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 1ot5_1_B DATA FIRST_RESID 123 DATA SEQUENCE PVKEAEDKLS INDPLFERQW HLVNPSFPGS DINVLDLWYN NITGAGVVAA DATA SEQUENCE IVDDGLDYEN EDLKDNFCAE GSWDFNDNTN LPKPRLSDDY HGTRCAGEIA DATA SEQUENCE AKKGNNFcGV GVGYNAKISG IRILSGDITT EDEAASLIYG LDVNDIYSCS DATA SEQUENCE WGPADDGRHL QGPSDLVKKA LVKGVTEGRD SKGAIYVFAS GNGGTRGDNc DATA SEQUENCE NYDGYTNSIY SITIGAIDHK DLHPPYSEGc SAVMAVTYSS GSGEYIHSSD DATA SEQUENCE INGRcSNSHG GTSAAAPLAA GVYTLLLEAN PNLTWRDVQY LSILSAVGLE DATA SEQUENCE KNADGDWRDS AMGKKYSHRY GFGKIDAHKL IEMSKTWENV NAQTWFYLPT DATA SEQUENCE LYVSQSTNST EETLESVITI SEKSLQDANF KRIEHVTVTV DIDTEIRGTT DATA SEQUENCE TVDLISPAGI ISNLGVVRPR DVSSEGFKDW TFMSVAHWGE NGVGDWKIKV DATA SEQUENCE KTTENGHRID FHSWRLKLFG ESIDSSK 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 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P C 0.000 177.391 177.300 0.151 0.000 1.155 123 P CA 0.000 63.161 63.100 0.102 0.000 0.800 123 P CB 0.000 31.738 31.700 0.063 0.000 0.726 124 V N 0.863 120.856 119.914 0.132 0.000 2.427 124 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 124 V C 2.179 178.437 176.094 0.274 0.000 1.051 124 V CA 2.257 64.680 62.300 0.206 0.000 1.048 124 V CB -0.547 31.328 31.823 0.087 0.000 0.666 124 V HN 0.238 nan 8.190 nan 0.000 0.456 125 K N -0.104 120.396 120.400 0.166 0.000 2.062 125 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 125 K C 2.148 178.822 176.600 0.124 0.000 1.051 125 K CA 1.373 57.739 56.287 0.132 0.000 0.941 125 K CB -0.156 32.394 32.500 0.083 0.000 0.719 125 K HN 0.543 nan 8.250 nan 0.000 0.440 126 E N 0.578 120.855 120.200 0.128 0.000 2.118 126 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 126 E C 1.993 178.700 176.600 0.179 0.000 0.992 126 E CA 1.261 57.734 56.400 0.121 0.000 0.804 126 E CB -0.138 29.635 29.700 0.121 0.000 0.741 126 E HN 0.335 nan 8.360 nan 0.000 0.458 127 A N 1.536 124.512 122.820 0.260 0.000 1.872 127 A HA -0.205 4.115 4.320 -0.001 0.000 0.214 127 A C 1.957 179.608 177.584 0.111 0.000 1.187 127 A CA 1.264 53.490 52.037 0.314 0.000 0.614 127 A CB -0.381 18.860 19.000 0.402 0.000 0.826 127 A HN 0.141 nan 8.150 nan 0.000 0.442 128 E N -0.485 119.753 120.200 0.063 0.000 2.097 128 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 128 E C 1.591 178.164 176.600 -0.046 0.000 1.000 128 E CA 1.430 57.781 56.400 -0.082 0.000 0.804 128 E CB -0.207 29.508 29.700 0.026 0.000 0.740 128 E HN 0.662 nan 8.360 nan 0.000 0.454 129 D N 0.149 120.560 120.400 0.018 0.000 2.234 129 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 129 D C 1.768 178.073 176.300 0.007 0.000 0.962 129 D CA 0.927 54.933 54.000 0.009 0.000 0.855 129 D CB 0.203 41.015 40.800 0.021 0.000 0.951 129 D HN -0.044 nan 8.370 nan 0.000 0.500 130 K N -0.710 119.717 120.400 0.045 0.000 2.044 130 K HA 0.085 4.405 4.320 -0.001 0.000 0.204 130 K C 1.213 177.850 176.600 0.063 0.000 1.045 130 K CA 0.415 56.732 56.287 0.050 0.000 0.951 130 K CB 0.215 32.760 32.500 0.076 0.000 0.738 130 K HN 0.057 nan 8.250 nan 0.000 0.443 131 L N 1.504 122.769 121.223 0.071 0.000 2.612 131 L HA 0.146 4.486 4.340 -0.001 0.000 0.230 131 L C 0.013 176.793 176.870 -0.149 0.000 1.140 131 L CA 0.685 55.504 54.840 -0.035 0.000 0.896 131 L CB -0.681 41.303 42.059 -0.125 0.000 1.065 131 L HN 0.109 nan 8.230 nan 0.000 0.447 132 S N 0.625 116.258 115.700 -0.112 0.000 3.711 132 S HA -0.174 4.296 4.470 -0.001 0.000 0.374 132 S C 0.452 174.932 174.600 -0.199 0.000 0.969 132 S CA 0.223 58.349 58.200 -0.125 0.000 1.198 132 S CB -1.767 61.374 63.200 -0.099 0.000 0.903 132 S HN 0.344 nan 8.310 nan 0.000 0.493 133 I N 2.582 122.995 120.570 -0.261 0.000 2.301 133 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 133 I C 1.009 177.001 176.117 -0.207 0.000 1.046 133 I CA -0.373 60.711 61.300 -0.359 0.000 1.282 133 I CB 0.573 38.154 38.000 -0.698 0.000 1.409 133 I HN 0.386 nan 8.210 nan 0.000 0.484 134 N N 3.852 122.466 118.700 -0.143 0.000 2.234 134 N HA 0.055 4.795 4.740 -0.001 0.000 0.227 134 N C -0.568 174.924 175.510 -0.029 0.000 1.151 134 N CA -0.534 52.478 53.050 -0.063 0.000 0.865 134 N CB -0.083 38.376 38.487 -0.046 0.000 1.066 134 N HN 0.415 nan 8.380 nan 0.000 0.515 135 D N 1.626 122.000 120.400 -0.044 0.000 2.343 135 D HA 0.152 4.791 4.640 -0.001 0.000 0.255 135 D C -1.500 174.833 176.300 0.054 0.000 1.187 135 D CA -1.326 52.678 54.000 0.007 0.000 0.875 135 D CB 1.451 42.249 40.800 -0.002 0.000 1.136 135 D HN 0.039 nan 8.370 nan 0.000 0.469 136 P HA -0.184 nan 4.420 nan 0.000 0.215 136 P C 1.160 178.479 177.300 0.032 0.000 1.157 136 P CA 0.578 63.696 63.100 0.029 0.000 0.874 136 P CB 0.232 31.934 31.700 0.004 0.000 0.790 137 L N -2.406 118.827 121.223 0.017 0.000 2.376 137 L HA 0.015 4.354 4.340 -0.001 0.000 0.219 137 L C 2.058 178.940 176.870 0.021 0.000 1.133 137 L CA 0.970 55.810 54.840 -0.000 0.000 0.816 137 L CB -1.349 40.709 42.059 -0.001 0.000 0.933 137 L HN -0.144 nan 8.230 nan 0.000 0.449 138 F N 0.697 120.620 119.950 -0.044 0.000 2.147 138 F HA -0.288 4.238 4.527 -0.001 0.000 0.301 138 F C 2.283 178.061 175.800 -0.036 0.000 1.084 138 F CA 1.846 59.828 58.000 -0.031 0.000 1.268 138 F CB -0.080 38.908 39.000 -0.020 0.000 1.009 138 F HN 0.228 nan 8.300 nan 0.000 0.486 139 E N -0.389 119.769 120.200 -0.070 0.000 2.153 139 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 139 E C 2.085 178.570 176.600 -0.192 0.000 0.988 139 E CA 1.035 57.357 56.400 -0.130 0.000 0.811 139 E CB -0.063 29.625 29.700 -0.021 0.000 0.746 139 E HN 0.475 nan 8.360 nan 0.000 0.466 140 R N 0.188 120.550 120.500 -0.231 0.000 2.300 140 R HA 0.076 4.415 4.340 -0.001 0.000 0.199 140 R C 0.547 176.677 176.300 -0.283 0.000 0.920 140 R CA 0.064 55.967 56.100 -0.330 0.000 1.046 140 R CB 0.316 30.219 30.300 -0.662 0.000 0.984 140 R HN 0.105 nan 8.270 nan 0.000 0.493 141 Q N 1.552 121.180 119.800 -0.287 0.000 3.184 141 Q HA -0.031 4.308 4.340 -0.001 0.000 0.288 141 Q C 0.519 176.235 176.000 -0.473 0.000 1.412 141 Q CA -0.207 55.412 55.803 -0.307 0.000 0.991 141 Q CB -0.008 28.535 28.738 -0.324 0.000 1.688 141 Q HN 0.508 nan 8.270 nan 0.000 0.554 142 W N 1.460 122.685 121.300 -0.125 0.000 2.359 142 W HA -0.226 4.434 4.660 -0.001 0.000 0.275 142 W C 1.093 177.516 176.519 -0.160 0.000 1.217 142 W CA 1.174 58.441 57.345 -0.128 0.000 1.196 142 W CB -0.785 28.668 29.460 -0.012 0.000 1.129 142 W HN 0.580 nan 8.180 nan 0.000 0.566 143 H N -0.176 118.324 119.070 -0.951 0.000 2.491 143 H HA -0.050 4.505 4.556 -0.001 0.000 0.290 143 H C 1.788 176.903 175.328 -0.355 0.000 1.050 143 H CA 0.891 56.454 56.048 -0.808 0.000 1.309 143 H CB -0.796 28.422 29.762 -0.907 0.000 1.392 143 H HN 0.137 nan 8.280 nan 0.000 0.554 144 L N 0.977 121.723 121.223 -0.795 0.000 2.127 144 L HA 0.147 4.487 4.340 -0.001 0.000 0.203 144 L C 0.700 177.377 176.870 -0.322 0.000 1.080 144 L CA 0.590 55.129 54.840 -0.501 0.000 0.768 144 L CB 0.257 42.067 42.059 -0.416 0.000 0.924 144 L HN 0.266 nan 8.230 nan 0.000 0.444 145 V N 0.057 119.796 119.914 -0.292 0.000 2.697 145 V HA 0.420 4.539 4.120 -0.001 0.000 0.296 145 V C -1.296 174.746 176.094 -0.087 0.000 1.140 145 V CA -0.838 61.367 62.300 -0.158 0.000 0.921 145 V CB 1.683 33.440 31.823 -0.111 0.000 1.036 145 V HN 0.250 nan 8.190 nan 0.000 0.438 146 N N 8.707 127.406 118.700 -0.001 0.000 2.485 146 N HA 0.495 5.235 4.740 -0.001 0.000 0.243 146 N C -1.667 173.877 175.510 0.057 0.000 0.987 146 N CA -1.700 51.410 53.050 0.099 0.000 0.940 146 N CB 2.394 40.979 38.487 0.165 0.000 1.122 146 N HN 0.551 nan 8.380 nan 0.000 0.509 147 P HA -0.060 nan 4.420 nan 0.000 0.215 147 P C 1.348 178.612 177.300 -0.060 0.000 1.160 147 P CA 0.624 63.719 63.100 -0.009 0.000 0.869 147 P CB 0.410 32.103 31.700 -0.012 0.000 0.782 148 S N -0.901 114.761 115.700 -0.063 0.000 2.365 148 S HA -0.099 4.370 4.470 -0.001 0.000 0.225 148 S C 0.426 174.657 174.600 -0.616 0.000 1.039 148 S CA 1.094 59.125 58.200 -0.281 0.000 1.033 148 S CB -0.596 62.541 63.200 -0.105 0.000 0.887 148 S HN 0.050 nan 8.310 nan 0.000 0.447 149 F N 1.623 121.560 119.950 -0.021 0.000 2.552 149 F HA 0.459 4.985 4.527 -0.001 0.000 0.369 149 F C -2.665 173.119 175.800 -0.027 0.000 1.112 149 F CA -2.528 55.444 58.000 -0.047 0.000 1.129 149 F CB 1.152 40.087 39.000 -0.109 0.000 1.360 149 F HN -0.056 nan 8.300 nan 0.000 0.473 150 P HA 0.101 nan 4.420 nan 0.000 0.260 150 P C 0.950 178.289 177.300 0.066 0.000 1.172 150 P CA 1.461 64.586 63.100 0.042 0.000 0.760 150 P CB 0.608 32.313 31.700 0.009 0.000 0.773 151 G N 2.518 111.351 108.800 0.055 0.000 2.258 151 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.233 151 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.233 151 G C 0.630 175.592 174.900 0.103 0.000 1.006 151 G CA 0.010 45.150 45.100 0.066 0.000 0.620 151 G HN 0.508 nan 8.290 nan 0.000 0.511 152 S N 2.427 118.184 115.700 0.096 0.000 4.069 152 S HA 0.507 4.976 4.470 -0.001 0.000 0.192 152 S C -0.025 174.378 174.600 -0.328 0.000 1.441 152 S CA 0.608 58.841 58.200 0.054 0.000 0.994 152 S CB -0.139 63.104 63.200 0.072 0.000 1.456 152 S HN 0.919 nan 8.310 nan 0.000 0.458 153 D N -1.122 119.147 120.400 -0.218 0.000 2.677 153 D HA 0.197 4.837 4.640 -0.001 0.000 0.298 153 D C 0.746 177.116 176.300 0.116 0.000 1.250 153 D CA -0.972 52.861 54.000 -0.279 0.000 0.888 153 D CB 0.103 40.812 40.800 -0.151 0.000 1.397 153 D HN 0.129 nan 8.370 nan 0.000 0.461 154 I N -2.766 117.863 120.570 0.099 0.000 3.334 154 I HA 0.165 4.335 4.170 -0.001 0.000 0.282 154 I C 0.311 176.434 176.117 0.011 0.000 1.313 154 I CA 0.096 61.469 61.300 0.122 0.000 1.396 154 I CB -0.965 37.076 38.000 0.068 0.000 1.054 154 I HN 0.449 nan 8.210 nan 0.000 0.495 155 N N 0.862 119.538 118.700 -0.041 0.000 2.641 155 N HA -0.189 4.551 4.740 -0.001 0.000 0.267 155 N C 0.232 175.664 175.510 -0.130 0.000 1.087 155 N CA 0.837 53.845 53.050 -0.070 0.000 0.731 155 N CB -0.947 37.543 38.487 0.004 0.000 0.886 155 N HN 0.386 nan 8.380 nan 0.000 0.547 156 V N 1.890 121.622 119.914 -0.303 0.000 3.645 156 V HA 0.238 4.357 4.120 -0.001 0.000 0.275 156 V C 1.931 177.607 176.094 -0.696 0.000 1.356 156 V CA 0.451 62.448 62.300 -0.505 0.000 1.051 156 V CB -0.033 31.335 31.823 -0.758 0.000 0.828 156 V HN 0.504 nan 8.190 nan 0.000 0.441 157 L N 0.064 120.942 121.223 -0.575 0.000 1.990 157 L HA -0.221 4.119 4.340 -0.001 0.000 0.213 157 L C 2.293 178.808 176.870 -0.591 0.000 1.072 157 L CA 2.346 56.834 54.840 -0.586 0.000 0.755 157 L CB -0.754 41.070 42.059 -0.392 0.000 0.889 157 L HN 0.366 nan 8.230 nan 0.000 0.432 158 D N -0.129 120.125 120.400 -0.243 0.000 2.221 158 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 158 D C 2.341 178.724 176.300 0.138 0.000 0.982 158 D CA 1.113 55.138 54.000 0.042 0.000 0.857 158 D CB 0.031 40.846 40.800 0.024 0.000 0.934 158 D HN 0.365 nan 8.370 nan 0.000 0.475 159 L N -0.529 120.723 121.223 0.048 0.000 2.072 159 L HA -0.101 4.239 4.340 -0.001 0.000 0.205 159 L C 2.492 179.475 176.870 0.189 0.000 1.079 159 L CA 0.588 55.480 54.840 0.088 0.000 0.752 159 L CB -0.257 41.794 42.059 -0.015 0.000 0.906 159 L HN 0.102 nan 8.230 nan 0.000 0.436 160 W N -0.393 120.886 121.300 -0.034 0.000 2.363 160 W HA -0.171 4.488 4.660 -0.001 0.000 0.296 160 W C 2.487 179.085 176.519 0.131 0.000 1.212 160 W CA 0.526 57.880 57.345 0.014 0.000 1.260 160 W CB -1.046 28.413 29.460 -0.001 0.000 1.131 160 W HN 0.172 nan 8.180 nan 0.000 0.530 161 Y N 0.164 120.657 120.300 0.322 0.000 2.497 161 Y HA -0.101 4.449 4.550 -0.001 0.000 0.292 161 Y C 1.686 177.678 175.900 0.153 0.000 1.137 161 Y CA 0.684 58.905 58.100 0.202 0.000 1.285 161 Y CB -1.157 37.395 38.460 0.154 0.000 0.991 161 Y HN -0.012 nan 8.280 nan 0.000 0.556 162 N N -0.099 118.782 118.700 0.302 0.000 2.238 162 N HA -0.007 4.732 4.740 -0.001 0.000 0.222 162 N C 0.071 175.674 175.510 0.156 0.000 1.133 162 N CA 0.185 53.354 53.050 0.199 0.000 0.854 162 N CB -0.135 38.453 38.487 0.168 0.000 1.041 162 N HN 0.218 nan 8.380 nan 0.000 0.510 163 N N 0.482 119.288 118.700 0.177 0.000 2.776 163 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 163 N C -1.268 174.297 175.510 0.091 0.000 1.112 163 N CA 0.369 53.495 53.050 0.127 0.000 0.733 163 N CB -0.950 37.594 38.487 0.095 0.000 1.097 163 N HN 0.124 nan 8.380 nan 0.000 0.558 164 I N 1.551 122.190 120.570 0.115 0.000 2.310 164 I HA 0.215 4.385 4.170 -0.001 0.000 0.287 164 I C 1.359 177.522 176.117 0.077 0.000 1.073 164 I CA 0.192 61.538 61.300 0.078 0.000 1.216 164 I CB 0.113 38.158 38.000 0.075 0.000 1.415 164 I HN 0.362 nan 8.210 nan 0.000 0.480 165 T N -0.220 114.311 114.554 -0.039 0.000 3.170 165 T HA 0.312 4.662 4.350 -0.001 0.000 0.288 165 T C 1.102 175.687 174.700 -0.191 0.000 0.992 165 T CA 0.180 62.135 62.100 -0.241 0.000 0.909 165 T CB 0.502 69.028 68.868 -0.569 0.000 1.133 165 T HN 0.804 nan 8.240 nan 0.000 0.530 166 G N 1.370 110.134 108.800 -0.060 0.000 2.143 166 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.249 166 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.249 166 G C 0.350 175.236 174.900 -0.023 0.000 0.981 166 G CA -0.168 44.918 45.100 -0.024 0.000 0.665 166 G HN 1.277 nan 8.290 nan 0.000 0.528 167 A N -0.462 122.340 122.820 -0.031 0.000 2.462 167 A HA 0.693 5.013 4.320 -0.001 0.000 0.243 167 A C 1.990 179.574 177.584 -0.000 0.000 1.076 167 A CA 1.724 53.753 52.037 -0.013 0.000 0.773 167 A CB 0.199 19.194 19.000 -0.009 0.000 1.010 167 A HN 2.343 nan 8.150 nan 0.000 0.493 168 G N 0.561 109.362 108.800 0.002 0.000 2.176 168 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.253 168 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.253 168 G C 0.149 175.049 174.900 0.001 0.000 0.979 168 G CA 0.231 45.332 45.100 0.002 0.000 0.641 168 G HN 1.446 nan 8.290 nan 0.000 0.530 169 V N 0.449 120.364 119.914 0.002 0.000 2.667 169 V HA 0.749 4.869 4.120 -0.001 0.000 0.308 169 V C 0.273 176.361 176.094 -0.010 0.000 1.048 169 V CA -0.833 61.467 62.300 0.001 0.000 0.928 169 V CB 2.103 33.935 31.823 0.015 0.000 1.004 169 V HN 0.297 nan 8.190 nan 0.000 0.444 170 V N 2.793 122.689 119.914 -0.029 0.000 2.487 170 V HA 0.813 4.932 4.120 -0.001 0.000 0.298 170 V C 0.116 176.165 176.094 -0.075 0.000 1.028 170 V CA -0.487 61.784 62.300 -0.049 0.000 0.860 170 V CB 1.603 33.384 31.823 -0.070 0.000 0.991 170 V HN 1.022 nan 8.190 nan 0.000 0.427 171 A N 3.879 126.668 122.820 -0.052 0.000 2.331 171 A HA 0.939 5.258 4.320 -0.001 0.000 0.320 171 A C -0.073 177.475 177.584 -0.059 0.000 1.138 171 A CA -0.389 51.612 52.037 -0.061 0.000 0.790 171 A CB 1.421 20.426 19.000 0.009 0.000 1.206 171 A HN 1.283 nan 8.150 nan 0.000 0.470 172 A N 2.183 124.925 122.820 -0.129 0.000 2.304 172 A HA 0.687 5.006 4.320 -0.001 0.000 0.323 172 A C -0.770 176.873 177.584 0.098 0.000 1.195 172 A CA -0.383 51.636 52.037 -0.029 0.000 0.826 172 A CB 0.161 19.084 19.000 -0.128 0.000 1.184 172 A HN 0.649 nan 8.150 nan 0.000 0.496 173 I N 2.930 123.594 120.570 0.155 0.000 2.306 173 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 173 I C -0.144 176.115 176.117 0.237 0.000 1.036 173 I CA -0.066 61.342 61.300 0.179 0.000 1.221 173 I CB 1.455 39.540 38.000 0.141 0.000 1.385 173 I HN 0.296 nan 8.210 nan 0.000 0.472 174 V N 6.596 126.698 119.914 0.312 0.000 2.322 174 V HA 0.329 4.448 4.120 -0.001 0.000 0.258 174 V C 0.166 176.426 176.094 0.276 0.000 1.074 174 V CA 0.068 62.571 62.300 0.338 0.000 0.909 174 V CB 0.074 32.193 31.823 0.493 0.000 1.090 174 V HN 0.741 nan 8.190 nan 0.000 0.486 175 D N 2.728 123.210 120.400 0.136 0.000 4.040 175 D HA 0.130 4.769 4.640 -0.001 0.000 0.290 175 D C -0.256 176.032 176.300 -0.020 0.000 1.566 175 D CA -0.022 54.023 54.000 0.075 0.000 0.985 175 D CB 1.604 42.502 40.800 0.163 0.000 1.379 175 D HN 0.506 nan 8.370 nan 0.000 0.655 176 D N 0.133 120.522 120.400 -0.017 0.000 2.427 176 D HA 0.419 5.059 4.640 -0.001 0.000 0.224 176 D C 0.828 177.109 176.300 -0.031 0.000 1.157 176 D CA 0.111 54.079 54.000 -0.054 0.000 0.828 176 D CB 0.318 41.060 40.800 -0.096 0.000 0.974 176 D HN 0.688 nan 8.370 nan 0.000 0.498 177 G N -0.092 108.712 108.800 0.007 0.000 2.479 177 G HA2 0.299 4.258 3.960 -0.001 0.000 0.686 177 G HA3 0.299 4.258 3.960 -0.001 0.000 0.686 177 G C -1.774 173.139 174.900 0.021 0.000 1.295 177 G CA -0.622 44.488 45.100 0.016 0.000 0.922 177 G HN 0.753 nan 8.290 nan 0.000 0.582 178 L N -0.632 120.604 121.223 0.023 0.000 2.516 178 L HA 0.782 5.122 4.340 -0.001 0.000 0.267 178 L C -0.686 176.114 176.870 -0.118 0.000 0.957 178 L CA -0.968 53.876 54.840 0.008 0.000 0.860 178 L CB 2.086 44.215 42.059 0.118 0.000 1.265 178 L HN 0.662 nan 8.230 nan 0.000 0.403 179 D N 3.407 123.703 120.400 -0.173 0.000 2.385 179 D HA 0.021 4.661 4.640 -0.001 0.000 0.260 179 D C 0.704 176.790 176.300 -0.356 0.000 1.326 179 D CA 0.163 53.963 54.000 -0.334 0.000 1.023 179 D CB 0.210 40.889 40.800 -0.202 0.000 1.083 179 D HN 0.589 nan 8.370 nan 0.000 0.517 180 Y N 1.168 121.233 120.300 -0.391 0.000 2.616 180 Y HA 0.128 4.678 4.550 -0.001 0.000 0.296 180 Y C 1.433 177.147 175.900 -0.310 0.000 1.154 180 Y CA 0.243 57.981 58.100 -0.603 0.000 1.325 180 Y CB -0.350 37.227 38.460 -1.472 0.000 1.007 180 Y HN 0.277 nan 8.280 nan 0.000 0.542 181 E N 0.522 120.518 120.200 -0.340 0.000 2.447 181 E HA -0.049 4.300 4.350 -0.001 0.000 0.195 181 E C 0.406 176.934 176.600 -0.119 0.000 1.028 181 E CA -0.244 56.057 56.400 -0.167 0.000 0.876 181 E CB 0.044 29.605 29.700 -0.233 0.000 0.885 181 E HN 0.385 nan 8.360 nan 0.000 0.500 182 N N 1.821 120.457 118.700 -0.106 0.000 2.458 182 N HA -0.105 4.634 4.740 -0.001 0.000 0.258 182 N C 0.780 176.276 175.510 -0.023 0.000 1.219 182 N CA 0.343 53.378 53.050 -0.026 0.000 0.902 182 N CB 0.948 39.461 38.487 0.044 0.000 1.076 182 N HN -0.005 nan 8.380 nan 0.000 0.455 183 E N 2.288 122.403 120.200 -0.142 0.000 2.160 183 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 183 E C 0.298 176.906 176.600 0.013 0.000 0.991 183 E CA 1.366 57.603 56.400 -0.272 0.000 0.810 183 E CB 0.063 29.164 29.700 -0.999 0.000 0.742 183 E HN 0.624 nan 8.360 nan 0.000 0.466 184 D N -1.005 119.556 120.400 0.268 0.000 2.350 184 D HA 0.095 4.734 4.640 -0.001 0.000 0.213 184 D C 1.487 177.887 176.300 0.166 0.000 1.031 184 D CA 0.192 54.353 54.000 0.270 0.000 0.861 184 D CB 0.404 41.399 40.800 0.325 0.000 0.926 184 D HN 0.128 nan 8.370 nan 0.000 0.520 185 L N -0.225 121.080 121.223 0.136 0.000 2.653 185 L HA 0.128 4.468 4.340 -0.001 0.000 0.230 185 L C 2.186 179.147 176.870 0.153 0.000 1.055 185 L CA -0.030 54.893 54.840 0.137 0.000 0.880 185 L CB -0.069 42.059 42.059 0.115 0.000 1.195 185 L HN -0.074 nan 8.230 nan 0.000 0.492 186 K N 0.419 120.881 120.400 0.104 0.000 2.107 186 K HA -0.301 4.019 4.320 -0.001 0.000 0.211 186 K C 1.519 178.216 176.600 0.161 0.000 1.049 186 K CA 2.249 58.607 56.287 0.118 0.000 0.927 186 K CB -0.447 32.086 32.500 0.055 0.000 0.714 186 K HN 0.177 nan 8.250 nan 0.000 0.452 187 D N 0.875 121.347 120.400 0.120 0.000 2.097 187 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 187 D C 1.342 177.718 176.300 0.126 0.000 0.984 187 D CA 0.978 55.041 54.000 0.106 0.000 0.826 187 D CB -0.103 40.742 40.800 0.074 0.000 0.973 187 D HN 0.296 nan 8.370 nan 0.000 0.460 188 N N -0.065 118.722 118.700 0.144 0.000 2.398 188 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 188 N C 0.303 175.911 175.510 0.164 0.000 1.122 188 N CA -0.178 52.950 53.050 0.131 0.000 0.866 188 N CB -0.082 38.478 38.487 0.123 0.000 0.970 188 N HN 0.152 nan 8.380 nan 0.000 0.462 189 F N 1.622 121.611 119.950 0.066 0.000 2.572 189 F HA 0.052 4.579 4.527 -0.001 0.000 0.370 189 F C 0.324 176.151 175.800 0.045 0.000 1.103 189 F CA -0.777 57.266 58.000 0.071 0.000 1.286 189 F CB 0.521 39.580 39.000 0.099 0.000 1.105 189 F HN -0.090 nan 8.300 nan 0.000 0.583 190 C N 7.995 126.767 119.300 -0.879 0.000 2.362 190 C HA 0.664 5.124 4.460 -0.001 0.000 0.309 190 C C 1.181 175.575 174.990 -0.993 0.000 1.110 190 C CA -0.127 58.485 59.018 -0.677 0.000 1.485 190 C CB -1.042 26.515 27.740 -0.305 0.000 1.949 190 C HN 1.068 nan 8.230 nan 0.000 0.419 191 A N 2.993 125.284 122.820 -0.882 0.000 2.019 191 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 191 A C 2.055 179.558 177.584 -0.134 0.000 1.164 191 A CA 1.555 53.320 52.037 -0.453 0.000 0.644 191 A CB -0.306 18.633 19.000 -0.101 0.000 0.805 191 A HN 0.915 nan 8.150 nan 0.000 0.449 192 E N -0.746 119.385 120.200 -0.115 0.000 2.012 192 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 192 E C 2.019 178.676 176.600 0.095 0.000 1.007 192 E CA 1.170 57.569 56.400 -0.001 0.000 0.816 192 E CB -0.399 29.278 29.700 -0.039 0.000 0.762 192 E HN 0.579 nan 8.360 nan 0.000 0.451 193 G N 0.424 109.248 108.800 0.039 0.000 2.776 193 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.209 193 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.209 193 G C 0.432 175.554 174.900 0.370 0.000 1.145 193 G CA 0.052 45.242 45.100 0.150 0.000 0.791 193 G HN 0.021 nan 8.290 nan 0.000 0.530 194 S N -0.716 115.155 115.700 0.285 0.000 2.646 194 S HA 0.680 5.150 4.470 -0.001 0.000 0.276 194 S C -1.013 173.757 174.600 0.284 0.000 1.222 194 S CA -0.615 57.755 58.200 0.283 0.000 1.014 194 S CB 1.613 64.940 63.200 0.212 0.000 0.991 194 S HN 0.386 nan 8.310 nan 0.000 0.533 195 W N 1.520 122.717 121.300 -0.172 0.000 3.499 195 W HA 0.175 4.835 4.660 -0.001 0.000 0.288 195 W C -2.458 173.851 176.519 -0.350 0.000 1.258 195 W CA -0.417 56.625 57.345 -0.506 0.000 1.203 195 W CB 1.318 29.922 29.460 -1.427 0.000 1.325 195 W HN 0.608 nan 8.180 nan 0.000 0.564 196 D N 3.619 123.319 120.400 -1.165 0.000 2.453 196 D HA 0.279 4.919 4.640 -0.001 0.000 0.238 196 D C 0.067 176.004 176.300 -0.605 0.000 1.088 196 D CA -0.289 53.342 54.000 -0.616 0.000 0.854 196 D CB 0.532 41.045 40.800 -0.479 0.000 1.076 196 D HN 0.182 nan 8.370 nan 0.000 0.533 197 F N 1.952 121.877 119.950 -0.041 0.000 2.387 197 F HA 0.037 4.564 4.527 -0.001 0.000 0.294 197 F C 2.168 177.975 175.800 0.012 0.000 1.093 197 F CA -0.167 57.896 58.000 0.104 0.000 1.420 197 F CB -0.018 39.066 39.000 0.141 0.000 1.086 197 F HN 0.273 nan 8.300 nan 0.000 0.531 198 N N 0.238 119.024 118.700 0.143 0.000 2.009 198 N HA -0.165 4.575 4.740 -0.001 0.000 0.195 198 N C 0.381 175.898 175.510 0.012 0.000 1.076 198 N CA 1.307 54.389 53.050 0.054 0.000 0.863 198 N CB -0.769 37.722 38.487 0.006 0.000 1.062 198 N HN 0.075 nan 8.380 nan 0.000 0.425 199 D N 1.559 121.939 120.400 -0.033 0.000 2.295 199 D HA 0.176 4.816 4.640 -0.001 0.000 0.248 199 D C 0.088 176.335 176.300 -0.088 0.000 1.154 199 D CA 0.013 53.984 54.000 -0.049 0.000 0.857 199 D CB -0.116 40.651 40.800 -0.055 0.000 1.117 199 D HN 0.194 nan 8.370 nan 0.000 0.468 200 N N 1.514 120.177 118.700 -0.062 0.000 4.307 200 N HA -0.197 4.543 4.740 -0.001 0.000 0.264 200 N C -0.858 174.568 175.510 -0.140 0.000 0.892 200 N CA 1.181 54.181 53.050 -0.082 0.000 0.997 200 N CB -0.508 37.913 38.487 -0.111 0.000 0.808 200 N HN 0.551 nan 8.380 nan 0.000 0.600 201 T N -0.713 113.723 114.554 -0.197 0.000 2.965 201 T HA 0.622 4.972 4.350 -0.001 0.000 0.306 201 T C 0.072 174.335 174.700 -0.728 0.000 0.991 201 T CA -0.240 61.669 62.100 -0.318 0.000 1.001 201 T CB 1.413 70.423 68.868 0.237 0.000 0.984 201 T HN 0.903 nan 8.240 nan 0.000 0.446 202 N N 2.312 120.076 118.700 -1.560 0.000 2.621 202 N HA 0.134 4.874 4.740 -0.001 0.000 0.362 202 N C -1.088 173.895 175.510 -0.879 0.000 0.552 202 N CA -0.760 51.642 53.050 -1.079 0.000 1.703 202 N CB 0.382 38.598 38.487 -0.451 0.000 1.399 202 N HN 0.600 nan 8.380 nan 0.000 1.904 203 L N -0.775 120.129 121.223 -0.532 0.000 2.549 203 L HA 0.623 4.963 4.340 -0.001 0.000 0.259 203 L C -2.568 174.246 176.870 -0.094 0.000 0.934 203 L CA -1.230 53.458 54.840 -0.253 0.000 0.865 203 L CB 2.412 44.372 42.059 -0.166 0.000 1.352 203 L HN 0.002 nan 8.230 nan 0.000 0.410 204 P HA -0.278 nan 4.420 nan 0.000 0.225 204 P C -0.298 177.058 177.300 0.093 0.000 1.155 204 P CA 1.517 64.691 63.100 0.123 0.000 0.863 204 P CB -0.134 31.732 31.700 0.276 0.000 0.774 205 K N 0.424 120.932 120.400 0.180 0.000 2.464 205 K HA -0.122 4.197 4.320 -0.001 0.000 0.265 205 K C -2.250 174.289 176.600 -0.102 0.000 1.055 205 K CA -0.257 55.983 56.287 -0.078 0.000 1.161 205 K CB -0.401 32.084 32.500 -0.025 0.000 0.804 205 K HN 0.069 nan 8.250 nan 0.000 0.486 206 P HA 0.093 nan 4.420 nan 0.000 0.276 206 P C -0.482 176.770 177.300 -0.080 0.000 1.235 206 P CA -0.120 62.925 63.100 -0.092 0.000 0.772 206 P CB 1.226 32.871 31.700 -0.093 0.000 0.871 207 R N 1.988 122.454 120.500 -0.056 0.000 2.225 207 R HA 0.254 4.594 4.340 -0.001 0.000 0.194 207 R C 0.574 176.856 176.300 -0.030 0.000 0.949 207 R CA -0.025 56.047 56.100 -0.046 0.000 1.088 207 R CB -0.013 30.260 30.300 -0.044 0.000 1.106 207 R HN 0.365 nan 8.270 nan 0.000 0.566 208 L N 1.249 122.460 121.223 -0.021 0.000 2.439 208 L HA 0.135 4.475 4.340 -0.001 0.000 0.261 208 L C 1.644 178.520 176.870 0.010 0.000 1.153 208 L CA -0.233 54.603 54.840 -0.007 0.000 0.808 208 L CB 1.355 43.411 42.059 -0.004 0.000 1.126 208 L HN 0.158 nan 8.230 nan 0.000 0.460 209 S N -0.736 114.974 115.700 0.016 0.000 2.500 209 S HA -0.148 4.322 4.470 -0.001 0.000 0.239 209 S C 0.829 175.473 174.600 0.074 0.000 0.989 209 S CA 0.999 59.216 58.200 0.029 0.000 0.951 209 S CB -0.366 62.843 63.200 0.016 0.000 0.759 209 S HN 0.837 nan 8.310 nan 0.000 0.523 210 D N 0.085 120.542 120.400 0.094 0.000 2.501 210 D HA 0.121 4.761 4.640 -0.001 0.000 0.226 210 D C -0.772 175.629 176.300 0.168 0.000 1.198 210 D CA -0.426 53.696 54.000 0.204 0.000 0.830 210 D CB -0.412 40.487 40.800 0.165 0.000 1.014 210 D HN 0.102 nan 8.370 nan 0.000 0.496 211 D N 1.042 121.488 120.400 0.078 0.000 2.896 211 D HA 0.044 4.683 4.640 -0.001 0.000 0.240 211 D C 0.491 176.789 176.300 -0.003 0.000 1.193 211 D CA -0.325 53.663 54.000 -0.019 0.000 0.983 211 D CB -0.196 40.587 40.800 -0.028 0.000 1.074 211 D HN 0.481 nan 8.370 nan 0.000 0.496 212 Y N -2.226 118.092 120.300 0.030 0.000 2.535 212 Y HA 0.178 4.728 4.550 -0.001 0.000 0.266 212 Y C 2.054 177.974 175.900 0.032 0.000 1.088 212 Y CA 0.209 58.318 58.100 0.014 0.000 1.285 212 Y CB -0.327 38.139 38.460 0.009 0.000 1.166 212 Y HN 0.183 nan 8.280 nan 0.000 0.525 213 H N 1.047 119.445 119.070 -1.119 0.000 2.289 213 H HA -0.158 4.398 4.556 -0.001 0.000 0.296 213 H C 2.245 177.441 175.328 -0.221 0.000 1.091 213 H CA 1.941 57.587 56.048 -0.671 0.000 1.274 213 H CB -0.404 28.997 29.762 -0.602 0.000 1.364 213 H HN 0.605 nan 8.280 nan 0.000 0.490 214 G N -0.675 108.065 108.800 -0.100 0.000 2.446 214 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 214 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 214 G C 1.793 176.658 174.900 -0.058 0.000 1.168 214 G CA 1.373 46.448 45.100 -0.042 0.000 0.771 214 G HN 0.384 nan 8.290 nan 0.000 0.551 215 T N 0.692 115.210 114.554 -0.061 0.000 2.720 215 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 215 T C 2.486 177.138 174.700 -0.080 0.000 1.037 215 T CA 1.331 63.405 62.100 -0.043 0.000 1.144 215 T CB -0.167 68.684 68.868 -0.029 0.000 0.864 215 T HN 0.287 nan 8.240 nan 0.000 0.444 216 R N 0.156 120.555 120.500 -0.169 0.000 2.073 216 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 216 R C 2.840 178.965 176.300 -0.291 0.000 1.134 216 R CA 1.572 57.468 56.100 -0.339 0.000 0.952 216 R CB -0.933 28.944 30.300 -0.705 0.000 0.850 216 R HN 0.395 nan 8.270 nan 0.000 0.433 217 C N 0.277 119.442 119.300 -0.226 0.000 2.432 217 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 217 C C 2.994 177.990 174.990 0.010 0.000 1.249 217 C CA 0.770 59.759 59.018 -0.048 0.000 1.725 217 C CB -1.076 26.637 27.740 -0.045 0.000 2.028 217 C HN 0.609 nan 8.230 nan 0.000 0.477 218 A N 0.835 123.664 122.820 0.015 0.000 1.940 218 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 218 A C 2.381 180.008 177.584 0.073 0.000 1.176 218 A CA 2.182 54.258 52.037 0.064 0.000 0.631 218 A CB -1.225 17.826 19.000 0.085 0.000 0.814 218 A HN 0.592 nan 8.150 nan 0.000 0.446 219 G N -0.594 108.233 108.800 0.046 0.000 2.422 219 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 219 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 219 G C 1.395 176.355 174.900 0.099 0.000 1.146 219 G CA 0.932 46.073 45.100 0.067 0.000 0.769 219 G HN 0.674 nan 8.290 nan 0.000 0.547 220 E N -0.108 120.143 120.200 0.085 0.000 2.153 220 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 220 E C 2.428 179.115 176.600 0.146 0.000 0.988 220 E CA 0.577 57.047 56.400 0.117 0.000 0.811 220 E CB -0.084 29.660 29.700 0.073 0.000 0.746 220 E HN 0.517 nan 8.360 nan 0.000 0.466 221 I N 0.211 120.852 120.570 0.119 0.000 2.206 221 I HA -0.111 4.058 4.170 -0.001 0.000 0.239 221 I C 1.463 177.666 176.117 0.143 0.000 1.078 221 I CA 0.870 62.242 61.300 0.120 0.000 1.367 221 I CB 0.143 38.199 38.000 0.094 0.000 1.078 221 I HN -0.044 nan 8.210 nan 0.000 0.413 222 A N 0.677 123.580 122.820 0.139 0.000 2.959 222 A HA 0.694 5.014 4.320 -0.001 0.000 0.280 222 A C 0.195 177.873 177.584 0.157 0.000 0.953 222 A CA -0.410 51.717 52.037 0.149 0.000 1.047 222 A CB -0.312 18.761 19.000 0.121 0.000 1.147 222 A HN 0.185 nan 8.150 nan 0.000 0.489 223 A N 0.719 123.636 122.820 0.162 0.000 2.477 223 A HA 0.476 4.796 4.320 -0.001 0.000 0.246 223 A C 0.521 178.184 177.584 0.131 0.000 1.078 223 A CA -0.128 51.995 52.037 0.143 0.000 0.770 223 A CB 0.064 19.142 19.000 0.130 0.000 1.011 223 A HN 0.471 nan 8.150 nan 0.000 0.494 224 K N 1.497 121.965 120.400 0.114 0.000 2.489 224 K HA 0.071 4.391 4.320 -0.001 0.000 0.278 224 K C 0.145 176.731 176.600 -0.024 0.000 1.000 224 K CA 0.686 57.014 56.287 0.067 0.000 1.012 224 K CB 0.301 32.846 32.500 0.075 0.000 0.903 224 K HN 0.634 nan 8.250 nan 0.000 0.485 225 K N 2.476 122.782 120.400 -0.157 0.000 2.159 225 K HA 0.391 4.711 4.320 -0.001 0.000 0.266 225 K C 0.046 176.484 176.600 -0.270 0.000 0.975 225 K CA 0.174 56.243 56.287 -0.362 0.000 0.865 225 K CB 0.878 32.823 32.500 -0.925 0.000 1.087 225 K HN 0.755 nan 8.250 nan 0.000 0.446 226 G N 3.137 111.798 108.800 -0.232 0.000 2.147 226 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 226 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 226 G C -0.007 174.847 174.900 -0.076 0.000 1.005 226 G CA 0.600 45.603 45.100 -0.161 0.000 0.713 226 G HN 0.929 nan 8.290 nan 0.000 0.515 227 N N -0.558 118.124 118.700 -0.029 0.000 2.273 227 N HA 0.216 4.956 4.740 -0.001 0.000 0.231 227 N C 0.857 176.406 175.510 0.065 0.000 1.134 227 N CA 0.128 53.188 53.050 0.016 0.000 0.856 227 N CB 0.120 38.628 38.487 0.036 0.000 1.068 227 N HN 0.181 nan 8.380 nan 0.000 0.510 228 N N -0.110 118.619 118.700 0.049 0.000 2.708 228 N HA -0.253 4.487 4.740 -0.001 0.000 0.249 228 N C -1.605 174.013 175.510 0.180 0.000 1.097 228 N CA 0.615 53.710 53.050 0.075 0.000 0.710 228 N CB -1.192 37.326 38.487 0.052 0.000 1.032 228 N HN 0.564 nan 8.380 nan 0.000 0.551 229 F N -0.187 119.756 119.950 -0.012 0.000 2.556 229 F HA 0.505 5.031 4.527 -0.001 0.000 0.314 229 F C 1.350 177.160 175.800 0.018 0.000 1.106 229 F CA -0.067 57.934 58.000 0.002 0.000 0.911 229 F CB 0.549 39.548 39.000 -0.001 0.000 1.190 229 F HN 0.260 nan 8.300 nan 0.000 0.448 230 c N 1.929 120.151 118.600 -0.630 0.000 0.228 230 c HA -0.147 4.422 4.570 -0.001 0.000 0.020 230 c C 1.442 175.445 174.090 -0.145 0.000 0.183 230 c CA 1.078 57.135 56.329 -0.452 0.000 0.505 230 c CB -1.573 40.564 42.510 -0.622 0.000 3.211 230 c HN 1.187 nan 8.230 nan 0.000 1.117 231 G N -1.300 107.457 108.800 -0.073 0.000 3.122 231 G HA2 0.594 4.554 3.960 -0.001 0.000 0.180 231 G HA3 0.594 4.554 3.960 -0.001 0.000 0.180 231 G C -0.968 173.982 174.900 0.083 0.000 1.279 231 G CA 0.580 45.714 45.100 0.058 0.000 0.987 231 G HN 1.611 nan 8.290 nan 0.000 0.589 232 V N -0.768 119.243 119.914 0.161 0.000 2.925 232 V HA 0.824 4.943 4.120 -0.001 0.000 0.311 232 V C 0.387 176.633 176.094 0.253 0.000 1.104 232 V CA 0.130 62.511 62.300 0.135 0.000 0.954 232 V CB 1.664 33.494 31.823 0.012 0.000 1.022 232 V HN 1.205 nan 8.190 nan 0.000 0.427 233 G N 2.794 111.751 108.800 0.262 0.000 2.504 233 G HA2 0.457 4.417 3.960 -0.001 0.000 0.288 233 G HA3 0.457 4.417 3.960 -0.001 0.000 0.288 233 G C 0.784 175.967 174.900 0.472 0.000 1.182 233 G CA 0.167 45.457 45.100 0.318 0.000 0.894 233 G HN 0.916 nan 8.290 nan 0.000 0.521 234 V N 0.984 121.136 119.914 0.397 0.000 2.295 234 V HA 0.009 4.129 4.120 -0.001 0.000 0.246 234 V C 2.014 178.363 176.094 0.425 0.000 1.049 234 V CA 2.100 64.656 62.300 0.426 0.000 1.024 234 V CB -0.641 31.311 31.823 0.215 0.000 0.648 234 V HN 0.789 nan 8.190 nan 0.000 0.447 235 G N -1.005 107.929 108.800 0.224 0.000 4.190 235 G HA2 0.322 4.282 3.960 -0.001 0.000 0.328 235 G HA3 0.322 4.282 3.960 -0.001 0.000 0.328 235 G C 0.434 175.345 174.900 0.019 0.000 1.364 235 G CA -0.239 44.899 45.100 0.064 0.000 1.259 235 G HN 0.578 nan 8.290 nan 0.000 0.525 236 Y N -0.614 119.725 120.300 0.064 0.000 2.465 236 Y HA -0.098 4.452 4.550 -0.001 0.000 0.289 236 Y C 1.611 177.501 175.900 -0.016 0.000 1.150 236 Y CA 1.202 59.291 58.100 -0.018 0.000 1.293 236 Y CB -0.312 38.055 38.460 -0.156 0.000 0.977 236 Y HN 0.408 nan 8.280 nan 0.000 0.556 237 N N 0.268 118.929 118.700 -0.065 0.000 2.230 237 N HA 0.361 5.101 4.740 -0.001 0.000 0.202 237 N C 0.171 175.684 175.510 0.004 0.000 1.119 237 N CA 0.016 53.068 53.050 0.003 0.000 0.851 237 N CB 0.279 38.734 38.487 -0.054 0.000 0.990 237 N HN 0.371 nan 8.380 nan 0.000 0.497 238 A N 0.793 123.618 122.820 0.009 0.000 2.286 238 A HA 0.370 4.690 4.320 -0.001 0.000 0.286 238 A C 0.089 177.696 177.584 0.038 0.000 1.097 238 A CA -0.249 51.800 52.037 0.020 0.000 0.821 238 A CB 0.657 19.673 19.000 0.026 0.000 1.076 238 A HN -0.027 nan 8.150 nan 0.000 0.490 239 K N 0.584 120.997 120.400 0.022 0.000 2.098 239 K HA 0.573 4.893 4.320 -0.001 0.000 0.261 239 K C -0.589 176.025 176.600 0.023 0.000 0.987 239 K CA -0.129 56.169 56.287 0.018 0.000 0.916 239 K CB 1.318 33.806 32.500 -0.020 0.000 1.039 239 K HN 0.685 nan 8.250 nan 0.000 0.455 240 I N -1.525 119.073 120.570 0.046 0.000 2.499 240 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 240 I C -0.106 176.049 176.117 0.065 0.000 1.048 240 I CA -0.776 60.567 61.300 0.072 0.000 1.062 240 I CB 2.160 40.242 38.000 0.136 0.000 1.238 240 I HN 0.438 nan 8.210 nan 0.000 0.426 241 S N 3.362 119.084 115.700 0.037 0.000 2.681 241 S HA 0.930 5.399 4.470 -0.001 0.000 0.299 241 S C -0.068 174.655 174.600 0.204 0.000 1.113 241 S CA -0.714 57.507 58.200 0.035 0.000 1.013 241 S CB 1.882 65.075 63.200 -0.011 0.000 1.076 241 S HN 1.053 nan 8.310 nan 0.000 0.534 242 G N 0.309 109.293 108.800 0.307 0.000 2.609 242 G HA2 0.642 4.601 3.960 -0.001 0.000 0.308 242 G HA3 0.642 4.601 3.960 -0.001 0.000 0.308 242 G C -1.016 174.043 174.900 0.266 0.000 1.369 242 G CA -0.837 44.439 45.100 0.294 0.000 0.958 242 G HN 0.740 nan 8.290 nan 0.000 0.499 243 I N 2.027 122.759 120.570 0.269 0.000 2.390 243 I HA 0.357 4.526 4.170 -0.001 0.000 0.283 243 I C 0.309 176.569 176.117 0.239 0.000 1.016 243 I CA -0.758 60.729 61.300 0.311 0.000 1.151 243 I CB 1.788 40.050 38.000 0.437 0.000 1.293 243 I HN 0.325 nan 8.210 nan 0.000 0.458 244 R N 7.203 127.816 120.500 0.189 0.000 2.216 244 R HA 0.448 4.787 4.340 -0.001 0.000 0.332 244 R C 0.584 176.966 176.300 0.137 0.000 1.056 244 R CA 0.039 56.202 56.100 0.105 0.000 0.901 244 R CB 0.536 30.853 30.300 0.029 0.000 1.039 244 R HN 0.860 nan 8.270 nan 0.000 0.456 245 I N 1.064 121.637 120.570 0.005 0.000 4.765 245 I HA 0.089 4.258 4.170 -0.001 0.000 0.349 245 I C 0.116 176.125 176.117 -0.180 0.000 1.278 245 I CA -0.256 61.000 61.300 -0.073 0.000 1.331 245 I CB 0.430 38.312 38.000 -0.197 0.000 1.570 245 I HN 0.477 nan 8.210 nan 0.000 0.538 246 L N 0.980 122.084 121.223 -0.198 0.000 2.592 246 L HA 0.277 4.616 4.340 -0.001 0.000 0.227 246 L C 1.348 178.141 176.870 -0.129 0.000 1.127 246 L CA 0.341 55.052 54.840 -0.215 0.000 0.884 246 L CB 0.051 41.964 42.059 -0.244 0.000 1.065 246 L HN 0.144 nan 8.230 nan 0.000 0.457 247 S N 0.386 116.034 115.700 -0.087 0.000 2.679 247 S HA 0.434 4.904 4.470 -0.001 0.000 0.233 247 S C 0.611 175.185 174.600 -0.044 0.000 0.951 247 S CA 0.220 58.384 58.200 -0.059 0.000 0.973 247 S CB 0.211 63.383 63.200 -0.047 0.000 0.778 247 S HN 0.556 nan 8.310 nan 0.000 0.477 248 G N 0.467 109.237 108.800 -0.050 0.000 2.325 248 G HA2 0.279 4.239 3.960 -0.001 0.000 0.297 248 G HA3 0.279 4.239 3.960 -0.001 0.000 0.297 248 G C -2.302 172.577 174.900 -0.035 0.000 1.448 248 G CA -1.052 44.028 45.100 -0.032 0.000 0.838 248 G HN 0.041 nan 8.290 nan 0.000 0.579 249 D N 0.139 120.526 120.400 -0.020 0.000 2.455 249 D HA 0.432 5.072 4.640 -0.001 0.000 0.241 249 D C 0.480 176.774 176.300 -0.009 0.000 1.138 249 D CA 0.525 54.515 54.000 -0.016 0.000 0.877 249 D CB 0.977 41.775 40.800 -0.004 0.000 1.187 249 D HN 0.245 nan 8.370 nan 0.000 0.451 250 I N 1.093 121.652 120.570 -0.018 0.000 2.730 250 I HA 0.162 4.331 4.170 -0.001 0.000 0.298 250 I C 0.722 176.836 176.117 -0.005 0.000 1.089 250 I CA -0.745 60.548 61.300 -0.011 0.000 1.041 250 I CB 1.780 39.750 38.000 -0.051 0.000 1.235 250 I HN 0.302 nan 8.210 nan 0.000 0.423 251 T N -0.491 114.068 114.554 0.008 0.000 2.904 251 T HA 0.175 4.525 4.350 -0.001 0.000 0.290 251 T C 1.337 176.035 174.700 -0.004 0.000 1.018 251 T CA 0.063 62.170 62.100 0.011 0.000 1.075 251 T CB 0.868 69.751 68.868 0.025 0.000 0.986 251 T HN 0.803 nan 8.240 nan 0.000 0.523 252 T N -0.972 113.585 114.554 0.005 0.000 2.977 252 T HA -0.103 4.247 4.350 -0.001 0.000 0.271 252 T C 1.412 176.104 174.700 -0.014 0.000 1.105 252 T CA 0.740 62.842 62.100 0.003 0.000 1.116 252 T CB -0.378 68.498 68.868 0.013 0.000 0.878 252 T HN 0.686 nan 8.240 nan 0.000 0.509 253 E N 2.018 122.214 120.200 -0.007 0.000 2.031 253 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 253 E C 1.954 178.537 176.600 -0.029 0.000 0.994 253 E CA 1.391 57.789 56.400 -0.004 0.000 0.800 253 E CB -0.539 29.174 29.700 0.022 0.000 0.752 253 E HN 0.545 nan 8.360 nan 0.000 0.447 254 D N 0.858 121.236 120.400 -0.036 0.000 2.144 254 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 254 D C 1.890 177.964 176.300 -0.377 0.000 0.978 254 D CA 0.757 54.669 54.000 -0.147 0.000 0.833 254 D CB -0.217 40.577 40.800 -0.010 0.000 0.961 254 D HN 0.295 nan 8.370 nan 0.000 0.470 255 E N 0.467 120.543 120.200 -0.208 0.000 2.038 255 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 255 E C 1.996 178.517 176.600 -0.133 0.000 1.000 255 E CA 1.102 57.396 56.400 -0.175 0.000 0.803 255 E CB 0.017 29.692 29.700 -0.042 0.000 0.750 255 E HN 0.168 nan 8.360 nan 0.000 0.448 256 A N 1.249 124.018 122.820 -0.085 0.000 1.883 256 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 256 A C 2.398 179.936 177.584 -0.077 0.000 1.186 256 A CA 2.078 54.078 52.037 -0.062 0.000 0.624 256 A CB -0.828 18.142 19.000 -0.049 0.000 0.822 256 A HN 0.410 nan 8.150 nan 0.000 0.444 257 A N 0.279 123.037 122.820 -0.104 0.000 1.933 257 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 257 A C 2.480 180.050 177.584 -0.023 0.000 1.175 257 A CA 2.374 54.393 52.037 -0.030 0.000 0.628 257 A CB -0.949 18.082 19.000 0.053 0.000 0.814 257 A HN 1.027 nan 8.150 nan 0.000 0.444 258 S N -0.129 115.352 115.700 -0.364 0.000 2.402 258 S HA -0.005 4.465 4.470 -0.001 0.000 0.229 258 S C 1.644 176.306 174.600 0.103 0.000 1.021 258 S CA 1.228 59.299 58.200 -0.216 0.000 0.974 258 S CB -0.601 62.282 63.200 -0.528 0.000 0.800 258 S HN 0.439 nan 8.310 nan 0.000 0.484 259 L N 1.162 122.392 121.223 0.012 0.000 2.552 259 L HA 0.286 4.626 4.340 -0.001 0.000 0.227 259 L C 1.668 178.387 176.870 -0.251 0.000 1.146 259 L CA 0.673 55.482 54.840 -0.052 0.000 0.858 259 L CB -0.382 41.671 42.059 -0.010 0.000 0.969 259 L HN 0.551 nan 8.230 nan 0.000 0.451 260 I N -6.311 114.236 120.570 -0.039 0.000 4.160 260 I HA 0.137 4.307 4.170 -0.001 0.000 0.325 260 I C 0.287 176.521 176.117 0.195 0.000 1.455 260 I CA -0.726 60.593 61.300 0.031 0.000 1.142 260 I CB -0.068 37.945 38.000 0.021 0.000 1.262 260 I HN -0.160 nan 8.210 nan 0.000 0.483 261 Y N 3.668 124.111 120.300 0.238 0.000 2.620 261 Y HA 0.407 4.957 4.550 -0.001 0.000 0.330 261 Y C 1.480 177.554 175.900 0.290 0.000 1.186 261 Y CA 1.158 59.423 58.100 0.276 0.000 1.467 261 Y CB 0.631 39.340 38.460 0.415 0.000 1.262 261 Y HN 0.440 nan 8.280 nan 0.000 0.550 262 G N 5.418 113.818 108.800 -0.668 0.000 2.221 262 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.265 262 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.265 262 G C 0.575 175.438 174.900 -0.063 0.000 1.041 262 G CA 0.342 45.223 45.100 -0.365 0.000 0.807 262 G HN 0.771 nan 8.290 nan 0.000 0.502 263 L N -0.157 121.065 121.223 -0.002 0.000 2.349 263 L HA 0.058 4.397 4.340 -0.001 0.000 0.220 263 L C 2.059 178.937 176.870 0.014 0.000 1.130 263 L CA 2.428 57.317 54.840 0.082 0.000 0.791 263 L CB -0.127 41.973 42.059 0.069 0.000 0.918 263 L HN 0.298 nan 8.230 nan 0.000 0.444 264 D N -1.932 118.444 120.400 -0.039 0.000 2.194 264 D HA -0.085 4.555 4.640 -0.001 0.000 0.204 264 D C 2.109 178.386 176.300 -0.038 0.000 0.964 264 D CA 1.284 55.261 54.000 -0.039 0.000 0.846 264 D CB 0.410 41.175 40.800 -0.058 0.000 0.962 264 D HN 0.286 nan 8.370 nan 0.000 0.490 265 V N -0.270 119.612 119.914 -0.052 0.000 3.307 265 V HA 0.151 4.271 4.120 -0.001 0.000 0.244 265 V C -0.192 175.856 176.094 -0.076 0.000 1.196 265 V CA -0.066 62.200 62.300 -0.056 0.000 1.132 265 V CB 0.170 31.958 31.823 -0.060 0.000 0.875 265 V HN -0.033 nan 8.190 nan 0.000 0.468 266 N N 2.425 121.062 118.700 -0.106 0.000 2.442 266 N HA 0.148 4.888 4.740 -0.001 0.000 0.265 266 N C -0.026 175.351 175.510 -0.220 0.000 1.138 266 N CA 0.250 53.160 53.050 -0.233 0.000 0.956 266 N CB 1.386 39.594 38.487 -0.466 0.000 1.067 266 N HN 0.459 nan 8.380 nan 0.000 0.474 267 D N 1.473 121.763 120.400 -0.183 0.000 2.262 267 D HA 0.166 4.806 4.640 -0.001 0.000 0.212 267 D C 0.497 176.719 176.300 -0.129 0.000 0.964 267 D CA 0.851 54.789 54.000 -0.103 0.000 0.875 267 D CB 1.064 41.839 40.800 -0.043 0.000 0.996 267 D HN 0.451 nan 8.370 nan 0.000 0.497 268 I N -0.029 120.420 120.570 -0.201 0.000 2.608 268 I HA 0.240 4.410 4.170 -0.001 0.000 0.295 268 I C -1.292 174.660 176.117 -0.275 0.000 1.049 268 I CA -0.904 60.315 61.300 -0.135 0.000 1.063 268 I CB 2.210 40.220 38.000 0.015 0.000 1.248 268 I HN -0.253 nan 8.210 nan 0.000 0.424 269 Y N 3.473 123.726 120.300 -0.078 0.000 2.388 269 Y HA 0.336 4.886 4.550 -0.000 0.000 0.328 269 Y C 0.351 176.280 175.900 0.047 0.000 0.963 269 Y CA -0.476 57.630 58.100 0.009 0.000 1.240 269 Y CB 1.989 40.456 38.460 0.010 0.000 1.118 269 Y HN 0.429 nan 8.280 nan 0.000 0.484 270 S N 3.349 119.144 115.700 0.159 0.000 2.430 270 S HA 0.475 4.944 4.470 -0.001 0.000 0.289 270 S C -0.873 173.733 174.600 0.010 0.000 1.143 270 S CA -0.403 57.839 58.200 0.070 0.000 1.067 270 S CB -0.235 63.010 63.200 0.076 0.000 0.964 270 S HN 0.721 nan 8.310 nan 0.000 0.485 271 C N 4.720 123.842 119.300 -0.297 0.000 2.335 271 C HA 0.439 4.899 4.460 -0.001 0.000 0.318 271 C C 0.734 175.346 174.990 -0.630 0.000 1.150 271 C CA -0.874 57.773 59.018 -0.618 0.000 1.466 271 C CB -0.033 26.662 27.740 -1.743 0.000 2.024 271 C HN 0.832 nan 8.230 nan 0.000 0.429 272 S N 4.093 119.737 115.700 -0.094 0.000 3.266 272 S HA 0.336 4.805 4.470 -0.001 0.000 0.209 272 S C -0.253 174.482 174.600 0.224 0.000 1.409 272 S CA -0.466 57.783 58.200 0.082 0.000 1.179 272 S CB -0.293 63.066 63.200 0.264 0.000 1.218 272 S HN 0.886 nan 8.310 nan 0.000 0.514 273 W N -0.920 120.420 121.300 0.067 0.000 3.005 273 W HA 0.720 5.379 4.660 -0.001 0.000 0.343 273 W C -0.263 176.302 176.519 0.077 0.000 1.243 273 W CA -1.054 56.310 57.345 0.031 0.000 1.186 273 W CB 0.605 30.045 29.460 -0.034 0.000 1.453 273 W HN 0.281 nan 8.180 nan 0.000 0.575 274 G N 0.355 109.327 108.800 0.285 0.000 2.321 274 G HA2 0.487 4.447 3.960 -0.001 0.000 0.296 274 G HA3 0.487 4.447 3.960 -0.001 0.000 0.296 274 G C -3.301 171.652 174.900 0.089 0.000 1.287 274 G CA -1.002 44.134 45.100 0.059 0.000 0.846 274 G HN 0.251 nan 8.290 nan 0.000 0.508 275 P HA 0.456 nan 4.420 nan 0.000 0.269 275 P C 0.338 177.611 177.300 -0.045 0.000 1.217 275 P CA 0.411 63.548 63.100 0.061 0.000 0.783 275 P CB 0.513 32.310 31.700 0.163 0.000 0.898 276 A N 1.792 124.468 122.820 -0.240 0.000 2.584 276 A HA -0.017 4.302 4.320 -0.001 0.000 0.239 276 A C 0.414 177.898 177.584 -0.166 0.000 1.043 276 A CA 0.379 52.242 52.037 -0.289 0.000 0.756 276 A CB -0.391 18.257 19.000 -0.587 0.000 0.963 276 A HN 0.464 nan 8.150 nan 0.000 0.511 277 D N 1.703 122.070 120.400 -0.054 0.000 2.881 277 D HA 0.066 4.706 4.640 -0.001 0.000 0.240 277 D C 0.550 176.861 176.300 0.019 0.000 1.249 277 D CA 0.307 54.313 54.000 0.010 0.000 0.839 277 D CB 0.317 41.138 40.800 0.035 0.000 1.042 277 D HN 0.705 nan 8.370 nan 0.000 0.475 278 D N -0.835 119.581 120.400 0.026 0.000 2.349 278 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 278 D C 1.529 177.860 176.300 0.052 0.000 1.029 278 D CA 0.363 54.398 54.000 0.057 0.000 0.879 278 D CB -0.132 40.732 40.800 0.108 0.000 0.906 278 D HN 0.172 nan 8.370 nan 0.000 0.528 279 G N 0.833 109.658 108.800 0.042 0.000 2.143 279 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.248 279 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.248 279 G C 0.962 175.833 174.900 -0.048 0.000 0.991 279 G CA 0.393 45.480 45.100 -0.020 0.000 0.689 279 G HN 0.502 nan 8.290 nan 0.000 0.522 280 R N -1.368 119.144 120.500 0.020 0.000 2.556 280 R HA 0.209 4.549 4.340 -0.001 0.000 0.276 280 R C 0.360 176.601 176.300 -0.099 0.000 0.931 280 R CA -0.301 55.764 56.100 -0.058 0.000 1.061 280 R CB 0.485 30.749 30.300 -0.059 0.000 1.432 280 R HN 0.500 nan 8.270 nan 0.000 0.547 281 H N 0.502 119.532 119.070 -0.065 0.000 2.551 281 H HA 0.318 4.874 4.556 -0.001 0.000 0.358 281 H C -0.846 174.447 175.328 -0.058 0.000 1.151 281 H CA -0.082 55.938 56.048 -0.046 0.000 1.374 281 H CB 1.261 31.027 29.762 0.005 0.000 1.473 281 H HN -0.132 nan 8.280 nan 0.000 0.574 282 L N 3.291 124.497 121.223 -0.028 0.000 2.492 282 L HA 0.290 4.630 4.340 -0.001 0.000 0.258 282 L C -1.258 175.483 176.870 -0.217 0.000 1.028 282 L CA -0.138 54.543 54.840 -0.265 0.000 0.900 282 L CB 0.360 42.137 42.059 -0.470 0.000 1.191 282 L HN 0.865 nan 8.230 nan 0.000 0.459 283 Q N 2.558 122.367 119.800 0.016 0.000 2.522 283 Q HA 0.911 5.251 4.340 -0.001 0.000 0.285 283 Q C -1.166 175.130 176.000 0.493 0.000 0.982 283 Q CA -0.832 55.132 55.803 0.268 0.000 0.805 283 Q CB 2.108 30.994 28.738 0.247 0.000 1.457 283 Q HN 0.513 nan 8.270 nan 0.000 0.394 284 G N 0.532 109.569 108.800 0.395 0.000 2.921 284 G HA2 0.723 4.682 3.960 -0.001 0.000 0.291 284 G HA3 0.723 4.682 3.960 -0.001 0.000 0.291 284 G C -2.964 171.839 174.900 -0.161 0.000 1.370 284 G CA -1.544 43.595 45.100 0.066 0.000 0.847 284 G HN 0.473 nan 8.290 nan 0.000 0.532 285 P HA 0.221 nan 4.420 nan 0.000 0.269 285 P C 0.402 177.597 177.300 -0.175 0.000 1.209 285 P CA -0.206 62.622 63.100 -0.454 0.000 0.776 285 P CB 0.919 32.242 31.700 -0.628 0.000 0.876 286 S N 0.737 116.397 115.700 -0.067 0.000 2.617 286 S HA 0.102 4.572 4.470 -0.001 0.000 0.259 286 S C 0.884 175.437 174.600 -0.079 0.000 1.301 286 S CA -0.308 57.867 58.200 -0.041 0.000 0.984 286 S CB 0.331 63.529 63.200 -0.003 0.000 0.954 286 S HN 0.368 nan 8.310 nan 0.000 0.572 287 D N 0.344 120.705 120.400 -0.065 0.000 2.149 287 D HA -0.078 4.562 4.640 -0.001 0.000 0.198 287 D C 1.844 178.096 176.300 -0.080 0.000 0.990 287 D CA 1.041 54.994 54.000 -0.079 0.000 0.839 287 D CB -0.446 40.317 40.800 -0.062 0.000 0.948 287 D HN 0.384 nan 8.370 nan 0.000 0.460 288 L N 0.391 121.579 121.223 -0.059 0.000 2.012 288 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 288 L C 2.636 179.462 176.870 -0.074 0.000 1.073 288 L CA 0.925 55.731 54.840 -0.057 0.000 0.748 288 L CB -0.819 41.218 42.059 -0.036 0.000 0.891 288 L HN -0.066 nan 8.230 nan 0.000 0.431 289 V N -0.606 119.266 119.914 -0.071 0.000 2.343 289 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 289 V C 2.501 178.506 176.094 -0.149 0.000 1.051 289 V CA 1.633 63.884 62.300 -0.080 0.000 1.036 289 V CB -0.632 31.171 31.823 -0.035 0.000 0.654 289 V HN 0.444 nan 8.190 nan 0.000 0.451 290 K N 0.194 120.492 120.400 -0.169 0.000 2.032 290 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 290 K C 2.239 178.713 176.600 -0.210 0.000 1.048 290 K CA 1.573 57.740 56.287 -0.200 0.000 0.927 290 K CB -0.254 32.138 32.500 -0.180 0.000 0.712 290 K HN 0.451 nan 8.250 nan 0.000 0.441 291 K N 0.519 120.819 120.400 -0.167 0.000 2.097 291 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 291 K C 2.238 178.725 176.600 -0.188 0.000 1.049 291 K CA 1.217 57.406 56.287 -0.164 0.000 0.933 291 K CB -0.175 32.258 32.500 -0.111 0.000 0.717 291 K HN 0.131 nan 8.250 nan 0.000 0.442 292 A N 1.359 124.079 122.820 -0.166 0.000 1.883 292 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 292 A C 2.051 179.494 177.584 -0.235 0.000 1.186 292 A CA 1.330 53.273 52.037 -0.156 0.000 0.624 292 A CB -0.513 18.416 19.000 -0.118 0.000 0.822 292 A HN 0.095 nan 8.150 nan 0.000 0.444 293 L N -0.388 120.631 121.223 -0.340 0.000 2.042 293 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 293 L C 2.611 179.089 176.870 -0.652 0.000 1.076 293 L CA 1.456 55.978 54.840 -0.530 0.000 0.749 293 L CB -0.887 40.868 42.059 -0.506 0.000 0.893 293 L HN 0.217 nan 8.230 nan 0.000 0.432 294 V N -0.578 118.934 119.914 -0.671 0.000 2.343 294 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 294 V C 2.566 178.405 176.094 -0.425 0.000 1.051 294 V CA 1.771 63.626 62.300 -0.741 0.000 1.036 294 V CB -0.566 30.968 31.823 -0.481 0.000 0.654 294 V HN 0.475 nan 8.190 nan 0.000 0.451 295 K N 0.205 120.443 120.400 -0.269 0.000 2.148 295 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 295 K C 2.138 178.670 176.600 -0.113 0.000 1.050 295 K CA 1.410 57.607 56.287 -0.150 0.000 0.942 295 K CB -0.478 31.962 32.500 -0.100 0.000 0.724 295 K HN 0.497 nan 8.250 nan 0.000 0.446 296 G N 0.538 109.275 108.800 -0.106 0.000 2.418 296 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 296 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 296 G C 1.362 176.245 174.900 -0.029 0.000 1.158 296 G CA 1.115 46.241 45.100 0.044 0.000 0.771 296 G HN 0.317 nan 8.290 nan 0.000 0.545 297 V N -0.684 119.081 119.914 -0.248 0.000 3.406 297 V HA 0.106 4.226 4.120 -0.001 0.000 0.263 297 V C 2.390 178.347 176.094 -0.230 0.000 1.172 297 V CA 2.013 64.027 62.300 -0.477 0.000 1.140 297 V CB -0.397 30.601 31.823 -1.375 0.000 0.784 297 V HN 0.424 nan 8.190 nan 0.000 0.467 298 T N -2.971 111.506 114.554 -0.130 0.000 3.034 298 T HA 0.198 4.548 4.350 -0.001 0.000 0.248 298 T C 1.532 176.257 174.700 0.042 0.000 1.040 298 T CA 0.912 63.022 62.100 0.015 0.000 1.107 298 T CB 0.070 68.937 68.868 -0.001 0.000 0.932 298 T HN 0.538 nan 8.240 nan 0.000 0.474 299 E N 0.787 120.993 120.200 0.011 0.000 2.465 299 E HA 0.308 4.658 4.350 -0.001 0.000 0.209 299 E C 1.266 177.888 176.600 0.038 0.000 0.951 299 E CA -0.254 56.161 56.400 0.025 0.000 0.997 299 E CB 0.495 30.199 29.700 0.007 0.000 1.025 299 E HN 0.587 nan 8.360 nan 0.000 0.500 300 G N 0.884 109.710 108.800 0.043 0.000 2.667 300 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.250 300 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.250 300 G C 0.036 174.977 174.900 0.068 0.000 1.212 300 G CA -0.420 44.717 45.100 0.061 0.000 0.874 300 G HN 0.150 nan 8.290 nan 0.000 0.561 301 R N 0.259 120.794 120.500 0.057 0.000 3.266 301 R HA -0.179 4.161 4.340 -0.001 0.000 0.245 301 R C -0.266 176.069 176.300 0.059 0.000 0.941 301 R CA 0.963 57.095 56.100 0.054 0.000 0.638 301 R CB -1.453 28.889 30.300 0.071 0.000 1.019 301 R HN 0.834 nan 8.270 nan 0.000 0.462 302 D N -0.436 119.993 120.400 0.047 0.000 2.716 302 D HA -0.173 4.467 4.640 -0.001 0.000 0.239 302 D C -0.159 176.178 176.300 0.062 0.000 1.125 302 D CA 1.488 55.515 54.000 0.045 0.000 0.681 302 D CB -0.748 40.075 40.800 0.039 0.000 1.070 302 D HN 0.563 nan 8.370 nan 0.000 0.432 303 S N -2.101 113.643 115.700 0.073 0.000 2.929 303 S HA -0.295 4.175 4.470 -0.001 0.000 0.271 303 S C 1.335 176.021 174.600 0.144 0.000 1.295 303 S CA 1.730 59.988 58.200 0.096 0.000 1.277 303 S CB -0.652 62.596 63.200 0.080 0.000 1.557 303 S HN 0.545 nan 8.310 nan 0.000 0.666 304 K N 0.998 121.484 120.400 0.144 0.000 2.305 304 K HA 0.336 4.656 4.320 -0.001 0.000 0.199 304 K C 0.974 177.759 176.600 0.308 0.000 1.047 304 K CA 0.698 57.098 56.287 0.188 0.000 0.976 304 K CB 0.215 32.795 32.500 0.134 0.000 0.765 304 K HN 0.687 nan 8.250 nan 0.000 0.474 305 G N 0.897 109.845 108.800 0.247 0.000 3.355 305 G HA2 0.028 3.988 3.960 -0.001 0.000 0.686 305 G HA3 0.028 3.988 3.960 -0.001 0.000 0.686 305 G C -0.646 174.362 174.900 0.180 0.000 1.097 305 G CA -0.574 44.677 45.100 0.252 0.000 0.881 305 G HN 0.266 nan 8.290 nan 0.000 0.550 306 A N 3.087 125.950 122.820 0.072 0.000 2.407 306 A HA 0.676 4.996 4.320 -0.001 0.000 0.248 306 A C 0.747 178.312 177.584 -0.032 0.000 1.082 306 A CA -0.305 51.734 52.037 0.004 0.000 0.785 306 A CB 0.255 19.243 19.000 -0.020 0.000 1.020 306 A HN 1.141 nan 8.150 nan 0.000 0.489 307 I N 2.466 123.019 120.570 -0.029 0.000 2.301 307 I HA 0.173 4.342 4.170 -0.001 0.000 0.292 307 I C -0.842 175.283 176.117 0.014 0.000 1.046 307 I CA -0.113 61.215 61.300 0.048 0.000 1.282 307 I CB -0.500 37.517 38.000 0.027 0.000 1.409 307 I HN 0.487 nan 8.210 nan 0.000 0.484 308 Y N 5.173 125.642 120.300 0.283 0.000 2.326 308 Y HA 0.447 4.997 4.550 -0.000 0.000 0.337 308 Y C 0.336 176.426 175.900 0.317 0.000 1.023 308 Y CA -0.645 57.641 58.100 0.310 0.000 1.143 308 Y CB 1.649 40.304 38.460 0.326 0.000 1.183 308 Y HN 0.231 nan 8.280 nan 0.000 0.485 309 V N 5.220 125.349 119.914 0.358 0.000 2.448 309 V HA 0.417 4.537 4.120 -0.001 0.000 0.295 309 V C -0.736 175.408 176.094 0.083 0.000 1.025 309 V CA -1.080 61.392 62.300 0.288 0.000 0.859 309 V CB 1.127 33.098 31.823 0.246 0.000 0.988 309 V HN 0.520 nan 8.190 nan 0.000 0.431 310 F N 2.128 122.142 119.950 0.108 0.000 2.551 310 F HA 0.771 5.298 4.527 -0.001 0.000 0.316 310 F C 0.573 176.386 175.800 0.022 0.000 1.089 310 F CA -0.606 57.392 58.000 -0.003 0.000 0.915 310 F CB 1.913 40.888 39.000 -0.041 0.000 1.186 310 F HN 0.575 nan 8.300 nan 0.000 0.456 311 A N 1.062 123.970 122.820 0.148 0.000 2.388 311 A HA 0.379 4.699 4.320 -0.001 0.000 0.257 311 A C 1.007 178.690 177.584 0.164 0.000 1.095 311 A CA 0.235 52.352 52.037 0.132 0.000 0.791 311 A CB 0.244 19.304 19.000 0.100 0.000 1.029 311 A HN 0.941 nan 8.150 nan 0.000 0.489 312 S N 1.616 117.403 115.700 0.146 0.000 2.453 312 S HA 0.387 4.857 4.470 -0.001 0.000 0.231 312 S C 1.011 175.692 174.600 0.136 0.000 1.005 312 S CA 0.676 58.959 58.200 0.138 0.000 0.949 312 S CB -0.716 62.552 63.200 0.113 0.000 0.774 312 S HN 2.649 nan 8.310 nan 0.000 0.510 313 G N 0.754 109.637 108.800 0.137 0.000 2.484 313 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.685 313 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.685 313 G C -0.726 174.264 174.900 0.149 0.000 1.294 313 G CA -0.459 44.718 45.100 0.128 0.000 0.879 313 G HN 0.165 nan 8.290 nan 0.000 0.646 314 N N 0.150 118.926 118.700 0.125 0.000 2.275 314 N HA 0.213 4.953 4.740 -0.001 0.000 0.236 314 N C 1.503 177.088 175.510 0.126 0.000 1.154 314 N CA 0.575 53.718 53.050 0.157 0.000 0.866 314 N CB 1.246 39.764 38.487 0.051 0.000 1.093 314 N HN 0.974 nan 8.380 nan 0.000 0.515 315 G N -0.246 108.613 108.800 0.099 0.000 3.327 315 G HA2 0.096 4.056 3.960 -0.001 0.000 0.240 315 G HA3 0.096 4.056 3.960 -0.001 0.000 0.240 315 G C 1.355 176.293 174.900 0.065 0.000 1.222 315 G CA 0.090 45.231 45.100 0.069 0.000 0.871 315 G HN 0.271 nan 8.290 nan 0.000 0.525 316 G N 0.919 109.771 108.800 0.087 0.000 2.475 316 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 316 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 316 G C 1.736 176.662 174.900 0.044 0.000 1.125 316 G CA 1.718 46.856 45.100 0.063 0.000 0.755 316 G HN 0.570 nan 8.290 nan 0.000 0.565 317 T N -2.990 111.593 114.554 0.048 0.000 3.122 317 T HA 0.294 4.643 4.350 -0.001 0.000 0.250 317 T C 1.678 176.391 174.700 0.022 0.000 1.067 317 T CA -0.226 61.893 62.100 0.032 0.000 0.966 317 T CB 0.155 69.047 68.868 0.039 0.000 1.002 317 T HN 0.264 nan 8.240 nan 0.000 0.542 318 R N 0.255 120.768 120.500 0.021 0.000 2.543 318 R HA 0.407 4.746 4.340 -0.001 0.000 0.323 318 R C 1.432 177.726 176.300 -0.009 0.000 1.002 318 R CA 0.172 56.278 56.100 0.009 0.000 1.106 318 R CB 0.520 30.829 30.300 0.016 0.000 1.280 318 R HN 0.461 nan 8.270 nan 0.000 0.549 319 G N 1.464 110.257 108.800 -0.012 0.000 2.148 319 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 319 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 319 G C -0.104 174.761 174.900 -0.058 0.000 0.981 319 G CA 0.359 45.439 45.100 -0.034 0.000 0.670 319 G HN 0.369 nan 8.290 nan 0.000 0.528 320 D N 0.318 120.698 120.400 -0.033 0.000 2.344 320 D HA 0.461 5.100 4.640 -0.001 0.000 0.244 320 D C 0.187 176.488 176.300 0.001 0.000 1.134 320 D CA -0.170 53.806 54.000 -0.040 0.000 0.930 320 D CB 0.580 41.387 40.800 0.012 0.000 1.175 320 D HN 0.248 nan 8.370 nan 0.000 0.437 321 N N 0.932 119.656 118.700 0.041 0.000 2.287 321 N HA 0.054 4.794 4.740 -0.001 0.000 0.289 321 N C 0.389 176.072 175.510 0.288 0.000 1.066 321 N CA -0.635 52.511 53.050 0.160 0.000 0.841 321 N CB 1.220 39.834 38.487 0.211 0.000 1.599 321 N HN 0.488 nan 8.380 nan 0.000 0.476 322 c N 1.353 120.097 118.600 0.240 0.000 2.525 322 c HA 0.255 4.824 4.570 -0.001 0.000 0.279 322 c C 1.308 175.590 174.090 0.321 0.000 1.437 322 c CA -0.515 55.967 56.329 0.255 0.000 1.704 322 c CB -1.600 41.014 42.510 0.174 0.000 1.672 322 c HN 0.548 nan 8.230 nan 0.000 0.582 323 N N -0.174 118.777 118.700 0.418 0.000 2.314 323 N HA 0.126 4.866 4.740 -0.001 0.000 0.200 323 N C -0.016 175.803 175.510 0.515 0.000 1.135 323 N CA 0.312 53.618 53.050 0.426 0.000 0.835 323 N CB -0.090 38.617 38.487 0.367 0.000 0.989 323 N HN 0.756 nan 8.380 nan 0.000 0.478 324 Y N -0.743 119.821 120.300 0.440 0.000 2.681 324 Y HA 0.240 4.789 4.550 -0.001 0.000 0.267 324 Y C -0.087 175.995 175.900 0.303 0.000 1.166 324 Y CA -0.643 57.628 58.100 0.285 0.000 1.209 324 Y CB 0.673 39.199 38.460 0.109 0.000 1.161 324 Y HN -0.127 nan 8.280 nan 0.000 0.534 325 D N -0.178 120.553 120.400 0.552 0.000 2.473 325 D HA 0.191 4.831 4.640 -0.001 0.000 0.253 325 D C 1.038 177.543 176.300 0.341 0.000 1.233 325 D CA -0.363 53.895 54.000 0.430 0.000 0.908 325 D CB 1.600 42.578 40.800 0.297 0.000 1.170 325 D HN 0.321 nan 8.370 nan 0.000 0.558 326 G N 2.113 111.100 108.800 0.313 0.000 2.535 326 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 326 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 326 G C 0.692 175.374 174.900 -0.362 0.000 1.122 326 G CA 0.780 45.803 45.100 -0.129 0.000 0.769 326 G HN 0.492 nan 8.290 nan 0.000 0.549 327 Y N 0.956 121.092 120.300 -0.273 0.000 2.301 327 Y HA 0.005 4.555 4.550 -0.001 0.000 0.295 327 Y C 3.213 178.666 175.900 -0.746 0.000 1.119 327 Y CA 1.414 59.105 58.100 -0.682 0.000 1.162 327 Y CB -0.584 37.278 38.460 -0.996 0.000 1.046 327 Y HN 0.213 nan 8.280 nan 0.000 0.538 328 T N -1.504 112.905 114.554 -0.243 0.000 2.951 328 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 328 T C 1.231 175.902 174.700 -0.049 0.000 1.073 328 T CA 1.272 63.309 62.100 -0.105 0.000 1.134 328 T CB -0.844 68.057 68.868 0.054 0.000 0.884 328 T HN 0.613 nan 8.240 nan 0.000 0.479 329 N N 0.770 119.435 118.700 -0.059 0.000 2.322 329 N HA 0.079 4.819 4.740 -0.001 0.000 0.194 329 N C 0.563 175.966 175.510 -0.178 0.000 1.126 329 N CA -0.300 52.716 53.050 -0.056 0.000 0.845 329 N CB 0.161 38.656 38.487 0.014 0.000 0.976 329 N HN 0.248 nan 8.380 nan 0.000 0.475 330 S N 0.908 116.455 115.700 -0.256 0.000 2.572 330 S HA 0.084 4.554 4.470 -0.001 0.000 0.279 330 S C 1.421 175.781 174.600 -0.400 0.000 1.341 330 S CA -0.859 57.128 58.200 -0.355 0.000 1.043 330 S CB 0.402 63.404 63.200 -0.330 0.000 0.887 330 S HN 0.391 nan 8.310 nan 0.000 0.516 331 I N 1.996 122.123 120.570 -0.738 0.000 2.928 331 I HA 0.020 4.190 4.170 -0.001 0.000 0.266 331 I C 1.008 176.742 176.117 -0.638 0.000 1.234 331 I CA 0.922 61.626 61.300 -0.993 0.000 1.483 331 I CB -0.467 36.556 38.000 -1.628 0.000 1.097 331 I HN 0.704 nan 8.210 nan 0.000 0.455 332 Y N 2.353 122.516 120.300 -0.229 0.000 2.561 332 Y HA 0.114 4.663 4.550 -0.001 0.000 0.291 332 Y C 1.623 177.575 175.900 0.086 0.000 1.141 332 Y CA 0.008 58.001 58.100 -0.178 0.000 1.303 332 Y CB -0.150 38.067 38.460 -0.405 0.000 1.015 332 Y HN 0.282 nan 8.280 nan 0.000 0.547 333 S N 0.081 115.884 115.700 0.173 0.000 2.593 333 S HA 0.593 5.063 4.470 -0.001 0.000 0.297 333 S C -0.708 174.089 174.600 0.328 0.000 1.112 333 S CA -0.866 57.531 58.200 0.329 0.000 1.043 333 S CB 1.588 64.939 63.200 0.252 0.000 1.054 333 S HN 0.152 nan 8.310 nan 0.000 0.516 334 I N 2.424 123.227 120.570 0.388 0.000 2.307 334 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 334 I C -0.095 176.213 176.117 0.319 0.000 1.021 334 I CA -0.337 61.169 61.300 0.342 0.000 1.224 334 I CB 1.300 39.518 38.000 0.363 0.000 1.376 334 I HN 0.634 nan 8.210 nan 0.000 0.470 335 T N 7.156 121.865 114.554 0.259 0.000 2.729 335 T HA 0.403 4.753 4.350 -0.001 0.000 0.296 335 T C 0.106 174.921 174.700 0.191 0.000 0.928 335 T CA -0.168 62.066 62.100 0.223 0.000 1.045 335 T CB 0.477 69.450 68.868 0.175 0.000 0.902 335 T HN 0.196 nan 8.240 nan 0.000 0.500 336 I N 3.376 124.051 120.570 0.174 0.000 2.378 336 I HA 0.463 4.633 4.170 -0.001 0.000 0.291 336 I C 0.957 177.137 176.117 0.104 0.000 0.992 336 I CA -0.498 60.880 61.300 0.129 0.000 1.154 336 I CB 1.260 39.326 38.000 0.110 0.000 1.315 336 I HN 0.674 nan 8.210 nan 0.000 0.448 337 G N 4.083 112.930 108.800 0.079 0.000 2.557 337 G HA2 0.773 4.733 3.960 -0.001 0.000 0.302 337 G HA3 0.773 4.733 3.960 -0.001 0.000 0.302 337 G C -0.922 174.011 174.900 0.055 0.000 1.311 337 G CA -0.441 44.696 45.100 0.063 0.000 1.030 337 G HN 0.728 nan 8.290 nan 0.000 0.509 338 A N -0.899 121.946 122.820 0.042 0.000 2.384 338 A HA 0.852 5.172 4.320 -0.001 0.000 0.312 338 A C -0.541 177.045 177.584 0.004 0.000 1.113 338 A CA -0.701 51.358 52.037 0.037 0.000 0.779 338 A CB 1.190 20.263 19.000 0.121 0.000 1.307 338 A HN 1.340 nan 8.150 nan 0.000 0.436 339 I N -1.359 119.223 120.570 0.021 0.000 2.913 339 I HA 0.646 4.815 4.170 -0.001 0.000 0.302 339 I C -1.002 175.212 176.117 0.160 0.000 1.246 339 I CA -1.058 60.274 61.300 0.053 0.000 1.010 339 I CB 2.329 40.351 38.000 0.037 0.000 1.259 339 I HN 0.686 nan 8.210 nan 0.000 0.434 340 D N 1.679 122.165 120.400 0.143 0.000 2.511 340 D HA 0.128 4.767 4.640 -0.001 0.000 0.276 340 D C 1.086 177.511 176.300 0.209 0.000 1.220 340 D CA -0.135 53.987 54.000 0.203 0.000 1.077 340 D CB 0.109 40.926 40.800 0.029 0.000 1.126 340 D HN 0.759 nan 8.370 nan 0.000 0.583 341 H N -1.105 117.716 119.070 -0.415 0.000 2.567 341 H HA 0.097 4.652 4.556 -0.001 0.000 0.276 341 H C 0.101 175.085 175.328 -0.573 0.000 1.016 341 H CA 0.600 56.149 56.048 -0.833 0.000 1.186 341 H CB -0.088 28.549 29.762 -1.875 0.000 1.351 341 H HN 0.374 nan 8.280 nan 0.000 0.605 342 K N 0.136 120.041 120.400 -0.825 0.000 2.402 342 K HA 0.055 4.375 4.320 -0.001 0.000 0.204 342 K C -0.534 175.870 176.600 -0.327 0.000 1.056 342 K CA 0.210 55.958 56.287 -0.897 0.000 1.069 342 K CB 0.962 32.836 32.500 -1.043 0.000 0.888 342 K HN 0.051 nan 8.250 nan 0.000 0.546 343 D N 1.086 121.436 120.400 -0.083 0.000 2.873 343 D HA -0.138 4.501 4.640 -0.001 0.000 0.228 343 D C -0.959 175.338 176.300 -0.004 0.000 1.122 343 D CA 0.803 54.824 54.000 0.036 0.000 0.758 343 D CB -1.166 39.653 40.800 0.031 0.000 1.094 343 D HN 0.182 nan 8.370 nan 0.000 0.434 344 L N -0.398 120.817 121.223 -0.014 0.000 2.322 344 L HA 0.501 4.841 4.340 -0.001 0.000 0.269 344 L C 0.725 177.666 176.870 0.118 0.000 1.012 344 L CA -1.213 53.650 54.840 0.039 0.000 0.815 344 L CB 1.326 43.354 42.059 -0.052 0.000 1.295 344 L HN 0.069 nan 8.230 nan 0.000 0.438 345 H N 2.503 121.623 119.070 0.083 0.000 2.878 345 H HA 0.245 4.800 4.556 -0.001 0.000 0.290 345 H C -2.430 172.798 175.328 -0.167 0.000 1.065 345 H CA -1.620 54.410 56.048 -0.030 0.000 1.477 345 H CB 0.830 30.533 29.762 -0.099 0.000 1.484 345 H HN 0.130 nan 8.280 nan 0.000 0.504 346 P HA 0.133 nan 4.420 nan 0.000 0.281 346 P C -2.245 174.312 177.300 -1.239 0.000 1.286 346 P CA -1.644 60.920 63.100 -0.892 0.000 0.772 346 P CB 1.322 32.342 31.700 -1.133 0.000 0.862 347 P HA -0.258 nan 4.420 nan 0.000 0.218 347 P C 1.169 178.291 177.300 -0.297 0.000 1.150 347 P CA 1.553 64.401 63.100 -0.420 0.000 0.841 347 P CB -0.554 31.059 31.700 -0.145 0.000 0.784 348 Y N -1.662 118.542 120.300 -0.160 0.000 2.333 348 Y HA 0.055 4.605 4.550 -0.001 0.000 0.290 348 Y C 1.196 177.062 175.900 -0.055 0.000 1.144 348 Y CA 0.097 58.150 58.100 -0.078 0.000 1.228 348 Y CB -1.678 36.749 38.460 -0.056 0.000 0.985 348 Y HN -0.211 nan 8.280 nan 0.000 0.542 349 S N 2.134 117.646 115.700 -0.313 0.000 2.466 349 S HA 0.015 4.485 4.470 -0.001 0.000 0.286 349 S C -0.091 174.546 174.600 0.061 0.000 1.221 349 S CA -0.513 57.651 58.200 -0.059 0.000 1.091 349 S CB -0.346 62.710 63.200 -0.240 0.000 0.956 349 S HN 0.525 nan 8.310 nan 0.000 0.501 350 E N 2.904 123.161 120.200 0.096 0.000 2.383 350 E HA 0.451 4.800 4.350 -0.001 0.000 0.264 350 E C 0.568 177.194 176.600 0.043 0.000 1.050 350 E CA -0.198 56.249 56.400 0.078 0.000 0.896 350 E CB 0.786 30.546 29.700 0.100 0.000 0.982 350 E HN 0.706 nan 8.360 nan 0.000 0.424 351 G N 0.281 109.088 108.800 0.012 0.000 2.569 351 G HA2 0.665 4.625 3.960 -0.001 0.000 0.300 351 G HA3 0.665 4.625 3.960 -0.001 0.000 0.300 351 G C -0.923 174.002 174.900 0.041 0.000 1.269 351 G CA -0.461 44.620 45.100 -0.033 0.000 0.959 351 G HN 0.801 nan 8.290 nan 0.000 0.478 352 c N -1.692 116.932 118.600 0.040 0.000 3.176 352 c HA 0.566 5.136 4.570 -0.001 0.000 0.343 352 c C 1.267 175.326 174.090 -0.051 0.000 1.332 352 c CA -0.065 56.316 56.329 0.086 0.000 1.200 352 c CB 1.022 43.616 42.510 0.141 0.000 1.440 352 c HN 1.329 nan 8.230 nan 0.000 0.458 353 S N 0.095 115.706 115.700 -0.150 0.000 2.653 353 S HA 0.241 4.710 4.470 -0.001 0.000 0.233 353 S C 1.071 175.631 174.600 -0.067 0.000 0.970 353 S CA 1.001 58.980 58.200 -0.369 0.000 0.947 353 S CB -0.365 62.664 63.200 -0.285 0.000 0.771 353 S HN 1.945 nan 8.310 nan 0.000 0.538 354 A N 0.490 123.333 122.820 0.038 0.000 2.390 354 A HA 0.549 4.869 4.320 -0.001 0.000 0.232 354 A C 0.534 178.202 177.584 0.141 0.000 1.233 354 A CA -0.255 51.846 52.037 0.107 0.000 0.907 354 A CB 0.216 19.280 19.000 0.106 0.000 0.967 354 A HN 0.371 nan 8.150 nan 0.000 0.512 355 V N 1.962 121.948 119.914 0.121 0.000 2.508 355 V HA 0.026 4.145 4.120 -0.001 0.000 0.281 355 V C 1.294 177.504 176.094 0.192 0.000 1.041 355 V CA 0.310 62.682 62.300 0.119 0.000 1.016 355 V CB 0.824 32.660 31.823 0.022 0.000 0.984 355 V HN 0.546 nan 8.190 nan 0.000 0.478 356 M N 3.294 123.021 119.600 0.212 0.000 2.325 356 M HA 0.313 4.793 4.480 -0.001 0.000 0.265 356 M C 0.673 177.143 176.300 0.283 0.000 1.094 356 M CA 1.140 56.608 55.300 0.281 0.000 1.161 356 M CB 0.245 32.976 32.600 0.219 0.000 1.358 356 M HN 0.776 nan 8.290 nan 0.000 0.446 357 A N -0.100 122.833 122.820 0.189 0.000 2.540 357 A HA 0.610 4.930 4.320 -0.001 0.000 0.291 357 A C -1.187 176.461 177.584 0.107 0.000 1.083 357 A CA -0.777 51.356 52.037 0.161 0.000 0.650 357 A CB 0.981 20.076 19.000 0.159 0.000 1.292 357 A HN 0.108 nan 8.150 nan 0.000 0.435 358 V N -2.359 117.606 119.914 0.086 0.000 2.960 358 V HA 0.997 5.117 4.120 -0.001 0.000 0.315 358 V C -0.248 175.817 176.094 -0.047 0.000 1.087 358 V CA 0.076 62.401 62.300 0.042 0.000 0.982 358 V CB 1.383 33.258 31.823 0.086 0.000 1.039 358 V HN 1.639 nan 8.190 nan 0.000 0.437 359 T N 0.330 114.829 114.554 -0.092 0.000 2.812 359 T HA 0.626 4.976 4.350 -0.001 0.000 0.294 359 T C -1.319 173.256 174.700 -0.209 0.000 1.159 359 T CA -0.460 61.517 62.100 -0.204 0.000 1.008 359 T CB 1.426 70.251 68.868 -0.073 0.000 1.289 359 T HN 0.637 nan 8.240 nan 0.000 0.514 360 Y N 1.299 121.669 120.300 0.116 0.000 2.497 360 Y HA 0.515 5.065 4.550 -0.001 0.000 0.334 360 Y C 1.236 177.210 175.900 0.123 0.000 1.199 360 Y CA 0.503 58.716 58.100 0.188 0.000 1.425 360 Y CB 0.852 39.446 38.460 0.223 0.000 1.291 360 Y HN 0.549 nan 8.280 nan 0.000 0.562 361 S N -0.028 115.928 115.700 0.427 0.000 2.873 361 S HA 0.456 4.926 4.470 -0.001 0.000 0.303 361 S C -1.085 173.752 174.600 0.396 0.000 1.222 361 S CA -0.609 57.765 58.200 0.289 0.000 0.923 361 S CB 0.128 63.453 63.200 0.208 0.000 1.286 361 S HN 0.676 nan 8.310 nan 0.000 0.571 362 S N 0.205 116.044 115.700 0.232 0.000 2.576 362 S HA 0.725 5.194 4.470 -0.001 0.000 0.276 362 S C 0.426 175.076 174.600 0.083 0.000 1.339 362 S CA 0.269 58.512 58.200 0.071 0.000 1.039 362 S CB 0.414 63.555 63.200 -0.098 0.000 0.902 362 S HN 1.719 nan 8.310 nan 0.000 0.516 363 G N -0.031 108.701 108.800 -0.113 0.000 2.350 363 G HA2 0.365 4.325 3.960 -0.001 0.000 0.304 363 G HA3 0.365 4.325 3.960 -0.001 0.000 0.304 363 G C -0.175 174.678 174.900 -0.078 0.000 1.421 363 G CA -0.360 44.698 45.100 -0.069 0.000 0.934 363 G HN 1.471 nan 8.290 nan 0.000 0.632 364 S N -1.148 114.516 115.700 -0.061 0.000 3.365 364 S HA 0.016 4.486 4.470 -0.001 0.000 0.377 364 S C 2.130 176.770 174.600 0.066 0.000 1.043 364 S CA 2.930 61.116 58.200 -0.022 0.000 1.101 364 S CB -1.244 61.891 63.200 -0.109 0.000 0.900 364 S HN 2.828 nan 8.310 nan 0.000 0.480 365 G N -1.254 107.511 108.800 -0.060 0.000 2.231 365 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.206 365 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.206 365 G C -0.312 174.466 174.900 -0.203 0.000 0.996 365 G CA 0.176 45.236 45.100 -0.067 0.000 0.645 365 G HN 0.497 nan 8.290 nan 0.000 0.498 366 E N -0.774 119.165 120.200 -0.436 0.000 2.339 366 E HA 0.796 5.146 4.350 -0.001 0.000 0.262 366 E C -1.032 175.400 176.600 -0.280 0.000 0.934 366 E CA -0.537 55.655 56.400 -0.347 0.000 0.802 366 E CB 1.688 30.837 29.700 -0.919 0.000 1.275 366 E HN 0.225 nan 8.360 nan 0.000 0.427 367 Y N -0.616 119.825 120.300 0.234 0.000 2.669 367 Y HA 0.393 4.942 4.550 -0.001 0.000 0.335 367 Y C 0.072 176.125 175.900 0.255 0.000 1.116 367 Y CA -1.004 57.195 58.100 0.166 0.000 1.081 367 Y CB 0.982 39.416 38.460 -0.045 0.000 1.297 367 Y HN 0.253 nan 8.280 nan 0.000 0.484 368 I N 2.055 122.756 120.570 0.220 0.000 2.342 368 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 368 I C -0.486 175.627 176.117 -0.007 0.000 1.010 368 I CA -0.677 60.639 61.300 0.027 0.000 1.308 368 I CB 0.234 38.167 38.000 -0.111 0.000 1.400 368 I HN 0.589 nan 8.210 nan 0.000 0.488 369 H N 3.954 123.074 119.070 0.084 0.000 2.562 369 H HA 0.552 5.107 4.556 -0.001 0.000 0.314 369 H C 0.193 175.566 175.328 0.074 0.000 1.079 369 H CA 0.115 56.219 56.048 0.094 0.000 1.349 369 H CB 1.383 31.200 29.762 0.091 0.000 1.432 369 H HN 0.607 nan 8.280 nan 0.000 0.479 370 S N 1.254 117.015 115.700 0.101 0.000 2.790 370 S HA 0.501 4.970 4.470 -0.001 0.000 0.292 370 S C -0.706 173.881 174.600 -0.021 0.000 1.197 370 S CA -0.509 57.719 58.200 0.046 0.000 0.851 370 S CB 0.275 63.479 63.200 0.006 0.000 1.217 370 S HN 0.677 nan 8.310 nan 0.000 0.526 371 S N 1.069 116.749 115.700 -0.032 0.000 2.645 371 S HA 0.678 5.148 4.470 -0.001 0.000 0.266 371 S C -0.586 173.985 174.600 -0.048 0.000 1.258 371 S CA -0.235 57.938 58.200 -0.044 0.000 0.990 371 S CB 0.923 64.133 63.200 0.017 0.000 0.967 371 S HN 0.728 nan 8.310 nan 0.000 0.556 372 D N -1.071 119.318 120.400 -0.020 0.000 2.752 372 D HA 0.452 5.092 4.640 -0.001 0.000 0.313 372 D C -0.251 176.061 176.300 0.021 0.000 1.225 372 D CA -0.778 53.218 54.000 -0.007 0.000 0.976 372 D CB 1.510 42.297 40.800 -0.020 0.000 1.443 372 D HN 0.676 nan 8.370 nan 0.000 0.515 373 I N -1.329 119.258 120.570 0.028 0.000 3.110 373 I HA 0.397 4.566 4.170 -0.001 0.000 0.314 373 I C 0.233 176.359 176.117 0.015 0.000 1.020 373 I CA -0.582 60.727 61.300 0.015 0.000 1.169 373 I CB 0.393 38.404 38.000 0.019 0.000 1.437 373 I HN 0.311 nan 8.210 nan 0.000 0.595 374 N N 1.940 120.639 118.700 -0.002 0.000 2.740 374 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 374 N C 0.919 176.450 175.510 0.035 0.000 1.062 374 N CA 1.146 54.197 53.050 0.001 0.000 0.704 374 N CB -1.662 36.825 38.487 -0.001 0.000 0.968 374 N HN 1.322 nan 8.380 nan 0.000 0.547 375 G N -0.842 107.998 108.800 0.066 0.000 2.309 375 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.286 375 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.286 375 G C 0.376 175.422 174.900 0.242 0.000 1.002 375 G CA 1.393 46.597 45.100 0.173 0.000 0.786 375 G HN 0.722 nan 8.290 nan 0.000 0.511 376 R N -1.087 119.486 120.500 0.121 0.000 2.700 376 R HA 0.780 5.120 4.340 -0.001 0.000 0.253 376 R C 0.355 176.642 176.300 -0.021 0.000 1.091 376 R CA -0.266 55.864 56.100 0.051 0.000 1.104 376 R CB 0.634 30.943 30.300 0.015 0.000 1.202 376 R HN 0.218 nan 8.270 nan 0.000 0.532 377 c N -0.345 118.209 118.600 -0.077 0.000 2.401 377 c HA 0.680 5.249 4.570 -0.001 0.000 0.356 377 c C -0.011 174.042 174.090 -0.063 0.000 1.192 377 c CA -0.655 55.606 56.329 -0.113 0.000 2.028 377 c CB 1.563 43.982 42.510 -0.152 0.000 2.344 377 c HN 0.695 nan 8.230 nan 0.000 0.525 378 S N 0.801 116.468 115.700 -0.056 0.000 2.451 378 S HA 0.369 4.838 4.470 -0.001 0.000 0.301 378 S C 0.307 174.864 174.600 -0.072 0.000 1.116 378 S CA -0.429 57.732 58.200 -0.064 0.000 1.093 378 S CB 0.147 63.301 63.200 -0.077 0.000 1.017 378 S HN 0.777 nan 8.310 nan 0.000 0.482 379 N N 2.470 121.089 118.700 -0.134 0.000 2.159 379 N HA 0.182 4.921 4.740 -0.001 0.000 0.217 379 N C -0.173 175.099 175.510 -0.397 0.000 1.223 379 N CA -0.012 52.872 53.050 -0.277 0.000 0.896 379 N CB 1.067 39.492 38.487 -0.104 0.000 1.064 379 N HN 0.412 nan 8.380 nan 0.000 0.518 380 S N -0.466 115.078 115.700 -0.261 0.000 2.819 380 S HA 0.066 4.535 4.470 -0.001 0.000 0.249 380 S C -0.073 174.589 174.600 0.103 0.000 1.030 380 S CA -0.406 57.626 58.200 -0.279 0.000 1.052 380 S CB 0.500 63.495 63.200 -0.342 0.000 1.017 380 S HN 0.325 nan 8.310 nan 0.000 0.576 381 H N 1.922 120.989 119.070 -0.006 0.000 2.928 381 H HA 0.543 5.099 4.556 -0.001 0.000 0.338 381 H C 0.577 175.972 175.328 0.112 0.000 1.047 381 H CA 1.299 57.376 56.048 0.048 0.000 1.435 381 H CB 0.166 29.928 29.762 -0.001 0.000 1.428 381 H HN 0.383 nan 8.280 nan 0.000 0.590 382 G N 1.247 109.937 108.800 -0.183 0.000 2.494 382 G HA2 0.528 4.488 3.960 -0.001 0.000 0.308 382 G HA3 0.528 4.488 3.960 -0.001 0.000 0.308 382 G C -0.275 174.462 174.900 -0.272 0.000 1.263 382 G CA 0.040 45.033 45.100 -0.178 0.000 0.840 382 G HN 1.134 nan 8.290 nan 0.000 0.479 383 G N -2.056 106.520 108.800 -0.373 0.000 2.829 383 G HA2 0.232 4.191 3.960 -0.001 0.000 0.628 383 G HA3 0.232 4.191 3.960 -0.001 0.000 0.628 383 G C 1.141 175.988 174.900 -0.088 0.000 1.412 383 G CA 0.689 45.446 45.100 -0.572 0.000 0.864 383 G HN 2.202 nan 8.290 nan 0.000 0.544 384 T N -2.178 112.430 114.554 0.090 0.000 2.929 384 T HA -0.052 4.298 4.350 -0.001 0.000 0.271 384 T C 2.587 177.327 174.700 0.067 0.000 1.085 384 T CA 2.296 64.483 62.100 0.146 0.000 1.125 384 T CB -0.490 68.483 68.868 0.176 0.000 0.874 384 T HN 1.866 nan 8.240 nan 0.000 0.494 385 S N 1.580 117.312 115.700 0.055 0.000 2.507 385 S HA 0.244 4.713 4.470 -0.001 0.000 0.235 385 S C 2.151 176.740 174.600 -0.017 0.000 0.988 385 S CA 0.448 58.708 58.200 0.100 0.000 0.944 385 S CB -0.502 62.881 63.200 0.305 0.000 0.762 385 S HN 0.752 nan 8.310 nan 0.000 0.526 386 A N 0.785 123.501 122.820 -0.173 0.000 2.169 386 A HA 0.727 5.046 4.320 -0.001 0.000 0.210 386 A C 2.202 179.724 177.584 -0.103 0.000 1.168 386 A CA 0.617 52.465 52.037 -0.315 0.000 0.813 386 A CB -0.636 17.982 19.000 -0.636 0.000 0.861 386 A HN 0.610 nan 8.150 nan 0.000 0.481 387 A N 0.062 122.865 122.820 -0.029 0.000 1.903 387 A HA 0.361 4.681 4.320 -0.001 0.000 0.213 387 A C 2.416 180.006 177.584 0.010 0.000 1.185 387 A CA 1.441 53.483 52.037 0.009 0.000 0.628 387 A CB -0.906 18.123 19.000 0.049 0.000 0.830 387 A HN 0.896 nan 8.150 nan 0.000 0.446 388 A N 0.582 123.418 122.820 0.028 0.000 1.892 388 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 388 A C 0.176 177.770 177.584 0.018 0.000 1.188 388 A CA 2.060 54.117 52.037 0.034 0.000 0.631 388 A CB -1.718 17.304 19.000 0.036 0.000 0.822 388 A HN 0.436 nan 8.150 nan 0.000 0.447 389 P HA -0.116 nan 4.420 nan 0.000 0.217 389 P C 1.473 178.779 177.300 0.010 0.000 1.150 389 P CA 0.763 63.881 63.100 0.030 0.000 0.832 389 P CB -0.136 31.595 31.700 0.051 0.000 0.787 390 L N -1.140 120.079 121.223 -0.006 0.000 2.079 390 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 390 L C 2.405 179.231 176.870 -0.073 0.000 1.081 390 L CA 1.696 56.533 54.840 -0.006 0.000 0.752 390 L CB -1.160 40.903 42.059 0.006 0.000 0.896 390 L HN -0.011 nan 8.230 nan 0.000 0.433 391 A N 0.029 122.772 122.820 -0.128 0.000 1.898 391 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 391 A C 2.542 179.833 177.584 -0.489 0.000 1.181 391 A CA 1.602 53.433 52.037 -0.344 0.000 0.620 391 A CB -0.634 18.219 19.000 -0.245 0.000 0.819 391 A HN 0.394 nan 8.150 nan 0.000 0.442 392 A N -0.432 122.296 122.820 -0.154 0.000 1.933 392 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 392 A C 2.376 179.967 177.584 0.012 0.000 1.175 392 A CA 1.955 54.001 52.037 0.016 0.000 0.628 392 A CB -1.333 17.715 19.000 0.080 0.000 0.814 392 A HN 0.704 nan 8.150 nan 0.000 0.444 393 G N -0.549 108.244 108.800 -0.011 0.000 2.421 393 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.216 393 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.216 393 G C 1.500 176.408 174.900 0.013 0.000 1.171 393 G CA 1.205 46.326 45.100 0.036 0.000 0.775 393 G HN 0.317 nan 8.290 nan 0.000 0.543 394 V N 0.136 120.001 119.914 -0.081 0.000 2.407 394 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 394 V C 2.463 178.565 176.094 0.012 0.000 1.055 394 V CA 1.285 63.536 62.300 -0.082 0.000 1.049 394 V CB -0.691 31.028 31.823 -0.173 0.000 0.662 394 V HN 0.407 nan 8.190 nan 0.000 0.455 395 Y N 0.168 120.491 120.300 0.038 0.000 2.421 395 Y HA -0.134 4.416 4.550 -0.001 0.000 0.292 395 Y C 2.745 178.660 175.900 0.026 0.000 1.136 395 Y CA 1.063 59.182 58.100 0.032 0.000 1.255 395 Y CB -1.410 37.078 38.460 0.047 0.000 0.991 395 Y HN 0.185 nan 8.280 nan 0.000 0.552 396 T N 0.225 114.878 114.554 0.166 0.000 2.821 396 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 396 T C 2.042 176.788 174.700 0.076 0.000 1.046 396 T CA 1.087 63.247 62.100 0.100 0.000 1.139 396 T CB -0.300 68.612 68.868 0.074 0.000 0.871 396 T HN 0.215 nan 8.240 nan 0.000 0.454 397 L N 0.364 121.632 121.223 0.074 0.000 2.044 397 L HA 0.029 4.369 4.340 -0.001 0.000 0.205 397 L C 2.446 179.350 176.870 0.057 0.000 1.075 397 L CA 0.675 55.547 54.840 0.054 0.000 0.747 397 L CB -0.713 41.371 42.059 0.043 0.000 0.903 397 L HN 0.237 nan 8.230 nan 0.000 0.435 398 L N 0.472 121.746 121.223 0.085 0.000 2.013 398 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 398 L C 2.285 179.190 176.870 0.058 0.000 1.073 398 L CA 1.886 56.772 54.840 0.077 0.000 0.753 398 L CB -0.494 41.647 42.059 0.136 0.000 0.890 398 L HN 0.131 nan 8.230 nan 0.000 0.432 399 L N -0.820 120.444 121.223 0.069 0.000 2.465 399 L HA -0.118 4.222 4.340 -0.001 0.000 0.224 399 L C 2.439 179.333 176.870 0.040 0.000 1.145 399 L CA 0.981 55.850 54.840 0.050 0.000 0.834 399 L CB -0.514 41.576 42.059 0.051 0.000 0.944 399 L HN 0.497 nan 8.230 nan 0.000 0.451 400 E N 0.469 120.692 120.200 0.038 0.000 2.122 400 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 400 E C 2.214 178.831 176.600 0.030 0.000 0.977 400 E CA 0.827 57.245 56.400 0.029 0.000 0.820 400 E CB 0.211 29.925 29.700 0.023 0.000 0.770 400 E HN 0.422 nan 8.360 nan 0.000 0.462 401 A N 0.998 123.837 122.820 0.031 0.000 1.929 401 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 401 A C 1.276 178.879 177.584 0.032 0.000 1.176 401 A CA 0.897 52.950 52.037 0.028 0.000 0.628 401 A CB 0.093 19.104 19.000 0.019 0.000 0.816 401 A HN 0.171 nan 8.150 nan 0.000 0.444 402 N N -1.274 117.448 118.700 0.037 0.000 2.710 402 N HA 0.262 5.002 4.740 -0.001 0.000 0.244 402 N C -2.829 172.709 175.510 0.046 0.000 1.321 402 N CA -1.357 51.720 53.050 0.046 0.000 0.758 402 N CB 1.217 39.739 38.487 0.058 0.000 1.284 402 N HN -0.132 nan 8.380 nan 0.000 0.530 403 P HA 0.066 nan 4.420 nan 0.000 0.226 403 P C 0.638 177.968 177.300 0.049 0.000 1.153 403 P CA 0.710 63.835 63.100 0.041 0.000 0.777 403 P CB 0.365 32.085 31.700 0.034 0.000 0.794 404 N N -0.857 117.875 118.700 0.053 0.000 2.461 404 N HA -0.006 4.734 4.740 -0.001 0.000 0.188 404 N C 0.281 175.836 175.510 0.075 0.000 1.134 404 N CA 0.323 53.409 53.050 0.059 0.000 0.878 404 N CB -0.198 38.320 38.487 0.052 0.000 0.972 404 N HN 0.152 nan 8.380 nan 0.000 0.456 405 L N 1.389 122.659 121.223 0.078 0.000 2.490 405 L HA 0.044 4.384 4.340 -0.001 0.000 0.274 405 L C 0.957 177.880 176.870 0.089 0.000 1.201 405 L CA 0.698 55.589 54.840 0.085 0.000 0.869 405 L CB 0.162 42.249 42.059 0.047 0.000 1.123 405 L HN -0.097 nan 8.230 nan 0.000 0.484 406 T N 3.423 118.031 114.554 0.090 0.000 2.918 406 T HA 0.105 4.455 4.350 -0.001 0.000 0.283 406 T C 1.323 176.093 174.700 0.117 0.000 1.001 406 T CA -0.331 61.835 62.100 0.111 0.000 1.041 406 T CB 0.870 69.766 68.868 0.047 0.000 1.028 406 T HN 0.735 nan 8.240 nan 0.000 0.511 407 W N 2.413 123.787 121.300 0.124 0.000 2.331 407 W HA -0.156 4.504 4.660 -0.000 0.000 0.291 407 W C 1.276 177.912 176.519 0.195 0.000 1.214 407 W CA 0.856 58.283 57.345 0.137 0.000 1.228 407 W CB -0.727 28.845 29.460 0.186 0.000 1.135 407 W HN 0.597 nan 8.180 nan 0.000 0.537 408 R N 0.529 120.642 120.500 -0.645 0.000 2.119 408 R HA -0.072 4.268 4.340 -0.001 0.000 0.222 408 R C 1.910 178.262 176.300 0.088 0.000 1.088 408 R CA 1.344 57.192 56.100 -0.421 0.000 0.984 408 R CB -0.349 29.580 30.300 -0.618 0.000 0.884 408 R HN 0.093 nan 8.270 nan 0.000 0.447 409 D N 0.315 120.732 120.400 0.028 0.000 2.144 409 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 409 D C 1.865 178.120 176.300 -0.075 0.000 0.984 409 D CA 1.119 55.164 54.000 0.074 0.000 0.834 409 D CB 0.138 41.014 40.800 0.128 0.000 0.955 409 D HN 0.015 nan 8.370 nan 0.000 0.465 410 V N 1.258 121.129 119.914 -0.071 0.000 2.407 410 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 410 V C 2.493 178.491 176.094 -0.161 0.000 1.055 410 V CA 1.503 63.700 62.300 -0.171 0.000 1.049 410 V CB -0.421 31.263 31.823 -0.231 0.000 0.662 410 V HN 0.194 nan 8.190 nan 0.000 0.455 411 Q N -1.442 118.333 119.800 -0.042 0.000 2.079 411 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 411 Q C 2.234 178.055 176.000 -0.297 0.000 0.974 411 Q CA 1.851 57.601 55.803 -0.089 0.000 0.840 411 Q CB -0.235 28.566 28.738 0.105 0.000 0.898 411 Q HN 0.676 nan 8.270 nan 0.000 0.430 412 Y N 0.478 120.616 120.300 -0.271 0.000 2.128 412 Y HA -0.261 4.289 4.550 -0.001 0.000 0.284 412 Y C 2.083 177.646 175.900 -0.562 0.000 1.154 412 Y CA 1.018 58.901 58.100 -0.363 0.000 1.149 412 Y CB -0.157 38.234 38.460 -0.114 0.000 0.976 412 Y HN 0.092 nan 8.280 nan 0.000 0.505 413 L N -0.967 119.979 121.223 -0.462 0.000 2.046 413 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 413 L C 2.437 179.143 176.870 -0.273 0.000 1.077 413 L CA 1.698 56.238 54.840 -0.501 0.000 0.747 413 L CB -1.234 40.532 42.059 -0.488 0.000 0.896 413 L HN 0.051 nan 8.230 nan 0.000 0.432 414 S N -0.575 115.010 115.700 -0.192 0.000 2.356 414 S HA -0.124 4.345 4.470 -0.001 0.000 0.223 414 S C 2.019 176.525 174.600 -0.156 0.000 1.032 414 S CA 1.327 59.484 58.200 -0.071 0.000 1.005 414 S CB -0.305 62.919 63.200 0.040 0.000 0.867 414 S HN 0.332 nan 8.310 nan 0.000 0.449 415 I N 1.206 121.557 120.570 -0.365 0.000 2.179 415 I HA -0.182 3.988 4.170 -0.001 0.000 0.242 415 I C 2.032 177.895 176.117 -0.424 0.000 1.088 415 I CA 1.198 62.151 61.300 -0.578 0.000 1.357 415 I CB -0.367 36.919 38.000 -1.190 0.000 1.051 415 I HN 0.220 nan 8.210 nan 0.000 0.409 416 L N 0.237 121.253 121.223 -0.345 0.000 2.156 416 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 416 L C 2.575 179.384 176.870 -0.101 0.000 1.095 416 L CA 1.473 56.198 54.840 -0.191 0.000 0.770 416 L CB -0.456 41.524 42.059 -0.131 0.000 0.914 416 L HN 0.344 nan 8.230 nan 0.000 0.439 417 S N -0.590 115.049 115.700 -0.102 0.000 2.503 417 S HA 0.231 4.701 4.470 -0.001 0.000 0.217 417 S C 1.146 175.742 174.600 -0.007 0.000 0.999 417 S CA 0.002 58.176 58.200 -0.043 0.000 0.914 417 S CB -0.195 62.977 63.200 -0.048 0.000 0.782 417 S HN 0.193 nan 8.310 nan 0.000 0.520 418 A N 1.865 124.686 122.820 0.001 0.000 2.587 418 A HA 0.414 4.734 4.320 -0.001 0.000 0.233 418 A C 0.183 177.798 177.584 0.052 0.000 1.049 418 A CA -0.098 51.971 52.037 0.053 0.000 0.754 418 A CB -0.061 19.013 19.000 0.123 0.000 0.977 418 A HN 0.405 nan 8.150 nan 0.000 0.509 419 V N 3.307 123.247 119.914 0.044 0.000 2.385 419 V HA 0.430 4.550 4.120 -0.001 0.000 0.269 419 V C 1.307 177.394 176.094 -0.012 0.000 1.043 419 V CA 0.053 62.362 62.300 0.015 0.000 0.906 419 V CB 0.779 32.612 31.823 0.017 0.000 0.995 419 V HN 1.170 nan 8.190 nan 0.000 0.467 420 G N 4.402 113.161 108.800 -0.068 0.000 2.414 420 G HA2 0.301 4.260 3.960 -0.001 0.000 0.236 420 G HA3 0.301 4.260 3.960 -0.001 0.000 0.236 420 G C 0.137 174.849 174.900 -0.313 0.000 1.293 420 G CA -0.288 44.683 45.100 -0.215 0.000 0.869 420 G HN 0.738 nan 8.290 nan 0.000 0.556 421 L N 1.572 122.502 121.223 -0.489 0.000 3.141 421 L HA 0.222 4.562 4.340 -0.001 0.000 0.267 421 L C 1.834 178.276 176.870 -0.713 0.000 1.281 421 L CA -0.081 54.498 54.840 -0.435 0.000 1.037 421 L CB 0.382 42.220 42.059 -0.367 0.000 1.407 421 L HN 0.799 nan 8.230 nan 0.000 0.566 422 E N 0.945 120.477 120.200 -1.115 0.000 2.171 422 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 422 E C 1.516 177.775 176.600 -0.570 0.000 0.997 422 E CA 1.223 56.844 56.400 -1.299 0.000 0.810 422 E CB 0.296 29.475 29.700 -0.868 0.000 0.738 422 E HN 0.415 nan 8.360 nan 0.000 0.467 423 K N 0.266 120.455 120.400 -0.353 0.000 2.442 423 K HA -0.047 4.272 4.320 -0.001 0.000 0.198 423 K C 0.027 176.570 176.600 -0.095 0.000 1.042 423 K CA 0.252 56.432 56.287 -0.179 0.000 0.958 423 K CB -0.062 32.353 32.500 -0.142 0.000 0.766 423 K HN 0.025 nan 8.250 nan 0.000 0.474 424 N N 1.121 119.772 118.700 -0.082 0.000 2.663 424 N HA 0.088 4.827 4.740 -0.001 0.000 0.250 424 N C 0.309 175.951 175.510 0.219 0.000 1.129 424 N CA -0.101 52.975 53.050 0.043 0.000 0.995 424 N CB 1.141 39.601 38.487 -0.046 0.000 1.324 424 N HN 0.058 nan 8.380 nan 0.000 0.512 425 A N 1.443 124.347 122.820 0.139 0.000 2.131 425 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 425 A C 1.533 179.212 177.584 0.159 0.000 1.158 425 A CA 1.274 53.410 52.037 0.165 0.000 0.665 425 A CB -0.208 18.840 19.000 0.079 0.000 0.795 425 A HN 0.629 nan 8.150 nan 0.000 0.460 426 D N -0.767 119.722 120.400 0.148 0.000 2.378 426 D HA 0.043 4.683 4.640 -0.001 0.000 0.227 426 D C 1.377 177.685 176.300 0.013 0.000 1.012 426 D CA 0.893 54.931 54.000 0.063 0.000 0.905 426 D CB -0.822 40.007 40.800 0.047 0.000 0.895 426 D HN 0.271 nan 8.370 nan 0.000 0.532 427 G N 0.142 109.039 108.800 0.163 0.000 2.813 427 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.209 427 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.209 427 G C 0.033 174.644 174.900 -0.481 0.000 1.150 427 G CA -0.079 44.939 45.100 -0.136 0.000 0.785 427 G HN 0.090 nan 8.290 nan 0.000 0.535 428 D N -0.300 119.992 120.400 -0.179 0.000 2.735 428 D HA -0.130 4.510 4.640 -0.001 0.000 0.235 428 D C -0.308 175.872 176.300 -0.199 0.000 1.175 428 D CA 0.677 54.586 54.000 -0.151 0.000 0.683 428 D CB -1.383 39.290 40.800 -0.211 0.000 1.008 428 D HN 0.506 nan 8.370 nan 0.000 0.416 429 W N 0.657 121.928 121.300 -0.049 0.000 2.210 429 W HA 0.227 4.887 4.660 -0.000 0.000 0.330 429 W C 1.608 178.115 176.519 -0.019 0.000 1.334 429 W CA -0.057 57.263 57.345 -0.042 0.000 1.227 429 W CB 0.541 29.982 29.460 -0.032 0.000 1.178 429 W HN -0.104 nan 8.180 nan 0.000 0.560 430 R N 1.684 122.306 120.500 0.203 0.000 2.854 430 R HA 0.272 4.612 4.340 -0.001 0.000 0.271 430 R C -0.682 175.736 176.300 0.197 0.000 0.994 430 R CA -1.260 54.932 56.100 0.153 0.000 0.945 430 R CB 1.511 31.870 30.300 0.098 0.000 1.194 430 R HN 0.312 nan 8.270 nan 0.000 0.476 431 D N 0.880 121.367 120.400 0.146 0.000 2.382 431 D HA 0.139 4.778 4.640 -0.001 0.000 0.240 431 D C 0.113 176.509 176.300 0.160 0.000 1.146 431 D CA 0.476 54.564 54.000 0.147 0.000 0.897 431 D CB 1.318 42.179 40.800 0.101 0.000 1.197 431 D HN 0.525 nan 8.370 nan 0.000 0.432 432 S N -1.025 114.789 115.700 0.190 0.000 2.732 432 S HA 0.646 5.116 4.470 -0.001 0.000 0.293 432 S C -0.061 174.651 174.600 0.185 0.000 1.159 432 S CA -0.624 57.700 58.200 0.205 0.000 0.847 432 S CB 1.614 65.020 63.200 0.344 0.000 1.169 432 S HN 0.334 nan 8.310 nan 0.000 0.501 433 A N 0.174 123.109 122.820 0.193 0.000 2.379 433 A HA 0.391 4.711 4.320 -0.001 0.000 0.236 433 A C 0.763 178.442 177.584 0.159 0.000 1.272 433 A CA -0.243 51.892 52.037 0.164 0.000 0.886 433 A CB -0.590 18.510 19.000 0.168 0.000 0.962 433 A HN 0.632 nan 8.150 nan 0.000 0.504 434 M N -0.628 119.072 119.600 0.167 0.000 2.549 434 M HA 0.218 4.698 4.480 -0.001 0.000 0.273 434 M C 1.277 177.628 176.300 0.085 0.000 1.213 434 M CA 0.233 55.585 55.300 0.087 0.000 0.976 434 M CB -0.762 31.794 32.600 -0.072 0.000 1.457 434 M HN 0.691 nan 8.290 nan 0.000 0.485 435 G N 2.345 111.209 108.800 0.106 0.000 2.166 435 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 435 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 435 G C 0.131 175.087 174.900 0.092 0.000 0.986 435 G CA 1.160 46.312 45.100 0.086 0.000 0.683 435 G HN 0.571 nan 8.290 nan 0.000 0.527 436 K N -1.757 118.730 120.400 0.145 0.000 2.578 436 K HA 0.699 5.018 4.320 -0.001 0.000 0.287 436 K C -0.496 176.263 176.600 0.264 0.000 1.010 436 K CA -1.434 54.951 56.287 0.164 0.000 0.889 436 K CB 1.219 33.822 32.500 0.172 0.000 1.514 436 K HN -0.005 nan 8.250 nan 0.000 0.424 437 K N 0.776 121.324 120.400 0.247 0.000 2.126 437 K HA 0.217 4.537 4.320 -0.001 0.000 0.257 437 K C -1.038 175.910 176.600 0.581 0.000 1.007 437 K CA -0.546 55.962 56.287 0.368 0.000 0.928 437 K CB 0.590 33.285 32.500 0.325 0.000 1.013 437 K HN 0.620 nan 8.250 nan 0.000 0.473 438 Y N -0.364 120.113 120.300 0.295 0.000 2.446 438 Y HA 0.287 4.837 4.550 -0.001 0.000 0.345 438 Y C -0.705 175.049 175.900 -0.243 0.000 0.984 438 Y CA -0.556 57.486 58.100 -0.096 0.000 1.058 438 Y CB 2.105 40.304 38.460 -0.435 0.000 1.220 438 Y HN 0.599 nan 8.280 nan 0.000 0.455 439 S N 3.814 118.546 115.700 -1.613 0.000 2.538 439 S HA 0.335 4.804 4.470 -0.001 0.000 0.288 439 S C -0.183 173.667 174.600 -1.250 0.000 1.108 439 S CA -0.592 56.750 58.200 -1.431 0.000 0.971 439 S CB 0.612 62.568 63.200 -2.073 0.000 1.041 439 S HN 0.957 nan 8.310 nan 0.000 0.483 440 H N 2.551 121.129 119.070 -0.820 0.000 2.556 440 H HA 0.065 4.621 4.556 -0.001 0.000 0.268 440 H C 1.870 176.918 175.328 -0.467 0.000 0.996 440 H CA 0.486 56.252 56.048 -0.469 0.000 1.157 440 H CB 0.501 30.122 29.762 -0.235 0.000 1.355 440 H HN 0.498 nan 8.280 nan 0.000 0.597 441 R N 0.051 120.225 120.500 -0.544 0.000 2.142 441 R HA -0.006 4.334 4.340 -0.001 0.000 0.204 441 R C 0.638 176.503 176.300 -0.725 0.000 1.059 441 R CA 0.729 56.411 56.100 -0.696 0.000 1.055 441 R CB 0.233 29.932 30.300 -1.002 0.000 0.976 441 R HN 0.157 nan 8.270 nan 0.000 0.483 442 Y N -0.075 119.930 120.300 -0.491 0.000 2.507 442 Y HA 0.409 4.959 4.550 -0.001 0.000 0.254 442 Y C 1.122 176.856 175.900 -0.277 0.000 1.171 442 Y CA -0.044 57.882 58.100 -0.290 0.000 1.238 442 Y CB 1.060 39.445 38.460 -0.124 0.000 1.148 442 Y HN 0.369 nan 8.280 nan 0.000 0.525 443 G N 1.033 109.593 108.800 -0.401 0.000 2.566 443 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.280 443 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.280 443 G C 0.323 175.024 174.900 -0.333 0.000 1.225 443 G CA 0.496 45.397 45.100 -0.332 0.000 0.966 443 G HN 0.276 nan 8.290 nan 0.000 0.560 444 F N 3.122 123.184 119.950 0.186 0.000 2.797 444 F HA 0.469 4.995 4.527 -0.001 0.000 0.302 444 F C 1.775 177.743 175.800 0.279 0.000 1.130 444 F CA 1.672 59.843 58.000 0.286 0.000 1.387 444 F CB 0.372 39.484 39.000 0.187 0.000 1.107 444 F HN 1.307 nan 8.300 nan 0.000 0.577 445 G N 0.494 109.532 108.800 0.397 0.000 2.315 445 G HA2 0.034 3.994 3.960 -0.001 0.000 0.296 445 G HA3 0.034 3.994 3.960 -0.001 0.000 0.296 445 G C -1.378 173.624 174.900 0.170 0.000 1.289 445 G CA -1.081 44.192 45.100 0.288 0.000 0.996 445 G HN 0.161 nan 8.290 nan 0.000 0.487 446 K N -0.390 120.060 120.400 0.082 0.000 2.110 446 K HA 0.764 5.083 4.320 -0.001 0.000 0.263 446 K C 0.160 176.775 176.600 0.026 0.000 0.975 446 K CA -0.904 55.392 56.287 0.015 0.000 0.895 446 K CB 1.921 34.383 32.500 -0.064 0.000 1.060 446 K HN 0.475 nan 8.250 nan 0.000 0.448 447 I N 1.877 122.450 120.570 0.004 0.000 2.588 447 I HA -0.030 4.140 4.170 -0.001 0.000 0.283 447 I C -0.006 176.136 176.117 0.041 0.000 1.119 447 I CA 0.260 61.570 61.300 0.016 0.000 1.419 447 I CB 0.478 38.464 38.000 -0.022 0.000 1.394 447 I HN 0.728 nan 8.210 nan 0.000 0.562 448 D N 5.681 126.106 120.400 0.042 0.000 2.421 448 D HA 0.340 4.980 4.640 -0.001 0.000 0.254 448 D C 0.566 176.889 176.300 0.039 0.000 1.238 448 D CA -0.384 53.650 54.000 0.057 0.000 0.919 448 D CB 1.865 42.704 40.800 0.064 0.000 1.152 448 D HN 0.616 nan 8.370 nan 0.000 0.552 449 A N 4.111 126.944 122.820 0.021 0.000 1.873 449 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 449 A C 2.006 179.594 177.584 0.006 0.000 1.193 449 A CA 1.508 53.542 52.037 -0.005 0.000 0.629 449 A CB -0.791 18.179 19.000 -0.051 0.000 0.826 449 A HN 0.829 nan 8.150 nan 0.000 0.447 450 H N -0.216 118.826 119.070 -0.045 0.000 2.293 450 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 450 H C 2.142 177.467 175.328 -0.005 0.000 1.082 450 H CA 2.183 58.214 56.048 -0.029 0.000 1.308 450 H CB -0.182 29.562 29.762 -0.030 0.000 1.375 450 H HN 0.504 nan 8.280 nan 0.000 0.495 451 K N 0.014 120.467 120.400 0.088 0.000 2.103 451 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 451 K C 2.407 178.988 176.600 -0.032 0.000 1.048 451 K CA 1.229 57.542 56.287 0.043 0.000 0.930 451 K CB -0.120 32.423 32.500 0.072 0.000 0.716 451 K HN 0.147 nan 8.250 nan 0.000 0.444 452 L N 0.734 121.939 121.223 -0.030 0.000 2.005 452 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 452 L C 1.807 178.639 176.870 -0.064 0.000 1.072 452 L CA 1.583 56.399 54.840 -0.040 0.000 0.744 452 L CB -0.373 41.687 42.059 0.001 0.000 0.895 452 L HN 0.099 nan 8.230 nan 0.000 0.433 453 I N -0.085 120.437 120.570 -0.080 0.000 2.315 453 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 453 I C 2.503 178.555 176.117 -0.108 0.000 1.117 453 I CA 1.029 62.278 61.300 -0.084 0.000 1.404 453 I CB -0.727 37.217 38.000 -0.094 0.000 1.071 453 I HN 0.318 nan 8.210 nan 0.000 0.419 454 E N 0.441 120.532 120.200 -0.183 0.000 2.038 454 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 454 E C 2.251 178.829 176.600 -0.036 0.000 1.000 454 E CA 1.921 58.233 56.400 -0.146 0.000 0.803 454 E CB -0.419 29.175 29.700 -0.177 0.000 0.750 454 E HN 0.618 nan 8.360 nan 0.000 0.448 455 M N -0.148 119.441 119.600 -0.017 0.000 2.557 455 M HA 0.010 4.490 4.480 -0.001 0.000 0.259 455 M C 1.858 178.211 176.300 0.089 0.000 1.086 455 M CA 1.596 56.924 55.300 0.046 0.000 1.096 455 M CB -0.061 32.566 32.600 0.044 0.000 1.424 455 M HN -0.058 nan 8.290 nan 0.000 0.488 456 S N 0.369 116.085 115.700 0.027 0.000 2.489 456 S HA 0.020 4.490 4.470 -0.001 0.000 0.228 456 S C 1.716 176.386 174.600 0.117 0.000 0.995 456 S CA 0.463 58.701 58.200 0.063 0.000 0.934 456 S CB -0.336 62.859 63.200 -0.009 0.000 0.771 456 S HN 0.645 nan 8.310 nan 0.000 0.522 457 K N 1.199 121.643 120.400 0.074 0.000 2.097 457 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 457 K C 1.580 178.228 176.600 0.081 0.000 1.050 457 K CA 1.614 57.939 56.287 0.063 0.000 0.938 457 K CB -0.261 32.260 32.500 0.034 0.000 0.718 457 K HN 0.691 nan 8.250 nan 0.000 0.442 458 T N -2.692 111.926 114.554 0.106 0.000 3.266 458 T HA 0.068 4.417 4.350 -0.001 0.000 0.278 458 T C -0.398 174.372 174.700 0.118 0.000 1.010 458 T CA -0.799 61.351 62.100 0.084 0.000 0.909 458 T CB -0.174 68.729 68.868 0.059 0.000 1.122 458 T HN 0.213 nan 8.240 nan 0.000 0.536 459 W N 2.360 123.645 121.300 -0.024 0.000 2.287 459 W HA 0.410 5.069 4.660 -0.001 0.000 0.313 459 W C -1.017 175.473 176.519 -0.048 0.000 1.267 459 W CA -0.488 56.836 57.345 -0.036 0.000 1.201 459 W CB 0.683 30.122 29.460 -0.034 0.000 1.196 459 W HN 0.285 nan 8.180 nan 0.000 0.536 460 E N 4.523 124.210 120.200 -0.854 0.000 2.115 460 E HA 0.042 4.392 4.350 -0.001 0.000 0.282 460 E C -0.183 175.901 176.600 -0.860 0.000 0.987 460 E CA -0.641 55.364 56.400 -0.658 0.000 0.797 460 E CB 0.765 30.163 29.700 -0.502 0.000 1.086 460 E HN 0.339 nan 8.360 nan 0.000 0.397 461 N N 1.303 119.785 118.700 -0.362 0.000 2.294 461 N HA -0.065 4.675 4.740 -0.001 0.000 0.248 461 N C -0.496 174.861 175.510 -0.255 0.000 1.242 461 N CA 0.201 53.155 53.050 -0.159 0.000 0.848 461 N CB 0.493 38.956 38.487 -0.039 0.000 1.084 461 N HN 0.155 nan 8.380 nan 0.000 0.457 462 V N 2.537 122.331 119.914 -0.201 0.000 3.003 462 V HA 0.080 4.199 4.120 -0.001 0.000 0.305 462 V C 0.915 176.909 176.094 -0.167 0.000 1.078 462 V CA -0.673 61.467 62.300 -0.266 0.000 1.083 462 V CB 0.712 32.302 31.823 -0.388 0.000 1.039 462 V HN 0.634 nan 8.190 nan 0.000 0.481 463 N N 1.222 119.826 118.700 -0.160 0.000 2.260 463 N HA 0.218 4.958 4.740 -0.001 0.000 0.230 463 N C 0.168 175.627 175.510 -0.085 0.000 1.323 463 N CA 0.230 53.211 53.050 -0.115 0.000 0.897 463 N CB 0.205 38.618 38.487 -0.124 0.000 1.146 463 N HN 0.888 nan 8.380 nan 0.000 0.460 464 A N 0.057 122.842 122.820 -0.059 0.000 2.425 464 A HA 0.028 4.348 4.320 -0.001 0.000 0.242 464 A C 0.563 178.135 177.584 -0.021 0.000 1.077 464 A CA -0.182 51.846 52.037 -0.016 0.000 0.781 464 A CB 0.000 18.999 19.000 -0.001 0.000 1.020 464 A HN 0.638 nan 8.150 nan 0.000 0.494 465 Q N 0.184 120.025 119.800 0.069 0.000 2.352 465 Q HA 0.405 4.745 4.340 -0.001 0.000 0.260 465 Q C 0.063 176.082 176.000 0.032 0.000 0.976 465 Q CA 0.611 56.493 55.803 0.132 0.000 0.881 465 Q CB 0.461 29.420 28.738 0.368 0.000 1.235 465 Q HN 0.908 nan 8.270 nan 0.000 0.419 466 T N 0.025 114.552 114.554 -0.045 0.000 2.716 466 T HA 0.799 5.149 4.350 -0.001 0.000 0.286 466 T C -1.398 173.280 174.700 -0.037 0.000 1.052 466 T CA -0.870 60.967 62.100 -0.438 0.000 1.024 466 T CB 0.775 69.403 68.868 -0.400 0.000 1.349 466 T HN 0.764 nan 8.240 nan 0.000 0.525 467 W N -0.799 120.537 121.300 0.059 0.000 3.213 467 W HA 0.790 5.449 4.660 -0.001 0.000 0.318 467 W C -2.303 174.138 176.519 -0.130 0.000 1.248 467 W CA -1.754 55.525 57.345 -0.111 0.000 1.187 467 W CB 0.904 29.989 29.460 -0.626 0.000 1.403 467 W HN 0.629 nan 8.180 nan 0.000 0.556 468 F N 3.431 123.248 119.950 -0.222 0.000 2.434 468 F HA 0.538 5.065 4.527 -0.000 0.000 0.355 468 F C -1.250 174.469 175.800 -0.134 0.000 1.115 468 F CA -1.941 55.869 58.000 -0.317 0.000 1.010 468 F CB 0.662 39.267 39.000 -0.657 0.000 1.234 468 F HN 0.450 nan 8.300 nan 0.000 0.439 469 Y N 6.838 126.835 120.300 -0.506 0.000 2.350 469 Y HA 0.418 4.968 4.550 -0.001 0.000 0.340 469 Y C -0.318 175.146 175.900 -0.726 0.000 1.006 469 Y CA -1.198 56.600 58.100 -0.503 0.000 1.166 469 Y CB 1.170 39.468 38.460 -0.269 0.000 1.168 469 Y HN 0.332 nan 8.280 nan 0.000 0.502 470 L N 6.526 127.445 121.223 -0.506 0.000 2.399 470 L HA 0.418 4.758 4.340 -0.001 0.000 0.265 470 L C -1.913 174.710 176.870 -0.413 0.000 1.089 470 L CA -1.863 52.659 54.840 -0.530 0.000 0.802 470 L CB 0.262 42.014 42.059 -0.513 0.000 1.180 470 L HN 0.454 nan 8.230 nan 0.000 0.454 471 P HA 0.069 nan 4.420 nan 0.000 0.272 471 P C -0.754 176.310 177.300 -0.393 0.000 1.240 471 P CA -0.412 62.507 63.100 -0.301 0.000 0.791 471 P CB 0.310 31.876 31.700 -0.223 0.000 0.978 472 T N 1.725 116.065 114.554 -0.357 0.000 2.832 472 T HA 0.328 4.677 4.350 -0.001 0.000 0.296 472 T C 0.202 174.544 174.700 -0.597 0.000 0.968 472 T CA -0.107 61.693 62.100 -0.500 0.000 1.107 472 T CB -0.215 68.374 68.868 -0.464 0.000 0.916 472 T HN 0.174 nan 8.240 nan 0.000 0.517 473 L N 4.138 124.970 121.223 -0.651 0.000 2.280 473 L HA 0.423 4.763 4.340 -0.001 0.000 0.287 473 L C -0.807 175.772 176.870 -0.484 0.000 1.023 473 L CA -1.012 53.545 54.840 -0.472 0.000 0.819 473 L CB 0.620 42.436 42.059 -0.404 0.000 1.212 473 L HN 0.656 nan 8.230 nan 0.000 0.420 474 Y N 2.766 123.021 120.300 -0.076 0.000 2.477 474 Y HA 0.158 4.708 4.550 -0.000 0.000 0.349 474 Y C 1.053 176.905 175.900 -0.080 0.000 0.977 474 Y CA -0.393 57.672 58.100 -0.059 0.000 1.214 474 Y CB 1.067 39.506 38.460 -0.035 0.000 1.124 474 Y HN 0.367 nan 8.280 nan 0.000 0.521 475 V N 1.166 121.023 119.914 -0.096 0.000 2.535 475 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 475 V C 1.283 177.327 176.094 -0.082 0.000 1.045 475 V CA 1.316 63.515 62.300 -0.168 0.000 1.058 475 V CB -0.189 31.322 31.823 -0.520 0.000 0.689 475 V HN 0.946 nan 8.190 nan 0.000 0.461 476 S N 0.524 116.201 115.700 -0.040 0.000 3.608 476 S HA -0.209 4.261 4.470 -0.001 0.000 0.382 476 S C 0.022 174.637 174.600 0.025 0.000 0.945 476 S CA 0.580 58.814 58.200 0.056 0.000 1.256 476 S CB -0.926 62.328 63.200 0.090 0.000 0.913 476 S HN 0.763 nan 8.310 nan 0.000 0.518 477 Q N 0.461 120.265 119.800 0.006 0.000 2.359 477 Q HA 0.817 5.156 4.340 -0.001 0.000 0.275 477 Q C -0.597 175.443 176.000 0.066 0.000 1.082 477 Q CA -0.728 55.105 55.803 0.051 0.000 0.849 477 Q CB 2.235 31.024 28.738 0.086 0.000 1.377 477 Q HN 0.343 nan 8.270 nan 0.000 0.452 478 S N -0.247 115.491 115.700 0.064 0.000 2.537 478 S HA 0.687 5.156 4.470 -0.001 0.000 0.270 478 S C -1.614 173.016 174.600 0.051 0.000 1.142 478 S CA -0.328 57.904 58.200 0.053 0.000 0.870 478 S CB 2.063 65.288 63.200 0.041 0.000 1.112 478 S HN 0.584 nan 8.310 nan 0.000 0.466 479 T N 1.609 116.192 114.554 0.048 0.000 2.830 479 T HA 0.507 4.856 4.350 -0.001 0.000 0.322 479 T C -1.346 173.379 174.700 0.042 0.000 1.501 479 T CA -0.427 61.698 62.100 0.040 0.000 1.036 479 T CB 1.158 70.048 68.868 0.036 0.000 1.379 479 T HN 0.774 nan 8.240 nan 0.000 0.493 480 N N 0.776 119.498 118.700 0.035 0.000 2.142 480 N HA 0.169 4.908 4.740 -0.001 0.000 0.233 480 N C -0.650 174.872 175.510 0.020 0.000 1.335 480 N CA -0.324 52.750 53.050 0.040 0.000 0.837 480 N CB 0.835 39.348 38.487 0.044 0.000 1.238 480 N HN 0.380 nan 8.380 nan 0.000 0.501 481 S N 0.167 115.875 115.700 0.013 0.000 2.454 481 S HA 0.340 4.809 4.470 -0.001 0.000 0.306 481 S C 1.240 175.837 174.600 -0.005 0.000 1.100 481 S CA -0.025 58.175 58.200 -0.000 0.000 1.087 481 S CB 1.112 64.313 63.200 0.002 0.000 1.019 481 S HN 0.273 nan 8.310 nan 0.000 0.480 482 T N 1.479 116.022 114.554 -0.017 0.000 3.007 482 T HA 0.051 4.401 4.350 -0.001 0.000 0.270 482 T C 0.957 175.648 174.700 -0.016 0.000 1.107 482 T CA 0.982 63.070 62.100 -0.020 0.000 1.118 482 T CB -0.358 68.491 68.868 -0.032 0.000 0.889 482 T HN 0.763 nan 8.240 nan 0.000 0.506 483 E N 0.657 120.849 120.200 -0.012 0.000 2.478 483 E HA 0.125 4.475 4.350 -0.001 0.000 0.194 483 E C 0.365 176.962 176.600 -0.005 0.000 1.045 483 E CA 0.117 56.511 56.400 -0.010 0.000 0.868 483 E CB 0.272 29.967 29.700 -0.008 0.000 0.885 483 E HN 0.694 nan 8.360 nan 0.000 0.505 484 E N 0.602 120.801 120.200 -0.001 0.000 2.242 484 E HA 0.247 4.597 4.350 -0.001 0.000 0.275 484 E C -0.865 175.736 176.600 0.001 0.000 1.002 484 E CA -0.153 56.249 56.400 0.005 0.000 0.841 484 E CB 1.826 31.533 29.700 0.013 0.000 1.109 484 E HN -0.167 nan 8.360 nan 0.000 0.394 485 T N 2.677 117.234 114.554 0.004 0.000 2.879 485 T HA 0.324 4.673 4.350 -0.001 0.000 0.290 485 T C -0.425 174.286 174.700 0.018 0.000 0.993 485 T CA -0.666 61.432 62.100 -0.004 0.000 0.975 485 T CB 0.453 69.312 68.868 -0.015 0.000 0.981 485 T HN 0.246 nan 8.240 nan 0.000 0.439 486 L N 4.617 125.857 121.223 0.028 0.000 2.302 486 L HA 0.416 4.755 4.340 -0.001 0.000 0.285 486 L C 0.798 177.737 176.870 0.114 0.000 1.090 486 L CA -0.542 54.363 54.840 0.108 0.000 0.866 486 L CB -0.097 42.079 42.059 0.195 0.000 1.244 486 L HN 0.697 nan 8.230 nan 0.000 0.435 487 E N 2.112 122.363 120.200 0.086 0.000 2.235 487 E HA 0.660 5.010 4.350 -0.001 0.000 0.265 487 E C -0.976 175.672 176.600 0.081 0.000 0.940 487 E CA -0.850 55.580 56.400 0.051 0.000 0.819 487 E CB 2.357 32.061 29.700 0.007 0.000 1.206 487 E HN 0.249 nan 8.360 nan 0.000 0.409 488 S N 1.437 117.153 115.700 0.027 0.000 2.614 488 S HA 0.418 4.888 4.470 -0.001 0.000 0.275 488 S C -1.338 173.345 174.600 0.138 0.000 1.161 488 S CA -0.627 57.636 58.200 0.104 0.000 0.969 488 S CB 1.290 64.600 63.200 0.183 0.000 1.059 488 S HN 0.422 nan 8.310 nan 0.000 0.482 489 V N 6.035 126.086 119.914 0.227 0.000 2.715 489 V HA 0.741 4.861 4.120 -0.001 0.000 0.310 489 V C -0.129 176.151 176.094 0.309 0.000 1.054 489 V CA -0.789 61.666 62.300 0.259 0.000 0.928 489 V CB 1.600 33.513 31.823 0.150 0.000 1.007 489 V HN 0.884 nan 8.190 nan 0.000 0.437 490 I N -0.285 120.485 120.570 0.333 0.000 2.894 490 I HA 0.761 4.931 4.170 -0.001 0.000 0.302 490 I C -0.723 175.530 176.117 0.226 0.000 1.188 490 I CA -0.437 61.002 61.300 0.230 0.000 1.014 490 I CB 2.734 40.830 38.000 0.159 0.000 1.242 490 I HN 0.462 nan 8.210 nan 0.000 0.430 491 T N 5.563 120.211 114.554 0.158 0.000 2.779 491 T HA 0.622 4.972 4.350 -0.001 0.000 0.280 491 T C -0.278 174.512 174.700 0.151 0.000 0.987 491 T CA -0.259 61.935 62.100 0.157 0.000 0.966 491 T CB 1.275 70.205 68.868 0.103 0.000 0.933 491 T HN 0.387 nan 8.240 nan 0.000 0.442 492 I N 3.324 124.012 120.570 0.195 0.000 2.362 492 I HA 0.313 4.482 4.170 -0.001 0.000 0.289 492 I C 0.831 177.009 176.117 0.101 0.000 0.994 492 I CA -0.696 60.702 61.300 0.163 0.000 1.158 492 I CB 1.568 39.691 38.000 0.207 0.000 1.315 492 I HN 0.656 nan 8.210 nan 0.000 0.451 493 S N 3.689 119.425 115.700 0.060 0.000 2.617 493 S HA 0.173 4.643 4.470 -0.001 0.000 0.269 493 S C 0.953 175.545 174.600 -0.014 0.000 1.292 493 S CA -0.519 57.698 58.200 0.028 0.000 1.010 493 S CB 1.784 64.999 63.200 0.025 0.000 0.944 493 S HN 0.781 nan 8.310 nan 0.000 0.536 494 E N 1.209 121.404 120.200 -0.008 0.000 2.077 494 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 494 E C 1.383 177.955 176.600 -0.047 0.000 0.989 494 E CA 1.029 57.414 56.400 -0.024 0.000 0.800 494 E CB -0.048 29.649 29.700 -0.005 0.000 0.746 494 E HN 0.546 nan 8.360 nan 0.000 0.452 495 K N 0.434 120.815 120.400 -0.031 0.000 2.057 495 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 495 K C 2.332 178.900 176.600 -0.054 0.000 1.049 495 K CA 1.056 57.324 56.287 -0.032 0.000 0.931 495 K CB -0.781 31.711 32.500 -0.013 0.000 0.714 495 K HN 0.034 nan 8.250 nan 0.000 0.440 496 S N 1.009 116.674 115.700 -0.058 0.000 2.374 496 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 496 S C 2.000 176.440 174.600 -0.266 0.000 1.037 496 S CA 1.044 59.204 58.200 -0.067 0.000 1.024 496 S CB -0.133 63.079 63.200 0.020 0.000 0.861 496 S HN 0.206 nan 8.310 nan 0.000 0.456 497 L N 0.531 121.513 121.223 -0.402 0.000 2.109 497 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 497 L C 2.777 179.529 176.870 -0.197 0.000 1.086 497 L CA 1.086 55.618 54.840 -0.512 0.000 0.760 497 L CB -0.461 41.369 42.059 -0.382 0.000 0.910 497 L HN 0.350 nan 8.230 nan 0.000 0.437 498 Q N 0.037 119.767 119.800 -0.116 0.000 2.050 498 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 498 Q C 1.736 177.702 176.000 -0.057 0.000 0.980 498 Q CA 1.857 57.622 55.803 -0.064 0.000 0.840 498 Q CB -0.034 28.676 28.738 -0.046 0.000 0.898 498 Q HN 0.416 nan 8.270 nan 0.000 0.424 499 D N -0.019 120.349 120.400 -0.054 0.000 2.218 499 D HA -0.116 4.524 4.640 -0.001 0.000 0.204 499 D C 1.092 177.378 176.300 -0.023 0.000 0.976 499 D CA 1.170 55.152 54.000 -0.030 0.000 0.853 499 D CB 0.004 40.797 40.800 -0.011 0.000 0.939 499 D HN 0.287 nan 8.370 nan 0.000 0.481 500 A N 0.121 122.920 122.820 -0.035 0.000 2.251 500 A HA 0.105 4.424 4.320 -0.001 0.000 0.209 500 A C 0.937 178.507 177.584 -0.024 0.000 1.187 500 A CA 0.311 52.348 52.037 -0.000 0.000 0.823 500 A CB -0.351 18.688 19.000 0.065 0.000 0.846 500 A HN 0.194 nan 8.150 nan 0.000 0.486 501 N N -2.478 116.197 118.700 -0.041 0.000 2.741 501 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 501 N C -0.579 174.898 175.510 -0.055 0.000 1.115 501 N CA 0.721 53.735 53.050 -0.061 0.000 0.724 501 N CB -2.298 36.134 38.487 -0.091 0.000 1.090 501 N HN 0.463 nan 8.380 nan 0.000 0.558 502 F N 0.898 120.739 119.950 -0.182 0.000 2.391 502 F HA 0.366 4.893 4.527 -0.001 0.000 0.359 502 F C 1.345 177.061 175.800 -0.140 0.000 1.122 502 F CA -0.464 57.429 58.000 -0.179 0.000 1.120 502 F CB 0.929 39.778 39.000 -0.251 0.000 1.142 502 F HN 0.065 nan 8.300 nan 0.000 0.483 503 K N 5.433 125.566 120.400 -0.445 0.000 2.063 503 K HA 0.158 4.477 4.320 -0.001 0.000 0.204 503 K C -0.192 176.276 176.600 -0.220 0.000 1.039 503 K CA 0.580 56.712 56.287 -0.258 0.000 0.957 503 K CB 0.359 32.717 32.500 -0.238 0.000 0.764 503 K HN 0.785 nan 8.250 nan 0.000 0.447 504 R N -0.254 119.968 120.500 -0.463 0.000 2.692 504 R HA 0.351 4.691 4.340 -0.001 0.000 0.269 504 R C -0.979 175.179 176.300 -0.237 0.000 1.030 504 R CA -0.825 55.179 56.100 -0.160 0.000 0.882 504 R CB 0.591 30.868 30.300 -0.038 0.000 1.250 504 R HN -0.065 nan 8.270 nan 0.000 0.465 505 I N 1.638 122.294 120.570 0.144 0.000 2.634 505 I HA 0.079 4.248 4.170 -0.001 0.000 0.284 505 I C 0.713 176.660 176.117 -0.283 0.000 1.124 505 I CA 0.240 61.639 61.300 0.164 0.000 1.417 505 I CB 1.125 39.318 38.000 0.322 0.000 1.396 505 I HN 0.785 nan 8.210 nan 0.000 0.571 506 E N 3.149 123.045 120.200 -0.508 0.000 2.949 506 E HA 0.210 4.560 4.350 -0.001 0.000 0.182 506 E C -0.224 175.810 176.600 -0.943 0.000 1.154 506 E CA -0.327 55.101 56.400 -1.619 0.000 1.205 506 E CB 0.399 29.106 29.700 -1.655 0.000 1.865 506 E HN 0.510 nan 8.360 nan 0.000 0.516 507 H N 0.418 119.314 119.070 -0.289 0.000 2.472 507 H HA 0.451 5.007 4.556 -0.001 0.000 0.335 507 H C -0.758 174.707 175.328 0.228 0.000 1.136 507 H CA -0.363 55.717 56.048 0.053 0.000 1.264 507 H CB 1.861 31.628 29.762 0.007 0.000 1.486 507 H HN -0.031 nan 8.280 nan 0.000 0.517 508 V N 2.123 122.252 119.914 0.359 0.000 2.604 508 V HA 0.246 4.365 4.120 -0.001 0.000 0.305 508 V C 0.181 176.418 176.094 0.238 0.000 1.043 508 V CA -0.469 61.993 62.300 0.270 0.000 0.888 508 V CB 2.235 34.196 31.823 0.229 0.000 0.995 508 V HN 0.789 nan 8.190 nan 0.000 0.429 509 T N 3.728 118.399 114.554 0.195 0.000 2.876 509 T HA 0.704 5.053 4.350 -0.001 0.000 0.289 509 T C -1.170 173.577 174.700 0.079 0.000 1.014 509 T CA -0.308 61.875 62.100 0.137 0.000 0.986 509 T CB 1.681 70.665 68.868 0.192 0.000 1.021 509 T HN 0.370 nan 8.240 nan 0.000 0.458 510 V N 3.623 123.600 119.914 0.104 0.000 2.525 510 V HA 0.480 4.600 4.120 -0.001 0.000 0.299 510 V C -0.185 175.974 176.094 0.108 0.000 1.034 510 V CA -0.756 61.646 62.300 0.171 0.000 0.863 510 V CB 2.175 34.172 31.823 0.290 0.000 0.999 510 V HN 0.960 nan 8.190 nan 0.000 0.423 511 T N 4.898 119.487 114.554 0.058 0.000 2.758 511 T HA 0.633 4.983 4.350 -0.001 0.000 0.285 511 T C -0.225 174.546 174.700 0.118 0.000 0.981 511 T CA -0.367 61.722 62.100 -0.018 0.000 0.965 511 T CB 1.404 70.207 68.868 -0.108 0.000 0.927 511 T HN 0.720 nan 8.240 nan 0.000 0.448 512 V N 0.387 120.383 119.914 0.137 0.000 2.960 512 V HA 0.854 4.973 4.120 -0.001 0.000 0.315 512 V C -1.143 175.108 176.094 0.262 0.000 1.087 512 V CA -1.074 61.379 62.300 0.256 0.000 0.982 512 V CB 2.343 34.310 31.823 0.240 0.000 1.039 512 V HN 0.678 nan 8.190 nan 0.000 0.437 513 D N 2.007 122.615 120.400 0.346 0.000 2.440 513 D HA 0.567 5.206 4.640 -0.001 0.000 0.252 513 D C -1.048 175.523 176.300 0.452 0.000 1.180 513 D CA -0.162 54.059 54.000 0.368 0.000 0.894 513 D CB 0.883 41.887 40.800 0.341 0.000 1.111 513 D HN 0.700 nan 8.370 nan 0.000 0.544 514 I N 2.651 123.468 120.570 0.412 0.000 2.468 514 I HA 0.241 4.411 4.170 -0.001 0.000 0.285 514 I C -0.288 176.008 176.117 0.298 0.000 1.039 514 I CA -0.856 60.644 61.300 0.333 0.000 1.074 514 I CB 1.987 40.159 38.000 0.286 0.000 1.228 514 I HN 0.082 nan 8.210 nan 0.000 0.436 515 D N 4.582 125.100 120.400 0.196 0.000 2.255 515 D HA 0.442 5.082 4.640 -0.001 0.000 0.249 515 D C -0.092 176.270 176.300 0.103 0.000 1.078 515 D CA 0.330 54.427 54.000 0.163 0.000 0.896 515 D CB 2.021 42.943 40.800 0.203 0.000 1.194 515 D HN 0.601 nan 8.370 nan 0.000 0.429 516 T N -1.706 112.883 114.554 0.059 0.000 2.933 516 T HA 0.336 4.686 4.350 -0.001 0.000 0.305 516 T C 0.615 175.301 174.700 -0.022 0.000 1.092 516 T CA -0.803 61.314 62.100 0.029 0.000 1.008 516 T CB 2.019 70.903 68.868 0.027 0.000 1.102 516 T HN 0.196 nan 8.240 nan 0.000 0.469 517 E N 1.100 121.280 120.200 -0.034 0.000 2.112 517 E HA 0.110 4.460 4.350 -0.001 0.000 0.190 517 E C 0.240 176.748 176.600 -0.153 0.000 0.979 517 E CA 0.629 56.985 56.400 -0.073 0.000 0.814 517 E CB 0.194 29.860 29.700 -0.055 0.000 0.762 517 E HN 0.497 nan 8.360 nan 0.000 0.460 518 I N 1.202 121.645 120.570 -0.212 0.000 2.521 518 I HA 0.181 4.350 4.170 -0.001 0.000 0.277 518 I C 0.849 176.881 176.117 -0.143 0.000 1.054 518 I CA -0.205 60.925 61.300 -0.283 0.000 1.117 518 I CB 1.301 38.884 38.000 -0.694 0.000 1.217 518 I HN -0.016 nan 8.210 nan 0.000 0.469 519 R N 4.235 124.661 120.500 -0.123 0.000 2.083 519 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 519 R C 2.009 178.320 176.300 0.018 0.000 1.137 519 R CA 2.100 58.149 56.100 -0.085 0.000 0.951 519 R CB -0.077 30.072 30.300 -0.253 0.000 0.851 519 R HN 0.791 nan 8.270 nan 0.000 0.434 520 G N -0.732 108.048 108.800 -0.034 0.000 2.532 520 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.222 520 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.222 520 G C 1.126 176.057 174.900 0.053 0.000 1.102 520 G CA 1.447 46.544 45.100 -0.005 0.000 0.742 520 G HN 0.563 nan 8.290 nan 0.000 0.577 521 T N -2.063 112.542 114.554 0.085 0.000 3.186 521 T HA 0.319 4.668 4.350 -0.001 0.000 0.257 521 T C 0.475 175.249 174.700 0.122 0.000 1.029 521 T CA -0.116 62.061 62.100 0.128 0.000 0.916 521 T CB 0.435 69.463 68.868 0.266 0.000 1.041 521 T HN -0.006 nan 8.240 nan 0.000 0.562 522 T N 3.477 118.121 114.554 0.150 0.000 2.767 522 T HA 0.573 4.922 4.350 -0.001 0.000 0.284 522 T C 0.167 174.937 174.700 0.116 0.000 0.973 522 T CA -0.616 61.577 62.100 0.155 0.000 0.996 522 T CB 1.503 70.546 68.868 0.293 0.000 0.927 522 T HN 0.532 nan 8.240 nan 0.000 0.456 523 T N -0.419 114.136 114.554 0.002 0.000 2.912 523 T HA 0.787 5.137 4.350 -0.001 0.000 0.288 523 T C -0.780 173.802 174.700 -0.197 0.000 1.030 523 T CA -0.786 61.270 62.100 -0.072 0.000 1.020 523 T CB 1.423 70.251 68.868 -0.067 0.000 1.056 523 T HN 0.313 nan 8.240 nan 0.000 0.480 524 V N 2.309 122.048 119.914 -0.292 0.000 2.569 524 V HA 0.493 4.613 4.120 -0.001 0.000 0.301 524 V C -1.260 174.636 176.094 -0.329 0.000 1.044 524 V CA -0.815 61.252 62.300 -0.389 0.000 0.874 524 V CB 1.781 33.266 31.823 -0.563 0.000 1.002 524 V HN 1.005 nan 8.190 nan 0.000 0.424 525 D N 3.812 124.064 120.400 -0.246 0.000 2.457 525 D HA 0.581 5.221 4.640 -0.001 0.000 0.240 525 D C -0.996 175.233 176.300 -0.119 0.000 1.041 525 D CA -0.381 53.528 54.000 -0.152 0.000 0.861 525 D CB 3.267 44.002 40.800 -0.108 0.000 1.394 525 D HN 0.319 nan 8.370 nan 0.000 0.473 526 L N 2.148 123.365 121.223 -0.010 0.000 2.385 526 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 526 L C -1.160 175.788 176.870 0.130 0.000 0.990 526 L CA -0.641 54.242 54.840 0.071 0.000 0.821 526 L CB 1.505 43.670 42.059 0.177 0.000 1.279 526 L HN 0.316 nan 8.230 nan 0.000 0.412 527 I N 3.656 124.277 120.570 0.085 0.000 2.389 527 I HA 0.235 4.405 4.170 -0.001 0.000 0.288 527 I C 0.480 176.532 176.117 -0.108 0.000 0.999 527 I CA -0.310 61.010 61.300 0.032 0.000 1.129 527 I CB 2.153 40.147 38.000 -0.010 0.000 1.288 527 I HN 0.623 nan 8.210 nan 0.000 0.444 528 S N 5.997 121.552 115.700 -0.242 0.000 2.655 528 S HA 0.397 4.866 4.470 -0.001 0.000 0.265 528 S C -1.920 172.316 174.600 -0.608 0.000 1.240 528 S CA -1.015 56.661 58.200 -0.872 0.000 0.986 528 S CB 1.096 63.818 63.200 -0.798 0.000 0.985 528 S HN 0.359 nan 8.310 nan 0.000 0.562 529 P HA 0.017 nan 4.420 nan 0.000 0.218 529 P C 0.962 178.144 177.300 -0.197 0.000 1.148 529 P CA 1.714 64.590 63.100 -0.373 0.000 0.822 529 P CB -0.178 31.331 31.700 -0.318 0.000 0.784 530 A N -1.365 121.350 122.820 -0.175 0.000 2.278 530 A HA 0.460 4.780 4.320 -0.001 0.000 0.212 530 A C 1.662 179.218 177.584 -0.046 0.000 1.213 530 A CA 0.687 52.683 52.037 -0.070 0.000 0.840 530 A CB -1.178 17.811 19.000 -0.020 0.000 0.866 530 A HN 0.241 nan 8.150 nan 0.000 0.489 531 G N -0.756 108.000 108.800 -0.073 0.000 2.179 531 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 531 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 531 G C 0.165 175.065 174.900 -0.000 0.000 0.977 531 G CA 0.243 45.322 45.100 -0.035 0.000 0.641 531 G HN 0.469 nan 8.290 nan 0.000 0.533 532 I N 1.315 121.897 120.570 0.020 0.000 2.556 532 I HA 0.310 4.479 4.170 -0.001 0.000 0.284 532 I C 0.889 177.069 176.117 0.105 0.000 1.114 532 I CA 0.041 61.372 61.300 0.051 0.000 1.418 532 I CB 0.624 38.652 38.000 0.047 0.000 1.394 532 I HN 0.055 nan 8.210 nan 0.000 0.552 533 I N 5.471 126.083 120.570 0.070 0.000 2.412 533 I HA 0.294 4.464 4.170 -0.001 0.000 0.296 533 I C -0.096 176.107 176.117 0.142 0.000 0.987 533 I CA -0.189 61.169 61.300 0.097 0.000 1.180 533 I CB 1.614 39.632 38.000 0.030 0.000 1.340 533 I HN 0.447 nan 8.210 nan 0.000 0.455 534 S N 4.842 120.666 115.700 0.207 0.000 2.552 534 S HA 0.374 4.843 4.470 -0.001 0.000 0.314 534 S C -0.473 174.243 174.600 0.193 0.000 1.099 534 S CA -0.811 57.553 58.200 0.273 0.000 1.070 534 S CB 0.808 64.198 63.200 0.317 0.000 0.998 534 S HN 0.465 nan 8.310 nan 0.000 0.474 535 N N 4.181 123.066 118.700 0.308 0.000 2.521 535 N HA 0.219 4.958 4.740 -0.001 0.000 0.236 535 N C 0.754 176.273 175.510 0.016 0.000 1.067 535 N CA -0.113 52.974 53.050 0.062 0.000 0.939 535 N CB 0.837 39.297 38.487 -0.044 0.000 1.201 535 N HN 0.515 nan 8.380 nan 0.000 0.511 536 L N 0.196 121.296 121.223 -0.205 0.000 2.034 536 L HA 0.135 4.474 4.340 -0.001 0.000 0.203 536 L C 1.478 177.861 176.870 -0.811 0.000 1.074 536 L CA 0.690 55.217 54.840 -0.523 0.000 0.748 536 L CB -0.291 41.308 42.059 -0.767 0.000 0.905 536 L HN 0.372 nan 8.230 nan 0.000 0.439 537 G N 0.169 108.468 108.800 -0.835 0.000 2.368 537 G HA2 0.525 4.484 3.960 -0.001 0.000 0.320 537 G HA3 0.525 4.484 3.960 -0.001 0.000 0.320 537 G C -0.863 173.993 174.900 -0.074 0.000 1.158 537 G CA -0.188 44.630 45.100 -0.471 0.000 0.912 537 G HN -0.001 nan 8.290 nan 0.000 0.456 538 V N 0.424 120.444 119.914 0.177 0.000 3.113 538 V HA 0.739 4.859 4.120 -0.001 0.000 0.316 538 V C 0.163 176.313 176.094 0.092 0.000 1.125 538 V CA -1.153 61.198 62.300 0.085 0.000 1.026 538 V CB 1.594 33.453 31.823 0.060 0.000 1.080 538 V HN 0.508 nan 8.190 nan 0.000 0.444 539 V N 2.597 122.529 119.914 0.029 0.000 2.529 539 V HA 0.321 4.441 4.120 -0.001 0.000 0.292 539 V C 0.545 176.623 176.094 -0.027 0.000 1.028 539 V CA 0.229 62.538 62.300 0.016 0.000 1.074 539 V CB 0.143 31.968 31.823 0.003 0.000 0.958 539 V HN 0.901 nan 8.190 nan 0.000 0.481 540 R N 5.300 125.769 120.500 -0.052 0.000 2.415 540 R HA 0.272 4.612 4.340 -0.001 0.000 0.292 540 R C -2.111 174.150 176.300 -0.067 0.000 1.295 540 R CA -1.590 54.447 56.100 -0.105 0.000 1.137 540 R CB 1.407 31.564 30.300 -0.238 0.000 1.135 540 R HN 0.455 nan 8.270 nan 0.000 0.560 541 P HA -0.255 nan 4.420 nan 0.000 0.219 541 P C 0.682 177.965 177.300 -0.027 0.000 1.158 541 P CA 1.586 64.673 63.100 -0.021 0.000 0.895 541 P CB 0.237 31.927 31.700 -0.017 0.000 0.792 542 R N -1.603 118.874 120.500 -0.040 0.000 2.276 542 R HA 0.010 4.350 4.340 -0.001 0.000 0.203 542 R C 0.542 176.807 176.300 -0.059 0.000 1.017 542 R CA 0.290 56.366 56.100 -0.040 0.000 1.010 542 R CB -0.558 29.723 30.300 -0.030 0.000 0.900 542 R HN 0.210 nan 8.270 nan 0.000 0.469 543 D N 1.157 121.509 120.400 -0.081 0.000 2.352 543 D HA 0.023 4.663 4.640 -0.001 0.000 0.245 543 D C 0.534 176.774 176.300 -0.101 0.000 1.224 543 D CA -0.188 53.748 54.000 -0.106 0.000 0.879 543 D CB 1.345 42.061 40.800 -0.140 0.000 1.057 543 D HN -0.017 nan 8.370 nan 0.000 0.491 544 V N 1.766 121.616 119.914 -0.106 0.000 3.006 544 V HA 0.304 4.423 4.120 -0.001 0.000 0.357 544 V C 0.683 176.699 176.094 -0.131 0.000 1.377 544 V CA -0.741 61.489 62.300 -0.116 0.000 1.198 544 V CB -0.147 31.621 31.823 -0.091 0.000 1.216 544 V HN 0.374 nan 8.190 nan 0.000 0.520 545 S N 1.622 117.234 115.700 -0.146 0.000 2.579 545 S HA 0.282 4.752 4.470 -0.001 0.000 0.275 545 S C 1.258 175.768 174.600 -0.149 0.000 1.345 545 S CA 0.533 58.641 58.200 -0.154 0.000 1.031 545 S CB 1.115 64.200 63.200 -0.192 0.000 0.892 545 S HN 1.126 nan 8.310 nan 0.000 0.529 546 S N 2.096 117.723 115.700 -0.123 0.000 2.593 546 S HA 0.291 4.761 4.470 -0.001 0.000 0.236 546 S C 0.681 175.229 174.600 -0.086 0.000 0.991 546 S CA -0.478 57.664 58.200 -0.097 0.000 0.963 546 S CB -0.036 63.121 63.200 -0.072 0.000 0.865 546 S HN 0.794 nan 8.310 nan 0.000 0.488 547 E N 1.554 121.682 120.200 -0.120 0.000 2.299 547 E HA 0.300 4.650 4.350 -0.001 0.000 0.193 547 E C 1.409 177.935 176.600 -0.123 0.000 0.998 547 E CA 0.199 56.535 56.400 -0.107 0.000 0.851 547 E CB -0.210 29.415 29.700 -0.124 0.000 0.795 547 E HN 0.673 nan 8.360 nan 0.000 0.492 548 G N 1.454 110.127 108.800 -0.213 0.000 2.641 548 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.254 548 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.254 548 G C -0.559 174.095 174.900 -0.411 0.000 1.315 548 G CA -0.254 44.687 45.100 -0.266 0.000 0.907 548 G HN 0.200 nan 8.290 nan 0.000 0.572 549 F N 1.080 121.056 119.950 0.043 0.000 2.308 549 F HA 0.499 5.025 4.527 -0.001 0.000 0.370 549 F C 0.757 176.621 175.800 0.106 0.000 1.100 549 F CA -0.651 57.374 58.000 0.042 0.000 1.108 549 F CB 1.830 40.870 39.000 0.067 0.000 1.293 549 F HN 0.004 nan 8.300 nan 0.000 0.478 550 K N 3.532 124.060 120.400 0.214 0.000 2.229 550 K HA 0.153 4.473 4.320 -0.001 0.000 0.247 550 K C -0.428 176.278 176.600 0.177 0.000 1.117 550 K CA -0.133 56.262 56.287 0.179 0.000 1.036 550 K CB 0.187 32.749 32.500 0.104 0.000 1.654 550 K HN 0.584 nan 8.250 nan 0.000 0.405 551 D N 0.602 121.112 120.400 0.184 0.000 2.716 551 D HA -0.218 4.421 4.640 -0.001 0.000 0.239 551 D C -0.434 175.923 176.300 0.095 0.000 1.125 551 D CA 0.696 54.761 54.000 0.108 0.000 0.681 551 D CB -0.822 40.012 40.800 0.056 0.000 1.070 551 D HN 0.583 nan 8.370 nan 0.000 0.432 552 W N 0.691 121.944 121.300 -0.079 0.000 2.376 552 W HA 0.392 5.051 4.660 -0.001 0.000 0.322 552 W C -0.495 175.818 176.519 -0.342 0.000 1.160 552 W CA -0.107 57.113 57.345 -0.208 0.000 1.218 552 W CB 1.156 30.486 29.460 -0.217 0.000 1.205 552 W HN -0.119 nan 8.180 nan 0.000 0.559 553 T N 7.023 120.878 114.554 -1.165 0.000 2.756 553 T HA 0.362 4.712 4.350 -0.001 0.000 0.290 553 T C -0.570 173.552 174.700 -0.963 0.000 0.985 553 T CA -0.190 61.407 62.100 -0.837 0.000 0.955 553 T CB 0.400 68.923 68.868 -0.574 0.000 0.930 553 T HN 0.182 nan 8.240 nan 0.000 0.451 554 F N 2.723 122.485 119.950 -0.312 0.000 2.378 554 F HA 0.657 5.184 4.527 -0.000 0.000 0.325 554 F C 0.565 176.301 175.800 -0.107 0.000 1.097 554 F CA -1.076 56.838 58.000 -0.145 0.000 1.079 554 F CB 1.252 40.227 39.000 -0.042 0.000 1.240 554 F HN 0.147 nan 8.300 nan 0.000 0.519 555 M N 1.978 121.678 119.600 0.166 0.000 2.550 555 M HA 0.472 4.952 4.480 -0.001 0.000 0.292 555 M C -1.563 174.822 176.300 0.140 0.000 1.221 555 M CA -0.268 55.096 55.300 0.106 0.000 0.873 555 M CB 2.165 34.767 32.600 0.003 0.000 1.727 555 M HN 0.559 nan 8.290 nan 0.000 0.459 556 S N 1.558 117.365 115.700 0.178 0.000 2.540 556 S HA 0.678 5.147 4.470 -0.001 0.000 0.275 556 S C -0.123 174.601 174.600 0.206 0.000 1.123 556 S CA -0.396 57.897 58.200 0.154 0.000 0.907 556 S CB 1.517 64.845 63.200 0.213 0.000 1.081 556 S HN 0.762 nan 8.310 nan 0.000 0.476 557 V N 2.156 122.119 119.914 0.082 0.000 3.477 557 V HA 0.539 4.658 4.120 -0.001 0.000 0.297 557 V C 1.701 177.761 176.094 -0.057 0.000 1.433 557 V CA 0.769 63.189 62.300 0.199 0.000 1.052 557 V CB -0.188 31.809 31.823 0.291 0.000 0.895 557 V HN 0.850 nan 8.190 nan 0.000 0.438 558 A N 0.085 122.620 122.820 -0.474 0.000 2.125 558 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 558 A C 1.852 179.208 177.584 -0.380 0.000 1.156 558 A CA 1.679 53.243 52.037 -0.790 0.000 0.671 558 A CB -0.865 17.692 19.000 -0.737 0.000 0.794 558 A HN 0.767 nan 8.150 nan 0.000 0.459 559 H N -2.878 116.267 119.070 0.125 0.000 2.551 559 H HA -0.006 4.549 4.556 -0.001 0.000 0.271 559 H C 0.012 175.497 175.328 0.262 0.000 0.984 559 H CA -0.449 55.731 56.048 0.219 0.000 1.164 559 H CB -0.161 29.798 29.762 0.328 0.000 1.437 559 H HN 0.633 nan 8.280 nan 0.000 0.550 560 W N 2.317 123.684 121.300 0.112 0.000 2.435 560 W HA 0.075 4.735 4.660 -0.001 0.000 0.337 560 W C 0.976 177.516 176.519 0.035 0.000 1.300 560 W CA 2.567 59.920 57.345 0.013 0.000 1.298 560 W CB 0.051 29.434 29.460 -0.128 0.000 1.217 560 W HN 0.570 nan 8.180 nan 0.000 0.565 561 G N 3.337 112.280 108.800 0.238 0.000 2.238 561 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 561 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 561 G C 0.152 175.162 174.900 0.183 0.000 0.996 561 G CA -0.088 45.149 45.100 0.227 0.000 0.632 561 G HN 0.529 nan 8.290 nan 0.000 0.503 562 E N 0.645 120.973 120.200 0.215 0.000 2.373 562 E HA 0.364 4.713 4.350 -0.001 0.000 0.263 562 E C 1.140 177.878 176.600 0.229 0.000 1.073 562 E CA 0.053 56.582 56.400 0.214 0.000 0.894 562 E CB 0.412 30.269 29.700 0.261 0.000 1.008 562 E HN 0.441 nan 8.360 nan 0.000 0.420 563 N N 1.074 119.894 118.700 0.201 0.000 2.422 563 N HA 0.029 4.768 4.740 -0.001 0.000 0.181 563 N C 1.126 176.811 175.510 0.291 0.000 1.080 563 N CA 0.598 53.780 53.050 0.220 0.000 0.893 563 N CB 0.540 39.107 38.487 0.134 0.000 0.973 563 N HN 0.708 nan 8.380 nan 0.000 0.456 564 G N -0.890 108.102 108.800 0.320 0.000 2.199 564 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 564 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 564 G C -0.205 174.922 174.900 0.379 0.000 0.982 564 G CA 0.274 45.645 45.100 0.451 0.000 0.632 564 G HN 0.319 nan 8.290 nan 0.000 0.529 565 V N 1.179 121.207 119.914 0.190 0.000 2.572 565 V HA 0.603 4.723 4.120 -0.001 0.000 0.291 565 V C 1.191 177.349 176.094 0.106 0.000 1.039 565 V CA 1.357 63.732 62.300 0.125 0.000 1.055 565 V CB 0.456 32.317 31.823 0.064 0.000 0.969 565 V HN 1.998 nan 8.190 nan 0.000 0.482 566 G N 4.721 113.594 108.800 0.123 0.000 2.280 566 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.277 566 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.277 566 G C -1.490 173.476 174.900 0.110 0.000 1.288 566 G CA -0.753 44.387 45.100 0.066 0.000 1.075 566 G HN 0.587 nan 8.290 nan 0.000 0.480 567 D N 0.275 120.686 120.400 0.018 0.000 2.249 567 D HA 0.563 5.203 4.640 -0.001 0.000 0.246 567 D C -0.752 175.534 176.300 -0.023 0.000 1.114 567 D CA 0.351 54.392 54.000 0.069 0.000 0.854 567 D CB 0.738 41.566 40.800 0.046 0.000 1.132 567 D HN 0.415 nan 8.370 nan 0.000 0.461 568 W N 1.741 123.100 121.300 0.098 0.000 2.573 568 W HA 0.407 5.066 4.660 -0.000 0.000 0.326 568 W C 0.412 177.015 176.519 0.141 0.000 1.049 568 W CA -0.920 56.493 57.345 0.113 0.000 1.220 568 W CB 1.414 30.965 29.460 0.151 0.000 1.373 568 W HN 0.074 nan 8.180 nan 0.000 0.507 569 K N 4.300 124.841 120.400 0.234 0.000 2.443 569 K HA 0.643 4.962 4.320 -0.001 0.000 0.252 569 K C -1.559 175.010 176.600 -0.052 0.000 0.933 569 K CA -0.649 55.690 56.287 0.087 0.000 0.792 569 K CB 1.730 34.249 32.500 0.033 0.000 1.185 569 K HN 0.664 nan 8.250 nan 0.000 0.425 570 I N 3.181 123.570 120.570 -0.302 0.000 2.493 570 I HA 0.422 4.592 4.170 -0.001 0.000 0.298 570 I C -1.402 174.532 176.117 -0.306 0.000 0.998 570 I CA -0.760 60.275 61.300 -0.441 0.000 1.137 570 I CB 1.277 38.658 38.000 -1.032 0.000 1.310 570 I HN 0.642 nan 8.210 nan 0.000 0.445 571 K N 6.237 126.478 120.400 -0.264 0.000 2.426 571 K HA 0.594 4.914 4.320 -0.001 0.000 0.254 571 K C -1.575 174.855 176.600 -0.284 0.000 0.936 571 K CA -0.613 55.551 56.287 -0.205 0.000 0.801 571 K CB 2.557 34.978 32.500 -0.130 0.000 1.139 571 K HN 0.309 nan 8.250 nan 0.000 0.424 572 V N 3.633 123.360 119.914 -0.311 0.000 2.555 572 V HA 0.552 4.672 4.120 -0.001 0.000 0.302 572 V C -0.604 175.379 176.094 -0.185 0.000 1.038 572 V CA -0.678 61.399 62.300 -0.372 0.000 0.887 572 V CB 1.590 32.976 31.823 -0.728 0.000 0.991 572 V HN 0.849 nan 8.190 nan 0.000 0.434 573 K N 1.303 121.624 120.400 -0.132 0.000 2.615 573 K HA 0.702 5.021 4.320 -0.001 0.000 0.291 573 K C -1.225 175.364 176.600 -0.018 0.000 1.017 573 K CA -0.907 55.345 56.287 -0.059 0.000 0.882 573 K CB 1.985 34.453 32.500 -0.053 0.000 1.522 573 K HN 0.527 nan 8.250 nan 0.000 0.412 574 T N -0.743 113.816 114.554 0.007 0.000 2.859 574 T HA 0.296 4.646 4.350 -0.001 0.000 0.281 574 T C 0.728 175.438 174.700 0.016 0.000 1.005 574 T CA -0.568 61.555 62.100 0.039 0.000 1.025 574 T CB 1.362 70.268 68.868 0.064 0.000 0.977 574 T HN 0.696 nan 8.240 nan 0.000 0.458 575 T N -1.959 112.610 114.554 0.026 0.000 3.105 575 T HA 0.340 4.689 4.350 -0.001 0.000 0.253 575 T C 0.021 174.697 174.700 -0.039 0.000 1.047 575 T CA -0.279 61.819 62.100 -0.004 0.000 0.944 575 T CB -0.121 68.750 68.868 0.006 0.000 1.016 575 T HN 0.545 nan 8.240 nan 0.000 0.544 576 E N 1.581 121.736 120.200 -0.076 0.000 2.281 576 E HA 0.356 4.705 4.350 -0.001 0.000 0.266 576 E C -1.136 175.306 176.600 -0.264 0.000 0.893 576 E CA -0.561 55.695 56.400 -0.241 0.000 0.798 576 E CB 0.921 30.316 29.700 -0.509 0.000 1.245 576 E HN 0.095 nan 8.360 nan 0.000 0.410 577 N N 1.946 120.540 118.700 -0.177 0.000 2.356 577 N HA 0.164 4.904 4.740 -0.001 0.000 0.252 577 N C 1.019 176.452 175.510 -0.129 0.000 1.241 577 N CA 1.759 54.743 53.050 -0.110 0.000 0.861 577 N CB 1.105 39.548 38.487 -0.073 0.000 1.075 577 N HN 0.844 nan 8.380 nan 0.000 0.461 578 G N 1.355 110.135 108.800 -0.033 0.000 2.258 578 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.233 578 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.233 578 G C -0.145 174.849 174.900 0.157 0.000 1.006 578 G CA -0.250 44.869 45.100 0.032 0.000 0.620 578 G HN 0.789 nan 8.290 nan 0.000 0.511 579 H N 1.317 120.391 119.070 0.007 0.000 2.969 579 H HA 0.392 4.947 4.556 -0.001 0.000 0.269 579 H C 0.841 176.178 175.328 0.015 0.000 1.223 579 H CA -0.588 55.466 56.048 0.009 0.000 1.400 579 H CB 0.493 30.261 29.762 0.009 0.000 1.500 579 H HN 0.329 nan 8.280 nan 0.000 0.486 580 R N 4.112 124.686 120.500 0.124 0.000 2.438 580 R HA 0.275 4.614 4.340 -0.001 0.000 0.287 580 R C -0.436 175.904 176.300 0.067 0.000 1.077 580 R CA -0.372 55.775 56.100 0.079 0.000 1.034 580 R CB 0.384 30.720 30.300 0.059 0.000 0.993 580 R HN 0.639 nan 8.270 nan 0.000 0.459 581 I N 0.088 120.695 120.570 0.061 0.000 2.689 581 I HA 0.485 4.655 4.170 -0.001 0.000 0.299 581 I C -1.282 174.857 176.117 0.036 0.000 1.059 581 I CA -0.997 60.338 61.300 0.057 0.000 1.055 581 I CB 2.639 40.676 38.000 0.062 0.000 1.243 581 I HN 0.430 nan 8.210 nan 0.000 0.425 582 D N 5.725 126.125 120.400 -0.000 0.000 2.454 582 D HA 0.218 4.857 4.640 -0.001 0.000 0.247 582 D C -1.215 174.975 176.300 -0.184 0.000 1.129 582 D CA -0.137 53.790 54.000 -0.123 0.000 0.877 582 D CB 1.942 42.612 40.800 -0.216 0.000 1.082 582 D HN 0.379 nan 8.370 nan 0.000 0.537 583 F N 4.145 123.974 119.950 -0.202 0.000 2.464 583 F HA 0.107 4.634 4.527 -0.001 0.000 0.353 583 F C 1.121 176.861 175.800 -0.100 0.000 1.191 583 F CA -0.245 57.689 58.000 -0.109 0.000 1.147 583 F CB 0.086 39.067 39.000 -0.032 0.000 1.294 583 F HN 0.364 nan 8.300 nan 0.000 0.583 584 H N 2.530 121.795 119.070 0.324 0.000 2.306 584 H HA 0.094 4.650 4.556 -0.000 0.000 0.307 584 H C 0.957 176.301 175.328 0.026 0.000 1.061 584 H CA 1.340 57.477 56.048 0.148 0.000 1.359 584 H CB 0.089 29.972 29.762 0.201 0.000 1.407 584 H HN 0.487 nan 8.280 nan 0.000 0.517 585 S N -1.673 114.157 115.700 0.216 0.000 2.656 585 S HA 0.426 4.895 4.470 -0.001 0.000 0.273 585 S C -2.011 172.757 174.600 0.279 0.000 1.168 585 S CA -0.864 57.346 58.200 0.016 0.000 0.817 585 S CB 2.698 65.810 63.200 -0.146 0.000 1.146 585 S HN 0.417 nan 8.310 nan 0.000 0.475 586 W N 1.226 122.459 121.300 -0.112 0.000 3.573 586 W HA 0.705 5.365 4.660 -0.001 0.000 0.306 586 W C -1.844 174.606 176.519 -0.116 0.000 1.227 586 W CA -0.579 56.784 57.345 0.030 0.000 1.212 586 W CB 1.110 30.713 29.460 0.237 0.000 1.331 586 W HN 0.997 nan 8.180 nan 0.000 0.524 587 R N 6.301 126.677 120.500 -0.207 0.000 2.483 587 R HA 0.567 4.906 4.340 -0.001 0.000 0.303 587 R C -1.834 174.267 176.300 -0.331 0.000 0.987 587 R CA -0.897 54.930 56.100 -0.454 0.000 0.881 587 R CB 1.376 31.477 30.300 -0.332 0.000 1.177 587 R HN 0.675 nan 8.270 nan 0.000 0.451 588 L N 3.907 124.840 121.223 -0.484 0.000 2.312 588 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 588 L C -1.058 175.622 176.870 -0.317 0.000 1.070 588 L CA 0.311 54.987 54.840 -0.272 0.000 0.805 588 L CB 1.000 42.880 42.059 -0.298 0.000 1.174 588 L HN 0.561 nan 8.230 nan 0.000 0.434 589 K N 5.234 125.500 120.400 -0.223 0.000 2.443 589 K HA 0.559 4.878 4.320 -0.001 0.000 0.252 589 K C -1.647 174.856 176.600 -0.162 0.000 0.933 589 K CA -0.782 55.386 56.287 -0.197 0.000 0.792 589 K CB 1.950 34.336 32.500 -0.190 0.000 1.185 589 K HN 0.327 nan 8.250 nan 0.000 0.425 590 L N 3.622 124.715 121.223 -0.216 0.000 2.307 590 L HA 0.519 4.859 4.340 -0.001 0.000 0.284 590 L C -0.943 175.915 176.870 -0.020 0.000 1.023 590 L CA -0.154 54.610 54.840 -0.126 0.000 0.810 590 L CB 0.491 42.334 42.059 -0.359 0.000 1.231 590 L HN 0.475 nan 8.230 nan 0.000 0.423 591 F N 1.245 121.408 119.950 0.355 0.000 2.508 591 F HA 0.852 5.379 4.527 -0.001 0.000 0.325 591 F C 0.794 176.771 175.800 0.295 0.000 1.090 591 F CA -0.224 58.027 58.000 0.419 0.000 0.945 591 F CB 2.293 41.487 39.000 0.324 0.000 1.156 591 F HN 0.538 nan 8.300 nan 0.000 0.463 592 G N 1.247 110.230 108.800 0.306 0.000 2.348 592 G HA2 0.260 4.220 3.960 -0.001 0.000 0.296 592 G HA3 0.260 4.220 3.960 -0.001 0.000 0.296 592 G C -1.948 172.801 174.900 -0.252 0.000 1.258 592 G CA -0.881 44.129 45.100 -0.150 0.000 0.868 592 G HN 0.573 nan 8.290 nan 0.000 0.488 593 E N 0.305 120.284 120.200 -0.369 0.000 2.283 593 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 593 E C 0.660 177.028 176.600 -0.386 0.000 1.027 593 E CA -0.277 55.963 56.400 -0.267 0.000 0.843 593 E CB 0.921 30.531 29.700 -0.149 0.000 1.062 593 E HN 0.633 nan 8.360 nan 0.000 0.401 594 S N 4.554 120.097 115.700 -0.262 0.000 2.603 594 S HA 0.141 4.611 4.470 -0.001 0.000 0.268 594 S C 1.488 175.973 174.600 -0.191 0.000 1.317 594 S CA -0.877 57.179 58.200 -0.239 0.000 1.012 594 S CB 0.781 63.873 63.200 -0.179 0.000 0.926 594 S HN 0.567 nan 8.310 nan 0.000 0.539 595 I N 0.785 121.259 120.570 -0.160 0.000 2.163 595 I HA -0.022 4.147 4.170 -0.001 0.000 0.240 595 I C 1.017 177.072 176.117 -0.104 0.000 1.081 595 I CA 1.542 62.770 61.300 -0.120 0.000 1.353 595 I CB -0.971 36.974 38.000 -0.092 0.000 1.054 595 I HN 0.797 nan 8.210 nan 0.000 0.407 596 D N 0.989 121.331 120.400 -0.098 0.000 2.542 596 D HA 0.073 4.712 4.640 -0.001 0.000 0.252 596 D C -0.058 176.191 176.300 -0.085 0.000 1.222 596 D CA -0.273 53.678 54.000 -0.083 0.000 0.895 596 D CB 1.606 42.365 40.800 -0.068 0.000 1.207 596 D HN 0.035 nan 8.370 nan 0.000 0.558 597 S N 2.145 117.796 115.700 -0.080 0.000 3.544 597 S HA 0.179 4.649 4.470 -0.001 0.000 0.227 597 S C 0.427 174.996 174.600 -0.053 0.000 1.387 597 S CA -0.461 57.697 58.200 -0.071 0.000 1.182 597 S CB -0.148 63.014 63.200 -0.063 0.000 1.243 597 S HN 0.269 nan 8.310 nan 0.000 0.467 598 S N 0.298 115.966 115.700 -0.054 0.000 2.787 598 S HA 0.287 4.757 4.470 -0.001 0.000 0.255 598 S C 0.074 174.649 174.600 -0.043 0.000 1.051 598 S CA -0.582 57.593 58.200 -0.041 0.000 1.124 598 S CB 0.497 63.675 63.200 -0.037 0.000 1.104 598 S HN 0.582 nan 8.310 nan 0.000 0.623 599 K N 0.000 120.365 120.400 -0.059 0.000 2.780 599 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 599 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 599 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 599 K HN 0.000 nan 8.250 nan 0.000 0.543