 0.000 1.156 395 V CB -0.887 30.943 31.823 0.012 0.000 0.785 395 V HN 0.626 nan 8.190 nan 0.000 0.487 396 F N 0.000 119.910 119.950 -0.067 0.000 2.286 396 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 396 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 396 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574