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 1b47_1_B DATA FIRST_RESID 47 DATA SEQUENCE PPGTVDKKMV EKCWKLMDKV VRLCQNPKLA LKNSPPYILD LLPDTYQHLR DATA SEQUENCE TILSRYEGKM ETLGENEYFR VFMENLMKKT KQTISLFKEG KERMYEENSQ DATA SEQUENCE PRRNLTKLSL IFSHMLAELK GIFPSGLFQG DTFRITKADA AEFWRKAFGE DATA SEQUENCE KTIVPWKSFR QALHEVHPIS SGLEAMALKS TIDLTCNDYI SVFEFDIFTR DATA SEQUENCE LFQPWSSLLR NWNSLAVTHP GYMAFLTYDE VKARLQKFIH KPGSYIFRLS DATA SEQUENCE CTRLGQWAIG YVTADGNILQ TIPHNKPLFQ ALIDGFREGF YLFPDGRNQN DATA SEQUENCE PDLT 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.319 177.300 0.032 0.000 1.155 47 P CA 0.000 63.143 63.100 0.072 0.000 0.800 47 P CB 0.000 31.733 31.700 0.055 0.000 0.726 48 P HA 0.610 nan 4.420 nan 0.000 0.278 48 P C 0.575 177.853 177.300 -0.036 0.000 1.266 48 P CA 0.115 63.200 63.100 -0.025 0.000 0.807 48 P CB 1.110 32.772 31.700 -0.062 0.000 1.094 49 G N -0.152 108.618 108.800 -0.050 0.000 2.415 49 G HA2 0.289 4.249 3.960 -0.000 0.000 0.269 49 G HA3 0.289 4.249 3.960 -0.000 0.000 0.269 49 G C -0.123 174.745 174.900 -0.053 0.000 1.209 49 G CA -0.304 44.769 45.100 -0.045 0.000 0.835 49 G HN 0.510 nan 8.290 nan 0.000 0.534 50 T N 0.983 115.516 114.554 -0.034 0.000 2.867 50 T HA 0.047 4.397 4.350 -0.000 0.000 0.290 50 T C 0.813 175.491 174.700 -0.036 0.000 1.025 50 T CA 0.199 62.284 62.100 -0.024 0.000 1.146 50 T CB 0.211 69.071 68.868 -0.013 0.000 1.024 50 T HN 0.287 nan 8.240 nan 0.000 0.519 51 V N 5.718 125.618 119.914 -0.023 0.000 2.607 51 V HA 0.449 4.569 4.120 -0.000 0.000 0.289 51 V C 0.284 176.372 176.094 -0.011 0.000 1.053 51 V CA -0.605 61.669 62.300 -0.045 0.000 0.996 51 V CB 1.517 33.319 31.823 -0.035 0.000 0.995 51 V HN 1.040 nan 8.190 nan 0.000 0.476 52 D N 2.700 123.074 120.400 -0.042 0.000 2.732 52 D HA 0.333 4.973 4.640 -0.000 0.000 0.292 52 D C 0.463 176.721 176.300 -0.070 0.000 1.135 52 D CA -0.856 53.125 54.000 -0.032 0.000 1.071 52 D CB 1.128 41.911 40.800 -0.028 0.000 1.457 52 D HN 0.116 nan 8.370 nan 0.000 0.547 53 K N -0.436 119.928 120.400 -0.059 0.000 2.097 53 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 53 K C 1.812 178.337 176.600 -0.126 0.000 1.050 53 K CA 1.159 57.389 56.287 -0.094 0.000 0.938 53 K CB -0.111 32.365 32.500 -0.040 0.000 0.718 53 K HN 0.477 nan 8.250 nan 0.000 0.442 54 K N 1.301 121.650 120.400 -0.085 0.000 2.044 54 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 54 K C 2.178 178.703 176.600 -0.126 0.000 1.049 54 K CA 1.585 57.821 56.287 -0.084 0.000 0.927 54 K CB -0.155 32.312 32.500 -0.056 0.000 0.713 54 K HN 0.009 nan 8.250 nan 0.000 0.443 55 M N 0.724 120.243 119.600 -0.135 0.000 2.082 55 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 55 M C 2.196 178.339 176.300 -0.262 0.000 1.069 55 M CA 2.138 57.338 55.300 -0.168 0.000 1.102 55 M CB -0.164 32.343 32.600 -0.155 0.000 1.336 55 M HN 0.290 nan 8.290 nan 0.000 0.404 56 V N 0.273 119.977 119.914 -0.351 0.000 2.548 56 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 56 V C 1.915 177.459 176.094 -0.917 0.000 1.055 56 V CA 1.772 63.684 62.300 -0.646 0.000 1.065 56 V CB -0.566 30.866 31.823 -0.651 0.000 0.681 56 V HN 0.495 nan 8.190 nan 0.000 0.462 57 E N 0.901 120.780 120.200 -0.535 0.000 2.047 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 57 E C 2.142 178.675 176.600 -0.113 0.000 0.987 57 E CA 1.756 58.004 56.400 -0.252 0.000 0.799 57 E CB -0.402 29.263 29.700 -0.058 0.000 0.752 57 E HN 0.746 nan 8.360 nan 0.000 0.449 58 K N 1.012 121.335 120.400 -0.129 0.000 2.097 58 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 58 K C 2.218 178.780 176.600 -0.062 0.000 1.049 58 K CA 1.437 57.682 56.287 -0.069 0.000 0.933 58 K CB -0.137 32.321 32.500 -0.071 0.000 0.717 58 K HN 0.069 nan 8.250 nan 0.000 0.442 59 C N 0.335 119.544 119.300 -0.151 0.000 2.429 59 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 59 C C 2.352 177.400 174.990 0.098 0.000 1.262 59 C CA 0.373 59.344 59.018 -0.078 0.000 1.733 59 C CB -1.189 26.466 27.740 -0.141 0.000 2.010 59 C HN 0.672 nan 8.230 nan 0.000 0.483 60 W N 1.904 123.233 121.300 0.049 0.000 2.342 60 W HA -0.113 4.547 4.660 -0.000 0.000 0.297 60 W C 2.282 178.802 176.519 0.001 0.000 1.213 60 W CA 1.165 58.543 57.345 0.055 0.000 1.251 60 W CB -1.167 28.363 29.460 0.117 0.000 1.136 60 W HN 0.529 nan 8.180 nan 0.000 0.526 61 K N -0.525 119.988 120.400 0.188 0.000 2.057 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 61 K C 1.916 178.545 176.600 0.049 0.000 1.050 61 K CA 1.002 57.343 56.287 0.090 0.000 0.935 61 K CB -0.860 31.675 32.500 0.057 0.000 0.715 61 K HN -0.019 nan 8.250 nan 0.000 0.439 62 L N 1.305 122.555 121.223 0.045 0.000 2.012 62 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 62 L C 2.468 179.350 176.870 0.019 0.000 1.073 62 L CA 1.766 56.621 54.840 0.026 0.000 0.748 62 L CB -0.984 41.089 42.059 0.024 0.000 0.891 62 L HN 0.235 nan 8.230 nan 0.000 0.431 63 M N -1.083 118.548 119.600 0.051 0.000 2.099 63 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 63 M C 1.892 178.159 176.300 -0.055 0.000 1.067 63 M CA 1.328 56.628 55.300 0.000 0.000 1.124 63 M CB -0.482 32.158 32.600 0.067 0.000 1.353 63 M HN 0.121 nan 8.290 nan 0.000 0.410 64 D N 0.669 121.051 120.400 -0.032 0.000 2.157 64 D HA -0.207 4.432 4.640 -0.000 0.000 0.191 64 D C 1.963 178.209 176.300 -0.089 0.000 1.004 64 D CA 1.262 55.217 54.000 -0.075 0.000 0.854 64 D CB -0.266 40.507 40.800 -0.046 0.000 0.936 64 D HN 0.153 nan 8.370 nan 0.000 0.446 65 K N 0.399 120.758 120.400 -0.067 0.000 2.020 65 K HA -0.118 4.201 4.320 -0.000 0.000 0.212 65 K C 2.251 178.765 176.600 -0.145 0.000 1.050 65 K CA 0.604 56.836 56.287 -0.091 0.000 0.929 65 K CB -0.700 31.765 32.500 -0.057 0.000 0.714 65 K HN 0.093 nan 8.250 nan 0.000 0.443 66 V N 1.199 121.034 119.914 -0.131 0.000 2.324 66 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 66 V C 2.536 178.493 176.094 -0.228 0.000 1.060 66 V CA 1.682 63.872 62.300 -0.183 0.000 1.042 66 V CB -0.494 31.240 31.823 -0.149 0.000 0.650 66 V HN 0.041 nan 8.190 nan 0.000 0.450 67 V N -0.187 119.609 119.914 -0.196 0.000 2.295 67 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 67 V C 2.577 178.559 176.094 -0.187 0.000 1.049 67 V CA 2.275 64.458 62.300 -0.196 0.000 1.024 67 V CB -0.817 30.899 31.823 -0.178 0.000 0.648 67 V HN 0.474 nan 8.190 nan 0.000 0.447 68 R N -0.355 120.043 120.500 -0.170 0.000 2.091 68 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 68 R C 2.302 178.481 176.300 -0.201 0.000 1.136 68 R CA 1.491 57.500 56.100 -0.152 0.000 0.959 68 R CB -0.533 29.693 30.300 -0.122 0.000 0.856 68 R HN 0.429 nan 8.270 nan 0.000 0.437 69 L N -0.179 120.850 121.223 -0.324 0.000 2.012 69 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 69 L C 2.379 178.961 176.870 -0.481 0.000 1.073 69 L CA 1.175 55.669 54.840 -0.577 0.000 0.748 69 L CB -0.492 40.881 42.059 -1.144 0.000 0.891 69 L HN 0.317 nan 8.230 nan 0.000 0.431 70 C N -0.818 118.279 119.300 -0.338 0.000 2.522 70 C HA -0.044 4.416 4.460 -0.000 0.000 0.271 70 C C 2.494 177.459 174.990 -0.041 0.000 1.425 70 C CA 0.064 59.023 59.018 -0.099 0.000 1.751 70 C CB -1.014 26.683 27.740 -0.073 0.000 1.775 70 C HN 0.507 nan 8.230 nan 0.000 0.557 71 Q N 0.773 120.527 119.800 -0.078 0.000 2.451 71 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 71 Q C 0.794 176.789 176.000 -0.009 0.000 0.947 71 Q CA -0.064 55.716 55.803 -0.038 0.000 0.937 71 Q CB -0.081 28.620 28.738 -0.062 0.000 1.025 71 Q HN 0.577 nan 8.270 nan 0.000 0.511 72 N N 1.630 120.333 118.700 0.005 0.000 2.359 72 N HA -0.060 4.680 4.740 -0.000 0.000 0.261 72 N C -2.108 173.418 175.510 0.026 0.000 1.267 72 N CA -0.769 52.296 53.050 0.026 0.000 0.864 72 N CB 1.033 39.579 38.487 0.098 0.000 1.063 72 N HN -0.059 nan 8.380 nan 0.000 0.474 73 P HA 0.068 nan 4.420 nan 0.000 0.236 73 P C 0.721 177.987 177.300 -0.056 0.000 1.177 73 P CA 0.777 63.864 63.100 -0.021 0.000 0.773 73 P CB 0.380 32.062 31.700 -0.031 0.000 0.878 74 K N -0.296 120.012 120.400 -0.153 0.000 2.148 74 K HA -0.023 4.296 4.320 -0.000 0.000 0.204 74 K C 1.891 178.467 176.600 -0.040 0.000 1.050 74 K CA 0.831 56.940 56.287 -0.298 0.000 0.942 74 K CB -0.585 31.318 32.500 -0.995 0.000 0.724 74 K HN 0.130 nan 8.250 nan 0.000 0.446 75 L N 0.494 121.798 121.223 0.135 0.000 2.081 75 L HA -0.175 4.164 4.340 -0.000 0.000 0.212 75 L C 0.976 177.939 176.870 0.156 0.000 1.080 75 L CA 0.963 55.962 54.840 0.265 0.000 0.754 75 L CB -0.718 41.504 42.059 0.272 0.000 0.893 75 L HN 0.308 nan 8.230 nan 0.000 0.433 76 A N 0.345 123.221 122.820 0.094 0.000 2.511 76 A HA -0.223 4.097 4.320 -0.000 0.000 0.297 76 A C 0.198 177.838 177.584 0.093 0.000 1.476 76 A CA 0.197 52.278 52.037 0.073 0.000 0.757 76 A CB -2.041 16.989 19.000 0.050 0.000 1.072 76 A HN 0.258 nan 8.150 nan 0.000 0.413 77 L N 0.100 121.400 121.223 0.129 0.000 2.462 77 L HA 0.502 4.841 4.340 -0.000 0.000 0.272 77 L C 0.965 177.916 176.870 0.136 0.000 1.166 77 L CA 1.519 56.457 54.840 0.163 0.000 0.880 77 L CB -0.029 42.163 42.059 0.221 0.000 1.142 77 L HN 0.769 nan 8.230 nan 0.000 0.473 78 K N 2.445 122.894 120.400 0.081 0.000 2.319 78 K HA 0.375 4.695 4.320 -0.000 0.000 0.265 78 K C 0.980 177.468 176.600 -0.187 0.000 1.000 78 K CA 0.368 56.642 56.287 -0.021 0.000 0.943 78 K CB -0.846 31.645 32.500 -0.015 0.000 0.950 78 K HN 0.864 nan 8.250 nan 0.000 0.485 79 N N 0.610 119.065 118.700 -0.409 0.000 2.521 79 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 79 N C 0.929 176.067 175.510 -0.620 0.000 1.146 79 N CA 0.840 53.318 53.050 -0.953 0.000 0.893 79 N CB -0.267 37.867 38.487 -0.589 0.000 0.975 79 N HN 0.876 nan 8.380 nan 0.000 0.451 80 S N 0.213 115.766 115.700 -0.246 0.000 2.617 80 S HA 0.523 4.993 4.470 -0.000 0.000 0.269 80 S C -2.926 171.681 174.600 0.011 0.000 1.292 80 S CA -1.475 56.673 58.200 -0.087 0.000 1.010 80 S CB 1.119 64.305 63.200 -0.025 0.000 0.944 80 S HN 0.207 nan 8.310 nan 0.000 0.536 81 P HA 0.295 nan 4.420 nan 0.000 0.271 81 P C -2.356 174.993 177.300 0.082 0.000 1.216 81 P CA -0.985 62.171 63.100 0.092 0.000 0.771 81 P CB -0.243 31.512 31.700 0.092 0.000 0.864 82 P HA 0.206 nan 4.420 nan 0.000 0.286 82 P C -1.566 175.842 177.300 0.179 0.000 1.261 82 P CA -0.284 62.867 63.100 0.085 0.000 0.821 82 P CB 0.684 32.386 31.700 0.003 0.000 1.013 83 Y N 2.753 123.064 120.300 0.019 0.000 2.488 83 Y HA 0.288 4.837 4.550 -0.000 0.000 0.330 83 Y C 0.973 176.874 175.900 0.002 0.000 1.013 83 Y CA -1.044 57.066 58.100 0.017 0.000 1.304 83 Y CB 0.594 39.065 38.460 0.018 0.000 1.098 83 Y HN 0.333 nan 8.280 nan 0.000 0.498 84 I N 4.240 124.710 120.570 -0.167 0.000 2.567 84 I HA -0.244 3.926 4.170 -0.000 0.000 0.257 84 I C 1.047 176.908 176.117 -0.426 0.000 1.184 84 I CA 1.568 62.718 61.300 -0.250 0.000 1.451 84 I CB 0.257 38.159 38.000 -0.164 0.000 1.089 84 I HN 0.721 nan 8.210 nan 0.000 0.441 85 L N -0.148 120.608 121.223 -0.778 0.000 2.418 85 L HA -0.074 4.266 4.340 -0.000 0.000 0.218 85 L C 1.718 178.315 176.870 -0.455 0.000 1.125 85 L CA 0.398 54.853 54.840 -0.642 0.000 0.835 85 L CB -0.464 41.160 42.059 -0.726 0.000 0.953 85 L HN 0.214 nan 8.230 nan 0.000 0.454 86 D N 0.150 120.306 120.400 -0.407 0.000 2.149 86 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 86 D C 2.381 178.640 176.300 -0.069 0.000 0.967 86 D CA 0.929 54.873 54.000 -0.095 0.000 0.848 86 D CB -0.006 40.851 40.800 0.096 0.000 0.998 86 D HN 0.196 nan 8.370 nan 0.000 0.474 87 L N 0.325 121.499 121.223 -0.082 0.000 2.079 87 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 87 L C 2.246 179.088 176.870 -0.048 0.000 1.081 87 L CA 0.511 55.334 54.840 -0.029 0.000 0.752 87 L CB -0.300 41.759 42.059 0.000 0.000 0.896 87 L HN 0.057 nan 8.230 nan 0.000 0.433 88 L N 0.112 121.245 121.223 -0.149 0.000 1.976 88 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 88 L C -0.090 176.766 176.870 -0.023 0.000 1.071 88 L CA 2.185 56.946 54.840 -0.131 0.000 0.746 88 L CB -2.196 39.719 42.059 -0.239 0.000 0.890 88 L HN 0.171 nan 8.230 nan 0.000 0.432 89 P HA -0.108 nan 4.420 nan 0.000 0.221 89 P C 0.726 178.081 177.300 0.093 0.000 1.150 89 P CA 1.166 64.262 63.100 -0.008 0.000 0.800 89 P CB 0.050 31.698 31.700 -0.087 0.000 0.787 90 D N -0.814 119.630 120.400 0.073 0.000 2.219 90 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 90 D C 1.830 178.220 176.300 0.150 0.000 0.970 90 D CA 1.254 55.316 54.000 0.104 0.000 0.851 90 D CB -0.821 40.027 40.800 0.080 0.000 0.943 90 D HN 0.147 nan 8.370 nan 0.000 0.488 91 T N -0.195 114.457 114.554 0.164 0.000 2.812 91 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 91 T C 1.753 176.611 174.700 0.263 0.000 1.042 91 T CA 0.639 62.876 62.100 0.228 0.000 1.140 91 T CB -0.409 68.611 68.868 0.254 0.000 0.870 91 T HN 0.220 nan 8.240 nan 0.000 0.445 92 Y N 2.033 122.389 120.300 0.093 0.000 2.128 92 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 92 Y C 2.574 178.460 175.900 -0.022 0.000 1.154 92 Y CA 1.553 59.647 58.100 -0.010 0.000 1.149 92 Y CB -0.407 37.904 38.460 -0.249 0.000 0.976 92 Y HN 0.179 nan 8.280 nan 0.000 0.505 93 Q N -1.200 118.634 119.800 0.058 0.000 2.096 93 Q HA -0.301 4.039 4.340 -0.000 0.000 0.204 93 Q C 2.087 178.055 176.000 -0.054 0.000 0.982 93 Q CA 2.018 57.789 55.803 -0.053 0.000 0.850 93 Q CB -0.394 28.394 28.738 0.083 0.000 0.901 93 Q HN 0.666 nan 8.270 nan 0.000 0.422 94 H N -0.040 119.017 119.070 -0.022 0.000 2.462 94 H HA 0.046 4.602 4.556 -0.000 0.000 0.292 94 H C 1.760 177.073 175.328 -0.025 0.000 1.049 94 H CA 0.765 56.807 56.048 -0.010 0.000 1.334 94 H CB 0.163 29.938 29.762 0.021 0.000 1.404 94 H HN 0.099 nan 8.280 nan 0.000 0.544 95 L N -0.537 120.720 121.223 0.058 0.000 2.109 95 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 95 L C 2.449 179.332 176.870 0.023 0.000 1.086 95 L CA 0.529 55.417 54.840 0.080 0.000 0.760 95 L CB -0.155 42.094 42.059 0.317 0.000 0.910 95 L HN 0.200 nan 8.230 nan 0.000 0.437 96 R N -0.249 120.175 120.500 -0.126 0.000 2.091 96 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 96 R C 2.175 178.405 176.300 -0.117 0.000 1.136 96 R CA 1.806 57.813 56.100 -0.155 0.000 0.959 96 R CB -1.271 28.787 30.300 -0.403 0.000 0.856 96 R HN 0.334 nan 8.270 nan 0.000 0.437 97 T N 1.561 116.007 114.554 -0.179 0.000 2.833 97 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 97 T C 2.032 176.637 174.700 -0.158 0.000 1.054 97 T CA 1.019 63.008 62.100 -0.186 0.000 1.135 97 T CB -0.104 68.596 68.868 -0.280 0.000 0.869 97 T HN 0.158 nan 8.240 nan 0.000 0.466 98 I N 0.313 120.770 120.570 -0.189 0.000 2.233 98 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 98 I C 2.143 178.284 176.117 0.040 0.000 1.093 98 I CA 0.604 61.836 61.300 -0.115 0.000 1.380 98 I CB -0.232 37.534 38.000 -0.391 0.000 1.067 98 I HN 0.145 nan 8.210 nan 0.000 0.413 99 L N 0.279 121.505 121.223 0.006 0.000 2.012 99 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 99 L C 2.771 179.685 176.870 0.073 0.000 1.073 99 L CA 1.871 56.748 54.840 0.062 0.000 0.748 99 L CB -1.505 40.605 42.059 0.085 0.000 0.891 99 L HN 0.251 nan 8.230 nan 0.000 0.431 100 S N -0.700 115.017 115.700 0.028 0.000 2.365 100 S HA -0.221 4.248 4.470 -0.000 0.000 0.225 100 S C 2.110 176.700 174.600 -0.017 0.000 1.039 100 S CA 1.081 59.283 58.200 0.003 0.000 1.033 100 S CB -0.054 63.133 63.200 -0.021 0.000 0.887 100 S HN 0.344 nan 8.310 nan 0.000 0.447 101 R N -0.441 120.043 120.500 -0.027 0.000 2.152 101 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 101 R C 1.071 177.165 176.300 -0.342 0.000 1.117 101 R CA 1.158 57.164 56.100 -0.157 0.000 0.981 101 R CB -0.825 29.375 30.300 -0.166 0.000 0.870 101 R HN 0.607 nan 8.270 nan 0.000 0.451 102 Y N 0.697 120.980 120.300 -0.028 0.000 2.555 102 Y HA 0.162 4.712 4.550 -0.000 0.000 0.259 102 Y C 1.712 177.603 175.900 -0.016 0.000 1.179 102 Y CA -0.477 57.609 58.100 -0.023 0.000 1.230 102 Y CB 0.275 38.706 38.460 -0.049 0.000 1.146 102 Y HN -0.003 nan 8.280 nan 0.000 0.526 103 E N 0.281 120.512 120.200 0.052 0.000 2.119 103 E HA -0.310 4.040 4.350 -0.000 0.000 0.221 103 E C 2.366 178.985 176.600 0.031 0.000 1.062 103 E CA 1.844 58.266 56.400 0.035 0.000 0.894 103 E CB -0.652 29.052 29.700 0.007 0.000 0.785 103 E HN 0.629 nan 8.360 nan 0.000 0.472 104 G N 1.320 110.124 108.800 0.007 0.000 2.432 104 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 104 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 104 G C 0.947 175.870 174.900 0.039 0.000 1.135 104 G CA 0.886 45.994 45.100 0.013 0.000 0.767 104 G HN 0.249 nan 8.290 nan 0.000 0.550 105 K N -0.066 120.380 120.400 0.076 0.000 3.123 105 K HA 0.367 4.687 4.320 -0.000 0.000 0.209 105 K C 0.958 177.648 176.600 0.151 0.000 1.132 105 K CA -0.554 55.798 56.287 0.110 0.000 0.992 105 K CB 0.580 33.152 32.500 0.120 0.000 0.773 105 K HN -0.013 nan 8.250 nan 0.000 0.458 106 M N 0.927 120.587 119.600 0.101 0.000 2.358 106 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 106 M C 2.242 178.567 176.300 0.043 0.000 1.064 106 M CA 1.879 57.223 55.300 0.074 0.000 1.093 106 M CB -0.850 31.781 32.600 0.052 0.000 1.401 106 M HN 0.624 nan 8.290 nan 0.000 0.440 107 E N -0.003 120.223 120.200 0.043 0.000 2.158 107 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 107 E C 1.957 178.570 176.600 0.021 0.000 0.982 107 E CA 1.582 57.998 56.400 0.027 0.000 0.823 107 E CB -1.110 28.605 29.700 0.025 0.000 0.766 107 E HN 0.549 nan 8.360 nan 0.000 0.468 108 T N -0.614 113.966 114.554 0.043 0.000 2.867 108 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 108 T C 1.995 176.666 174.700 -0.049 0.000 1.057 108 T CA 1.445 63.564 62.100 0.032 0.000 1.136 108 T CB -0.255 68.666 68.868 0.088 0.000 0.874 108 T HN 0.272 nan 8.240 nan 0.000 0.466 109 L N 1.390 122.542 121.223 -0.118 0.000 1.993 109 L HA 0.358 4.698 4.340 -0.000 0.000 0.206 109 L C 2.812 179.617 176.870 -0.108 0.000 1.074 109 L CA 2.290 56.916 54.840 -0.357 0.000 0.746 109 L CB -1.415 40.316 42.059 -0.547 0.000 0.896 109 L HN 0.332 nan 8.230 nan 0.000 0.435 110 G N -1.181 107.622 108.800 0.006 0.000 2.507 110 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.221 110 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.221 110 G C 1.340 176.269 174.900 0.048 0.000 1.119 110 G CA 1.260 46.408 45.100 0.081 0.000 0.751 110 G HN 0.590 nan 8.290 nan 0.000 0.574 111 E N 0.366 120.573 120.200 0.011 0.000 2.435 111 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 111 E C 1.185 177.775 176.600 -0.017 0.000 1.029 111 E CA 0.034 56.433 56.400 -0.002 0.000 0.865 111 E CB -0.426 29.269 29.700 -0.008 0.000 0.833 111 E HN 0.546 nan 8.360 nan 0.000 0.510 112 N N 0.713 119.392 118.700 -0.036 0.000 2.454 112 N HA -0.079 4.661 4.740 -0.000 0.000 0.260 112 N C 0.741 176.257 175.510 0.011 0.000 1.218 112 N CA 0.559 53.556 53.050 -0.088 0.000 0.904 112 N CB 1.111 39.475 38.487 -0.205 0.000 1.065 112 N HN 0.521 nan 8.380 nan 0.000 0.462 113 E N 3.942 124.141 120.200 -0.001 0.000 2.072 113 E HA -0.229 4.121 4.350 -0.000 0.000 0.190 113 E C 1.266 177.888 176.600 0.036 0.000 0.982 113 E CA 0.655 57.069 56.400 0.022 0.000 0.803 113 E CB -0.187 29.538 29.700 0.043 0.000 0.755 113 E HN 0.768 nan 8.360 nan 0.000 0.453 114 Y N 0.335 120.661 120.300 0.043 0.000 2.102 114 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 114 Y C 1.954 177.989 175.900 0.225 0.000 1.178 114 Y CA 2.255 60.436 58.100 0.135 0.000 1.146 114 Y CB -0.546 38.078 38.460 0.274 0.000 0.968 114 Y HN 0.184 nan 8.280 nan 0.000 0.504 115 F N 0.741 120.714 119.950 0.038 0.000 2.206 115 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 115 F C 2.346 178.090 175.800 -0.093 0.000 1.090 115 F CA 1.477 59.463 58.000 -0.023 0.000 1.323 115 F CB -0.437 38.601 39.000 0.064 0.000 1.028 115 F HN -0.067 nan 8.300 nan 0.000 0.492 116 R N -0.496 119.946 120.500 -0.097 0.000 2.073 116 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 116 R C 2.178 178.330 176.300 -0.247 0.000 1.134 116 R CA 1.684 57.674 56.100 -0.184 0.000 0.952 116 R CB -0.878 29.370 30.300 -0.088 0.000 0.850 116 R HN 0.208 nan 8.270 nan 0.000 0.433 117 V N 0.792 120.538 119.914 -0.281 0.000 2.295 117 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 117 V C 1.956 177.830 176.094 -0.367 0.000 1.049 117 V CA 1.835 63.911 62.300 -0.375 0.000 1.024 117 V CB -0.567 30.902 31.823 -0.591 0.000 0.648 117 V HN 0.217 nan 8.190 nan 0.000 0.447 118 F N -0.006 119.599 119.950 -0.576 0.000 2.069 118 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 118 F C 2.436 177.990 175.800 -0.409 0.000 1.113 118 F CA 1.975 59.667 58.000 -0.514 0.000 1.214 118 F CB -0.207 38.418 39.000 -0.626 0.000 0.978 118 F HN 0.030 nan 8.300 nan 0.000 0.474 119 M N 0.386 119.760 119.600 -0.376 0.000 2.159 119 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 119 M C 2.231 178.323 176.300 -0.345 0.000 1.063 119 M CA 1.771 56.827 55.300 -0.407 0.000 1.110 119 M CB -1.576 30.704 32.600 -0.534 0.000 1.374 119 M HN 0.416 nan 8.290 nan 0.000 0.411 120 E N 0.216 120.234 120.200 -0.302 0.000 2.110 120 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 120 E C 1.749 178.207 176.600 -0.236 0.000 0.988 120 E CA 1.614 57.879 56.400 -0.224 0.000 0.804 120 E CB -0.090 29.508 29.700 -0.171 0.000 0.745 120 E HN 0.473 nan 8.360 nan 0.000 0.458 121 N N -0.073 118.436 118.700 -0.318 0.000 2.270 121 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 121 N C 1.767 177.069 175.510 -0.348 0.000 1.016 121 N CA 0.599 53.463 53.050 -0.311 0.000 0.870 121 N CB -0.101 38.191 38.487 -0.324 0.000 0.979 121 N HN 0.216 nan 8.380 nan 0.000 0.431 122 L N 0.404 121.353 121.223 -0.455 0.000 2.056 122 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 122 L C 1.926 178.717 176.870 -0.130 0.000 1.078 122 L CA 1.553 56.199 54.840 -0.323 0.000 0.749 122 L CB -0.550 41.285 42.059 -0.374 0.000 0.901 122 L HN 0.247 nan 8.230 nan 0.000 0.433 123 M N -0.972 118.539 119.600 -0.148 0.000 2.117 123 M HA -0.216 4.263 4.480 -0.000 0.000 0.262 123 M C 2.237 178.496 176.300 -0.068 0.000 1.065 123 M CA 1.683 56.931 55.300 -0.086 0.000 1.114 123 M CB -0.528 32.008 32.600 -0.107 0.000 1.361 123 M HN 0.172 nan 8.290 nan 0.000 0.408 124 K N 0.333 120.672 120.400 -0.102 0.000 2.026 124 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 124 K C 2.128 178.685 176.600 -0.070 0.000 1.048 124 K CA 1.071 57.309 56.287 -0.081 0.000 0.929 124 K CB -0.055 32.389 32.500 -0.093 0.000 0.713 124 K HN 0.155 nan 8.250 nan 0.000 0.439 125 K N 0.233 120.564 120.400 -0.115 0.000 2.155 125 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 125 K C 2.119 178.741 176.600 0.036 0.000 1.052 125 K CA 1.143 57.338 56.287 -0.154 0.000 0.948 125 K CB -0.199 32.053 32.500 -0.414 0.000 0.728 125 K HN 0.157 nan 8.250 nan 0.000 0.448 126 T N 1.642 116.284 114.554 0.146 0.000 2.708 126 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 126 T C 1.784 176.553 174.700 0.115 0.000 1.037 126 T CA 1.234 63.463 62.100 0.215 0.000 1.146 126 T CB -0.009 68.949 68.868 0.150 0.000 0.865 126 T HN 0.251 nan 8.240 nan 0.000 0.435 127 K N 0.889 121.322 120.400 0.054 0.000 2.211 127 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 127 K C 2.475 179.102 176.600 0.046 0.000 1.047 127 K CA 0.975 57.285 56.287 0.037 0.000 0.935 127 K CB -0.137 32.368 32.500 0.008 0.000 0.728 127 K HN 0.407 nan 8.250 nan 0.000 0.452 128 Q N 0.209 120.034 119.800 0.041 0.000 2.123 128 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 128 Q C 1.520 177.567 176.000 0.078 0.000 0.966 128 Q CA 1.444 57.268 55.803 0.035 0.000 0.845 128 Q CB 0.221 28.955 28.738 -0.006 0.000 0.907 128 Q HN 0.239 nan 8.270 nan 0.000 0.439 129 T N 0.810 115.450 114.554 0.143 0.000 2.851 129 T HA -0.018 4.332 4.350 -0.000 0.000 0.262 129 T C 1.775 176.642 174.700 0.277 0.000 1.043 129 T CA 0.786 63.021 62.100 0.226 0.000 1.140 129 T CB -0.057 69.003 68.868 0.320 0.000 0.872 129 T HN 0.236 nan 8.240 nan 0.000 0.446 130 I N 1.528 122.210 120.570 0.188 0.000 2.208 130 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 130 I C 2.759 178.966 176.117 0.150 0.000 1.097 130 I CA 1.316 62.707 61.300 0.150 0.000 1.363 130 I CB -0.344 37.697 38.000 0.068 0.000 1.051 130 I HN 0.284 nan 8.210 nan 0.000 0.413 131 S N 0.782 116.541 115.700 0.099 0.000 2.453 131 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 131 S C 1.954 176.588 174.600 0.057 0.000 1.005 131 S CA 0.759 58.998 58.200 0.065 0.000 0.949 131 S CB -0.240 62.981 63.200 0.034 0.000 0.774 131 S HN 0.390 nan 8.310 nan 0.000 0.510 132 L N 0.170 121.435 121.223 0.070 0.000 2.095 132 L HA 0.274 4.613 4.340 -0.000 0.000 0.204 132 L C 1.877 178.697 176.870 -0.083 0.000 1.080 132 L CA 1.618 56.447 54.840 -0.018 0.000 0.759 132 L CB -0.790 41.245 42.059 -0.040 0.000 0.914 132 L HN 0.283 nan 8.230 nan 0.000 0.439 133 F N 0.881 120.818 119.950 -0.022 0.000 2.065 133 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 133 F C 2.653 178.428 175.800 -0.041 0.000 1.112 133 F CA 2.377 60.354 58.000 -0.038 0.000 1.212 133 F CB -0.655 38.334 39.000 -0.019 0.000 0.975 133 F HN 0.140 nan 8.300 nan 0.000 0.476 134 K N 0.269 120.763 120.400 0.156 0.000 2.063 134 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 134 K C 1.830 178.445 176.600 0.026 0.000 1.048 134 K CA 1.891 58.227 56.287 0.081 0.000 0.928 134 K CB -0.113 32.426 32.500 0.066 0.000 0.713 134 K HN 0.135 nan 8.250 nan 0.000 0.442 135 E N -0.268 119.932 120.200 0.001 0.000 2.112 135 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 135 E C 2.116 178.683 176.600 -0.055 0.000 0.979 135 E CA 1.271 57.657 56.400 -0.024 0.000 0.814 135 E CB -0.285 29.400 29.700 -0.025 0.000 0.762 135 E HN 0.576 nan 8.360 nan 0.000 0.460 136 G N 0.673 109.414 108.800 -0.098 0.000 2.453 136 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 136 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 136 G C 0.830 175.636 174.900 -0.158 0.000 1.147 136 G CA 0.650 45.661 45.100 -0.148 0.000 0.802 136 G HN 0.168 nan 8.290 nan 0.000 0.535 137 K N -0.469 119.846 120.400 -0.142 0.000 1.902 137 K HA -0.337 3.983 4.320 -0.000 0.000 0.144 137 K C 1.888 178.333 176.600 -0.257 0.000 0.912 137 K CA 2.309 58.522 56.287 -0.124 0.000 0.315 137 K CB -0.901 31.569 32.500 -0.050 0.000 0.723 137 K HN 0.416 nan 8.250 nan 0.000 0.785 138 E N 0.991 121.096 120.200 -0.158 0.000 2.358 138 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 138 E C 1.686 178.160 176.600 -0.210 0.000 1.010 138 E CA 0.967 57.273 56.400 -0.157 0.000 0.856 138 E CB -0.032 29.679 29.700 0.019 0.000 0.795 138 E HN 0.264 nan 8.360 nan 0.000 0.504 139 R N 0.289 120.674 120.500 -0.191 0.000 2.152 139 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 139 R C 1.677 177.821 176.300 -0.259 0.000 1.117 139 R CA 1.135 57.133 56.100 -0.170 0.000 0.981 139 R CB -0.149 30.071 30.300 -0.134 0.000 0.870 139 R HN 0.169 nan 8.270 nan 0.000 0.451 140 M N -0.680 118.652 119.600 -0.446 0.000 2.267 140 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 140 M C 0.877 176.953 176.300 -0.373 0.000 1.063 140 M CA 1.549 56.543 55.300 -0.510 0.000 1.090 140 M CB -0.565 31.642 32.600 -0.655 0.000 1.392 140 M HN 0.124 nan 8.290 nan 0.000 0.422 141 Y N -0.271 120.026 120.300 -0.005 0.000 2.461 141 Y HA 0.296 4.846 4.550 -0.000 0.000 0.277 141 Y C 0.291 176.193 175.900 0.004 0.000 1.182 141 Y CA -0.838 57.270 58.100 0.013 0.000 1.276 141 Y CB -0.787 37.689 38.460 0.025 0.000 1.087 141 Y HN 0.188 nan 8.280 nan 0.000 0.519 142 E N 0.687 120.914 120.200 0.046 0.000 2.046 142 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 142 E C 1.358 177.970 176.600 0.020 0.000 0.989 142 E CA 0.370 56.790 56.400 0.034 0.000 0.798 142 E CB 0.755 30.457 29.700 0.003 0.000 1.086 142 E HN 0.434 nan 8.360 nan 0.000 0.399 143 E N 3.286 123.508 120.200 0.037 0.000 2.169 143 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 143 E C 1.230 177.837 176.600 0.013 0.000 1.016 143 E CA 2.071 58.490 56.400 0.031 0.000 0.817 143 E CB -0.508 29.212 29.700 0.033 0.000 0.736 143 E HN 0.424 nan 8.360 nan 0.000 0.462 144 N N -0.859 117.843 118.700 0.005 0.000 2.433 144 N HA 0.129 4.868 4.740 -0.000 0.000 0.270 144 N C -0.232 175.271 175.510 -0.012 0.000 1.354 144 N CA 0.585 53.634 53.050 -0.001 0.000 0.889 144 N CB 0.714 39.203 38.487 0.004 0.000 1.285 144 N HN 0.407 nan 8.380 nan 0.000 0.503 145 S N -0.986 114.700 115.700 -0.024 0.000 2.606 145 S HA 0.044 4.514 4.470 -0.000 0.000 0.257 145 S C 1.327 175.902 174.600 -0.040 0.000 1.327 145 S CA -0.258 57.921 58.200 -0.035 0.000 0.984 145 S CB 0.927 64.094 63.200 -0.055 0.000 0.941 145 S HN 0.145 nan 8.310 nan 0.000 0.576 146 Q N 1.111 120.886 119.800 -0.043 0.000 2.084 146 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 146 Q C -0.864 175.098 176.000 -0.063 0.000 0.978 146 Q CA 1.727 57.504 55.803 -0.042 0.000 0.844 146 Q CB -1.851 26.866 28.738 -0.036 0.000 0.898 146 Q HN 0.632 nan 8.270 nan 0.000 0.426 147 P HA -0.074 nan 4.420 nan 0.000 0.221 147 P C 0.749 177.954 177.300 -0.158 0.000 1.150 147 P CA 1.240 64.260 63.100 -0.134 0.000 0.800 147 P CB 0.047 31.646 31.700 -0.169 0.000 0.787 148 R N 0.327 120.750 120.500 -0.128 0.000 2.093 148 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 148 R C 2.124 178.393 176.300 -0.052 0.000 1.101 148 R CA 1.369 57.408 56.100 -0.101 0.000 0.979 148 R CB -0.686 29.575 30.300 -0.066 0.000 0.877 148 R HN 0.017 nan 8.270 nan 0.000 0.441 149 R N -0.156 120.321 120.500 -0.038 0.000 2.148 149 R HA 0.042 4.382 4.340 -0.000 0.000 0.223 149 R C 1.856 178.148 176.300 -0.014 0.000 1.088 149 R CA 1.510 57.601 56.100 -0.014 0.000 0.985 149 R CB -0.339 29.956 30.300 -0.007 0.000 0.880 149 R HN 0.456 nan 8.270 nan 0.000 0.451 150 N N 0.691 119.371 118.700 -0.034 0.000 2.223 150 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 150 N C 1.663 177.158 175.510 -0.025 0.000 1.016 150 N CA 0.536 53.566 53.050 -0.034 0.000 0.863 150 N CB -0.024 38.433 38.487 -0.050 0.000 0.983 150 N HN 0.048 nan 8.380 nan 0.000 0.429 151 L N 1.182 122.383 121.223 -0.036 0.000 2.109 151 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 151 L C 1.986 178.886 176.870 0.051 0.000 1.086 151 L CA 1.673 56.517 54.840 0.007 0.000 0.760 151 L CB -0.818 41.225 42.059 -0.026 0.000 0.910 151 L HN 0.020 nan 8.230 nan 0.000 0.437 152 T N -0.394 114.179 114.554 0.032 0.000 2.788 152 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 152 T C 1.866 176.577 174.700 0.019 0.000 1.044 152 T CA 1.715 63.838 62.100 0.038 0.000 1.139 152 T CB -0.117 68.771 68.868 0.034 0.000 0.867 152 T HN 0.350 nan 8.240 nan 0.000 0.454 153 K N 0.765 121.170 120.400 0.009 0.000 2.002 153 K HA 0.036 4.356 4.320 -0.000 0.000 0.209 153 K C 2.270 178.846 176.600 -0.041 0.000 1.048 153 K CA 1.046 57.327 56.287 -0.009 0.000 0.930 153 K CB -0.457 32.041 32.500 -0.002 0.000 0.714 153 K HN 0.230 nan 8.250 nan 0.000 0.438 154 L N 0.936 122.147 121.223 -0.021 0.000 2.013 154 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 154 L C 2.463 179.351 176.870 0.030 0.000 1.073 154 L CA 1.290 56.102 54.840 -0.046 0.000 0.753 154 L CB -0.483 41.611 42.059 0.059 0.000 0.890 154 L HN 0.152 nan 8.230 nan 0.000 0.432 155 S N -0.382 115.411 115.700 0.155 0.000 2.356 155 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 155 S C 1.882 176.501 174.600 0.030 0.000 1.032 155 S CA 0.943 59.268 58.200 0.209 0.000 1.005 155 S CB -0.290 62.983 63.200 0.122 0.000 0.867 155 S HN 0.153 nan 8.310 nan 0.000 0.449 156 L N 1.697 122.844 121.223 -0.126 0.000 1.997 156 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 156 L C 2.105 178.625 176.870 -0.584 0.000 1.074 156 L CA 1.653 56.251 54.840 -0.404 0.000 0.763 156 L CB -1.226 40.614 42.059 -0.366 0.000 0.890 156 L HN 0.333 nan 8.230 nan 0.000 0.434 157 I N -1.883 118.486 120.570 -0.335 0.000 2.286 157 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 157 I C 2.295 178.257 176.117 -0.259 0.000 1.115 157 I CA 1.018 62.154 61.300 -0.275 0.000 1.392 157 I CB -0.300 37.530 38.000 -0.282 0.000 1.065 157 I HN 0.098 nan 8.210 nan 0.000 0.418 158 F N 0.084 119.971 119.950 -0.105 0.000 2.134 158 F HA -0.236 4.290 4.527 -0.000 0.000 0.299 158 F C 2.909 178.682 175.800 -0.046 0.000 1.097 158 F CA 1.636 59.604 58.000 -0.053 0.000 1.264 158 F CB -0.982 37.996 39.000 -0.037 0.000 1.001 158 F HN -0.021 nan 8.300 nan 0.000 0.479 159 S N -0.715 115.012 115.700 0.045 0.000 2.353 159 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 159 S C 1.912 176.540 174.600 0.047 0.000 1.035 159 S CA 1.822 60.014 58.200 -0.012 0.000 1.025 159 S CB -0.565 62.553 63.200 -0.135 0.000 0.902 159 S HN 0.542 nan 8.310 nan 0.000 0.440 160 H N 0.081 119.183 119.070 0.054 0.000 2.421 160 H HA 0.005 4.560 4.556 -0.000 0.000 0.298 160 H C 2.297 177.706 175.328 0.135 0.000 1.087 160 H CA 1.680 57.791 56.048 0.105 0.000 1.330 160 H CB -0.120 29.688 29.762 0.078 0.000 1.388 160 H HN 0.375 nan 8.280 nan 0.000 0.526 161 M N -0.084 119.653 119.600 0.228 0.000 2.132 161 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 161 M C 2.189 178.688 176.300 0.330 0.000 1.065 161 M CA 1.034 56.505 55.300 0.285 0.000 1.122 161 M CB -0.082 32.626 32.600 0.179 0.000 1.365 161 M HN 0.244 nan 8.290 nan 0.000 0.411 162 L N 0.746 122.108 121.223 0.231 0.000 2.072 162 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 162 L C 2.476 179.348 176.870 0.002 0.000 1.079 162 L CA 1.948 56.875 54.840 0.145 0.000 0.752 162 L CB -0.967 41.169 42.059 0.130 0.000 0.906 162 L HN 0.169 nan 8.230 nan 0.000 0.436 163 A N -0.886 121.953 122.820 0.032 0.000 1.969 163 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 163 A C 2.323 179.636 177.584 -0.452 0.000 1.169 163 A CA 1.648 53.670 52.037 -0.025 0.000 0.635 163 A CB -0.599 18.523 19.000 0.203 0.000 0.810 163 A HN 0.643 nan 8.150 nan 0.000 0.445 164 E N -0.498 119.363 120.200 -0.566 0.000 2.051 164 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 164 E C 1.939 178.247 176.600 -0.487 0.000 0.979 164 E CA 1.042 56.801 56.400 -1.067 0.000 0.803 164 E CB -0.209 29.240 29.700 -0.417 0.000 0.761 164 E HN 0.395 nan 8.360 nan 0.000 0.451 165 L N 1.920 123.043 121.223 -0.166 0.000 2.013 165 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 165 L C 2.182 178.978 176.870 -0.122 0.000 1.073 165 L CA 2.006 56.762 54.840 -0.140 0.000 0.753 165 L CB -0.291 41.570 42.059 -0.330 0.000 0.890 165 L HN 0.025 nan 8.230 nan 0.000 0.432 166 K N -1.008 119.211 120.400 -0.301 0.000 2.147 166 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 166 K C 1.938 178.494 176.600 -0.075 0.000 1.049 166 K CA 1.107 57.210 56.287 -0.305 0.000 0.936 166 K CB -0.568 31.736 32.500 -0.327 0.000 0.722 166 K HN 0.573 nan 8.250 nan 0.000 0.446 167 G N 1.102 109.823 108.800 -0.131 0.000 2.464 167 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 167 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 167 G C 1.377 176.327 174.900 0.084 0.000 1.138 167 G CA 0.200 45.349 45.100 0.081 0.000 0.793 167 G HN 0.055 nan 8.290 nan 0.000 0.539 168 I N -0.600 119.901 120.570 -0.115 0.000 2.867 168 I HA 0.280 4.450 4.170 -0.000 0.000 0.265 168 I C 0.315 176.273 176.117 -0.265 0.000 1.162 168 I CA 0.125 61.261 61.300 -0.273 0.000 1.471 168 I CB -0.507 37.136 38.000 -0.594 0.000 1.123 168 I HN 0.013 nan 8.210 nan 0.000 0.440 169 F N 3.262 123.203 119.950 -0.014 0.000 2.530 169 F HA 0.342 4.869 4.527 -0.000 0.000 0.318 169 F C -2.175 173.734 175.800 0.182 0.000 1.356 169 F CA -2.267 55.797 58.000 0.106 0.000 1.135 169 F CB 0.279 39.389 39.000 0.182 0.000 1.315 169 F HN -0.117 nan 8.300 nan 0.000 0.549 170 P HA 0.044 nan 4.420 nan 0.000 0.271 170 P C 0.329 177.736 177.300 0.180 0.000 1.226 170 P CA 0.569 63.777 63.100 0.180 0.000 0.765 170 P CB 1.304 33.048 31.700 0.074 0.000 0.835 171 S N 2.221 118.048 115.700 0.210 0.000 3.521 171 S HA -0.203 4.267 4.470 -0.000 0.000 0.328 171 S C 1.241 175.873 174.600 0.054 0.000 1.165 171 S CA 1.236 59.504 58.200 0.113 0.000 0.941 171 S CB -2.317 60.918 63.200 0.059 0.000 0.951 171 S HN 1.087 nan 8.310 nan 0.000 0.539 172 G N -0.815 108.023 108.800 0.064 0.000 2.162 172 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 172 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 172 G C -0.090 175.015 174.900 0.342 0.000 0.976 172 G CA 0.550 45.684 45.100 0.056 0.000 0.655 172 G HN 0.717 nan 8.290 nan 0.000 0.533 173 L N -0.088 121.314 121.223 0.298 0.000 2.309 173 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 173 L C 0.576 177.544 176.870 0.163 0.000 1.036 173 L CA -1.339 53.688 54.840 0.311 0.000 0.806 173 L CB 1.191 43.312 42.059 0.104 0.000 1.220 173 L HN 0.130 nan 8.230 nan 0.000 0.429 174 F N 3.416 123.325 119.950 -0.068 0.000 2.541 174 F HA 0.093 4.620 4.527 0.000 0.000 0.378 174 F C 0.643 176.264 175.800 -0.299 0.000 1.068 174 F CA 0.157 57.767 58.000 -0.650 0.000 1.199 174 F CB 0.365 39.023 39.000 -0.570 0.000 1.091 174 F HN 0.466 nan 8.300 nan 0.000 0.555 175 Q N 4.908 124.100 119.800 -1.012 0.000 2.089 175 Q HA 0.184 4.524 4.340 -0.000 0.000 0.248 175 Q C 1.480 176.945 176.000 -0.891 0.000 0.828 175 Q CA 0.395 55.742 55.803 -0.760 0.000 1.102 175 Q CB 0.751 29.291 28.738 -0.331 0.000 1.221 175 Q HN 0.959 nan 8.270 nan 0.000 0.455 176 G N 2.330 110.110 108.800 -1.699 0.000 2.432 176 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 176 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 176 G C 1.066 175.774 174.900 -0.320 0.000 1.135 176 G CA 1.253 45.876 45.100 -0.795 0.000 0.767 176 G HN 0.420 nan 8.290 nan 0.000 0.550 177 D N 0.279 120.481 120.400 -0.331 0.000 2.363 177 D HA -0.069 4.571 4.640 -0.000 0.000 0.220 177 D C 1.756 178.060 176.300 0.006 0.000 0.994 177 D CA 1.285 55.294 54.000 0.015 0.000 0.890 177 D CB -0.654 40.243 40.800 0.162 0.000 0.906 177 D HN 0.375 nan 8.370 nan 0.000 0.530 178 T N -2.951 111.561 114.554 -0.070 0.000 3.266 178 T HA 0.231 4.581 4.350 -0.000 0.000 0.278 178 T C -0.039 174.635 174.700 -0.044 0.000 1.010 178 T CA -0.951 61.124 62.100 -0.041 0.000 0.909 178 T CB -1.192 67.635 68.868 -0.068 0.000 1.122 178 T HN 0.001 nan 8.240 nan 0.000 0.536 179 F N 2.902 122.765 119.950 -0.145 0.000 2.529 179 F HA 0.408 4.935 4.527 0.000 0.000 0.365 179 F C 0.744 176.495 175.800 -0.082 0.000 1.102 179 F CA -0.923 56.999 58.000 -0.130 0.000 1.271 179 F CB 0.671 39.576 39.000 -0.159 0.000 1.120 179 F HN 0.083 nan 8.300 nan 0.000 0.579 180 R N 7.325 127.365 120.500 -0.767 0.000 2.198 180 R HA 0.400 4.740 4.340 -0.000 0.000 0.339 180 R C -0.861 175.292 176.300 -0.244 0.000 1.020 180 R CA -0.554 55.323 56.100 -0.371 0.000 0.864 180 R CB 0.216 30.329 30.300 -0.311 0.000 1.105 180 R HN 0.744 nan 8.270 nan 0.000 0.463 181 I N 3.884 124.476 120.570 0.037 0.000 2.471 181 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 181 I C 1.392 177.541 176.117 0.054 0.000 1.079 181 I CA 0.143 61.526 61.300 0.139 0.000 1.398 181 I CB 1.805 39.937 38.000 0.219 0.000 1.403 181 I HN 0.734 nan 8.210 nan 0.000 0.530 182 T N 4.254 118.830 114.554 0.038 0.000 2.770 182 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 182 T C 0.807 175.516 174.700 0.015 0.000 1.039 182 T CA 0.960 63.062 62.100 0.003 0.000 1.142 182 T CB 0.026 68.890 68.868 -0.007 0.000 0.868 182 T HN 0.270 nan 8.240 nan 0.000 0.435 183 K N 1.617 122.033 120.400 0.028 0.000 2.258 183 K HA 0.577 4.897 4.320 -0.000 0.000 0.284 183 K C 0.949 177.565 176.600 0.027 0.000 1.051 183 K CA -0.513 55.794 56.287 0.033 0.000 0.923 183 K CB 1.086 33.617 32.500 0.051 0.000 1.046 183 K HN 0.121 nan 8.250 nan 0.000 0.474 184 A N 3.314 126.145 122.820 0.019 0.000 1.902 184 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 184 A C 1.271 178.835 177.584 -0.034 0.000 1.181 184 A CA 1.546 53.587 52.037 0.006 0.000 0.623 184 A CB -0.142 18.864 19.000 0.011 0.000 0.818 184 A HN 0.678 nan 8.150 nan 0.000 0.443 185 D N 0.139 120.497 120.400 -0.071 0.000 2.178 185 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 185 D C 2.153 178.103 176.300 -0.585 0.000 0.974 185 D CA 1.407 55.255 54.000 -0.253 0.000 0.841 185 D CB -0.377 40.317 40.800 -0.177 0.000 0.953 185 D HN 0.442 nan 8.370 nan 0.000 0.478 186 A N 1.001 123.590 122.820 -0.385 0.000 1.929 186 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 186 A C 2.291 179.989 177.584 0.189 0.000 1.176 186 A CA 1.766 53.628 52.037 -0.291 0.000 0.628 186 A CB -0.518 18.493 19.000 0.018 0.000 0.816 186 A HN 0.220 nan 8.150 nan 0.000 0.444 187 A N -0.244 122.664 122.820 0.147 0.000 2.015 187 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 187 A C 1.884 179.557 177.584 0.149 0.000 1.163 187 A CA 1.460 53.623 52.037 0.210 0.000 0.646 187 A CB -0.400 18.671 19.000 0.118 0.000 0.806 187 A HN 0.633 nan 8.150 nan 0.000 0.448 188 E N -1.204 119.020 120.200 0.041 0.000 2.047 188 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 188 E C 1.752 178.356 176.600 0.008 0.000 0.987 188 E CA 1.256 57.662 56.400 0.011 0.000 0.799 188 E CB -0.287 29.395 29.700 -0.030 0.000 0.752 188 E HN 0.729 nan 8.360 nan 0.000 0.449 189 F N 1.106 120.968 119.950 -0.146 0.000 2.095 189 F HA -0.251 4.275 4.527 -0.000 0.000 0.298 189 F C 2.145 177.907 175.800 -0.063 0.000 1.104 189 F CA 1.588 59.521 58.000 -0.111 0.000 1.232 189 F CB -0.208 38.703 39.000 -0.148 0.000 0.987 189 F HN 0.156 nan 8.300 nan 0.000 0.475 190 W N 2.275 123.517 121.300 -0.096 0.000 2.379 190 W HA -0.207 4.453 4.660 0.000 0.000 0.307 190 W C 2.633 179.030 176.519 -0.205 0.000 1.200 190 W CA 2.045 59.266 57.345 -0.207 0.000 1.297 190 W CB -0.737 28.672 29.460 -0.086 0.000 1.140 190 W HN 0.112 nan 8.180 nan 0.000 0.507 191 R N 1.093 121.680 120.500 0.146 0.000 2.091 191 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 191 R C 2.312 178.534 176.300 -0.130 0.000 1.136 191 R CA 1.954 58.095 56.100 0.069 0.000 0.959 191 R CB -0.392 29.953 30.300 0.075 0.000 0.856 191 R HN 0.097 nan 8.270 nan 0.000 0.437 192 K N -0.347 119.911 120.400 -0.236 0.000 2.031 192 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 192 K C 2.109 178.422 176.600 -0.479 0.000 1.049 192 K CA 1.260 57.370 56.287 -0.296 0.000 0.939 192 K CB -0.085 32.254 32.500 -0.268 0.000 0.717 192 K HN 0.240 nan 8.250 nan 0.000 0.438 193 A N 0.189 122.499 122.820 -0.849 0.000 1.929 193 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 193 A C 1.215 178.111 177.584 -1.146 0.000 1.176 193 A CA 1.283 52.585 52.037 -1.226 0.000 0.628 193 A CB -0.109 17.660 19.000 -2.053 0.000 0.816 193 A HN 0.252 nan 8.150 nan 0.000 0.444 194 F N -1.848 117.744 119.950 -0.597 0.000 2.781 194 F HA 0.415 4.942 4.527 -0.000 0.000 0.322 194 F C 1.689 177.316 175.800 -0.288 0.000 1.108 194 F CA -0.209 57.460 58.000 -0.551 0.000 1.179 194 F CB -0.161 38.205 39.000 -1.057 0.000 1.072 194 F HN 0.404 nan 8.300 nan 0.000 0.545 195 G N 1.424 110.177 108.800 -0.078 0.000 2.634 195 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.318 195 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.318 195 G C 0.995 175.996 174.900 0.169 0.000 1.207 195 G CA 0.896 46.017 45.100 0.035 0.000 0.987 195 G HN 0.374 nan 8.290 nan 0.000 0.547 196 E N 1.097 121.404 120.200 0.179 0.000 2.501 196 E HA 0.204 4.554 4.350 -0.000 0.000 0.201 196 E C 0.570 177.352 176.600 0.303 0.000 1.016 196 E CA -0.250 56.292 56.400 0.237 0.000 0.920 196 E CB 0.285 30.083 29.700 0.162 0.000 1.023 196 E HN 0.435 nan 8.360 nan 0.000 0.474 197 K N 0.627 121.211 120.400 0.307 0.000 2.550 197 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 197 K C 0.751 177.629 176.600 0.465 0.000 0.987 197 K CA 0.421 56.898 56.287 0.318 0.000 1.048 197 K CB 0.653 33.268 32.500 0.192 0.000 0.879 197 K HN -0.035 nan 8.250 nan 0.000 0.491 198 T N 2.233 117.003 114.554 0.361 0.000 3.035 198 T HA 0.118 4.468 4.350 -0.000 0.000 0.259 198 T C 0.444 175.344 174.700 0.332 0.000 1.078 198 T CA 0.472 62.741 62.100 0.281 0.000 1.132 198 T CB 0.087 69.122 68.868 0.278 0.000 0.900 198 T HN 0.477 nan 8.240 nan 0.000 0.480 199 I N 1.483 122.274 120.570 0.367 0.000 2.752 199 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 199 I C -1.888 174.394 176.117 0.275 0.000 1.219 199 I CA -1.141 60.375 61.300 0.360 0.000 1.030 199 I CB 2.109 40.315 38.000 0.343 0.000 1.259 199 I HN -0.086 nan 8.210 nan 0.000 0.423 200 V N 4.132 124.187 119.914 0.235 0.000 2.841 200 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 200 V C -2.824 173.328 176.094 0.097 0.000 1.090 200 V CA -2.283 60.033 62.300 0.027 0.000 0.930 200 V CB 1.511 33.024 31.823 -0.517 0.000 1.014 200 V HN 0.519 nan 8.190 nan 0.000 0.425 201 P HA -0.013 nan 4.420 nan 0.000 0.266 201 P C 0.716 177.957 177.300 -0.098 0.000 1.195 201 P CA 0.099 62.958 63.100 -0.401 0.000 0.768 201 P CB 0.414 31.904 31.700 -0.350 0.000 0.838 202 W N 5.459 126.663 121.300 -0.162 0.000 2.318 202 W HA -0.256 4.404 4.660 -0.000 0.000 0.313 202 W C 1.623 178.184 176.519 0.070 0.000 1.221 202 W CA 1.821 59.168 57.345 0.004 0.000 1.266 202 W CB -0.325 29.121 29.460 -0.023 0.000 1.150 202 W HN 0.386 nan 8.180 nan 0.000 0.496 203 K N 0.566 120.853 120.400 -0.188 0.000 2.063 203 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 203 K C 2.014 178.470 176.600 -0.240 0.000 1.048 203 K CA 2.231 58.355 56.287 -0.271 0.000 0.928 203 K CB -0.521 31.929 32.500 -0.082 0.000 0.713 203 K HN 0.035 nan 8.250 nan 0.000 0.442 204 S N 0.625 116.244 115.700 -0.134 0.000 2.383 204 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 204 S C 1.500 176.088 174.600 -0.021 0.000 1.026 204 S CA 1.158 59.325 58.200 -0.055 0.000 0.981 204 S CB -0.433 62.771 63.200 0.007 0.000 0.818 204 S HN 0.435 nan 8.310 nan 0.000 0.472 205 F N 2.873 122.696 119.950 -0.211 0.000 2.134 205 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 205 F C 2.448 178.129 175.800 -0.198 0.000 1.097 205 F CA 1.585 59.527 58.000 -0.096 0.000 1.264 205 F CB -0.234 38.671 39.000 -0.159 0.000 1.001 205 F HN 0.007 nan 8.300 nan 0.000 0.479 206 R N 0.179 120.320 120.500 -0.598 0.000 2.092 206 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 206 R C 2.233 178.341 176.300 -0.320 0.000 1.119 206 R CA 1.716 57.418 56.100 -0.664 0.000 0.970 206 R CB -0.454 29.286 30.300 -0.933 0.000 0.864 206 R HN 0.418 nan 8.270 nan 0.000 0.440 207 Q N -0.093 119.565 119.800 -0.236 0.000 2.061 207 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 207 Q C 2.143 178.110 176.000 -0.055 0.000 0.984 207 Q CA 1.975 57.718 55.803 -0.101 0.000 0.846 207 Q CB -0.124 28.559 28.738 -0.091 0.000 0.902 207 Q HN 0.485 nan 8.270 nan 0.000 0.421 208 A N 0.539 123.303 122.820 -0.093 0.000 1.877 208 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 208 A C 1.996 179.632 177.584 0.086 0.000 1.186 208 A CA 1.218 53.208 52.037 -0.078 0.000 0.620 208 A CB -0.686 18.165 19.000 -0.248 0.000 0.822 208 A HN 0.373 nan 8.150 nan 0.000 0.443 209 L N -0.502 120.673 121.223 -0.079 0.000 2.046 209 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 209 L C 2.360 179.198 176.870 -0.054 0.000 1.077 209 L CA 2.634 57.384 54.840 -0.151 0.000 0.747 209 L CB -0.885 40.898 42.059 -0.459 0.000 0.896 209 L HN 0.659 nan 8.230 nan 0.000 0.432 210 H N -0.792 118.210 119.070 -0.114 0.000 2.422 210 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 210 H C 1.555 176.854 175.328 -0.048 0.000 1.098 210 H CA 1.505 57.512 56.048 -0.069 0.000 1.315 210 H CB 0.422 30.142 29.762 -0.069 0.000 1.382 210 H HN 0.392 nan 8.280 nan 0.000 0.523 211 E N 0.258 120.383 120.200 -0.126 0.000 2.338 211 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 211 E C 2.199 178.714 176.600 -0.142 0.000 1.007 211 E CA 0.420 56.732 56.400 -0.148 0.000 0.849 211 E CB 0.300 29.968 29.700 -0.053 0.000 0.774 211 E HN 0.401 nan 8.360 nan 0.000 0.506 212 V N -0.401 119.441 119.914 -0.120 0.000 3.048 212 V HA 0.026 4.146 4.120 -0.000 0.000 0.241 212 V C 0.451 176.264 176.094 -0.469 0.000 1.129 212 V CA 0.437 62.602 62.300 -0.225 0.000 1.128 212 V CB 0.169 31.941 31.823 -0.086 0.000 0.849 212 V HN 0.149 nan 8.190 nan 0.000 0.475 213 H N 0.759 119.701 119.070 -0.213 0.000 2.866 213 H HA 0.373 4.929 4.556 -0.000 0.000 0.287 213 H C -2.729 172.495 175.328 -0.174 0.000 1.106 213 H CA -2.506 53.403 56.048 -0.232 0.000 1.396 213 H CB 1.160 30.722 29.762 -0.333 0.000 1.469 213 H HN 0.234 nan 8.280 nan 0.000 0.500 214 P HA 0.010 nan 4.420 nan 0.000 0.264 214 P C 0.224 177.621 177.300 0.161 0.000 1.183 214 P CA 0.339 63.353 63.100 -0.143 0.000 0.763 214 P CB 0.816 32.452 31.700 -0.107 0.000 0.807 215 I N 2.228 123.069 120.570 0.451 0.000 2.321 215 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 215 I C 1.341 177.577 176.117 0.200 0.000 0.998 215 I CA 0.016 61.475 61.300 0.265 0.000 1.227 215 I CB 1.351 39.477 38.000 0.210 0.000 1.368 215 I HN 0.345 nan 8.210 nan 0.000 0.466 216 S N 2.944 118.736 115.700 0.153 0.000 2.593 216 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 216 S C 0.451 175.103 174.600 0.085 0.000 0.966 216 S CA -0.037 58.233 58.200 0.116 0.000 0.914 216 S CB -0.230 63.029 63.200 0.098 0.000 0.776 216 S HN 0.720 nan 8.310 nan 0.000 0.523 217 S N -1.776 113.974 115.700 0.083 0.000 2.615 217 S HA 0.643 5.113 4.470 -0.000 0.000 0.268 217 S C 0.816 175.458 174.600 0.069 0.000 1.146 217 S CA -0.520 57.717 58.200 0.062 0.000 0.818 217 S CB 0.604 63.842 63.200 0.063 0.000 1.111 217 S HN 0.199 nan 8.310 nan 0.000 0.465 218 G N 0.175 109.009 108.800 0.057 0.000 2.448 218 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 218 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 218 G C 0.984 175.938 174.900 0.090 0.000 1.127 218 G CA 0.821 45.965 45.100 0.074 0.000 0.766 218 G HN 0.611 nan 8.290 nan 0.000 0.552 219 L N -0.187 121.084 121.223 0.080 0.000 2.109 219 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 219 L C 2.706 179.651 176.870 0.126 0.000 1.086 219 L CA 1.320 56.211 54.840 0.084 0.000 0.760 219 L CB -0.270 41.828 42.059 0.066 0.000 0.910 219 L HN 0.317 nan 8.230 nan 0.000 0.437 220 E N 0.406 120.697 120.200 0.152 0.000 2.077 220 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 220 E C 2.216 178.975 176.600 0.265 0.000 0.989 220 E CA 1.232 57.773 56.400 0.236 0.000 0.800 220 E CB -0.013 29.828 29.700 0.234 0.000 0.746 220 E HN 0.454 nan 8.360 nan 0.000 0.452 221 A N 0.491 123.437 122.820 0.211 0.000 1.933 221 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 221 A C 2.124 179.832 177.584 0.208 0.000 1.175 221 A CA 1.712 53.907 52.037 0.263 0.000 0.628 221 A CB -0.438 18.726 19.000 0.273 0.000 0.814 221 A HN 0.314 nan 8.150 nan 0.000 0.444 222 M N -0.796 118.872 119.600 0.112 0.000 2.236 222 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 222 M C 2.447 178.744 176.300 -0.005 0.000 1.070 222 M CA 1.109 56.400 55.300 -0.015 0.000 1.137 222 M CB -0.245 32.355 32.600 0.001 0.000 1.378 222 M HN 0.418 nan 8.290 nan 0.000 0.426 223 A N 0.431 123.328 122.820 0.129 0.000 1.933 223 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 223 A C 2.178 179.937 177.584 0.292 0.000 1.175 223 A CA 1.230 53.413 52.037 0.242 0.000 0.628 223 A CB -0.811 18.392 19.000 0.337 0.000 0.814 223 A HN 0.484 nan 8.150 nan 0.000 0.444 224 L N -0.622 120.670 121.223 0.115 0.000 2.044 224 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 224 L C 2.580 179.284 176.870 -0.277 0.000 1.075 224 L CA 2.153 56.802 54.840 -0.319 0.000 0.747 224 L CB -0.480 41.374 42.059 -0.341 0.000 0.903 224 L HN 0.534 nan 8.230 nan 0.000 0.435 225 K N -0.099 120.053 120.400 -0.413 0.000 2.059 225 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 225 K C 2.126 178.473 176.600 -0.421 0.000 1.050 225 K CA 2.229 57.965 56.287 -0.920 0.000 0.927 225 K CB -0.104 31.433 32.500 -1.606 0.000 0.714 225 K HN 0.456 nan 8.250 nan 0.000 0.447 226 S N -0.724 114.854 115.700 -0.204 0.000 2.436 226 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 226 S C 1.785 176.420 174.600 0.059 0.000 1.014 226 S CA 1.355 59.519 58.200 -0.060 0.000 0.950 226 S CB -0.299 62.896 63.200 -0.008 0.000 0.784 226 S HN 0.346 nan 8.310 nan 0.000 0.504 227 T N 2.827 117.449 114.554 0.113 0.000 2.737 227 T HA 0.137 4.487 4.350 -0.000 0.000 0.265 227 T C 1.751 176.545 174.700 0.157 0.000 1.038 227 T CA 1.581 63.821 62.100 0.232 0.000 1.144 227 T CB -0.357 68.734 68.868 0.371 0.000 0.866 227 T HN 0.423 nan 8.240 nan 0.000 0.434 228 I N 0.611 121.156 120.570 -0.042 0.000 2.400 228 I HA 0.022 4.192 4.170 -0.000 0.000 0.248 228 I C 1.081 177.181 176.117 -0.028 0.000 1.109 228 I CA 0.528 61.779 61.300 -0.082 0.000 1.425 228 I CB -0.130 37.668 38.000 -0.336 0.000 1.094 228 I HN 0.089 nan 8.210 nan 0.000 0.425 229 D N 2.141 122.498 120.400 -0.073 0.000 2.541 229 D HA 0.046 4.685 4.640 -0.000 0.000 0.231 229 D C 1.241 177.556 176.300 0.025 0.000 1.163 229 D CA 0.297 54.281 54.000 -0.026 0.000 1.077 229 D CB 0.132 40.869 40.800 -0.105 0.000 1.110 229 D HN 0.191 nan 8.370 nan 0.000 0.499 230 L N 1.470 122.727 121.223 0.057 0.000 2.201 230 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 230 L C 2.346 179.305 176.870 0.148 0.000 1.105 230 L CA 1.366 56.237 54.840 0.051 0.000 0.775 230 L CB -0.345 41.646 42.059 -0.114 0.000 0.913 230 L HN 0.390 nan 8.230 nan 0.000 0.440 231 T N -4.932 109.698 114.554 0.127 0.000 3.129 231 T HA -0.035 4.315 4.350 -0.000 0.000 0.251 231 T C 1.026 175.734 174.700 0.014 0.000 1.117 231 T CA 0.137 62.292 62.100 0.092 0.000 1.034 231 T CB -0.725 68.207 68.868 0.107 0.000 0.968 231 T HN 0.370 nan 8.240 nan 0.000 0.526 232 C N 3.265 122.576 119.300 0.019 0.000 4.235 232 C HA -0.117 4.342 4.460 -0.000 0.000 0.301 232 C C 1.054 176.033 174.990 -0.018 0.000 1.409 232 C CA 0.591 59.599 59.018 -0.017 0.000 2.024 232 C CB -3.078 24.641 27.740 -0.036 0.000 1.286 232 C HN 0.956 nan 8.230 nan 0.000 0.746 233 N N -1.073 117.645 118.700 0.031 0.000 2.235 233 N HA 0.144 4.884 4.740 -0.000 0.000 0.231 233 N C 0.063 175.685 175.510 0.187 0.000 1.177 233 N CA 0.391 53.484 53.050 0.072 0.000 0.874 233 N CB -0.042 38.474 38.487 0.048 0.000 1.097 233 N HN 0.550 nan 8.380 nan 0.000 0.518 234 D N -0.480 119.986 120.400 0.111 0.000 2.882 234 D HA -0.243 4.397 4.640 -0.000 0.000 0.229 234 D C -1.013 175.358 176.300 0.119 0.000 1.167 234 D CA 1.140 55.194 54.000 0.089 0.000 0.759 234 D CB -1.581 39.237 40.800 0.030 0.000 1.088 234 D HN 0.455 nan 8.370 nan 0.000 0.425 235 Y N -0.877 119.490 120.300 0.112 0.000 2.602 235 Y HA 0.548 5.098 4.550 -0.000 0.000 0.342 235 Y C 0.583 176.567 175.900 0.140 0.000 1.029 235 Y CA -1.180 57.005 58.100 0.142 0.000 1.080 235 Y CB 1.297 39.827 38.460 0.116 0.000 1.284 235 Y HN -0.203 nan 8.280 nan 0.000 0.485 236 I N 2.292 123.037 120.570 0.292 0.000 2.390 236 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 236 I C 0.155 176.433 176.117 0.269 0.000 1.016 236 I CA -0.696 60.696 61.300 0.153 0.000 1.151 236 I CB 0.679 38.560 38.000 -0.198 0.000 1.293 236 I HN 0.676 nan 8.210 nan 0.000 0.458 237 S N 4.781 120.626 115.700 0.241 0.000 2.596 237 S HA 0.176 4.646 4.470 -0.000 0.000 0.260 237 S C 1.203 175.783 174.600 -0.033 0.000 1.336 237 S CA -0.442 57.876 58.200 0.198 0.000 0.993 237 S CB 1.839 65.170 63.200 0.218 0.000 0.923 237 S HN 0.436 nan 8.310 nan 0.000 0.567 238 V N 1.235 120.946 119.914 -0.338 0.000 2.548 238 V HA -0.015 4.105 4.120 -0.000 0.000 0.249 238 V C 1.746 177.454 176.094 -0.643 0.000 1.055 238 V CA 1.858 63.603 62.300 -0.924 0.000 1.065 238 V CB -1.088 30.151 31.823 -0.973 0.000 0.681 238 V HN 0.868 nan 8.190 nan 0.000 0.462 239 F N 1.533 120.985 119.950 -0.829 0.000 2.095 239 F HA -0.202 4.324 4.527 -0.000 0.000 0.298 239 F C 2.282 177.955 175.800 -0.212 0.000 1.104 239 F CA 2.519 60.116 58.000 -0.671 0.000 1.232 239 F CB -0.227 38.464 39.000 -0.515 0.000 0.987 239 F HN 0.253 nan 8.300 nan 0.000 0.475 240 E N -0.625 119.583 120.200 0.014 0.000 2.110 240 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 240 E C 2.042 178.636 176.600 -0.010 0.000 0.988 240 E CA 1.370 57.766 56.400 -0.008 0.000 0.804 240 E CB -0.436 29.330 29.700 0.111 0.000 0.745 240 E HN 0.549 nan 8.360 nan 0.000 0.458 241 F N 1.959 121.831 119.950 -0.130 0.000 2.146 241 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 241 F C 1.896 177.737 175.800 0.069 0.000 1.096 241 F CA 1.754 59.771 58.000 0.028 0.000 1.275 241 F CB -0.130 38.865 39.000 -0.008 0.000 1.008 241 F HN -0.080 nan 8.300 nan 0.000 0.480 242 D N 0.483 120.845 120.400 -0.063 0.000 2.123 242 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 242 D C 2.193 178.392 176.300 -0.169 0.000 0.992 242 D CA 2.055 55.996 54.000 -0.098 0.000 0.833 242 D CB -0.362 40.476 40.800 0.063 0.000 0.954 242 D HN 0.437 nan 8.370 nan 0.000 0.455 243 I N -0.470 119.951 120.570 -0.249 0.000 2.127 243 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 243 I C 2.158 178.196 176.117 -0.131 0.000 1.075 243 I CA 1.074 62.233 61.300 -0.234 0.000 1.334 243 I CB -0.371 37.452 38.000 -0.295 0.000 1.040 243 I HN 0.054 nan 8.210 nan 0.000 0.405 244 F N 1.548 121.409 119.950 -0.148 0.000 2.146 244 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 244 F C 2.762 178.585 175.800 0.039 0.000 1.096 244 F CA 1.976 59.986 58.000 0.016 0.000 1.275 244 F CB -0.476 38.540 39.000 0.026 0.000 1.008 244 F HN 0.133 nan 8.300 nan 0.000 0.480 245 T N -1.848 112.697 114.554 -0.016 0.000 2.985 245 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 245 T C 2.046 176.704 174.700 -0.069 0.000 1.076 245 T CA 0.839 62.919 62.100 -0.034 0.000 1.135 245 T CB -0.470 68.342 68.868 -0.092 0.000 0.890 245 T HN 0.285 nan 8.240 nan 0.000 0.480 246 R N 0.845 121.273 120.500 -0.120 0.000 2.070 246 R HA 0.105 4.444 4.340 -0.000 0.000 0.233 246 R C 2.529 178.717 176.300 -0.188 0.000 1.137 246 R CA 1.566 57.592 56.100 -0.123 0.000 0.945 246 R CB -0.711 29.505 30.300 -0.139 0.000 0.845 246 R HN 0.366 nan 8.270 nan 0.000 0.430 247 L N -0.720 120.280 121.223 -0.372 0.000 2.141 247 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 247 L C 1.079 177.630 176.870 -0.531 0.000 1.094 247 L CA 1.006 55.499 54.840 -0.579 0.000 0.763 247 L CB -0.021 41.338 42.059 -1.166 0.000 0.908 247 L HN 0.119 nan 8.230 nan 0.000 0.437 248 F N -0.471 119.397 119.950 -0.136 0.000 2.708 248 F HA 0.164 4.691 4.527 0.000 0.000 0.300 248 F C 1.165 176.900 175.800 -0.109 0.000 1.118 248 F CA -1.098 56.820 58.000 -0.136 0.000 1.307 248 F CB -0.487 38.269 39.000 -0.407 0.000 0.986 248 F HN 0.095 nan 8.300 nan 0.000 0.522 249 Q N 2.495 122.311 119.800 0.027 0.000 2.469 249 Q HA 0.131 4.471 4.340 -0.000 0.000 0.279 249 Q C -2.530 173.470 176.000 0.000 0.000 1.097 249 Q CA -1.447 54.382 55.803 0.043 0.000 0.951 249 Q CB -0.022 28.744 28.738 0.046 0.000 1.297 249 Q HN 0.041 nan 8.270 nan 0.000 0.465 250 P HA -0.096 nan 4.420 nan 0.000 0.276 250 P C -0.049 177.310 177.300 0.098 0.000 1.244 250 P CA -0.492 62.636 63.100 0.046 0.000 0.801 250 P CB 0.404 32.115 31.700 0.020 0.000 1.006 251 W N 2.825 124.136 121.300 0.018 0.000 2.321 251 W HA -0.232 4.428 4.660 -0.000 0.000 0.306 251 W C 1.638 178.219 176.519 0.103 0.000 1.217 251 W CA 2.758 60.145 57.345 0.069 0.000 1.257 251 W CB -0.741 28.803 29.460 0.141 0.000 1.145 251 W HN 0.436 nan 8.180 nan 0.000 0.509 252 S N 0.093 115.880 115.700 0.145 0.000 2.423 252 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 252 S C 1.304 175.897 174.600 -0.013 0.000 1.014 252 S CA 1.188 59.447 58.200 0.098 0.000 0.965 252 S CB -0.768 62.497 63.200 0.108 0.000 0.785 252 S HN 0.215 nan 8.310 nan 0.000 0.495 253 S N 0.804 116.432 115.700 -0.120 0.000 2.525 253 S HA 0.433 4.903 4.470 -0.000 0.000 0.242 253 S C 0.764 175.200 174.600 -0.273 0.000 1.164 253 S CA -0.509 57.584 58.200 -0.179 0.000 1.154 253 S CB 0.186 63.274 63.200 -0.187 0.000 0.875 253 S HN 0.269 nan 8.310 nan 0.000 0.482 254 L N 1.924 122.860 121.223 -0.479 0.000 1.987 254 L HA -0.193 4.147 4.340 -0.000 0.000 0.230 254 L C 1.953 178.688 176.870 -0.226 0.000 1.089 254 L CA 2.176 56.738 54.840 -0.464 0.000 0.802 254 L CB -0.633 40.868 42.059 -0.930 0.000 0.905 254 L HN 0.553 nan 8.230 nan 0.000 0.441 255 L N -1.099 119.964 121.223 -0.268 0.000 2.275 255 L HA -0.136 4.203 4.340 -0.000 0.000 0.215 255 L C 2.684 179.634 176.870 0.134 0.000 1.119 255 L CA 1.195 56.059 54.840 0.039 0.000 0.790 255 L CB -0.611 41.480 42.059 0.052 0.000 0.919 255 L HN 0.401 nan 8.230 nan 0.000 0.443 256 R N 0.492 121.002 120.500 0.017 0.000 2.115 256 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 256 R C 1.936 178.282 176.300 0.077 0.000 1.100 256 R CA 1.123 57.244 56.100 0.034 0.000 0.980 256 R CB 0.037 30.330 30.300 -0.012 0.000 0.875 256 R HN 0.366 nan 8.270 nan 0.000 0.445 257 N N 0.022 118.755 118.700 0.054 0.000 2.216 257 N HA -0.182 4.558 4.740 -0.000 0.000 0.183 257 N C 1.197 176.853 175.510 0.245 0.000 1.017 257 N CA 1.250 54.408 53.050 0.181 0.000 0.861 257 N CB -0.490 38.069 38.487 0.119 0.000 0.986 257 N HN 0.380 nan 8.380 nan 0.000 0.428 258 W N 2.697 123.920 121.300 -0.130 0.000 2.381 258 W HA 0.044 4.704 4.660 -0.000 0.000 0.301 258 W C 1.812 178.187 176.519 -0.239 0.000 1.205 258 W CA 0.961 58.006 57.345 -0.500 0.000 1.285 258 W CB -0.466 28.540 29.460 -0.757 0.000 1.133 258 W HN -0.033 nan 8.180 nan 0.000 0.521 259 N N 0.229 118.757 118.700 -0.286 0.000 2.069 259 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 259 N C 1.797 177.153 175.510 -0.256 0.000 1.031 259 N CA 2.546 55.337 53.050 -0.431 0.000 0.852 259 N CB -0.815 37.563 38.487 -0.182 0.000 1.018 259 N HN 0.300 nan 8.380 nan 0.000 0.423 260 S N -0.275 115.394 115.700 -0.052 0.000 2.603 260 S HA 0.169 4.639 4.470 -0.000 0.000 0.220 260 S C 1.833 176.471 174.600 0.064 0.000 0.967 260 S CA 0.085 58.297 58.200 0.020 0.000 0.920 260 S CB 0.056 63.312 63.200 0.094 0.000 0.773 260 S HN 0.196 nan 8.310 nan 0.000 0.529 261 L N -0.400 120.840 121.223 0.029 0.000 2.577 261 L HA 0.486 4.826 4.340 -0.000 0.000 0.225 261 L C 2.145 179.009 176.870 -0.009 0.000 1.053 261 L CA 0.783 55.642 54.840 0.031 0.000 0.866 261 L CB 0.019 42.086 42.059 0.013 0.000 1.132 261 L HN 0.409 nan 8.230 nan 0.000 0.486 262 A N -1.416 121.251 122.820 -0.255 0.000 2.508 262 A HA 0.349 4.669 4.320 -0.000 0.000 0.250 262 A C 1.385 178.609 177.584 -0.599 0.000 1.208 262 A CA 0.071 51.680 52.037 -0.713 0.000 0.960 262 A CB 0.407 19.023 19.000 -0.640 0.000 1.099 262 A HN 0.053 nan 8.150 nan 0.000 0.542 263 V N -0.469 119.142 119.914 -0.506 0.000 2.908 263 V HA -0.008 4.112 4.120 -0.000 0.000 0.240 263 V C 2.321 178.309 176.094 -0.177 0.000 1.117 263 V CA 2.072 64.130 62.300 -0.403 0.000 1.133 263 V CB 0.333 31.807 31.823 -0.581 0.000 0.857 263 V HN 0.661 nan 8.190 nan 0.000 0.478 264 T N -3.341 111.131 114.554 -0.136 0.000 3.010 264 T HA 0.179 4.529 4.350 -0.000 0.000 0.257 264 T C 0.460 175.153 174.700 -0.012 0.000 1.020 264 T CA 0.002 62.058 62.100 -0.074 0.000 0.938 264 T CB -0.365 68.447 68.868 -0.093 0.000 1.049 264 T HN 0.488 nan 8.240 nan 0.000 0.522 265 H N 3.076 122.124 119.070 -0.037 0.000 2.604 265 H HA 0.347 4.903 4.556 -0.000 0.000 0.306 265 H C -1.451 173.874 175.328 -0.006 0.000 1.075 265 H CA -2.146 53.911 56.048 0.015 0.000 1.357 265 H CB 1.705 31.543 29.762 0.128 0.000 1.426 265 H HN -0.074 nan 8.280 nan 0.000 0.470 266 P HA -0.077 nan 4.420 nan 0.000 0.225 266 P C 1.239 178.535 177.300 -0.007 0.000 1.148 266 P CA 1.088 64.194 63.100 0.009 0.000 0.779 266 P CB 0.201 31.858 31.700 -0.072 0.000 0.780 267 G N -1.479 107.433 108.800 0.187 0.000 2.572 267 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 267 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 267 G C 0.195 174.511 174.900 -0.974 0.000 1.133 267 G CA -0.099 44.794 45.100 -0.346 0.000 0.791 267 G HN 0.281 nan 8.290 nan 0.000 0.538 268 Y N 1.273 121.026 120.300 -0.910 0.000 2.402 268 Y HA 0.392 4.942 4.550 -0.000 0.000 0.333 268 Y C 1.060 176.729 175.900 -0.386 0.000 1.076 268 Y CA -0.657 56.922 58.100 -0.869 0.000 1.299 268 Y CB 0.879 39.155 38.460 -0.307 0.000 1.197 268 Y HN -0.067 nan 8.280 nan 0.000 0.517 269 M N 5.645 124.705 119.600 -0.901 0.000 2.313 269 M HA 0.275 4.755 4.480 -0.000 0.000 0.273 269 M C 1.103 177.012 176.300 -0.652 0.000 1.049 269 M CA 0.581 55.527 55.300 -0.591 0.000 1.004 269 M CB -1.120 31.296 32.600 -0.307 0.000 1.461 269 M HN 0.905 nan 8.290 nan 0.000 0.514 270 A N 0.997 123.053 122.820 -1.273 0.000 5.798 270 A HA -0.278 4.042 4.320 -0.000 0.000 0.300 270 A C -0.219 177.187 177.584 -0.296 0.000 1.909 270 A CA 0.747 52.402 52.037 -0.636 0.000 0.724 270 A CB -1.661 17.205 19.000 -0.224 0.000 1.265 270 A HN 0.370 nan 8.150 nan 0.000 0.385 271 F N -0.343 119.599 119.950 -0.015 0.000 2.472 271 F HA 0.540 5.066 4.527 -0.000 0.000 0.364 271 F C 0.445 176.257 175.800 0.020 0.000 1.090 271 F CA 0.332 58.355 58.000 0.040 0.000 1.188 271 F CB 0.753 39.814 39.000 0.101 0.000 1.105 271 F HN 0.487 nan 8.300 nan 0.000 0.536 272 L N 2.129 123.464 121.223 0.187 0.000 2.409 272 L HA 0.475 4.815 4.340 -0.000 0.000 0.255 272 L C 0.003 176.969 176.870 0.161 0.000 1.027 272 L CA -0.697 54.225 54.840 0.137 0.000 0.834 272 L CB 2.289 44.391 42.059 0.071 0.000 1.426 272 L HN 0.353 nan 8.230 nan 0.000 0.411 273 T N -0.483 114.152 114.554 0.134 0.000 2.918 273 T HA 0.170 4.520 4.350 -0.000 0.000 0.283 273 T C 0.722 175.535 174.700 0.189 0.000 1.001 273 T CA 0.135 62.323 62.100 0.148 0.000 1.041 273 T CB 0.461 69.390 68.868 0.101 0.000 1.028 273 T HN 0.426 nan 8.240 nan 0.000 0.511 274 Y N 2.037 122.373 120.300 0.061 0.000 2.151 274 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 274 Y C 2.046 177.972 175.900 0.044 0.000 1.166 274 Y CA 1.864 59.997 58.100 0.055 0.000 1.163 274 Y CB -0.290 38.203 38.460 0.053 0.000 0.974 274 Y HN 0.664 nan 8.280 nan 0.000 0.511 275 D N -0.131 120.251 120.400 -0.031 0.000 2.178 275 D HA -0.152 4.487 4.640 -0.000 0.000 0.202 275 D C 1.934 178.175 176.300 -0.099 0.000 0.974 275 D CA 1.542 55.461 54.000 -0.135 0.000 0.841 275 D CB -0.202 40.564 40.800 -0.058 0.000 0.953 275 D HN 0.582 nan 8.370 nan 0.000 0.478 276 E N 0.254 120.441 120.200 -0.023 0.000 2.204 276 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 276 E C 2.214 178.809 176.600 -0.008 0.000 0.989 276 E CA 0.301 56.697 56.400 -0.007 0.000 0.824 276 E CB 0.181 29.895 29.700 0.024 0.000 0.756 276 E HN 0.075 nan 8.360 nan 0.000 0.477 277 V N 1.552 121.469 119.914 0.005 0.000 2.358 277 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 277 V C 2.139 178.213 176.094 -0.034 0.000 1.047 277 V CA 1.681 64.000 62.300 0.033 0.000 1.035 277 V CB -0.306 31.617 31.823 0.166 0.000 0.658 277 V HN 0.183 nan 8.190 nan 0.000 0.452 278 K N 0.055 120.344 120.400 -0.186 0.000 2.025 278 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 278 K C 2.324 178.879 176.600 -0.074 0.000 1.049 278 K CA 1.421 57.595 56.287 -0.189 0.000 0.933 278 K CB -0.416 31.879 32.500 -0.340 0.000 0.714 278 K HN 0.455 nan 8.250 nan 0.000 0.438 279 A N 1.576 124.356 122.820 -0.068 0.000 1.940 279 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 279 A C 2.103 179.692 177.584 0.009 0.000 1.176 279 A CA 1.651 53.671 52.037 -0.028 0.000 0.631 279 A CB -0.465 18.517 19.000 -0.031 0.000 0.814 279 A HN 0.242 nan 8.150 nan 0.000 0.446 280 R N -0.470 120.047 120.500 0.028 0.000 2.066 280 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 280 R C 1.885 178.282 176.300 0.162 0.000 1.131 280 R CA 1.546 57.695 56.100 0.081 0.000 0.955 280 R CB -0.350 29.989 30.300 0.066 0.000 0.851 280 R HN 0.502 nan 8.270 nan 0.000 0.432 281 L N 0.292 121.600 121.223 0.143 0.000 2.313 281 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 281 L C 2.451 179.447 176.870 0.209 0.000 1.119 281 L CA 0.640 55.620 54.840 0.233 0.000 0.809 281 L CB -0.270 41.883 42.059 0.157 0.000 0.933 281 L HN 0.296 nan 8.230 nan 0.000 0.449 282 Q N 0.708 120.567 119.800 0.100 0.000 2.248 282 Q HA -0.209 4.130 4.340 -0.000 0.000 0.208 282 Q C 1.831 177.849 176.000 0.030 0.000 0.984 282 Q CA 1.424 57.259 55.803 0.054 0.000 0.875 282 Q CB 0.137 28.882 28.738 0.011 0.000 0.910 282 Q HN 0.224 nan 8.270 nan 0.000 0.433 283 K N -0.776 119.609 120.400 -0.025 0.000 2.486 283 K HA -0.052 4.268 4.320 -0.000 0.000 0.194 283 K C 0.221 176.584 176.600 -0.394 0.000 1.033 283 K CA 0.564 56.727 56.287 -0.207 0.000 1.004 283 K CB 0.232 32.545 32.500 -0.310 0.000 0.798 283 K HN 0.274 nan 8.250 nan 0.000 0.495 284 F N -0.475 119.503 119.950 0.047 0.000 2.698 284 F HA 0.189 4.716 4.527 -0.000 0.000 0.304 284 F C 1.505 177.227 175.800 -0.131 0.000 1.108 284 F CA -0.628 57.308 58.000 -0.107 0.000 1.263 284 F CB -0.124 38.824 39.000 -0.088 0.000 1.013 284 F HN -0.202 nan 8.300 nan 0.000 0.532 285 I N 1.163 121.808 120.570 0.125 0.000 2.367 285 I HA -0.351 3.819 4.170 -0.000 0.000 0.256 285 I C 2.774 178.953 176.117 0.104 0.000 1.132 285 I CA 1.784 63.149 61.300 0.108 0.000 1.397 285 I CB -0.326 37.732 38.000 0.096 0.000 1.074 285 I HN 0.331 nan 8.210 nan 0.000 0.435 286 H N -0.390 118.729 119.070 0.082 0.000 2.547 286 H HA 0.138 4.694 4.556 -0.000 0.000 0.266 286 H C 0.681 176.073 175.328 0.107 0.000 0.988 286 H CA 0.101 56.192 56.048 0.073 0.000 1.147 286 H CB -0.301 29.479 29.762 0.030 0.000 1.365 286 H HN 0.301 nan 8.280 nan 0.000 0.589 287 K N 1.870 122.125 120.400 -0.242 0.000 2.687 287 K HA 0.316 4.636 4.320 -0.000 0.000 0.197 287 K C -3.073 173.608 176.600 0.136 0.000 1.049 287 K CA -2.016 54.217 56.287 -0.091 0.000 1.030 287 K CB 1.361 33.721 32.500 -0.233 0.000 1.261 287 K HN -0.026 nan 8.250 nan 0.000 0.565 288 P HA -0.017 nan 4.420 nan 0.000 0.263 288 P C 0.567 178.057 177.300 0.318 0.000 1.175 288 P CA 1.276 64.507 63.100 0.219 0.000 0.761 288 P CB 0.814 32.614 31.700 0.165 0.000 0.794 289 G N 1.528 110.517 108.800 0.316 0.000 2.213 289 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 289 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 289 G C 0.287 175.417 174.900 0.383 0.000 0.991 289 G CA -0.097 45.158 45.100 0.258 0.000 0.629 289 G HN 0.570 nan 8.290 nan 0.000 0.517 290 S N 0.804 116.776 115.700 0.453 0.000 2.537 290 S HA 0.539 5.009 4.470 -0.000 0.000 0.286 290 S C -0.274 174.544 174.600 0.363 0.000 1.299 290 S CA 0.800 59.194 58.200 0.324 0.000 1.067 290 S CB 0.359 63.611 63.200 0.088 0.000 0.864 290 S HN 1.401 nan 8.310 nan 0.000 0.494 291 Y N 0.987 121.347 120.300 0.101 0.000 2.552 291 Y HA 0.774 5.324 4.550 -0.000 0.000 0.337 291 Y C -1.059 174.859 175.900 0.030 0.000 1.094 291 Y CA -1.578 56.585 58.100 0.105 0.000 1.028 291 Y CB 0.721 39.237 38.460 0.094 0.000 1.321 291 Y HN 0.593 nan 8.280 nan 0.000 0.456 292 I N 0.723 121.284 120.570 -0.015 0.000 3.239 292 I HA 0.919 5.089 4.170 -0.000 0.000 0.314 292 I C -1.625 174.544 176.117 0.086 0.000 1.126 292 I CA -1.533 59.672 61.300 -0.159 0.000 0.973 292 I CB 2.808 40.702 38.000 -0.177 0.000 1.252 292 I HN 0.713 nan 8.210 nan 0.000 0.463 293 F N 0.655 120.585 119.950 -0.032 0.000 2.581 293 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 293 F C -0.823 175.051 175.800 0.123 0.000 1.113 293 F CA -0.862 57.156 58.000 0.029 0.000 0.935 293 F CB 1.437 40.384 39.000 -0.088 0.000 1.232 293 F HN 0.746 nan 8.300 nan 0.000 0.445 294 R N 2.742 123.454 120.500 0.353 0.000 2.771 294 R HA 0.813 5.153 4.340 -0.000 0.000 0.274 294 R C -1.937 174.471 176.300 0.179 0.000 0.987 294 R CA -1.069 55.133 56.100 0.171 0.000 0.908 294 R CB 1.903 32.250 30.300 0.079 0.000 1.213 294 R HN 0.810 nan 8.270 nan 0.000 0.468 295 L N 1.100 122.249 121.223 -0.123 0.000 2.418 295 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 295 L C 0.167 176.988 176.870 -0.081 0.000 1.143 295 L CA -0.601 54.009 54.840 -0.383 0.000 0.809 295 L CB 1.584 42.979 42.059 -1.106 0.000 1.124 295 L HN 0.746 nan 8.230 nan 0.000 0.456 296 S N 0.093 115.828 115.700 0.057 0.000 2.605 296 S HA 0.200 4.670 4.470 -0.000 0.000 0.308 296 S C 0.698 175.549 174.600 0.419 0.000 1.113 296 S CA -1.000 57.354 58.200 0.257 0.000 1.049 296 S CB 1.128 64.407 63.200 0.132 0.000 1.001 296 S HN 0.805 nan 8.310 nan 0.000 0.480 297 C N 3.177 122.753 119.300 0.459 0.000 2.449 297 C HA 0.096 4.556 4.460 -0.000 0.000 0.283 297 C C 2.158 177.272 174.990 0.207 0.000 1.453 297 C CA 0.982 60.169 59.018 0.281 0.000 1.779 297 C CB -2.178 25.559 27.740 -0.005 0.000 1.779 297 C HN 0.917 nan 8.230 nan 0.000 0.546 298 T N -2.867 111.797 114.554 0.183 0.000 3.044 298 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 298 T C 0.975 175.760 174.700 0.142 0.000 1.081 298 T CA 0.051 62.238 62.100 0.146 0.000 1.040 298 T CB -0.272 68.666 68.868 0.118 0.000 0.962 298 T HN 0.641 nan 8.240 nan 0.000 0.506 299 R N 1.396 121.981 120.500 0.142 0.000 2.983 299 R HA 0.470 4.809 4.340 -0.000 0.000 0.300 299 R C -0.719 175.628 176.300 0.078 0.000 1.367 299 R CA -0.369 55.790 56.100 0.098 0.000 1.564 299 R CB 0.350 30.684 30.300 0.056 0.000 1.314 299 R HN 0.320 nan 8.270 nan 0.000 0.622 300 L N 0.468 121.769 121.223 0.130 0.000 2.525 300 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 300 L C 1.430 178.260 176.870 -0.067 0.000 1.218 300 L CA 0.982 55.867 54.840 0.075 0.000 0.878 300 L CB 0.326 42.470 42.059 0.142 0.000 1.127 300 L HN 0.828 nan 8.230 nan 0.000 0.492 301 G N 1.612 110.300 108.800 -0.187 0.000 2.175 301 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 301 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 301 G C 0.119 174.826 174.900 -0.322 0.000 0.982 301 G CA -0.281 44.657 45.100 -0.270 0.000 0.641 301 G HN 0.597 nan 8.290 nan 0.000 0.527 302 Q N -1.307 118.305 119.800 -0.314 0.000 2.348 302 Q HA 0.604 4.944 4.340 -0.000 0.000 0.271 302 Q C -0.819 174.943 176.000 -0.397 0.000 1.067 302 Q CA -0.896 54.729 55.803 -0.296 0.000 0.839 302 Q CB 1.609 30.251 28.738 -0.161 0.000 1.354 302 Q HN 0.322 nan 8.270 nan 0.000 0.447 303 W N 0.268 121.477 121.300 -0.152 0.000 2.516 303 W HA 0.666 5.325 4.660 -0.001 0.000 0.343 303 W C -0.390 176.071 176.519 -0.096 0.000 1.094 303 W CA -0.568 56.711 57.345 -0.110 0.000 1.250 303 W CB 1.553 30.931 29.460 -0.137 0.000 1.308 303 W HN 0.582 nan 8.180 nan 0.000 0.588 304 A N 3.186 126.159 122.820 0.254 0.000 2.359 304 A HA 0.740 5.059 4.320 -0.000 0.000 0.303 304 A C -1.261 176.429 177.584 0.177 0.000 1.066 304 A CA -0.746 51.370 52.037 0.132 0.000 0.730 304 A CB 0.534 19.575 19.000 0.068 0.000 1.211 304 A HN 0.615 nan 8.150 nan 0.000 0.439 305 I N 2.746 123.379 120.570 0.105 0.000 2.312 305 I HA 0.453 4.622 4.170 -0.000 0.000 0.290 305 I C 0.898 177.128 176.117 0.188 0.000 1.008 305 I CA -0.244 61.103 61.300 0.080 0.000 1.226 305 I CB 1.743 39.628 38.000 -0.191 0.000 1.371 305 I HN 0.698 nan 8.210 nan 0.000 0.468 306 G N 5.994 114.950 108.800 0.259 0.000 2.348 306 G HA2 0.587 4.547 3.960 -0.000 0.000 0.312 306 G HA3 0.587 4.547 3.960 -0.000 0.000 0.312 306 G C -1.274 173.888 174.900 0.437 0.000 1.126 306 G CA -0.202 45.110 45.100 0.353 0.000 0.865 306 G HN 0.590 nan 8.290 nan 0.000 0.474 307 Y N -0.471 119.952 120.300 0.205 0.000 2.597 307 Y HA 0.669 5.219 4.550 -0.001 0.000 0.340 307 Y C -1.183 174.847 175.900 0.218 0.000 1.097 307 Y CA -1.932 56.316 58.100 0.247 0.000 1.037 307 Y CB 1.041 39.701 38.460 0.332 0.000 1.305 307 Y HN 0.396 nan 8.280 nan 0.000 0.463 308 V N 3.368 123.405 119.914 0.204 0.000 2.364 308 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 308 V C 0.410 176.578 176.094 0.123 0.000 1.036 308 V CA -0.050 62.308 62.300 0.096 0.000 0.880 308 V CB 0.773 32.697 31.823 0.168 0.000 0.991 308 V HN 1.032 nan 8.190 nan 0.000 0.460 309 T N 2.591 117.147 114.554 0.004 0.000 2.788 309 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 309 T C 1.497 176.273 174.700 0.128 0.000 0.984 309 T CA 0.057 62.220 62.100 0.106 0.000 0.972 309 T CB 1.380 70.269 68.868 0.035 0.000 1.039 309 T HN 0.693 nan 8.240 nan 0.000 0.530 310 A N 0.901 123.805 122.820 0.140 0.000 1.978 310 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 310 A C 1.853 179.484 177.584 0.078 0.000 1.170 310 A CA 1.657 53.755 52.037 0.101 0.000 0.636 310 A CB -0.911 18.140 19.000 0.084 0.000 0.810 310 A HN 0.974 nan 8.150 nan 0.000 0.448 311 D N -1.738 118.704 120.400 0.069 0.000 2.336 311 D HA 0.251 4.891 4.640 -0.000 0.000 0.228 311 D C 0.987 177.316 176.300 0.048 0.000 1.120 311 D CA 0.643 54.675 54.000 0.053 0.000 0.839 311 D CB -0.561 40.267 40.800 0.046 0.000 0.932 311 D HN 0.694 nan 8.370 nan 0.000 0.509 312 G N 0.800 109.633 108.800 0.055 0.000 2.221 312 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 312 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 312 G C -0.204 174.716 174.900 0.034 0.000 1.041 312 G CA 0.102 45.234 45.100 0.053 0.000 0.807 312 G HN 0.467 nan 8.290 nan 0.000 0.502 313 N N -1.213 117.496 118.700 0.015 0.000 2.563 313 N HA 0.785 5.525 4.740 -0.000 0.000 0.288 313 N C -0.160 175.324 175.510 -0.043 0.000 1.246 313 N CA -0.756 52.289 53.050 -0.007 0.000 0.946 313 N CB 1.260 39.740 38.487 -0.012 0.000 1.213 313 N HN 0.142 nan 8.380 nan 0.000 0.578 314 I N 1.566 122.109 120.570 -0.044 0.000 2.410 314 I HA 0.320 4.489 4.170 -0.000 0.000 0.286 314 I C -0.944 175.140 176.117 -0.056 0.000 1.009 314 I CA -0.332 60.930 61.300 -0.064 0.000 1.111 314 I CB 0.835 38.834 38.000 -0.001 0.000 1.262 314 I HN 0.191 nan 8.210 nan 0.000 0.443 315 L N 5.491 126.557 121.223 -0.263 0.000 2.313 315 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 315 L C -0.427 176.498 176.870 0.092 0.000 1.010 315 L CA -0.778 53.985 54.840 -0.128 0.000 0.814 315 L CB 1.890 43.805 42.059 -0.239 0.000 1.304 315 L HN 0.522 nan 8.230 nan 0.000 0.441 316 Q N 0.292 120.173 119.800 0.134 0.000 2.356 316 Q HA 0.547 4.887 4.340 -0.000 0.000 0.270 316 Q C -1.632 174.424 176.000 0.094 0.000 1.058 316 Q CA -0.431 55.428 55.803 0.092 0.000 0.802 316 Q CB 2.423 30.985 28.738 -0.292 0.000 1.303 316 Q HN 0.615 nan 8.270 nan 0.000 0.444 317 T N 4.104 118.726 114.554 0.112 0.000 2.861 317 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 317 T C -0.555 174.148 174.700 0.006 0.000 1.003 317 T CA -0.521 61.614 62.100 0.057 0.000 0.977 317 T CB 0.739 69.645 68.868 0.063 0.000 0.996 317 T HN 0.573 nan 8.240 nan 0.000 0.448 318 I N 4.329 124.882 120.570 -0.028 0.000 2.347 318 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 318 I C -2.236 173.795 176.117 -0.144 0.000 1.058 318 I CA -2.468 58.761 61.300 -0.117 0.000 1.202 318 I CB 1.024 38.884 38.000 -0.233 0.000 1.386 318 I HN 0.320 nan 8.210 nan 0.000 0.475 319 P HA -0.096 nan 4.420 nan 0.000 0.259 319 P C 0.040 177.274 177.300 -0.110 0.000 1.163 319 P CA 0.615 63.684 63.100 -0.052 0.000 0.760 319 P CB 0.408 32.088 31.700 -0.033 0.000 0.762 320 H N 1.566 120.643 119.070 0.012 0.000 3.266 320 H HA 0.051 4.607 4.556 0.000 0.000 0.246 320 H C 1.226 176.556 175.328 0.005 0.000 0.998 320 H CA 0.574 56.627 56.048 0.008 0.000 1.152 320 H CB 0.272 30.035 29.762 0.002 0.000 1.466 320 H HN 0.428 nan 8.280 nan 0.000 0.481 321 N N 1.816 120.595 118.700 0.132 0.000 2.054 321 N HA -0.103 4.637 4.740 -0.000 0.000 0.193 321 N C 0.629 176.164 175.510 0.042 0.000 1.066 321 N CA 0.932 54.023 53.050 0.069 0.000 0.853 321 N CB 0.020 38.538 38.487 0.053 0.000 1.048 321 N HN 0.161 nan 8.380 nan 0.000 0.431 322 K N 0.415 120.832 120.400 0.027 0.000 2.238 322 K HA 0.477 4.797 4.320 -0.000 0.000 0.239 322 K C -2.901 173.706 176.600 0.012 0.000 0.987 322 K CA -2.187 54.111 56.287 0.017 0.000 0.857 322 K CB 0.805 33.311 32.500 0.009 0.000 1.154 322 K HN -0.080 nan 8.250 nan 0.000 0.439 323 P HA -0.105 nan 4.420 nan 0.000 0.264 323 P C 0.876 178.151 177.300 -0.041 0.000 1.179 323 P CA -0.305 62.799 63.100 0.007 0.000 0.763 323 P CB 0.317 32.030 31.700 0.021 0.000 0.806 324 L N 3.799 124.935 121.223 -0.144 0.000 2.064 324 L HA -0.240 4.099 4.340 -0.000 0.000 0.216 324 L C 2.110 178.795 176.870 -0.309 0.000 1.077 324 L CA 1.900 56.503 54.840 -0.396 0.000 0.766 324 L CB -1.361 40.112 42.059 -0.977 0.000 0.890 324 L HN 0.317 nan 8.230 nan 0.000 0.435 325 F N -0.347 119.412 119.950 -0.319 0.000 2.120 325 F HA -0.312 4.214 4.527 -0.000 0.000 0.300 325 F C 2.633 178.336 175.800 -0.161 0.000 1.095 325 F CA 2.165 60.027 58.000 -0.229 0.000 1.249 325 F CB -0.154 38.764 39.000 -0.136 0.000 0.995 325 F HN 0.297 nan 8.300 nan 0.000 0.480 326 Q N 0.079 119.944 119.800 0.107 0.000 2.163 326 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 326 Q C 2.101 178.091 176.000 -0.016 0.000 0.954 326 Q CA 1.395 57.232 55.803 0.057 0.000 0.851 326 Q CB -0.456 28.314 28.738 0.054 0.000 0.928 326 Q HN 0.356 nan 8.270 nan 0.000 0.459 327 A N 0.262 123.052 122.820 -0.050 0.000 1.933 327 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 327 A C 2.008 179.589 177.584 -0.006 0.000 1.175 327 A CA 1.273 53.287 52.037 -0.038 0.000 0.628 327 A CB -0.688 18.275 19.000 -0.062 0.000 0.814 327 A HN 0.441 nan 8.150 nan 0.000 0.444 328 L N -0.881 120.269 121.223 -0.122 0.000 2.056 328 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 328 L C 2.478 179.324 176.870 -0.040 0.000 1.078 328 L CA 1.248 56.024 54.840 -0.107 0.000 0.749 328 L CB -0.573 41.296 42.059 -0.317 0.000 0.901 328 L HN 0.354 nan 8.230 nan 0.000 0.433 329 I N 0.041 120.561 120.570 -0.084 0.000 2.179 329 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 329 I C 2.138 178.264 176.117 0.015 0.000 1.088 329 I CA 1.320 62.598 61.300 -0.036 0.000 1.357 329 I CB -0.384 37.596 38.000 -0.033 0.000 1.051 329 I HN 0.246 nan 8.210 nan 0.000 0.409 330 D N 0.836 121.226 120.400 -0.018 0.000 2.097 330 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 330 D C 2.239 178.474 176.300 -0.109 0.000 0.989 330 D CA 1.639 55.612 54.000 -0.044 0.000 0.827 330 D CB -0.717 40.052 40.800 -0.051 0.000 0.966 330 D HN 0.400 nan 8.370 nan 0.000 0.456 331 G N -0.264 108.414 108.800 -0.205 0.000 2.443 331 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 331 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 331 G C 1.453 176.139 174.900 -0.357 0.000 1.131 331 G CA 0.140 44.894 45.100 -0.577 0.000 0.775 331 G HN 0.238 nan 8.290 nan 0.000 0.547 332 F N 2.550 122.350 119.950 -0.251 0.000 2.102 332 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 332 F C 2.890 178.571 175.800 -0.198 0.000 1.105 332 F CA 1.782 59.661 58.000 -0.201 0.000 1.239 332 F CB -0.033 38.888 39.000 -0.132 0.000 0.991 332 F HN 0.132 nan 8.300 nan 0.000 0.474 333 R N 0.155 120.639 120.500 -0.028 0.000 2.189 333 R HA -0.046 4.294 4.340 -0.000 0.000 0.218 333 R C 1.583 177.740 176.300 -0.238 0.000 1.074 333 R CA 1.467 57.491 56.100 -0.127 0.000 0.991 333 R CB -0.800 29.504 30.300 0.007 0.000 0.883 333 R HN 0.396 nan 8.270 nan 0.000 0.457 334 E N 0.478 120.523 120.200 -0.259 0.000 2.435 334 E HA 0.046 4.395 4.350 -0.000 0.000 0.195 334 E C 0.772 176.995 176.600 -0.628 0.000 1.029 334 E CA 0.456 56.656 56.400 -0.332 0.000 0.865 334 E CB 0.385 30.001 29.700 -0.140 0.000 0.833 334 E HN 0.621 nan 8.360 nan 0.000 0.510 335 G N 0.318 108.746 108.800 -0.620 0.000 2.148 335 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.203 335 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.203 335 G C 0.479 175.014 174.900 -0.608 0.000 0.993 335 G CA -0.023 44.688 45.100 -0.648 0.000 0.661 335 G HN 0.237 nan 8.290 nan 0.000 0.518 336 F N -0.542 119.168 119.950 -0.399 0.000 2.505 336 F HA 0.420 4.947 4.527 -0.000 0.000 0.289 336 F C 0.892 176.588 175.800 -0.173 0.000 1.101 336 F CA 0.031 57.837 58.000 -0.325 0.000 1.446 336 F CB 0.312 38.911 39.000 -0.668 0.000 1.123 336 F HN 0.173 nan 8.300 nan 0.000 0.564 337 Y N 1.069 121.238 120.300 -0.219 0.000 2.915 337 Y HA 0.397 4.947 4.550 -0.000 0.000 0.350 337 Y C 0.647 176.371 175.900 -0.293 0.000 1.061 337 Y CA -1.313 56.465 58.100 -0.536 0.000 1.179 337 Y CB -0.246 37.626 38.460 -0.980 0.000 1.180 337 Y HN -0.030 nan 8.280 nan 0.000 0.605 338 L N 0.012 121.216 121.223 -0.032 0.000 2.388 338 L HA 0.252 4.592 4.340 -0.000 0.000 0.209 338 L C -0.438 176.332 176.870 -0.166 0.000 1.061 338 L CA 0.674 55.307 54.840 -0.344 0.000 0.834 338 L CB 0.328 41.661 42.059 -1.210 0.000 1.029 338 L HN 0.163 nan 8.230 nan 0.000 0.473 339 F N 1.245 121.459 119.950 0.440 0.000 2.610 339 F HA 0.400 4.926 4.527 -0.000 0.000 0.355 339 F C -2.512 173.245 175.800 -0.072 0.000 1.140 339 F CA -3.159 54.938 58.000 0.161 0.000 1.037 339 F CB 0.552 39.574 39.000 0.037 0.000 1.287 339 F HN -0.245 nan 8.300 nan 0.000 0.457 340 P HA 0.086 nan 4.420 nan 0.000 0.282 340 P C 0.003 177.088 177.300 -0.358 0.000 1.262 340 P CA 0.055 62.835 63.100 -0.534 0.000 0.773 340 P CB 1.091 32.622 31.700 -0.281 0.000 0.879 341 D N 3.412 123.557 120.400 -0.425 0.000 2.702 341 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 341 D C 1.306 177.216 176.300 -0.650 0.000 1.164 341 D CA 2.025 55.791 54.000 -0.390 0.000 0.638 341 D CB -1.553 39.118 40.800 -0.216 0.000 1.041 341 D HN 0.788 nan 8.370 nan 0.000 0.422 342 G N -0.526 107.767 108.800 -0.844 0.000 2.196 342 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.268 342 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.268 342 G C 0.596 175.279 174.900 -0.361 0.000 0.975 342 G CA 0.762 45.207 45.100 -1.091 0.000 0.648 342 G HN 0.634 nan 8.290 nan 0.000 0.538 343 R N -0.403 119.997 120.500 -0.166 0.000 2.582 343 R HA 0.382 4.722 4.340 -0.000 0.000 0.271 343 R C 1.405 177.758 176.300 0.089 0.000 1.078 343 R CA 0.262 56.344 56.100 -0.029 0.000 1.127 343 R CB 0.226 30.514 30.300 -0.020 0.000 1.038 343 R HN 0.354 nan 8.270 nan 0.000 0.500 344 N N 0.272 119.011 118.700 0.065 0.000 2.250 344 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 344 N C -0.013 175.656 175.510 0.265 0.000 1.017 344 N CA 0.690 53.833 53.050 0.155 0.000 0.866 344 N CB 0.220 38.737 38.487 0.049 0.000 0.985 344 N HN 0.300 nan 8.380 nan 0.000 0.429 345 Q N 1.173 121.055 119.800 0.137 0.000 2.274 345 Q HA 0.230 4.569 4.340 -0.000 0.000 0.256 345 Q C -1.218 174.818 176.000 0.060 0.000 0.927 345 Q CA -0.137 55.721 55.803 0.092 0.000 0.939 345 Q CB 0.726 29.481 28.738 0.029 0.000 1.201 345 Q HN 0.137 nan 8.270 nan 0.000 0.426 346 N N 4.380 123.110 118.700 0.050 0.000 2.419 346 N HA 0.375 5.115 4.740 -0.000 0.000 0.277 346 N C -2.297 173.110 175.510 -0.172 0.000 1.006 346 N CA -1.750 51.289 53.050 -0.018 0.000 0.923 346 N CB 0.979 39.495 38.487 0.049 0.000 1.140 346 N HN 0.393 nan 8.380 nan 0.000 0.488 347 P HA -0.047 nan 4.420 nan 0.000 0.263 347 P C -1.076 176.064 177.300 -0.267 0.000 1.168 347 P CA 0.387 63.318 63.100 -0.282 0.000 0.759 347 P CB 0.416 31.849 31.700 -0.444 0.000 0.782 348 D N 1.787 122.050 120.400 -0.227 0.000 2.338 348 D HA 0.101 4.741 4.640 -0.000 0.000 0.255 348 D C 0.799 176.980 176.300 -0.198 0.000 1.237 348 D CA 0.118 53.982 54.000 -0.226 0.000 0.883 348 D CB 0.157 40.869 40.800 -0.145 0.000 1.087 348 D HN 0.275 nan 8.370 nan 0.000 0.485 349 L N 2.206 123.277 121.223 -0.253 0.000 2.554 349 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 349 L C 1.532 178.372 176.870 -0.048 0.000 1.104 349 L CA 0.035 54.690 54.840 -0.309 0.000 0.866 349 L CB -0.302 41.278 42.059 -0.799 0.000 1.047 349 L HN 0.432 nan 8.230 nan 0.000 0.468 350 T N 0.000 114.535 114.554 -0.032 0.000 3.816 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 350 T CA 0.000 62.132 62.100 0.054 0.000 1.349 350 T CB 0.000 68.873 68.868 0.009 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658