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 3ju6_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANLNQKKYPA KDDFPNFEGH KSLLSKYLTA DXYAKLRDVA TPSGYTLDRA DATA SEQUENCE IQNGVDNPDF HLGLLAGDEE TYTVFADLFD PVIEEYHNGF KKTDNHKTDL DATA SEQUENCE DASKILDDVL DPAYVISSRV RTGRNIRGXA LSPHVCRSER RAIEKXVSEA DATA SEQUENCE LNSLAADLKG KYYSLXKXDE KTQQQLIDDH FLFDRPVSRH FTSGGXARDF DATA SEQUENCE PDGRGIWHND KKNFLVWINE EDHTRIISXQ XGGNXKEVFE RFTRGLTEVE DATA SEQUENCE KHIKDKTGKE FXKNDHLGFV LTCPSNLGTG VRCSVHAKLP HXAKDKRFEE DATA SEQUENCE ICTKXRLQKR GTXXXXXXSV GGVYDISNLD RLGSSEVEQV NCVIKGVKVL DATA SEQUENCE IEXEKKLEKG ESIDDLVPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 N N 1.309 120.019 118.700 0.015 0.000 2.415 3 N HA 0.288 5.027 4.740 -0.001 0.000 0.250 3 N C 0.757 176.288 175.510 0.035 0.000 1.127 3 N CA -0.322 52.741 53.050 0.022 0.000 0.945 3 N CB 0.037 38.529 38.487 0.009 0.000 1.196 3 N HN 0.562 nan 8.380 nan 0.000 0.499 4 L N 2.531 123.778 121.223 0.040 0.000 2.456 4 L HA -0.065 4.274 4.340 -0.001 0.000 0.224 4 L C 1.223 178.132 176.870 0.064 0.000 1.148 4 L CA 0.696 55.563 54.840 0.045 0.000 0.825 4 L CB -0.224 41.858 42.059 0.038 0.000 0.937 4 L HN 0.492 nan 8.230 nan 0.000 0.450 5 N N -0.573 118.179 118.700 0.085 0.000 2.446 5 N HA -0.148 4.591 4.740 -0.001 0.000 0.179 5 N C 1.843 177.493 175.510 0.232 0.000 1.054 5 N CA 0.134 53.271 53.050 0.144 0.000 0.905 5 N CB 0.072 38.662 38.487 0.171 0.000 0.973 5 N HN 0.341 nan 8.380 nan 0.000 0.448 6 Q N 1.894 121.790 119.800 0.159 0.000 2.124 6 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 6 Q C 1.532 177.643 176.000 0.185 0.000 0.977 6 Q CA 1.331 57.237 55.803 0.172 0.000 0.850 6 Q CB 0.043 28.820 28.738 0.065 0.000 0.901 6 Q HN 0.409 nan 8.270 nan 0.000 0.429 7 K N 0.429 120.895 120.400 0.110 0.000 2.360 7 K HA -0.145 4.174 4.320 -0.001 0.000 0.201 7 K C 1.081 177.719 176.600 0.064 0.000 1.046 7 K CA 1.468 57.797 56.287 0.070 0.000 0.945 7 K CB -0.103 32.419 32.500 0.038 0.000 0.750 7 K HN 0.245 nan 8.250 nan 0.000 0.464 8 K N -0.269 120.172 120.400 0.069 0.000 2.397 8 K HA 0.121 4.441 4.320 -0.001 0.000 0.202 8 K C -0.611 175.904 176.600 -0.143 0.000 1.022 8 K CA -0.364 55.897 56.287 -0.043 0.000 1.141 8 K CB 0.000 32.438 32.500 -0.103 0.000 0.857 8 K HN 0.018 nan 8.250 nan 0.000 0.514 9 Y N 2.027 122.338 120.300 0.018 0.000 2.419 9 Y HA 0.292 4.841 4.550 -0.001 0.000 0.328 9 Y C -2.156 173.763 175.900 0.032 0.000 1.162 9 Y CA -2.771 55.344 58.100 0.025 0.000 1.174 9 Y CB 0.915 39.393 38.460 0.031 0.000 1.228 9 Y HN -0.070 nan 8.280 nan 0.000 0.473 10 P HA 0.029 nan 4.420 nan 0.000 0.268 10 P C -0.100 177.294 177.300 0.157 0.000 1.204 10 P CA 0.293 63.462 63.100 0.116 0.000 0.768 10 P CB 1.048 32.803 31.700 0.093 0.000 0.842 11 A N 4.983 127.884 122.820 0.136 0.000 1.986 11 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 11 A C 1.874 179.622 177.584 0.272 0.000 1.171 11 A CA 2.027 54.187 52.037 0.206 0.000 0.640 11 A CB -0.982 18.099 19.000 0.135 0.000 0.811 11 A HN 0.684 nan 8.150 nan 0.000 0.451 12 K N -0.349 120.147 120.400 0.160 0.000 2.209 12 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 12 K C 0.686 177.378 176.600 0.153 0.000 1.048 12 K CA 1.664 58.033 56.287 0.137 0.000 0.940 12 K CB -0.298 32.246 32.500 0.073 0.000 0.729 12 K HN 0.377 nan 8.250 nan 0.000 0.451 13 D N 1.042 121.526 120.400 0.139 0.000 2.323 13 D HA -0.077 4.563 4.640 -0.001 0.000 0.209 13 D C 1.079 177.411 176.300 0.053 0.000 0.973 13 D CA 0.701 54.756 54.000 0.091 0.000 0.874 13 D CB 0.033 40.900 40.800 0.112 0.000 0.930 13 D HN 0.315 nan 8.370 nan 0.000 0.521 14 D N -0.033 120.446 120.400 0.132 0.000 2.277 14 D HA -0.046 4.594 4.640 -0.001 0.000 0.209 14 D C 0.547 176.775 176.300 -0.120 0.000 0.970 14 D CA -0.227 53.842 54.000 0.114 0.000 0.874 14 D CB 0.170 41.173 40.800 0.339 0.000 0.982 14 D HN 0.059 nan 8.370 nan 0.000 0.504 15 F N 4.567 124.283 119.950 -0.391 0.000 2.549 15 F HA 0.029 4.556 4.527 -0.001 0.000 0.400 15 F C -1.787 173.632 175.800 -0.635 0.000 1.011 15 F CA -1.795 55.683 58.000 -0.869 0.000 1.148 15 F CB 0.079 38.858 39.000 -0.369 0.000 0.993 15 F HN -0.111 nan 8.300 nan 0.000 0.540 16 P HA -0.038 nan 4.420 nan 0.000 0.270 16 P C -0.806 175.667 177.300 -1.378 0.000 1.223 16 P CA -0.313 62.088 63.100 -1.165 0.000 0.785 16 P CB 0.565 31.527 31.700 -1.231 0.000 0.923 17 N N 1.419 119.563 118.700 -0.926 0.000 2.439 17 N HA 0.103 4.843 4.740 -0.001 0.000 0.243 17 N C -0.523 174.533 175.510 -0.756 0.000 1.088 17 N CA -0.217 52.438 53.050 -0.659 0.000 0.940 17 N CB -0.719 37.561 38.487 -0.346 0.000 1.180 17 N HN 0.179 nan 8.380 nan 0.000 0.505 18 F N 1.315 120.929 119.950 -0.560 0.000 2.713 18 F HA 0.241 4.767 4.527 -0.001 0.000 0.294 18 F C 0.694 176.375 175.800 -0.198 0.000 1.152 18 F CA -0.517 57.085 58.000 -0.663 0.000 1.385 18 F CB -0.319 38.368 39.000 -0.522 0.000 0.981 18 F HN 0.309 nan 8.300 nan 0.000 0.514 19 E N -0.359 119.899 120.200 0.098 0.000 2.360 19 E HA 0.364 4.713 4.350 -0.001 0.000 0.269 19 E C 1.381 178.116 176.600 0.224 0.000 1.022 19 E CA 0.669 57.149 56.400 0.133 0.000 0.887 19 E CB 0.501 30.236 29.700 0.059 0.000 0.990 19 E HN 0.427 nan 8.360 nan 0.000 0.426 20 G N 2.786 111.664 108.800 0.130 0.000 2.284 20 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.261 20 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.261 20 G C 0.085 175.030 174.900 0.075 0.000 0.997 20 G CA 0.120 45.265 45.100 0.074 0.000 0.621 20 G HN 0.731 nan 8.290 nan 0.000 0.534 21 H N 0.597 119.679 119.070 0.020 0.000 2.815 21 H HA 0.312 4.868 4.556 -0.001 0.000 0.350 21 H C 0.732 176.036 175.328 -0.040 0.000 1.080 21 H CA 0.632 56.687 56.048 0.013 0.000 1.433 21 H CB 0.777 30.591 29.762 0.088 0.000 1.432 21 H HN 0.182 nan 8.280 nan 0.000 0.592 22 K N 1.698 122.126 120.400 0.046 0.000 2.564 22 K HA 0.081 4.401 4.320 -0.001 0.000 0.201 22 K C 0.292 176.865 176.600 -0.045 0.000 1.086 22 K CA -0.093 56.192 56.287 -0.004 0.000 1.062 22 K CB 0.776 33.287 32.500 0.018 0.000 0.849 22 K HN 0.543 nan 8.250 nan 0.000 0.529 23 S N -0.246 115.418 115.700 -0.060 0.000 2.608 23 S HA 0.198 4.668 4.470 -0.001 0.000 0.261 23 S C 1.412 175.878 174.600 -0.224 0.000 1.314 23 S CA -0.578 57.544 58.200 -0.129 0.000 0.992 23 S CB 0.759 63.930 63.200 -0.048 0.000 0.935 23 S HN 0.137 nan 8.310 nan 0.000 0.564 24 L N 0.383 121.452 121.223 -0.256 0.000 2.141 24 L HA -0.045 4.295 4.340 -0.001 0.000 0.209 24 L C 2.475 179.276 176.870 -0.115 0.000 1.094 24 L CA 0.817 55.562 54.840 -0.158 0.000 0.763 24 L CB -0.711 41.296 42.059 -0.087 0.000 0.908 24 L HN 0.714 nan 8.230 nan 0.000 0.437 25 L N 0.136 121.261 121.223 -0.165 0.000 1.994 25 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 25 L C 2.788 179.368 176.870 -0.484 0.000 1.071 25 L CA 2.333 57.053 54.840 -0.201 0.000 0.745 25 L CB -0.649 41.330 42.059 -0.132 0.000 0.892 25 L HN 0.331 nan 8.230 nan 0.000 0.431 26 S N -0.898 114.343 115.700 -0.765 0.000 2.399 26 S HA -0.278 4.191 4.470 -0.001 0.000 0.231 26 S C 2.054 176.257 174.600 -0.662 0.000 1.022 26 S CA 1.363 58.781 58.200 -1.303 0.000 0.983 26 S CB -0.674 61.993 63.200 -0.889 0.000 0.803 26 S HN 0.601 nan 8.310 nan 0.000 0.480 27 K N 0.100 120.216 120.400 -0.473 0.000 2.103 27 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 27 K C 1.239 177.506 176.600 -0.555 0.000 1.052 27 K CA 1.247 57.229 56.287 -0.508 0.000 0.945 27 K CB -0.206 31.911 32.500 -0.638 0.000 0.722 27 K HN 0.493 nan 8.250 nan 0.000 0.443 28 Y N -0.235 119.993 120.300 -0.120 0.000 2.498 28 Y HA 0.235 4.785 4.550 -0.001 0.000 0.259 28 Y C 0.370 176.275 175.900 0.008 0.000 1.086 28 Y CA -0.495 57.582 58.100 -0.039 0.000 1.287 28 Y CB 0.573 39.020 38.460 -0.020 0.000 1.146 28 Y HN -0.048 nan 8.280 nan 0.000 0.523 29 L N 3.616 124.909 121.223 0.116 0.000 2.385 29 L HA 0.192 4.532 4.340 -0.001 0.000 0.285 29 L C 0.318 177.381 176.870 0.321 0.000 1.125 29 L CA 0.277 55.249 54.840 0.220 0.000 0.890 29 L CB -0.477 41.730 42.059 0.246 0.000 1.251 29 L HN 0.261 nan 8.230 nan 0.000 0.445 30 T N 0.900 115.600 114.554 0.244 0.000 2.847 30 T HA 0.443 4.792 4.350 -0.001 0.000 0.279 30 T C 1.373 176.037 174.700 -0.060 0.000 0.984 30 T CA -0.074 62.118 62.100 0.154 0.000 0.988 30 T CB 1.590 70.501 68.868 0.071 0.000 1.040 30 T HN 0.533 nan 8.240 nan 0.000 0.528 31 A N 0.784 123.299 122.820 -0.508 0.000 1.902 31 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 31 A C 1.110 178.511 177.584 -0.304 0.000 1.181 31 A CA 1.117 52.590 52.037 -0.940 0.000 0.623 31 A CB -0.955 17.535 19.000 -0.851 0.000 0.818 31 A HN 0.886 nan 8.150 nan 0.000 0.443 35 A N 1.232 124.077 122.820 0.041 0.000 2.024 35 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 35 A C 2.063 179.610 177.584 -0.063 0.000 1.164 35 A CA 2.127 54.148 52.037 -0.028 0.000 0.643 35 A CB -0.578 18.427 19.000 0.009 0.000 0.806 35 A HN 0.491 nan 8.150 nan 0.000 0.451 36 K N -0.742 119.641 120.400 -0.029 0.000 2.116 36 K HA 0.117 4.436 4.320 -0.001 0.000 0.203 36 K C 1.090 177.692 176.600 0.003 0.000 1.052 36 K CA 0.941 57.227 56.287 -0.002 0.000 0.952 36 K CB -0.099 32.420 32.500 0.033 0.000 0.729 36 K HN 0.462 nan 8.250 nan 0.000 0.446 37 L N 0.295 121.512 121.223 -0.010 0.000 2.728 37 L HA 0.244 4.584 4.340 -0.001 0.000 0.238 37 L C 2.019 178.847 176.870 -0.070 0.000 1.143 37 L CA -0.238 54.641 54.840 0.066 0.000 0.937 37 L CB 0.186 42.375 42.059 0.216 0.000 1.225 37 L HN 0.061 nan 8.230 nan 0.000 0.507 38 R N 0.703 121.026 120.500 -0.295 0.000 2.115 38 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 38 R C 0.547 176.747 176.300 -0.167 0.000 1.111 38 R CA 1.398 57.243 56.100 -0.425 0.000 0.976 38 R CB 0.223 30.080 30.300 -0.739 0.000 0.870 38 R HN 0.327 nan 8.270 nan 0.000 0.445 39 D N 0.023 120.377 120.400 -0.076 0.000 2.398 39 D HA 0.080 4.720 4.640 -0.001 0.000 0.210 39 D C -0.325 175.994 176.300 0.031 0.000 1.094 39 D CA 0.054 54.044 54.000 -0.016 0.000 0.839 39 D CB 0.913 41.706 40.800 -0.012 0.000 0.963 39 D HN -0.043 nan 8.370 nan 0.000 0.506 40 V N 1.557 121.518 119.914 0.077 0.000 2.432 40 V HA 0.523 4.642 4.120 -0.001 0.000 0.271 40 V C 0.495 176.686 176.094 0.161 0.000 1.046 40 V CA -0.612 61.749 62.300 0.102 0.000 0.945 40 V CB 1.046 32.942 31.823 0.122 0.000 0.992 40 V HN 0.089 nan 8.190 nan 0.000 0.471 41 A N 4.000 126.863 122.820 0.071 0.000 2.330 41 A HA 0.854 5.173 4.320 -0.001 0.000 0.329 41 A C 0.368 177.936 177.584 -0.027 0.000 1.135 41 A CA -0.333 51.751 52.037 0.077 0.000 0.817 41 A CB 1.349 20.387 19.000 0.063 0.000 1.269 41 A HN 0.875 nan 8.150 nan 0.000 0.469 42 T N -0.900 113.638 114.554 -0.028 0.000 2.816 42 T HA 0.421 4.770 4.350 -0.001 0.000 0.282 42 T C -1.799 172.893 174.700 -0.013 0.000 0.993 42 T CA -1.189 60.858 62.100 -0.088 0.000 0.994 42 T CB 0.349 69.175 68.868 -0.070 0.000 1.025 42 T HN 0.286 nan 8.240 nan 0.000 0.529 43 P HA -0.136 nan 4.420 nan 0.000 0.217 43 P C 1.547 178.880 177.300 0.056 0.000 1.151 43 P CA 1.569 64.676 63.100 0.011 0.000 0.849 43 P CB -0.123 31.578 31.700 0.001 0.000 0.787 44 S N -2.960 112.798 115.700 0.097 0.000 2.556 44 S HA 0.354 4.823 4.470 -0.001 0.000 0.216 44 S C 1.497 176.286 174.600 0.316 0.000 0.970 44 S CA 0.411 58.728 58.200 0.195 0.000 0.912 44 S CB -0.594 62.762 63.200 0.260 0.000 0.790 44 S HN 0.292 nan 8.310 nan 0.000 0.504 45 G N 0.096 109.011 108.800 0.191 0.000 2.159 45 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.227 45 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.227 45 G C -0.206 174.747 174.900 0.088 0.000 0.986 45 G CA -0.015 45.193 45.100 0.180 0.000 0.651 45 G HN 0.598 nan 8.290 nan 0.000 0.523 46 Y N 2.979 123.118 120.300 -0.268 0.000 2.359 46 Y HA 0.497 5.047 4.550 -0.001 0.000 0.330 46 Y C 1.243 177.135 175.900 -0.013 0.000 1.143 46 Y CA 0.629 58.486 58.100 -0.405 0.000 1.318 46 Y CB 0.841 38.997 38.460 -0.507 0.000 1.234 46 Y HN 0.411 nan 8.280 nan 0.000 0.522 47 T N 2.578 116.917 114.554 -0.358 0.000 2.937 47 T HA 0.236 4.585 4.350 -0.001 0.000 0.283 47 T C 0.702 175.182 174.700 -0.368 0.000 1.012 47 T CA -0.729 61.276 62.100 -0.157 0.000 0.997 47 T CB 1.194 69.965 68.868 -0.162 0.000 1.136 47 T HN 0.674 nan 8.240 nan 0.000 0.551 48 L N 0.402 121.358 121.223 -0.445 0.000 2.093 48 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 48 L C 1.899 178.563 176.870 -0.345 0.000 1.085 48 L CA 1.915 56.307 54.840 -0.746 0.000 0.755 48 L CB -0.993 40.675 42.059 -0.653 0.000 0.904 48 L HN 0.706 nan 8.230 nan 0.000 0.435 49 D N -0.632 119.641 120.400 -0.211 0.000 2.117 49 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 49 D C 2.265 178.466 176.300 -0.165 0.000 0.987 49 D CA 0.861 54.796 54.000 -0.109 0.000 0.829 49 D CB -0.061 40.700 40.800 -0.064 0.000 0.961 49 D HN 0.237 nan 8.370 nan 0.000 0.460 50 R N 0.421 120.730 120.500 -0.319 0.000 2.075 50 R HA 0.037 4.377 4.340 -0.001 0.000 0.232 50 R C 2.125 178.291 176.300 -0.224 0.000 1.126 50 R CA 1.013 56.889 56.100 -0.372 0.000 0.963 50 R CB -0.606 29.209 30.300 -0.808 0.000 0.858 50 R HN 0.139 nan 8.270 nan 0.000 0.435 51 A N 1.576 124.238 122.820 -0.263 0.000 2.015 51 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 51 A C 2.058 179.690 177.584 0.081 0.000 1.163 51 A CA 1.337 53.449 52.037 0.126 0.000 0.646 51 A CB -0.410 18.700 19.000 0.183 0.000 0.806 51 A HN 0.468 nan 8.150 nan 0.000 0.448 52 I N -4.431 116.140 120.570 0.002 0.000 4.057 52 I HA 0.183 4.353 4.170 -0.001 0.000 0.334 52 I C 1.818 177.964 176.117 0.047 0.000 1.308 52 I CA 0.543 61.866 61.300 0.039 0.000 1.125 52 I CB 0.022 38.055 38.000 0.055 0.000 1.034 52 I HN 0.095 nan 8.210 nan 0.000 0.401 53 Q N 2.436 122.249 119.800 0.021 0.000 2.112 53 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 53 Q C 2.001 178.036 176.000 0.058 0.000 0.987 53 Q CA 2.455 58.270 55.803 0.019 0.000 0.858 53 Q CB -0.592 28.151 28.738 0.009 0.000 0.905 53 Q HN 0.707 nan 8.270 nan 0.000 0.420 54 N N -1.282 117.480 118.700 0.104 0.000 2.061 54 N HA -0.167 4.572 4.740 -0.001 0.000 0.193 54 N C 1.642 177.265 175.510 0.188 0.000 1.030 54 N CA 1.565 54.725 53.050 0.183 0.000 0.856 54 N CB -0.328 38.311 38.487 0.252 0.000 1.023 54 N HN 0.402 nan 8.380 nan 0.000 0.424 55 G N 0.331 109.239 108.800 0.180 0.000 2.430 55 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.216 55 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.216 55 G C 1.698 176.719 174.900 0.201 0.000 1.146 55 G CA 0.351 45.566 45.100 0.191 0.000 0.793 55 G HN 0.229 nan 8.290 nan 0.000 0.537 56 V N 1.243 121.244 119.914 0.144 0.000 2.515 56 V HA -0.096 4.024 4.120 -0.001 0.000 0.250 56 V C 2.294 178.420 176.094 0.054 0.000 1.058 56 V CA 2.031 64.382 62.300 0.085 0.000 1.064 56 V CB -0.205 31.577 31.823 -0.069 0.000 0.675 56 V HN 0.232 nan 8.190 nan 0.000 0.461 57 D N 0.016 120.418 120.400 0.002 0.000 2.249 57 D HA 0.002 4.641 4.640 -0.001 0.000 0.205 57 D C 0.571 176.782 176.300 -0.149 0.000 0.962 57 D CA 0.705 54.672 54.000 -0.054 0.000 0.860 57 D CB -0.163 40.616 40.800 -0.036 0.000 0.955 57 D HN 0.506 nan 8.370 nan 0.000 0.505 58 N N 0.843 119.409 118.700 -0.224 0.000 2.841 58 N HA 0.143 4.883 4.740 -0.001 0.000 0.257 58 N C -2.084 173.179 175.510 -0.411 0.000 1.396 58 N CA -1.012 51.723 53.050 -0.525 0.000 0.823 58 N CB 2.133 39.821 38.487 -1.331 0.000 1.162 58 N HN -0.093 nan 8.380 nan 0.000 0.503 59 P HA -0.233 nan 4.420 nan 0.000 0.218 59 P C 0.489 177.661 177.300 -0.213 0.000 1.146 59 P CA 1.400 64.239 63.100 -0.434 0.000 0.813 59 P CB 0.276 31.464 31.700 -0.854 0.000 0.778 60 D N -1.721 118.563 120.400 -0.193 0.000 2.348 60 D HA -0.106 4.534 4.640 -0.001 0.000 0.216 60 D C 0.502 176.919 176.300 0.195 0.000 0.970 60 D CA 0.097 54.082 54.000 -0.025 0.000 0.889 60 D CB -0.628 40.157 40.800 -0.025 0.000 0.912 60 D HN 0.049 nan 8.370 nan 0.000 0.524 61 F N 1.390 121.343 119.950 0.005 0.000 2.484 61 F HA 0.137 4.663 4.527 -0.001 0.000 0.360 61 F C 1.786 177.616 175.800 0.051 0.000 1.101 61 F CA -1.192 56.824 58.000 0.027 0.000 1.251 61 F CB 0.782 39.796 39.000 0.024 0.000 1.132 61 F HN -0.058 nan 8.300 nan 0.000 0.570 62 H N 2.067 121.227 119.070 0.149 0.000 2.389 62 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 62 H C 1.591 176.950 175.328 0.051 0.000 1.081 62 H CA 1.989 58.085 56.048 0.080 0.000 1.345 62 H CB 0.243 30.046 29.762 0.068 0.000 1.393 62 H HN 0.656 nan 8.280 nan 0.000 0.520 63 L N -1.685 119.529 121.223 -0.015 0.000 2.416 63 L HA 0.257 4.596 4.340 -0.001 0.000 0.188 63 L C 1.129 177.991 176.870 -0.014 0.000 1.145 63 L CA 0.713 55.488 54.840 -0.108 0.000 0.826 63 L CB 0.063 42.017 42.059 -0.175 0.000 1.064 63 L HN 0.504 nan 8.230 nan 0.000 0.490 64 G N 1.082 109.938 108.800 0.093 0.000 2.256 64 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.272 64 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.272 64 G C -0.708 174.244 174.900 0.086 0.000 1.076 64 G CA 0.480 45.688 45.100 0.180 0.000 0.882 64 G HN 0.161 nan 8.290 nan 0.000 0.497 65 L N -0.500 120.743 121.223 0.034 0.000 2.455 65 L HA 0.886 5.225 4.340 -0.001 0.000 0.264 65 L C -0.677 176.225 176.870 0.053 0.000 0.968 65 L CA -0.970 53.852 54.840 -0.029 0.000 0.827 65 L CB 1.958 43.859 42.059 -0.264 0.000 1.317 65 L HN 0.170 nan 8.230 nan 0.000 0.407 66 L N 3.646 124.951 121.223 0.136 0.000 2.455 66 L HA 0.817 5.156 4.340 -0.001 0.000 0.264 66 L C -0.383 176.597 176.870 0.184 0.000 0.968 66 L CA -0.834 54.093 54.840 0.144 0.000 0.827 66 L CB 2.138 44.244 42.059 0.078 0.000 1.317 66 L HN 0.737 nan 8.230 nan 0.000 0.407 67 A N 1.200 124.030 122.820 0.018 0.000 2.363 67 A HA 0.575 4.894 4.320 -0.001 0.000 0.270 67 A C 0.970 178.286 177.584 -0.447 0.000 1.121 67 A CA 0.265 52.171 52.037 -0.219 0.000 0.800 67 A CB 0.992 19.751 19.000 -0.403 0.000 1.052 67 A HN 0.947 nan 8.150 nan 0.000 0.493 68 G N 0.921 109.121 108.800 -1.000 0.000 2.662 68 G HA2 0.361 4.321 3.960 -0.001 0.000 0.212 68 G HA3 0.361 4.321 3.960 -0.001 0.000 0.212 68 G C 0.090 174.656 174.900 -0.557 0.000 1.141 68 G CA 0.947 45.142 45.100 -1.508 0.000 0.797 68 G HN 0.931 nan 8.290 nan 0.000 0.531 69 D N -2.551 117.636 120.400 -0.356 0.000 2.738 69 D HA 0.037 4.677 4.640 -0.001 0.000 0.308 69 D C 0.534 176.792 176.300 -0.069 0.000 1.311 69 D CA -0.690 53.236 54.000 -0.124 0.000 0.799 69 D CB 0.444 41.217 40.800 -0.045 0.000 1.332 69 D HN -0.065 nan 8.370 nan 0.000 0.441 70 E N -0.648 119.560 120.200 0.013 0.000 2.118 70 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 70 E C 0.599 177.231 176.600 0.053 0.000 0.992 70 E CA 1.474 57.917 56.400 0.071 0.000 0.804 70 E CB 0.124 29.859 29.700 0.059 0.000 0.741 70 E HN 0.425 nan 8.360 nan 0.000 0.458 71 E N -0.667 119.517 120.200 -0.027 0.000 2.502 71 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 71 E C 1.459 177.946 176.600 -0.189 0.000 1.062 71 E CA 0.425 56.779 56.400 -0.077 0.000 0.867 71 E CB 0.207 29.855 29.700 -0.087 0.000 0.888 71 E HN 0.102 nan 8.360 nan 0.000 0.510 72 T N -0.107 114.304 114.554 -0.238 0.000 2.881 72 T HA -0.142 4.208 4.350 -0.001 0.000 0.270 72 T C 0.874 175.175 174.700 -0.664 0.000 1.068 72 T CA 1.011 62.880 62.100 -0.385 0.000 1.131 72 T CB -0.243 68.396 68.868 -0.383 0.000 0.871 72 T HN 0.288 nan 8.240 nan 0.000 0.479 73 Y N 1.465 121.475 120.300 -0.484 0.000 2.395 73 Y HA -0.063 4.487 4.550 -0.001 0.000 0.293 73 Y C 2.955 178.711 175.900 -0.240 0.000 1.123 73 Y CA 1.166 58.969 58.100 -0.495 0.000 1.227 73 Y CB -0.507 37.818 38.460 -0.225 0.000 1.012 73 Y HN 0.342 nan 8.280 nan 0.000 0.552 74 T N -4.495 110.026 114.554 -0.055 0.000 2.983 74 T HA -0.021 4.328 4.350 -0.001 0.000 0.250 74 T C 1.942 176.574 174.700 -0.114 0.000 1.037 74 T CA 0.849 62.927 62.100 -0.038 0.000 1.142 74 T CB -0.912 67.939 68.868 -0.030 0.000 0.876 74 T HN 0.028 nan 8.240 nan 0.000 0.455 75 V N 0.872 120.625 119.914 -0.269 0.000 2.295 75 V HA 0.005 4.124 4.120 -0.001 0.000 0.246 75 V C 1.474 177.345 176.094 -0.372 0.000 1.049 75 V CA 1.350 63.394 62.300 -0.427 0.000 1.024 75 V CB -0.792 30.572 31.823 -0.766 0.000 0.648 75 V HN 0.463 nan 8.190 nan 0.000 0.447 76 F N 0.276 120.211 119.950 -0.026 0.000 2.898 76 F HA 0.535 5.062 4.527 -0.001 0.000 0.290 76 F C 1.568 177.486 175.800 0.197 0.000 1.195 76 F CA -0.398 57.660 58.000 0.096 0.000 1.387 76 F CB -1.077 38.028 39.000 0.176 0.000 0.976 76 F HN 0.010 nan 8.300 nan 0.000 0.510 77 A N -0.359 122.591 122.820 0.216 0.000 2.019 77 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 77 A C 2.069 179.803 177.584 0.250 0.000 1.164 77 A CA 1.651 53.830 52.037 0.236 0.000 0.644 77 A CB -0.358 18.720 19.000 0.130 0.000 0.805 77 A HN 0.257 nan 8.150 nan 0.000 0.449 78 D N -0.596 119.935 120.400 0.219 0.000 2.182 78 D HA -0.133 4.507 4.640 -0.001 0.000 0.201 78 D C 1.709 178.117 176.300 0.180 0.000 0.986 78 D CA 1.336 55.439 54.000 0.172 0.000 0.847 78 D CB -0.149 40.746 40.800 0.157 0.000 0.942 78 D HN 0.457 nan 8.370 nan 0.000 0.467 79 L N -1.193 120.187 121.223 0.262 0.000 2.221 79 L HA 0.154 4.494 4.340 -0.001 0.000 0.202 79 L C 1.890 178.844 176.870 0.141 0.000 1.074 79 L CA 0.999 55.958 54.840 0.198 0.000 0.795 79 L CB -0.467 41.718 42.059 0.211 0.000 0.960 79 L HN -0.159 nan 8.230 nan 0.000 0.458 80 F N 0.442 120.478 119.950 0.143 0.000 2.113 80 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 80 F C 2.245 178.135 175.800 0.150 0.000 1.103 80 F CA 1.456 59.559 58.000 0.170 0.000 1.248 80 F CB -0.390 38.761 39.000 0.253 0.000 0.999 80 F HN 0.136 nan 8.300 nan 0.000 0.475 81 D N 0.673 121.259 120.400 0.310 0.000 2.106 81 D HA -0.180 4.460 4.640 -0.001 0.000 0.191 81 D C -0.433 175.904 176.300 0.062 0.000 0.997 81 D CA 1.871 55.997 54.000 0.210 0.000 0.834 81 D CB -2.054 38.837 40.800 0.151 0.000 0.956 81 D HN 0.232 nan 8.370 nan 0.000 0.448 82 P HA -0.031 nan 4.420 nan 0.000 0.221 82 P C 1.816 178.799 177.300 -0.529 0.000 1.150 82 P CA 0.652 63.460 63.100 -0.487 0.000 0.800 82 P CB 0.227 31.387 31.700 -0.900 0.000 0.787 83 V N 0.225 119.983 119.914 -0.259 0.000 2.453 83 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 83 V C 2.653 178.819 176.094 0.120 0.000 1.048 83 V CA 1.294 63.580 62.300 -0.024 0.000 1.049 83 V CB -0.855 30.938 31.823 -0.050 0.000 0.672 83 V HN -0.026 nan 8.190 nan 0.000 0.457 84 I N -0.285 120.390 120.570 0.175 0.000 2.394 84 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 84 I C 2.515 178.848 176.117 0.360 0.000 1.136 84 I CA 1.415 62.917 61.300 0.336 0.000 1.425 84 I CB -0.201 38.002 38.000 0.338 0.000 1.079 84 I HN 0.365 nan 8.210 nan 0.000 0.425 85 E N 0.612 120.950 120.200 0.230 0.000 2.107 85 E HA -0.236 4.114 4.350 -0.001 0.000 0.191 85 E C 2.044 178.765 176.600 0.202 0.000 0.982 85 E CA 0.957 57.488 56.400 0.218 0.000 0.809 85 E CB 0.166 29.931 29.700 0.107 0.000 0.756 85 E HN 0.449 nan 8.360 nan 0.000 0.459 86 E N -0.659 119.652 120.200 0.186 0.000 2.076 86 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 86 E C 1.851 178.556 176.600 0.176 0.000 0.979 86 E CA 0.439 56.959 56.400 0.200 0.000 0.807 86 E CB -0.073 29.793 29.700 0.278 0.000 0.761 86 E HN 0.235 nan 8.360 nan 0.000 0.454 87 Y N 0.535 120.882 120.300 0.078 0.000 2.224 87 Y HA -0.185 4.364 4.550 -0.001 0.000 0.289 87 Y C 1.519 177.295 175.900 -0.207 0.000 1.146 87 Y CA 1.621 59.693 58.100 -0.048 0.000 1.182 87 Y CB 0.159 38.549 38.460 -0.116 0.000 0.983 87 Y HN 0.137 nan 8.280 nan 0.000 0.524 88 H N 0.922 120.074 119.070 0.137 0.000 2.605 88 H HA 0.213 4.768 4.556 -0.001 0.000 0.308 88 H C -0.348 175.034 175.328 0.090 0.000 1.080 88 H CA 0.185 56.272 56.048 0.066 0.000 1.119 88 H CB -1.135 28.690 29.762 0.106 0.000 1.479 88 H HN 0.487 nan 8.280 nan 0.000 0.537 89 N N 0.580 119.338 118.700 0.096 0.000 2.671 89 N HA -0.218 4.521 4.740 -0.001 0.000 0.261 89 N C 0.801 176.400 175.510 0.147 0.000 1.053 89 N CA 0.171 53.277 53.050 0.094 0.000 0.732 89 N CB -0.919 37.600 38.487 0.053 0.000 0.887 89 N HN 0.691 nan 8.380 nan 0.000 0.546 90 G N -0.225 108.671 108.800 0.159 0.000 2.143 90 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.248 90 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.248 90 G C -0.095 174.906 174.900 0.168 0.000 0.991 90 G CA 0.071 45.254 45.100 0.139 0.000 0.689 90 G HN 0.575 nan 8.290 nan 0.000 0.522 91 F N 2.769 122.790 119.950 0.118 0.000 2.405 91 F HA 0.540 5.066 4.527 -0.001 0.000 0.358 91 F C 0.959 176.838 175.800 0.132 0.000 1.151 91 F CA -0.522 57.550 58.000 0.119 0.000 1.161 91 F CB 0.251 39.322 39.000 0.119 0.000 1.245 91 F HN 0.121 nan 8.300 nan 0.000 0.545 92 K N 4.226 124.526 120.400 -0.167 0.000 2.098 92 K HA 0.204 4.524 4.320 -0.001 0.000 0.244 92 K C 0.880 177.495 176.600 0.025 0.000 1.014 92 K CA -0.787 55.477 56.287 -0.038 0.000 0.917 92 K CB 0.759 33.218 32.500 -0.067 0.000 1.072 92 K HN 0.416 nan 8.250 nan 0.000 0.477 93 K N -0.422 120.020 120.400 0.071 0.000 2.515 93 K HA -0.063 4.256 4.320 -0.001 0.000 0.196 93 K C 1.130 177.544 176.600 -0.309 0.000 1.038 93 K CA 1.278 57.536 56.287 -0.049 0.000 0.967 93 K CB -0.225 32.258 32.500 -0.028 0.000 0.780 93 K HN 0.381 nan 8.250 nan 0.000 0.483 94 T N 0.459 114.909 114.554 -0.174 0.000 3.031 94 T HA 0.043 4.393 4.350 -0.001 0.000 0.254 94 T C 0.047 174.643 174.700 -0.173 0.000 1.060 94 T CA 0.096 62.094 62.100 -0.169 0.000 1.135 94 T CB -0.053 68.746 68.868 -0.115 0.000 0.896 94 T HN 0.248 nan 8.240 nan 0.000 0.472 95 D N 2.249 122.481 120.400 -0.280 0.000 2.357 95 D HA 0.279 4.918 4.640 -0.001 0.000 0.242 95 D C -0.166 176.030 176.300 -0.174 0.000 1.153 95 D CA 0.270 54.014 54.000 -0.427 0.000 0.918 95 D CB 0.540 40.732 40.800 -1.013 0.000 1.181 95 D HN 0.275 nan 8.370 nan 0.000 0.435 96 N N -0.796 117.915 118.700 0.018 0.000 2.312 96 N HA 0.288 5.027 4.740 -0.001 0.000 0.296 96 N C -1.048 174.714 175.510 0.420 0.000 1.193 96 N CA -0.684 52.546 53.050 0.300 0.000 0.773 96 N CB 1.812 40.399 38.487 0.166 0.000 1.435 96 N HN 0.352 nan 8.380 nan 0.000 0.484 97 H N 0.661 119.906 119.070 0.292 0.000 2.458 97 H HA 0.376 4.932 4.556 -0.001 0.000 0.330 97 H C -1.034 174.338 175.328 0.073 0.000 1.111 97 H CA -0.329 55.811 56.048 0.154 0.000 1.245 97 H CB 0.841 30.583 29.762 -0.034 0.000 1.456 97 H HN 0.049 nan 8.280 nan 0.000 0.488 98 K N 3.847 123.895 120.400 -0.588 0.000 2.265 98 K HA 0.257 4.577 4.320 -0.001 0.000 0.267 98 K C -0.749 175.645 176.600 -0.344 0.000 0.994 98 K CA -0.558 55.540 56.287 -0.315 0.000 0.860 98 K CB 1.455 33.860 32.500 -0.158 0.000 1.099 98 K HN 0.766 nan 8.250 nan 0.000 0.448 99 T N 2.000 116.526 114.554 -0.047 0.000 2.913 99 T HA 0.219 4.568 4.350 -0.001 0.000 0.287 99 T C -0.603 174.169 174.700 0.120 0.000 1.008 99 T CA -0.202 61.980 62.100 0.137 0.000 1.067 99 T CB 0.702 69.700 68.868 0.217 0.000 0.996 99 T HN 0.448 nan 8.240 nan 0.000 0.513 100 D N 2.066 122.579 120.400 0.188 0.000 2.296 100 D HA 0.132 4.771 4.640 -0.001 0.000 0.224 100 D C -0.760 175.705 176.300 0.275 0.000 1.324 100 D CA -0.391 53.714 54.000 0.174 0.000 0.940 100 D CB 0.143 41.004 40.800 0.102 0.000 1.492 100 D HN 0.303 nan 8.370 nan 0.000 0.531 101 L N 2.277 123.686 121.223 0.309 0.000 3.034 101 L HA 0.316 4.656 4.340 -0.001 0.000 0.245 101 L C 0.378 177.496 176.870 0.413 0.000 1.295 101 L CA -0.306 54.798 54.840 0.440 0.000 1.068 101 L CB 0.365 42.577 42.059 0.255 0.000 1.426 101 L HN 0.231 nan 8.230 nan 0.000 0.531 102 D N 0.880 121.482 120.400 0.336 0.000 2.422 102 D HA 0.201 4.840 4.640 -0.001 0.000 0.227 102 D C 1.210 177.701 176.300 0.319 0.000 1.190 102 D CA 0.048 54.200 54.000 0.253 0.000 0.905 102 D CB 1.583 42.470 40.800 0.145 0.000 1.034 102 D HN 0.255 nan 8.370 nan 0.000 0.507 103 A N 2.835 125.916 122.820 0.435 0.000 2.076 103 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 103 A C 2.108 179.818 177.584 0.210 0.000 1.160 103 A CA 1.625 53.945 52.037 0.471 0.000 0.653 103 A CB -0.391 18.881 19.000 0.454 0.000 0.801 103 A HN 0.576 nan 8.150 nan 0.000 0.455 104 S N -0.427 115.358 115.700 0.143 0.000 2.474 104 S HA -0.087 4.383 4.470 -0.001 0.000 0.235 104 S C 1.569 176.199 174.600 0.050 0.000 0.997 104 S CA 1.339 59.589 58.200 0.085 0.000 0.949 104 S CB -0.228 63.013 63.200 0.068 0.000 0.766 104 S HN 0.615 nan 8.310 nan 0.000 0.517 105 K N 0.255 120.677 120.400 0.036 0.000 2.418 105 K HA 0.235 4.554 4.320 -0.001 0.000 0.195 105 K C -0.058 176.508 176.600 -0.057 0.000 1.035 105 K CA -0.015 56.267 56.287 -0.009 0.000 1.003 105 K CB 0.023 32.516 32.500 -0.013 0.000 0.793 105 K HN 0.362 nan 8.250 nan 0.000 0.494 106 I N 2.310 122.832 120.570 -0.079 0.000 2.588 106 I HA -0.021 4.149 4.170 -0.001 0.000 0.283 106 I C 0.612 176.699 176.117 -0.050 0.000 1.119 106 I CA -0.180 61.045 61.300 -0.124 0.000 1.419 106 I CB 0.194 38.101 38.000 -0.156 0.000 1.394 106 I HN 0.055 nan 8.210 nan 0.000 0.562 107 L N 6.132 127.324 121.223 -0.052 0.000 2.540 107 L HA -0.062 4.277 4.340 -0.001 0.000 0.276 107 L C 1.276 178.143 176.870 -0.005 0.000 1.212 107 L CA 0.015 54.841 54.840 -0.023 0.000 0.893 107 L CB 0.167 42.211 42.059 -0.025 0.000 1.138 107 L HN 0.643 nan 8.230 nan 0.000 0.491 108 D N 0.867 121.271 120.400 0.007 0.000 2.325 108 D HA -0.021 4.619 4.640 -0.001 0.000 0.234 108 D C -0.060 176.251 176.300 0.019 0.000 1.122 108 D CA -0.375 53.637 54.000 0.019 0.000 0.850 108 D CB -0.252 40.562 40.800 0.023 0.000 0.921 108 D HN 0.437 nan 8.370 nan 0.000 0.513 109 D N 0.134 120.542 120.400 0.013 0.000 2.458 109 D HA 0.096 4.736 4.640 -0.001 0.000 0.243 109 D C -0.204 176.111 176.300 0.024 0.000 1.146 109 D CA 0.018 54.027 54.000 0.015 0.000 0.877 109 D CB 1.650 42.455 40.800 0.008 0.000 1.176 109 D HN -0.092 nan 8.370 nan 0.000 0.461 110 V N 4.354 124.285 119.914 0.028 0.000 2.364 110 V HA 0.142 4.262 4.120 -0.001 0.000 0.272 110 V C 0.410 176.528 176.094 0.040 0.000 1.036 110 V CA -0.695 61.627 62.300 0.036 0.000 0.880 110 V CB 0.616 32.462 31.823 0.038 0.000 0.991 110 V HN 0.429 nan 8.190 nan 0.000 0.460 111 L N 3.684 124.935 121.223 0.046 0.000 2.456 111 L HA 0.196 4.535 4.340 -0.001 0.000 0.272 111 L C 0.931 177.848 176.870 0.078 0.000 1.189 111 L CA -0.156 54.716 54.840 0.054 0.000 0.846 111 L CB 0.270 42.364 42.059 0.059 0.000 1.111 111 L HN 0.592 nan 8.230 nan 0.000 0.475 112 D N 5.607 126.065 120.400 0.097 0.000 2.554 112 D HA -0.049 4.591 4.640 -0.001 0.000 0.251 112 D C -1.341 175.065 176.300 0.177 0.000 1.213 112 D CA -0.980 53.114 54.000 0.158 0.000 0.900 112 D CB 1.087 42.036 40.800 0.249 0.000 1.135 112 D HN 0.297 nan 8.370 nan 0.000 0.522 113 P HA -0.099 nan 4.420 nan 0.000 0.230 113 P C 0.854 178.182 177.300 0.047 0.000 1.158 113 P CA 0.506 63.653 63.100 0.078 0.000 0.769 113 P CB 0.238 31.968 31.700 0.051 0.000 0.807 114 A N -1.535 121.304 122.820 0.030 0.000 2.066 114 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 114 A C 1.625 179.018 177.584 -0.318 0.000 1.157 114 A CA 0.960 52.905 52.037 -0.153 0.000 0.670 114 A CB -1.045 17.820 19.000 -0.225 0.000 0.804 114 A HN 0.164 nan 8.150 nan 0.000 0.453 115 Y N -1.608 118.714 120.300 0.036 0.000 2.594 115 Y HA 0.226 4.775 4.550 -0.001 0.000 0.283 115 Y C 0.746 176.682 175.900 0.061 0.000 1.140 115 Y CA -0.146 57.981 58.100 0.046 0.000 1.261 115 Y CB 0.301 38.784 38.460 0.038 0.000 1.358 115 Y HN -0.087 nan 8.280 nan 0.000 0.513 116 V N 2.755 122.799 119.914 0.217 0.000 2.372 116 V HA 0.000 4.120 4.120 -0.001 0.000 0.261 116 V C 0.753 176.916 176.094 0.116 0.000 1.055 116 V CA 0.025 62.419 62.300 0.157 0.000 0.930 116 V CB 0.279 32.181 31.823 0.131 0.000 1.031 116 V HN 0.291 nan 8.190 nan 0.000 0.479 117 I N 3.458 124.100 120.570 0.120 0.000 2.353 117 I HA -0.045 4.124 4.170 -0.001 0.000 0.248 117 I C 1.104 177.258 176.117 0.062 0.000 1.119 117 I CA 1.178 62.528 61.300 0.083 0.000 1.417 117 I CB 0.061 38.115 38.000 0.091 0.000 1.078 117 I HN 0.796 nan 8.210 nan 0.000 0.421 118 S N -1.900 113.850 115.700 0.084 0.000 2.547 118 S HA 0.619 5.088 4.470 -0.001 0.000 0.270 118 S C -0.690 173.953 174.600 0.072 0.000 1.150 118 S CA -0.887 57.341 58.200 0.047 0.000 0.850 118 S CB 1.740 64.925 63.200 -0.026 0.000 1.118 118 S HN -0.085 nan 8.310 nan 0.000 0.461 119 S N 0.816 116.549 115.700 0.055 0.000 2.503 119 S HA 0.798 5.267 4.470 -0.001 0.000 0.301 119 S C -0.534 174.092 174.600 0.043 0.000 1.087 119 S CA -0.810 57.426 58.200 0.060 0.000 1.042 119 S CB 1.393 64.630 63.200 0.061 0.000 1.043 119 S HN 0.744 nan 8.310 nan 0.000 0.489 120 R N 1.258 121.779 120.500 0.036 0.000 2.698 120 R HA 0.717 5.056 4.340 -0.001 0.000 0.275 120 R C -2.128 174.151 176.300 -0.035 0.000 1.001 120 R CA -0.517 55.588 56.100 0.008 0.000 0.896 120 R CB 1.671 31.983 30.300 0.021 0.000 1.218 120 R HN 0.478 nan 8.270 nan 0.000 0.462 121 V N 3.978 123.826 119.914 -0.109 0.000 2.488 121 V HA 0.472 4.592 4.120 -0.001 0.000 0.293 121 V C -0.683 175.242 176.094 -0.282 0.000 1.027 121 V CA -0.809 61.323 62.300 -0.281 0.000 0.862 121 V CB 1.574 33.053 31.823 -0.574 0.000 1.008 121 V HN 0.585 nan 8.190 nan 0.000 0.428 122 R N 2.607 123.016 120.500 -0.152 0.000 2.637 122 R HA 0.833 5.173 4.340 -0.001 0.000 0.291 122 R C -0.870 175.446 176.300 0.026 0.000 0.963 122 R CA -0.083 56.003 56.100 -0.022 0.000 0.901 122 R CB 2.129 32.462 30.300 0.055 0.000 1.160 122 R HN 0.753 nan 8.270 nan 0.000 0.457 123 T N 0.718 115.334 114.554 0.102 0.000 2.792 123 T HA 0.699 5.049 4.350 -0.001 0.000 0.303 123 T C -1.265 173.423 174.700 -0.020 0.000 1.310 123 T CA -0.380 61.760 62.100 0.067 0.000 1.007 123 T CB 1.554 70.515 68.868 0.155 0.000 1.335 123 T HN 0.684 nan 8.240 nan 0.000 0.504 124 G N 1.869 110.609 108.800 -0.101 0.000 2.571 124 G HA2 0.732 4.691 3.960 -0.001 0.000 0.304 124 G HA3 0.732 4.691 3.960 -0.001 0.000 0.304 124 G C -1.497 173.239 174.900 -0.273 0.000 1.314 124 G CA -0.604 44.416 45.100 -0.133 0.000 0.975 124 G HN 0.587 nan 8.290 nan 0.000 0.485 125 R N 0.908 121.228 120.500 -0.300 0.000 2.725 125 R HA 0.496 4.835 4.340 -0.001 0.000 0.277 125 R C -1.015 175.191 176.300 -0.157 0.000 0.987 125 R CA -0.887 54.957 56.100 -0.427 0.000 0.901 125 R CB 2.412 32.102 30.300 -1.016 0.000 1.207 125 R HN 0.607 nan 8.270 nan 0.000 0.463 126 N N 1.222 119.914 118.700 -0.014 0.000 2.380 126 N HA 0.488 5.228 4.740 -0.001 0.000 0.290 126 N C -0.638 175.118 175.510 0.409 0.000 1.236 126 N CA -0.679 52.489 53.050 0.198 0.000 0.780 126 N CB 1.951 40.425 38.487 -0.022 0.000 1.438 126 N HN 0.306 nan 8.380 nan 0.000 0.491 127 I N 1.292 122.207 120.570 0.573 0.000 2.339 127 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 127 I C 0.920 177.167 176.117 0.216 0.000 0.994 127 I CA -0.515 60.965 61.300 0.300 0.000 1.191 127 I CB 0.917 38.967 38.000 0.084 0.000 1.343 127 I HN 0.363 nan 8.210 nan 0.000 0.458 128 R N 4.526 125.126 120.500 0.167 0.000 2.522 128 R HA 0.415 4.754 4.340 -0.001 0.000 0.284 128 R C 0.437 176.779 176.300 0.069 0.000 1.032 128 R CA 0.993 57.159 56.100 0.110 0.000 1.049 128 R CB 0.305 30.653 30.300 0.081 0.000 0.956 128 R HN 0.981 nan 8.270 nan 0.000 0.422 132 L N 1.422 122.676 121.223 0.053 0.000 2.475 132 L HA 0.304 4.644 4.340 -0.001 0.000 0.253 132 L C 2.255 179.118 176.870 -0.012 0.000 1.198 132 L CA 0.195 54.998 54.840 -0.061 0.000 0.814 132 L CB 0.954 42.914 42.059 -0.165 0.000 1.134 132 L HN 1.171 nan 8.230 nan 0.000 0.478 133 S N -0.008 115.655 115.700 -0.060 0.000 2.389 133 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 133 S C -0.819 173.779 174.600 -0.004 0.000 1.052 133 S CA 1.464 59.651 58.200 -0.022 0.000 1.053 133 S CB -1.645 61.499 63.200 -0.094 0.000 0.886 133 S HN 0.634 nan 8.310 nan 0.000 0.456 134 P HA 0.035 nan 4.420 nan 0.000 0.226 134 P C 0.905 178.345 177.300 0.233 0.000 1.153 134 P CA 1.320 64.463 63.100 0.071 0.000 0.777 134 P CB -0.068 31.678 31.700 0.076 0.000 0.794 135 H N -2.191 116.895 119.070 0.026 0.000 3.400 135 H HA 0.206 4.762 4.556 -0.001 0.000 0.251 135 H C 0.232 175.604 175.328 0.072 0.000 1.040 135 H CA -0.152 55.952 56.048 0.094 0.000 1.175 135 H CB -0.061 29.718 29.762 0.029 0.000 1.487 135 H HN -0.263 nan 8.280 nan 0.000 0.505 136 V N 2.926 122.869 119.914 0.050 0.000 2.644 136 V HA -0.001 4.119 4.120 -0.001 0.000 0.305 136 V C 0.835 176.914 176.094 -0.025 0.000 1.053 136 V CA 0.387 62.690 62.300 0.006 0.000 1.186 136 V CB -0.604 31.273 31.823 0.090 0.000 0.895 136 V HN 0.672 nan 8.190 nan 0.000 0.490 137 C N 6.537 125.803 119.300 -0.057 0.000 2.365 137 C HA 0.546 5.005 4.460 -0.001 0.000 0.374 137 C C 1.794 176.780 174.990 -0.006 0.000 1.318 137 C CA -0.723 58.273 59.018 -0.037 0.000 2.239 137 C CB 0.653 28.359 27.740 -0.058 0.000 2.144 137 C HN 0.962 nan 8.230 nan 0.000 0.581 138 R N 0.782 121.283 120.500 0.002 0.000 2.075 138 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 138 R C 2.519 178.820 176.300 0.001 0.000 1.126 138 R CA 1.978 58.084 56.100 0.009 0.000 0.963 138 R CB -0.449 29.859 30.300 0.013 0.000 0.858 138 R HN 0.954 nan 8.270 nan 0.000 0.435 139 S N 0.695 116.391 115.700 -0.007 0.000 2.383 139 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 139 S C 1.790 176.377 174.600 -0.021 0.000 1.026 139 S CA 0.844 59.037 58.200 -0.012 0.000 0.981 139 S CB -0.138 63.054 63.200 -0.012 0.000 0.818 139 S HN 0.314 nan 8.310 nan 0.000 0.472 140 E N 1.166 121.350 120.200 -0.025 0.000 2.051 140 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 140 E C 2.420 178.991 176.600 -0.048 0.000 0.991 140 E CA 0.868 57.244 56.400 -0.039 0.000 0.799 140 E CB -0.154 29.526 29.700 -0.034 0.000 0.748 140 E HN 0.491 nan 8.360 nan 0.000 0.449 141 R N 0.731 121.219 120.500 -0.020 0.000 2.081 141 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 141 R C 2.288 178.580 176.300 -0.013 0.000 1.131 141 R CA 1.259 57.355 56.100 -0.006 0.000 0.960 141 R CB 0.053 30.374 30.300 0.035 0.000 0.856 141 R HN 0.016 nan 8.270 nan 0.000 0.436 142 R N -0.452 120.042 120.500 -0.010 0.000 2.092 142 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 142 R C 2.228 178.511 176.300 -0.029 0.000 1.119 142 R CA 1.406 57.501 56.100 -0.009 0.000 0.970 142 R CB -0.223 30.076 30.300 -0.003 0.000 0.864 142 R HN 0.218 nan 8.270 nan 0.000 0.440 143 A N 0.732 123.528 122.820 -0.041 0.000 1.969 143 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 143 A C 2.065 179.603 177.584 -0.076 0.000 1.169 143 A CA 0.988 52.993 52.037 -0.053 0.000 0.635 143 A CB -0.333 18.636 19.000 -0.051 0.000 0.810 143 A HN 0.174 nan 8.150 nan 0.000 0.445 144 I N -0.761 119.751 120.570 -0.097 0.000 2.233 144 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 144 I C 2.562 178.622 176.117 -0.096 0.000 1.093 144 I CA 1.636 62.856 61.300 -0.132 0.000 1.380 144 I CB -0.319 37.551 38.000 -0.216 0.000 1.067 144 I HN 0.515 nan 8.210 nan 0.000 0.413 145 E N 1.329 121.489 120.200 -0.066 0.000 2.118 145 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 145 E C 1.443 177.949 176.600 -0.157 0.000 0.992 145 E CA 0.971 57.330 56.400 -0.069 0.000 0.804 145 E CB 0.193 29.897 29.700 0.007 0.000 0.741 145 E HN 0.144 nan 8.360 nan 0.000 0.458 149 S N 1.228 116.675 115.700 -0.420 0.000 2.383 149 S HA -0.224 4.246 4.470 -0.001 0.000 0.227 149 S C 1.677 176.036 174.600 -0.401 0.000 1.026 149 S CA 2.176 60.012 58.200 -0.607 0.000 0.981 149 S CB -0.133 62.446 63.200 -1.035 0.000 0.818 149 S HN 0.718 nan 8.310 nan 0.000 0.472 150 E N 1.872 121.902 120.200 -0.283 0.000 2.268 150 E HA 0.042 4.392 4.350 -0.001 0.000 0.195 150 E C 1.806 178.150 176.600 -0.427 0.000 0.995 150 E CA 1.132 57.410 56.400 -0.204 0.000 0.836 150 E CB -0.616 29.056 29.700 -0.046 0.000 0.763 150 E HN 0.667 nan 8.360 nan 0.000 0.491 151 A N 0.197 122.675 122.820 -0.571 0.000 1.975 151 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 151 A C 2.108 179.289 177.584 -0.671 0.000 1.170 151 A CA 0.555 51.985 52.037 -1.011 0.000 0.656 151 A CB -0.333 18.373 19.000 -0.489 0.000 0.821 151 A HN 0.325 nan 8.150 nan 0.000 0.449 152 L N -0.096 120.763 121.223 -0.606 0.000 2.156 152 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 152 L C 1.709 178.306 176.870 -0.456 0.000 1.095 152 L CA 0.771 55.112 54.840 -0.831 0.000 0.770 152 L CB -0.364 40.881 42.059 -1.357 0.000 0.914 152 L HN 0.348 nan 8.230 nan 0.000 0.439 153 N N -0.710 117.844 118.700 -0.243 0.000 2.463 153 N HA -0.089 4.650 4.740 -0.001 0.000 0.181 153 N C 1.968 177.445 175.510 -0.054 0.000 1.078 153 N CA 1.172 54.220 53.050 -0.004 0.000 0.902 153 N CB 0.146 38.637 38.487 0.007 0.000 0.970 153 N HN 0.300 nan 8.380 nan 0.000 0.451 154 S N -0.078 115.508 115.700 -0.190 0.000 2.496 154 S HA 0.100 4.569 4.470 -0.001 0.000 0.224 154 S C 0.901 175.452 174.600 -0.082 0.000 0.996 154 S CA -0.257 57.863 58.200 -0.133 0.000 0.927 154 S CB -0.132 62.940 63.200 -0.214 0.000 0.774 154 S HN 0.113 nan 8.310 nan 0.000 0.524 155 L N 2.035 123.198 121.223 -0.100 0.000 2.506 155 L HA 0.443 4.783 4.340 -0.001 0.000 0.281 155 L C 0.638 177.525 176.870 0.028 0.000 1.228 155 L CA 0.112 54.927 54.840 -0.042 0.000 0.850 155 L CB 0.527 42.568 42.059 -0.030 0.000 1.110 155 L HN 0.469 nan 8.230 nan 0.000 0.496 156 A N 2.486 125.313 122.820 0.012 0.000 2.507 156 A HA 0.920 5.240 4.320 -0.001 0.000 0.284 156 A C 0.107 177.697 177.584 0.010 0.000 1.281 156 A CA 0.100 52.149 52.037 0.019 0.000 0.744 156 A CB 0.924 19.927 19.000 0.006 0.000 1.332 156 A HN 1.286 nan 8.150 nan 0.000 0.454 157 A N -0.003 122.822 122.820 0.008 0.000 5.471 157 A HA -0.251 4.069 4.320 -0.001 0.000 0.292 157 A C 1.196 178.783 177.584 0.006 0.000 2.024 157 A CA 1.689 53.727 52.037 0.002 0.000 0.716 157 A CB -2.188 16.807 19.000 -0.010 0.000 1.221 157 A HN 1.835 nan 8.150 nan 0.000 0.364 158 D N -0.617 119.781 120.400 -0.004 0.000 2.312 158 D HA 0.056 4.695 4.640 -0.001 0.000 0.211 158 D C 1.137 177.440 176.300 0.004 0.000 0.964 158 D CA 1.670 55.670 54.000 0.001 0.000 0.877 158 D CB -0.147 40.649 40.800 -0.007 0.000 0.924 158 D HN 0.350 nan 8.370 nan 0.000 0.515 159 L N 0.446 121.668 121.223 -0.002 0.000 2.653 159 L HA 0.168 4.508 4.340 -0.001 0.000 0.231 159 L C 0.654 177.636 176.870 0.187 0.000 1.153 159 L CA -0.149 54.716 54.840 0.042 0.000 0.933 159 L CB -0.409 41.600 42.059 -0.083 0.000 1.175 159 L HN -0.159 nan 8.230 nan 0.000 0.473 160 K N 0.715 121.179 120.400 0.107 0.000 2.383 160 K HA 0.401 4.721 4.320 -0.001 0.000 0.286 160 K C 0.326 176.957 176.600 0.050 0.000 1.051 160 K CA 0.113 56.471 56.287 0.119 0.000 0.974 160 K CB 0.769 33.297 32.500 0.047 0.000 0.968 160 K HN 0.255 nan 8.250 nan 0.000 0.475 161 G N 2.799 111.687 108.800 0.147 0.000 3.209 161 G HA2 0.489 4.449 3.960 -0.001 0.000 0.236 161 G HA3 0.489 4.449 3.960 -0.001 0.000 0.236 161 G C -1.259 173.439 174.900 -0.336 0.000 1.329 161 G CA -0.409 44.413 45.100 -0.465 0.000 1.015 161 G HN 0.448 nan 8.290 nan 0.000 0.571 162 K N -1.108 118.811 120.400 -0.801 0.000 2.525 162 K HA 0.462 4.781 4.320 -0.001 0.000 0.254 162 K C -2.086 174.169 176.600 -0.574 0.000 0.934 162 K CA -0.738 55.231 56.287 -0.530 0.000 0.802 162 K CB 2.270 34.422 32.500 -0.581 0.000 1.295 162 K HN 0.447 nan 8.250 nan 0.000 0.433 163 Y N 3.073 123.193 120.300 -0.300 0.000 2.334 163 Y HA 0.434 4.983 4.550 -0.001 0.000 0.328 163 Y C -1.527 174.119 175.900 -0.422 0.000 1.130 163 Y CA -0.309 57.742 58.100 -0.082 0.000 1.163 163 Y CB 0.794 39.325 38.460 0.119 0.000 1.207 163 Y HN 0.483 nan 8.280 nan 0.000 0.471 164 Y N 2.928 122.727 120.300 -0.836 0.000 2.354 164 Y HA 0.331 4.880 4.550 -0.001 0.000 0.330 164 Y C -0.102 175.357 175.900 -0.735 0.000 1.011 164 Y CA -0.905 56.870 58.100 -0.541 0.000 1.099 164 Y CB 1.877 40.223 38.460 -0.191 0.000 1.179 164 Y HN 0.552 nan 8.280 nan 0.000 0.442 165 S N 3.910 119.431 115.700 -0.297 0.000 2.562 165 S HA 0.554 5.023 4.470 -0.001 0.000 0.275 165 S C -0.016 174.575 174.600 -0.015 0.000 1.281 165 S CA -0.527 57.614 58.200 -0.099 0.000 1.045 165 S CB 0.324 63.558 63.200 0.057 0.000 0.962 165 S HN 0.659 nan 8.310 nan 0.000 0.503 171 E N 0.338 120.536 120.200 -0.004 0.000 2.049 171 E HA -0.279 4.071 4.350 -0.001 0.000 0.198 171 E C 1.161 177.749 176.600 -0.021 0.000 1.007 171 E CA 1.706 58.100 56.400 -0.011 0.000 0.809 171 E CB 0.131 29.827 29.700 -0.006 0.000 0.749 171 E HN 0.221 nan 8.360 nan 0.000 0.450 172 K N -0.361 120.027 120.400 -0.019 0.000 2.361 172 K HA 0.085 4.405 4.320 -0.001 0.000 0.194 172 K C 1.622 178.193 176.600 -0.047 0.000 1.032 172 K CA 0.893 57.163 56.287 -0.028 0.000 1.048 172 K CB 0.039 32.529 32.500 -0.015 0.000 0.842 172 K HN 0.036 nan 8.250 nan 0.000 0.526 173 T N 0.292 114.816 114.554 -0.050 0.000 2.851 173 T HA -0.070 4.280 4.350 -0.001 0.000 0.262 173 T C 1.543 176.158 174.700 -0.142 0.000 1.043 173 T CA 1.139 63.174 62.100 -0.107 0.000 1.140 173 T CB -0.017 68.810 68.868 -0.069 0.000 0.872 173 T HN 0.364 nan 8.240 nan 0.000 0.446 174 Q N 0.575 120.325 119.800 -0.082 0.000 1.990 174 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 174 Q C 2.447 178.402 176.000 -0.074 0.000 0.980 174 Q CA 1.420 57.184 55.803 -0.065 0.000 0.832 174 Q CB -0.119 28.601 28.738 -0.031 0.000 0.897 174 Q HN 0.245 nan 8.270 nan 0.000 0.427 175 Q N 0.312 120.071 119.800 -0.069 0.000 2.181 175 Q HA -0.242 4.097 4.340 -0.001 0.000 0.205 175 Q C 1.777 177.715 176.000 -0.103 0.000 0.980 175 Q CA 2.034 57.790 55.803 -0.077 0.000 0.862 175 Q CB -0.174 28.527 28.738 -0.062 0.000 0.905 175 Q HN 0.356 nan 8.270 nan 0.000 0.429 176 Q N -0.529 119.205 119.800 -0.111 0.000 2.172 176 Q HA -0.003 4.336 4.340 -0.001 0.000 0.200 176 Q C 1.656 177.540 176.000 -0.192 0.000 0.964 176 Q CA 1.263 56.985 55.803 -0.135 0.000 0.855 176 Q CB -0.148 28.523 28.738 -0.111 0.000 0.918 176 Q HN 0.550 nan 8.270 nan 0.000 0.444 177 L N -0.485 120.638 121.223 -0.167 0.000 2.291 177 L HA -0.014 4.326 4.340 -0.001 0.000 0.214 177 L C 1.961 178.758 176.870 -0.122 0.000 1.120 177 L CA 0.487 55.247 54.840 -0.133 0.000 0.799 177 L CB -0.156 41.874 42.059 -0.048 0.000 0.925 177 L HN 0.260 nan 8.230 nan 0.000 0.446 178 I N -0.577 119.912 120.570 -0.135 0.000 2.400 178 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 178 I C 1.924 177.890 176.117 -0.253 0.000 1.109 178 I CA 0.826 62.032 61.300 -0.156 0.000 1.425 178 I CB -0.130 37.795 38.000 -0.124 0.000 1.094 178 I HN 0.186 nan 8.210 nan 0.000 0.425 179 D N 0.924 121.189 120.400 -0.224 0.000 2.144 179 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 179 D C 1.145 177.312 176.300 -0.222 0.000 0.978 179 D CA 1.187 55.057 54.000 -0.217 0.000 0.833 179 D CB -0.288 40.421 40.800 -0.153 0.000 0.961 179 D HN 0.407 nan 8.370 nan 0.000 0.470 180 D N -0.073 120.118 120.400 -0.347 0.000 2.328 180 D HA -0.035 4.604 4.640 -0.001 0.000 0.221 180 D C 0.092 176.164 176.300 -0.381 0.000 1.072 180 D CA 0.001 53.699 54.000 -0.503 0.000 0.850 180 D CB -0.013 40.090 40.800 -1.162 0.000 0.922 180 D HN 0.433 nan 8.370 nan 0.000 0.516 181 H N -0.782 118.120 119.070 -0.281 0.000 2.903 181 H HA -0.162 4.393 4.556 -0.001 0.000 0.285 181 H C 0.238 175.753 175.328 0.312 0.000 1.231 181 H CA 0.228 56.270 56.048 -0.010 0.000 1.135 181 H CB -1.734 28.045 29.762 0.028 0.000 1.328 181 H HN 0.226 nan 8.280 nan 0.000 0.388 182 F N 0.140 120.172 119.950 0.136 0.000 2.619 182 F HA 0.203 4.729 4.527 -0.001 0.000 0.293 182 F C 1.721 177.806 175.800 0.475 0.000 1.119 182 F CA 0.046 58.182 58.000 0.228 0.000 1.445 182 F CB 0.187 39.199 39.000 0.020 0.000 1.119 182 F HN 0.018 nan 8.300 nan 0.000 0.573 183 L N 0.387 121.883 121.223 0.455 0.000 2.367 183 L HA 0.075 4.415 4.340 -0.001 0.000 0.275 183 L C -0.061 176.924 176.870 0.190 0.000 1.129 183 L CA -0.325 54.719 54.840 0.340 0.000 0.839 183 L CB 0.472 42.618 42.059 0.145 0.000 1.133 183 L HN -0.109 nan 8.230 nan 0.000 0.453 184 F N 3.463 123.308 119.950 -0.174 0.000 2.382 184 F HA 0.136 4.663 4.527 -0.001 0.000 0.331 184 F C 0.604 176.199 175.800 -0.340 0.000 1.121 184 F CA -0.847 56.762 58.000 -0.651 0.000 1.183 184 F CB 0.621 38.981 39.000 -1.066 0.000 1.207 184 F HN 0.521 nan 8.300 nan 0.000 0.555 185 D N 3.711 123.526 120.400 -0.975 0.000 2.382 185 D HA 0.124 4.764 4.640 -0.001 0.000 0.245 185 D C -0.313 175.729 176.300 -0.430 0.000 1.120 185 D CA -0.517 53.124 54.000 -0.598 0.000 0.890 185 D CB 0.711 41.126 40.800 -0.641 0.000 1.201 185 D HN 0.544 nan 8.370 nan 0.000 0.433 186 R N 0.550 120.831 120.500 -0.365 0.000 2.582 186 R HA 0.398 4.737 4.340 -0.001 0.000 0.271 186 R C -2.500 173.436 176.300 -0.607 0.000 1.078 186 R CA -1.366 54.369 56.100 -0.608 0.000 1.127 186 R CB -0.518 29.429 30.300 -0.589 0.000 1.038 186 R HN 0.166 nan 8.270 nan 0.000 0.500 187 P HA 0.018 nan 4.420 nan 0.000 0.268 187 P C -0.057 177.082 177.300 -0.267 0.000 1.485 187 P CA -0.247 62.565 63.100 -0.481 0.000 1.102 187 P CB 0.484 32.062 31.700 -0.203 0.000 1.501 188 V N 0.489 120.266 119.914 -0.228 0.000 3.548 188 V HA 0.136 4.255 4.120 -0.001 0.000 0.279 188 V C 0.750 176.817 176.094 -0.045 0.000 1.446 188 V CA 0.305 62.535 62.300 -0.116 0.000 1.023 188 V CB -0.310 31.438 31.823 -0.125 0.000 0.820 188 V HN 0.386 nan 8.190 nan 0.000 0.438 189 S N 0.927 116.602 115.700 -0.042 0.000 2.600 189 S HA 0.356 4.825 4.470 -0.001 0.000 0.265 189 S C 0.960 175.663 174.600 0.171 0.000 1.325 189 S CA -0.174 58.063 58.200 0.062 0.000 1.002 189 S CB 1.026 64.267 63.200 0.069 0.000 0.921 189 S HN 0.467 nan 8.310 nan 0.000 0.554 190 R N -0.338 120.288 120.500 0.211 0.000 2.152 190 R HA -0.101 4.239 4.340 -0.001 0.000 0.232 190 R C 2.065 178.604 176.300 0.397 0.000 1.117 190 R CA 1.501 57.739 56.100 0.229 0.000 0.981 190 R CB -0.592 29.797 30.300 0.149 0.000 0.870 190 R HN 0.850 nan 8.270 nan 0.000 0.451 191 H N 0.026 119.350 119.070 0.424 0.000 2.326 191 H HA -0.084 4.472 4.556 -0.001 0.000 0.301 191 H C 1.416 176.950 175.328 0.344 0.000 1.081 191 H CA 1.593 57.899 56.048 0.431 0.000 1.334 191 H CB -0.136 29.784 29.762 0.264 0.000 1.385 191 H HN 0.033 nan 8.280 nan 0.000 0.504 192 F N 0.463 120.430 119.950 0.029 0.000 2.259 192 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 192 F C 2.753 178.547 175.800 -0.011 0.000 1.088 192 F CA 1.567 59.529 58.000 -0.063 0.000 1.358 192 F CB -0.849 38.141 39.000 -0.016 0.000 1.040 192 F HN 0.376 nan 8.300 nan 0.000 0.505 193 T N -2.279 112.400 114.554 0.209 0.000 2.639 193 T HA -0.178 4.171 4.350 -0.001 0.000 0.261 193 T C 2.182 176.936 174.700 0.090 0.000 1.053 193 T CA 1.438 63.614 62.100 0.127 0.000 1.158 193 T CB -1.178 67.749 68.868 0.099 0.000 0.863 193 T HN 0.253 nan 8.240 nan 0.000 0.413 194 S N 1.336 117.093 115.700 0.095 0.000 2.547 194 S HA 0.161 4.631 4.470 -0.001 0.000 0.235 194 S C 2.091 176.729 174.600 0.063 0.000 0.980 194 S CA 0.554 58.797 58.200 0.073 0.000 0.941 194 S CB -0.904 62.342 63.200 0.076 0.000 0.763 194 S HN 0.732 nan 8.310 nan 0.000 0.532 195 G N 0.492 109.312 108.800 0.032 0.000 3.042 195 G HA2 0.495 4.455 3.960 -0.001 0.000 0.212 195 G HA3 0.495 4.455 3.960 -0.001 0.000 0.212 195 G C 0.841 175.748 174.900 0.011 0.000 1.166 195 G CA 0.003 45.090 45.100 -0.021 0.000 0.767 195 G HN 1.100 nan 8.290 nan 0.000 0.546 199 R N 1.647 122.246 120.500 0.164 0.000 2.623 199 R HA 0.318 4.658 4.340 -0.001 0.000 0.271 199 R C -0.140 176.258 176.300 0.164 0.000 1.043 199 R CA 0.662 56.848 56.100 0.144 0.000 1.083 199 R CB 0.015 30.380 30.300 0.109 0.000 0.974 199 R HN 0.339 nan 8.270 nan 0.000 0.436 200 D N 0.033 120.518 120.400 0.141 0.000 3.046 200 D HA -0.264 4.376 4.640 -0.001 0.000 0.210 200 D C -0.175 176.204 176.300 0.130 0.000 1.124 200 D CA 1.089 55.158 54.000 0.115 0.000 0.986 200 D CB -1.190 39.659 40.800 0.081 0.000 1.118 200 D HN 0.403 nan 8.370 nan 0.000 0.416 201 F N 2.647 122.639 119.950 0.071 0.000 2.572 201 F HA 0.195 4.721 4.527 -0.001 0.000 0.370 201 F C -1.110 174.726 175.800 0.059 0.000 1.103 201 F CA -0.733 57.311 58.000 0.073 0.000 1.286 201 F CB 0.740 39.788 39.000 0.080 0.000 1.105 201 F HN -0.209 nan 8.300 nan 0.000 0.583 202 P HA 0.055 nan 4.420 nan 0.000 0.250 202 P C -0.878 176.146 177.300 -0.460 0.000 1.808 202 P CA -0.161 62.116 63.100 -1.371 0.000 1.117 202 P CB -0.050 30.642 31.700 -1.681 0.000 1.602 203 D N 1.062 121.342 120.400 -0.199 0.000 2.382 203 D HA 0.186 4.825 4.640 -0.001 0.000 0.259 203 D C 1.368 177.655 176.300 -0.021 0.000 1.224 203 D CA 1.472 55.428 54.000 -0.073 0.000 0.894 203 D CB 0.392 41.181 40.800 -0.019 0.000 1.127 203 D HN 0.375 nan 8.370 nan 0.000 0.487 204 G N 3.781 112.584 108.800 0.005 0.000 2.176 204 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 204 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 204 G C 0.509 175.464 174.900 0.091 0.000 0.979 204 G CA 0.011 45.142 45.100 0.052 0.000 0.641 204 G HN 0.534 nan 8.290 nan 0.000 0.530 205 R N 0.402 120.936 120.500 0.058 0.000 2.500 205 R HA 0.707 5.046 4.340 -0.001 0.000 0.277 205 R C 0.718 177.119 176.300 0.167 0.000 1.026 205 R CA 0.844 57.014 56.100 0.116 0.000 1.058 205 R CB 1.547 31.897 30.300 0.083 0.000 1.078 205 R HN 0.841 nan 8.270 nan 0.000 0.509 206 G N 0.679 109.639 108.800 0.266 0.000 2.576 206 G HA2 0.481 4.440 3.960 -0.001 0.000 0.290 206 G HA3 0.481 4.440 3.960 -0.001 0.000 0.290 206 G C -1.909 173.219 174.900 0.380 0.000 1.442 206 G CA -0.390 44.877 45.100 0.280 0.000 0.792 206 G HN 0.439 nan 8.290 nan 0.000 0.491 207 I N -0.393 120.355 120.570 0.296 0.000 2.647 207 I HA 0.822 4.991 4.170 -0.001 0.000 0.295 207 I C -2.187 174.186 176.117 0.427 0.000 1.078 207 I CA -1.286 60.277 61.300 0.439 0.000 1.048 207 I CB 2.278 40.570 38.000 0.486 0.000 1.239 207 I HN 0.765 nan 8.210 nan 0.000 0.421 208 W N 8.598 130.020 121.300 0.204 0.000 2.998 208 W HA 0.566 5.226 4.660 -0.001 0.000 0.335 208 W C -1.525 175.027 176.519 0.056 0.000 1.110 208 W CA -0.183 57.263 57.345 0.170 0.000 1.230 208 W CB 0.862 30.448 29.460 0.210 0.000 1.405 208 W HN 0.650 nan 8.180 nan 0.000 0.493 209 H N 3.691 122.336 119.070 -0.708 0.000 3.046 209 H HA 0.354 4.910 4.556 -0.001 0.000 0.363 209 H C -0.888 173.743 175.328 -1.163 0.000 1.203 209 H CA -0.973 54.595 56.048 -0.800 0.000 1.169 209 H CB 1.169 30.558 29.762 -0.621 0.000 1.851 209 H HN 0.568 nan 8.280 nan 0.000 0.546 210 N N 1.896 120.139 118.700 -0.761 0.000 2.467 210 N HA -0.063 4.676 4.740 -0.001 0.000 0.262 210 N C 0.082 175.513 175.510 -0.130 0.000 1.234 210 N CA -0.103 52.653 53.050 -0.490 0.000 0.952 210 N CB 0.864 39.311 38.487 -0.067 0.000 1.158 210 N HN 0.574 nan 8.380 nan 0.000 0.463 211 D N 0.731 121.069 120.400 -0.102 0.000 2.182 211 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 211 D C 0.892 177.252 176.300 0.099 0.000 0.986 211 D CA 1.587 55.597 54.000 0.017 0.000 0.847 211 D CB 0.037 40.833 40.800 -0.007 0.000 0.942 211 D HN 0.639 nan 8.370 nan 0.000 0.467 212 K N 0.266 120.718 120.400 0.086 0.000 2.459 212 K HA 0.049 4.368 4.320 -0.001 0.000 0.193 212 K C -0.044 176.640 176.600 0.141 0.000 1.030 212 K CA 0.000 56.345 56.287 0.096 0.000 1.026 212 K CB 0.234 32.778 32.500 0.073 0.000 0.809 212 K HN 0.013 nan 8.250 nan 0.000 0.504 213 K N 1.105 121.624 120.400 0.200 0.000 3.393 213 K HA -0.181 4.139 4.320 -0.001 0.000 0.272 213 K C -0.636 176.087 176.600 0.204 0.000 1.004 213 K CA 0.797 57.249 56.287 0.275 0.000 0.764 213 K CB -1.809 30.913 32.500 0.370 0.000 1.373 213 K HN 0.428 nan 8.250 nan 0.000 0.458 214 N N -0.162 118.637 118.700 0.165 0.000 2.116 214 N HA 0.192 4.932 4.740 -0.001 0.000 0.230 214 N C -0.831 174.841 175.510 0.270 0.000 1.326 214 N CA -0.404 52.749 53.050 0.170 0.000 0.867 214 N CB 0.588 39.167 38.487 0.155 0.000 1.174 214 N HN 0.176 nan 8.380 nan 0.000 0.506 215 F N 1.180 121.131 119.950 0.003 0.000 2.730 215 F HA 0.533 5.060 4.527 -0.001 0.000 0.335 215 F C -1.514 174.274 175.800 -0.019 0.000 1.212 215 F CA -0.996 57.033 58.000 0.050 0.000 1.016 215 F CB 1.467 40.574 39.000 0.177 0.000 1.290 215 F HN -0.084 nan 8.300 nan 0.000 0.495 216 L N 6.538 127.529 121.223 -0.387 0.000 2.362 216 L HA 0.848 5.187 4.340 -0.001 0.000 0.271 216 L C -1.692 174.886 176.870 -0.488 0.000 1.002 216 L CA -0.810 53.738 54.840 -0.487 0.000 0.818 216 L CB 2.084 43.657 42.059 -0.809 0.000 1.298 216 L HN 0.352 nan 8.230 nan 0.000 0.420 217 V N 2.853 122.608 119.914 -0.265 0.000 2.638 217 V HA 0.482 4.601 4.120 -0.001 0.000 0.306 217 V C -1.157 174.865 176.094 -0.119 0.000 1.052 217 V CA -0.696 61.490 62.300 -0.191 0.000 0.885 217 V CB 2.263 34.096 31.823 0.016 0.000 0.999 217 V HN 0.637 nan 8.190 nan 0.000 0.424 218 W N 4.703 126.037 121.300 0.056 0.000 2.417 218 W HA 0.688 5.347 4.660 -0.001 0.000 0.315 218 W C -0.779 175.752 176.519 0.020 0.000 1.045 218 W CA -1.246 56.123 57.345 0.040 0.000 1.221 218 W CB 1.714 31.124 29.460 -0.083 0.000 1.309 218 W HN 0.356 nan 8.180 nan 0.000 0.453 219 I N 4.535 125.293 120.570 0.312 0.000 2.392 219 I HA 0.219 4.388 4.170 -0.001 0.000 0.295 219 I C 0.543 176.764 176.117 0.175 0.000 0.985 219 I CA -0.423 61.003 61.300 0.210 0.000 1.221 219 I CB 0.765 38.898 38.000 0.221 0.000 1.366 219 I HN 0.328 nan 8.210 nan 0.000 0.467 220 N N 3.769 122.558 118.700 0.149 0.000 2.714 220 N HA -0.172 4.568 4.740 -0.001 0.000 0.253 220 N C 0.210 175.796 175.510 0.128 0.000 1.024 220 N CA 0.608 53.751 53.050 0.154 0.000 0.726 220 N CB -0.486 38.090 38.487 0.149 0.000 0.908 220 N HN 0.622 nan 8.380 nan 0.000 0.542 221 E N 0.632 120.860 120.200 0.047 0.000 3.700 221 E HA 0.123 4.472 4.350 -0.001 0.000 0.357 221 E C 1.358 177.999 176.600 0.068 0.000 0.577 221 E CA -0.380 56.031 56.400 0.019 0.000 1.888 221 E CB -0.434 28.986 29.700 -0.467 0.000 2.230 221 E HN 0.378 nan 8.360 nan 0.000 0.479 222 E N 0.468 120.699 120.200 0.051 0.000 2.077 222 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 222 E C -0.250 176.284 176.600 -0.109 0.000 0.989 222 E CA 1.042 57.385 56.400 -0.094 0.000 0.800 222 E CB 0.283 30.003 29.700 0.034 0.000 0.746 222 E HN 0.177 nan 8.360 nan 0.000 0.452 223 D N -2.008 118.353 120.400 -0.066 0.000 2.450 223 D HA 0.117 4.757 4.640 -0.001 0.000 0.238 223 D C 0.646 176.925 176.300 -0.035 0.000 1.020 223 D CA -0.589 53.337 54.000 -0.124 0.000 1.010 223 D CB 0.987 41.731 40.800 -0.093 0.000 1.342 223 D HN 0.127 nan 8.370 nan 0.000 0.530 224 H N -0.065 119.005 119.070 0.000 0.000 2.390 224 H HA -0.062 4.494 4.556 -0.001 0.000 0.298 224 H C 0.820 176.154 175.328 0.010 0.000 1.106 224 H CA 1.187 57.242 56.048 0.012 0.000 1.297 224 H CB 0.028 29.804 29.762 0.023 0.000 1.375 224 H HN 0.408 nan 8.280 nan 0.000 0.509 225 T N -1.916 112.695 114.554 0.096 0.000 2.916 225 T HA 0.594 4.944 4.350 -0.001 0.000 0.305 225 T C -0.663 174.038 174.700 0.003 0.000 1.119 225 T CA -1.222 60.900 62.100 0.037 0.000 1.008 225 T CB 3.132 71.988 68.868 -0.021 0.000 1.129 225 T HN 0.084 nan 8.240 nan 0.000 0.480 226 R N 1.562 122.086 120.500 0.039 0.000 2.435 226 R HA 0.652 4.991 4.340 -0.001 0.000 0.308 226 R C -1.727 174.539 176.300 -0.056 0.000 0.975 226 R CA -0.782 55.360 56.100 0.070 0.000 0.867 226 R CB 0.148 30.625 30.300 0.295 0.000 1.171 226 R HN 0.672 nan 8.270 nan 0.000 0.470 227 I N 6.317 126.827 120.570 -0.100 0.000 2.312 227 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 227 I C -0.355 175.662 176.117 -0.166 0.000 1.008 227 I CA -0.195 60.976 61.300 -0.216 0.000 1.226 227 I CB 1.338 39.211 38.000 -0.211 0.000 1.371 227 I HN 0.538 nan 8.210 nan 0.000 0.468 228 I N 4.770 125.112 120.570 -0.380 0.000 2.509 228 I HA 0.559 4.729 4.170 -0.001 0.000 0.293 228 I C 0.141 176.073 176.117 -0.308 0.000 1.020 228 I CA -0.221 60.911 61.300 -0.281 0.000 1.088 228 I CB 2.073 39.874 38.000 -0.332 0.000 1.267 228 I HN 0.561 nan 8.210 nan 0.000 0.430 234 G N -0.098 108.740 108.800 0.063 0.000 4.222 234 G HA2 0.410 4.370 3.960 -0.001 0.000 0.301 234 G HA3 0.410 4.370 3.960 -0.001 0.000 0.301 234 G C 0.110 175.044 174.900 0.057 0.000 1.171 234 G CA -0.023 45.116 45.100 0.066 0.000 0.937 234 G HN 0.551 nan 8.290 nan 0.000 0.557 238 E N 1.180 121.453 120.200 0.121 0.000 2.435 238 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 238 E C 1.165 177.849 176.600 0.139 0.000 1.029 238 E CA 0.807 57.278 56.400 0.117 0.000 0.865 238 E CB 0.487 30.237 29.700 0.084 0.000 0.833 238 E HN 0.124 nan 8.360 nan 0.000 0.510 239 V N 0.512 120.519 119.914 0.155 0.000 2.446 239 V HA -0.134 3.986 4.120 -0.001 0.000 0.244 239 V C 1.919 178.148 176.094 0.224 0.000 1.039 239 V CA 1.447 63.846 62.300 0.165 0.000 1.045 239 V CB -0.580 31.316 31.823 0.121 0.000 0.681 239 V HN 0.302 nan 8.190 nan 0.000 0.459 240 F N 1.280 121.285 119.950 0.092 0.000 2.186 240 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 240 F C 2.516 178.470 175.800 0.257 0.000 1.090 240 F CA 2.085 60.170 58.000 0.141 0.000 1.307 240 F CB -0.171 38.878 39.000 0.082 0.000 1.019 240 F HN 0.200 nan 8.300 nan 0.000 0.489 241 E N 0.683 121.055 120.200 0.286 0.000 2.058 241 E HA -0.311 4.039 4.350 -0.001 0.000 0.194 241 E C 2.457 179.096 176.600 0.065 0.000 0.997 241 E CA 1.486 57.984 56.400 0.165 0.000 0.801 241 E CB -0.420 29.374 29.700 0.157 0.000 0.746 241 E HN 0.462 nan 8.360 nan 0.000 0.450 242 R N -0.614 119.938 120.500 0.087 0.000 2.148 242 R HA -0.113 4.227 4.340 -0.001 0.000 0.223 242 R C 2.375 178.678 176.300 0.005 0.000 1.088 242 R CA 1.052 57.151 56.100 -0.002 0.000 0.985 242 R CB -0.405 29.917 30.300 0.037 0.000 0.880 242 R HN 0.236 nan 8.270 nan 0.000 0.451 243 F N 1.283 121.248 119.950 0.026 0.000 2.146 243 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 243 F C 2.236 178.003 175.800 -0.055 0.000 1.096 243 F CA 1.997 60.090 58.000 0.156 0.000 1.275 243 F CB -0.517 38.473 39.000 -0.017 0.000 1.008 243 F HN 0.067 nan 8.300 nan 0.000 0.480 244 T N -1.480 112.920 114.554 -0.256 0.000 2.857 244 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 244 T C 2.074 176.635 174.700 -0.233 0.000 1.048 244 T CA 1.114 62.992 62.100 -0.370 0.000 1.139 244 T CB -0.557 68.142 68.868 -0.281 0.000 0.874 244 T HN 0.329 nan 8.240 nan 0.000 0.455 245 R N 0.934 121.328 120.500 -0.177 0.000 2.075 245 R HA 0.086 4.426 4.340 -0.001 0.000 0.232 245 R C 2.997 179.169 176.300 -0.213 0.000 1.126 245 R CA 1.260 57.262 56.100 -0.164 0.000 0.963 245 R CB -0.902 29.308 30.300 -0.149 0.000 0.858 245 R HN 0.559 nan 8.270 nan 0.000 0.435 246 G N 1.218 109.824 108.800 -0.323 0.000 2.418 246 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 246 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 246 G C 1.455 176.304 174.900 -0.084 0.000 1.158 246 G CA 0.428 45.343 45.100 -0.308 0.000 0.771 246 G HN 0.117 nan 8.290 nan 0.000 0.545 247 L N 0.438 121.585 121.223 -0.127 0.000 2.046 247 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 247 L C 3.228 180.074 176.870 -0.040 0.000 1.077 247 L CA 1.635 56.392 54.840 -0.138 0.000 0.747 247 L CB -0.647 41.183 42.059 -0.382 0.000 0.896 247 L HN 0.200 nan 8.230 nan 0.000 0.432 248 T N -1.405 113.100 114.554 -0.081 0.000 2.746 248 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 248 T C 1.771 176.441 174.700 -0.049 0.000 1.039 248 T CA 1.372 63.444 62.100 -0.046 0.000 1.142 248 T CB -0.098 68.738 68.868 -0.053 0.000 0.866 248 T HN 0.174 nan 8.240 nan 0.000 0.444 249 E N 0.762 120.922 120.200 -0.068 0.000 2.107 249 E HA -0.023 4.327 4.350 -0.001 0.000 0.191 249 E C 2.088 178.657 176.600 -0.052 0.000 0.982 249 E CA 0.505 56.868 56.400 -0.062 0.000 0.809 249 E CB -0.486 29.161 29.700 -0.088 0.000 0.756 249 E HN 0.235 nan 8.360 nan 0.000 0.459 250 V N 0.707 120.582 119.914 -0.064 0.000 2.667 250 V HA -0.143 3.977 4.120 -0.001 0.000 0.252 250 V C 2.304 178.365 176.094 -0.055 0.000 1.065 250 V CA 1.910 64.172 62.300 -0.063 0.000 1.083 250 V CB -0.308 31.486 31.823 -0.048 0.000 0.692 250 V HN 0.336 nan 8.190 nan 0.000 0.468 251 E N 0.356 120.502 120.200 -0.090 0.000 2.076 251 E HA -0.232 4.118 4.350 -0.001 0.000 0.190 251 E C 2.272 178.741 176.600 -0.218 0.000 0.979 251 E CA 1.090 57.295 56.400 -0.325 0.000 0.807 251 E CB 0.010 29.544 29.700 -0.277 0.000 0.761 251 E HN 0.569 nan 8.360 nan 0.000 0.454 252 K N 0.052 120.387 120.400 -0.109 0.000 2.097 252 K HA -0.226 4.094 4.320 -0.001 0.000 0.206 252 K C 2.381 178.939 176.600 -0.071 0.000 1.049 252 K CA 1.502 57.739 56.287 -0.083 0.000 0.933 252 K CB -0.275 32.196 32.500 -0.050 0.000 0.717 252 K HN 0.210 nan 8.250 nan 0.000 0.442 253 H N 0.853 119.846 119.070 -0.129 0.000 2.299 253 H HA -0.082 4.474 4.556 -0.001 0.000 0.302 253 H C 2.062 177.313 175.328 -0.129 0.000 1.078 253 H CA 2.125 58.102 56.048 -0.118 0.000 1.323 253 H CB -0.111 29.580 29.762 -0.118 0.000 1.381 253 H HN 0.219 nan 8.280 nan 0.000 0.498 254 I N 0.757 121.336 120.570 0.014 0.000 2.264 254 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 254 I C 2.762 178.792 176.117 -0.145 0.000 1.111 254 I CA 1.464 62.730 61.300 -0.056 0.000 1.382 254 I CB -0.208 37.730 38.000 -0.103 0.000 1.060 254 I HN 0.168 nan 8.210 nan 0.000 0.418 255 K N 0.436 120.734 120.400 -0.171 0.000 2.217 255 K HA -0.142 4.178 4.320 -0.001 0.000 0.202 255 K C 1.293 177.807 176.600 -0.143 0.000 1.051 255 K CA 1.169 57.362 56.287 -0.156 0.000 0.952 255 K CB 0.171 32.574 32.500 -0.160 0.000 0.736 255 K HN 0.236 nan 8.250 nan 0.000 0.453 256 D N -0.226 120.070 120.400 -0.173 0.000 2.305 256 D HA -0.044 4.596 4.640 -0.001 0.000 0.206 256 D C 1.390 177.575 176.300 -0.193 0.000 0.974 256 D CA 0.754 54.654 54.000 -0.167 0.000 0.871 256 D CB 0.372 41.072 40.800 -0.168 0.000 0.947 256 D HN 0.016 nan 8.370 nan 0.000 0.516 257 K N -0.235 120.014 120.400 -0.252 0.000 2.284 257 K HA 0.026 4.345 4.320 -0.001 0.000 0.198 257 K C 1.654 178.170 176.600 -0.141 0.000 1.048 257 K CA 0.995 57.139 56.287 -0.238 0.000 0.987 257 K CB 0.404 32.683 32.500 -0.368 0.000 0.800 257 K HN 0.169 nan 8.250 nan 0.000 0.486 258 T N -6.101 108.379 114.554 -0.123 0.000 3.010 258 T HA 0.262 4.612 4.350 -0.001 0.000 0.253 258 T C 1.366 176.020 174.700 -0.077 0.000 0.939 258 T CA 0.512 62.560 62.100 -0.087 0.000 0.910 258 T CB 0.750 69.573 68.868 -0.075 0.000 1.226 258 T HN 0.157 nan 8.240 nan 0.000 0.508 259 G N 2.196 110.942 108.800 -0.089 0.000 2.195 259 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.246 259 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.246 259 G C 0.018 174.875 174.900 -0.072 0.000 0.984 259 G CA 0.213 45.267 45.100 -0.077 0.000 0.633 259 G HN 0.763 nan 8.290 nan 0.000 0.525 260 K N 1.264 121.620 120.400 -0.074 0.000 2.168 260 K HA 0.500 4.820 4.320 -0.001 0.000 0.258 260 K C 0.453 176.997 176.600 -0.095 0.000 1.010 260 K CA 0.323 56.574 56.287 -0.061 0.000 0.929 260 K CB 0.747 33.219 32.500 -0.046 0.000 0.998 260 K HN 0.701 nan 8.250 nan 0.000 0.479 261 E N 0.922 121.085 120.200 -0.062 0.000 2.359 261 E HA 0.335 4.684 4.350 -0.001 0.000 0.266 261 E C -0.762 175.861 176.600 0.038 0.000 0.920 261 E CA -0.908 55.437 56.400 -0.092 0.000 0.788 261 E CB 0.631 30.303 29.700 -0.047 0.000 1.279 261 E HN 0.122 nan 8.360 nan 0.000 0.438 265 N N 0.579 119.195 118.700 -0.140 0.000 2.697 265 N HA 0.355 5.094 4.740 -0.001 0.000 0.272 265 N C -0.495 174.983 175.510 -0.053 0.000 1.381 265 N CA -0.750 52.260 53.050 -0.067 0.000 0.797 265 N CB 1.284 39.756 38.487 -0.025 0.000 1.523 265 N HN 0.334 nan 8.380 nan 0.000 0.518 266 D N -1.655 118.752 120.400 0.011 0.000 2.317 266 D HA -0.084 4.555 4.640 -0.001 0.000 0.211 266 D C 0.830 177.216 176.300 0.143 0.000 0.966 266 D CA 1.098 55.129 54.000 0.052 0.000 0.876 266 D CB -0.086 40.744 40.800 0.049 0.000 0.927 266 D HN 0.681 nan 8.370 nan 0.000 0.519 267 H N 0.420 119.520 119.070 0.050 0.000 2.384 267 H HA 0.150 4.705 4.556 -0.001 0.000 0.300 267 H C 1.615 177.040 175.328 0.163 0.000 1.057 267 H CA 1.087 57.210 56.048 0.125 0.000 1.370 267 H CB -0.081 29.731 29.762 0.082 0.000 1.417 267 H HN -0.013 nan 8.280 nan 0.000 0.527 268 L N -0.131 120.963 121.223 -0.215 0.000 2.728 268 L HA 0.295 4.634 4.340 -0.001 0.000 0.238 268 L C 1.393 178.025 176.870 -0.397 0.000 1.143 268 L CA 0.110 54.697 54.840 -0.421 0.000 0.937 268 L CB 0.007 41.784 42.059 -0.469 0.000 1.225 268 L HN 0.613 nan 8.230 nan 0.000 0.507 269 G N 1.089 109.745 108.800 -0.241 0.000 2.556 269 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.283 269 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.283 269 G C -0.174 174.491 174.900 -0.391 0.000 1.177 269 G CA -0.140 44.793 45.100 -0.279 0.000 0.978 269 G HN 0.058 nan 8.290 nan 0.000 0.554 270 F N 0.730 120.575 119.950 -0.175 0.000 2.443 270 F HA 0.490 5.017 4.527 -0.001 0.000 0.353 270 F C 1.023 176.714 175.800 -0.183 0.000 1.101 270 F CA -0.280 57.641 58.000 -0.130 0.000 1.226 270 F CB 1.603 40.532 39.000 -0.118 0.000 1.140 270 F HN 0.267 nan 8.300 nan 0.000 0.557 271 V N 5.772 125.693 119.914 0.011 0.000 2.368 271 V HA 0.224 4.344 4.120 -0.001 0.000 0.266 271 V C 0.327 176.433 176.094 0.020 0.000 1.045 271 V CA -0.463 61.801 62.300 -0.060 0.000 0.899 271 V CB 0.214 32.015 31.823 -0.036 0.000 1.006 271 V HN 0.529 nan 8.190 nan 0.000 0.470 272 L N 3.453 124.688 121.223 0.020 0.000 2.347 272 L HA 0.454 4.794 4.340 -0.001 0.000 0.268 272 L C 1.599 178.534 176.870 0.109 0.000 1.019 272 L CA -0.429 54.430 54.840 0.033 0.000 0.806 272 L CB 1.673 43.744 42.059 0.021 0.000 1.339 272 L HN 0.523 nan 8.230 nan 0.000 0.463 273 T N -0.625 113.950 114.554 0.035 0.000 2.770 273 T HA -0.116 4.233 4.350 -0.001 0.000 0.263 273 T C 0.620 175.383 174.700 0.106 0.000 1.039 273 T CA 0.775 62.890 62.100 0.026 0.000 1.142 273 T CB -0.080 68.741 68.868 -0.079 0.000 0.868 273 T HN 0.591 nan 8.240 nan 0.000 0.435 274 C N 3.341 122.703 119.300 0.103 0.000 2.347 274 C HA 0.376 4.836 4.460 -0.001 0.000 0.353 274 C C -1.389 173.704 174.990 0.172 0.000 1.273 274 C CA -2.202 56.888 59.018 0.120 0.000 1.861 274 C CB 0.774 28.565 27.740 0.084 0.000 2.420 274 C HN 0.294 nan 8.230 nan 0.000 0.542 275 P HA -0.140 nan 4.420 nan 0.000 0.221 275 P C 1.645 179.065 177.300 0.201 0.000 1.145 275 P CA 1.884 65.154 63.100 0.284 0.000 0.795 275 P CB 0.031 31.907 31.700 0.292 0.000 0.775 276 S N -1.068 114.644 115.700 0.020 0.000 2.469 276 S HA -0.136 4.334 4.470 -0.001 0.000 0.238 276 S C 1.304 176.060 174.600 0.260 0.000 0.998 276 S CA 1.203 59.412 58.200 0.015 0.000 0.957 276 S CB -1.351 61.713 63.200 -0.227 0.000 0.764 276 S HN 0.226 nan 8.310 nan 0.000 0.514 277 N N 0.481 119.271 118.700 0.149 0.000 2.273 277 N HA 0.395 5.135 4.740 -0.001 0.000 0.231 277 N C -0.592 174.920 175.510 0.004 0.000 1.134 277 N CA -0.273 52.836 53.050 0.098 0.000 0.856 277 N CB 0.325 38.854 38.487 0.070 0.000 1.068 277 N HN 0.357 nan 8.380 nan 0.000 0.510 278 L N -0.497 120.678 121.223 -0.080 0.000 2.475 278 L HA 0.364 4.704 4.340 -0.001 0.000 0.253 278 L C 1.636 178.247 176.870 -0.432 0.000 1.198 278 L CA 0.161 54.831 54.840 -0.282 0.000 0.814 278 L CB 0.405 42.221 42.059 -0.406 0.000 1.134 278 L HN 0.259 nan 8.230 nan 0.000 0.478 279 G N 0.357 108.808 108.800 -0.583 0.000 3.675 279 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.275 279 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.275 279 G C 0.795 175.387 174.900 -0.513 0.000 1.648 279 G CA 0.577 45.028 45.100 -1.081 0.000 1.093 279 G HN 0.750 nan 8.290 nan 0.000 0.617 280 T N -1.111 113.342 114.554 -0.168 0.000 3.039 280 T HA 0.428 4.778 4.350 -0.001 0.000 0.250 280 T C 2.768 177.497 174.700 0.048 0.000 1.052 280 T CA 1.876 64.050 62.100 0.123 0.000 1.125 280 T CB 0.124 69.103 68.868 0.184 0.000 0.908 280 T HN 2.676 nan 8.240 nan 0.000 0.473 281 G N 1.251 110.055 108.800 0.007 0.000 2.180 281 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.263 281 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.263 281 G C 0.153 175.073 174.900 0.033 0.000 0.989 281 G CA 0.310 45.416 45.100 0.009 0.000 0.692 281 G HN 0.741 nan 8.290 nan 0.000 0.526 282 V N -0.017 119.931 119.914 0.057 0.000 2.732 282 V HA 0.618 4.737 4.120 -0.001 0.000 0.297 282 V C 0.886 177.006 176.094 0.043 0.000 1.060 282 V CA -0.077 62.256 62.300 0.054 0.000 1.038 282 V CB 1.710 33.581 31.823 0.081 0.000 1.003 282 V HN 0.412 nan 8.190 nan 0.000 0.481 283 R N 2.849 123.359 120.500 0.017 0.000 2.625 283 R HA 0.419 4.758 4.340 -0.001 0.000 0.286 283 R C -1.202 175.097 176.300 -0.002 0.000 1.406 283 R CA -0.349 55.768 56.100 0.027 0.000 1.052 283 R CB 1.018 31.351 30.300 0.055 0.000 1.203 283 R HN 0.811 nan 8.270 nan 0.000 0.502 284 C N 3.793 123.092 119.300 -0.003 0.000 2.307 284 C HA 0.797 5.257 4.460 -0.001 0.000 0.340 284 C C -0.038 174.964 174.990 0.021 0.000 1.275 284 C CA 0.043 59.054 59.018 -0.011 0.000 1.811 284 C CB -0.022 27.709 27.740 -0.014 0.000 2.372 284 C HN 0.892 nan 8.230 nan 0.000 0.531 285 S N 4.857 120.580 115.700 0.040 0.000 2.638 285 S HA 0.852 5.322 4.470 -0.001 0.000 0.274 285 S C -0.868 173.796 174.600 0.107 0.000 1.157 285 S CA -0.320 57.924 58.200 0.074 0.000 0.826 285 S CB 1.185 64.445 63.200 0.100 0.000 1.139 285 S HN 1.816 nan 8.310 nan 0.000 0.474 286 V N -1.140 118.854 119.914 0.133 0.000 3.078 286 V HA 0.765 4.884 4.120 -0.001 0.000 0.311 286 V C -1.633 174.595 176.094 0.224 0.000 1.138 286 V CA -0.856 61.544 62.300 0.167 0.000 1.007 286 V CB 1.457 33.352 31.823 0.120 0.000 1.045 286 V HN 1.042 nan 8.190 nan 0.000 0.432 287 H N 1.707 120.819 119.070 0.071 0.000 2.595 287 H HA 0.887 5.442 4.556 -0.001 0.000 0.313 287 H C 0.108 175.498 175.328 0.102 0.000 1.023 287 H CA 0.767 56.861 56.048 0.077 0.000 1.218 287 H CB 1.425 31.212 29.762 0.042 0.000 1.403 287 H HN 1.257 nan 8.280 nan 0.000 0.477 288 A N 3.280 126.197 122.820 0.163 0.000 2.413 288 A HA 0.544 4.863 4.320 -0.001 0.000 0.307 288 A C -0.737 176.980 177.584 0.221 0.000 1.087 288 A CA -1.059 51.094 52.037 0.195 0.000 0.750 288 A CB 1.133 20.249 19.000 0.194 0.000 1.296 288 A HN 0.662 nan 8.150 nan 0.000 0.423 289 K N 1.679 122.211 120.400 0.220 0.000 2.250 289 K HA 0.468 4.788 4.320 -0.001 0.000 0.285 289 K C -1.194 175.558 176.600 0.253 0.000 1.097 289 K CA 0.318 56.729 56.287 0.207 0.000 0.913 289 K CB 0.329 32.896 32.500 0.111 0.000 1.179 289 K HN 0.506 nan 8.250 nan 0.000 0.462 290 L N 5.525 126.884 121.223 0.227 0.000 2.556 290 L HA 0.229 4.569 4.340 -0.001 0.000 0.243 290 L C -1.658 175.208 176.870 -0.007 0.000 1.331 290 L CA -1.366 53.513 54.840 0.065 0.000 0.927 290 L CB 1.061 43.050 42.059 -0.116 0.000 1.219 290 L HN 0.415 nan 8.230 nan 0.000 0.490 291 P HA -0.075 nan 4.420 nan 0.000 0.225 291 P C 0.553 177.755 177.300 -0.163 0.000 1.156 291 P CA 0.921 64.007 63.100 -0.023 0.000 0.787 291 P CB 0.342 32.022 31.700 -0.034 0.000 0.802 295 K N 0.691 121.030 120.400 -0.101 0.000 2.365 295 K HA 0.030 4.349 4.320 -0.001 0.000 0.197 295 K C -0.047 176.533 176.600 -0.034 0.000 1.042 295 K CA 0.552 56.810 56.287 -0.048 0.000 0.987 295 K CB 0.185 32.647 32.500 -0.063 0.000 0.779 295 K HN 0.455 nan 8.250 nan 0.000 0.484 296 D N 1.078 121.437 120.400 -0.068 0.000 2.317 296 D HA 0.009 4.648 4.640 -0.001 0.000 0.252 296 D C 0.453 176.764 176.300 0.018 0.000 1.174 296 D CA 0.091 54.068 54.000 -0.038 0.000 0.866 296 D CB 1.236 41.987 40.800 -0.081 0.000 1.127 296 D HN -0.255 nan 8.370 nan 0.000 0.467 297 K N 2.580 122.996 120.400 0.026 0.000 2.360 297 K HA -0.072 4.247 4.320 -0.001 0.000 0.201 297 K C 1.385 178.020 176.600 0.058 0.000 1.046 297 K CA 0.750 57.063 56.287 0.043 0.000 0.945 297 K CB -0.023 32.492 32.500 0.026 0.000 0.750 297 K HN 0.403 nan 8.250 nan 0.000 0.464 298 R N -0.731 119.804 120.500 0.057 0.000 2.335 298 R HA 0.079 4.419 4.340 -0.001 0.000 0.223 298 R C 1.257 177.640 176.300 0.138 0.000 0.940 298 R CA -0.225 55.914 56.100 0.066 0.000 1.086 298 R CB -0.122 30.200 30.300 0.037 0.000 1.073 298 R HN 0.043 nan 8.270 nan 0.000 0.504 299 F N 2.288 122.205 119.950 -0.055 0.000 2.031 299 F HA -0.196 4.331 4.527 -0.001 0.000 0.295 299 F C 2.229 177.992 175.800 -0.061 0.000 1.133 299 F CA 1.842 59.796 58.000 -0.078 0.000 1.188 299 F CB -0.480 38.446 39.000 -0.123 0.000 0.974 299 F HN -0.044 nan 8.300 nan 0.000 0.473 300 E N 0.512 120.670 120.200 -0.071 0.000 2.097 300 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 300 E C 2.256 178.804 176.600 -0.086 0.000 1.000 300 E CA 1.868 58.157 56.400 -0.185 0.000 0.804 300 E CB -0.500 29.128 29.700 -0.120 0.000 0.740 300 E HN 0.558 nan 8.360 nan 0.000 0.454 301 E N -0.393 119.797 120.200 -0.017 0.000 2.097 301 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 301 E C 2.100 178.705 176.600 0.007 0.000 1.000 301 E CA 1.540 57.938 56.400 -0.003 0.000 0.804 301 E CB -0.182 29.527 29.700 0.015 0.000 0.740 301 E HN 0.381 nan 8.360 nan 0.000 0.454 302 I N 0.087 120.684 120.570 0.045 0.000 2.353 302 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 302 I C 2.497 178.632 176.117 0.031 0.000 1.119 302 I CA 0.412 61.745 61.300 0.055 0.000 1.417 302 I CB -0.125 37.941 38.000 0.110 0.000 1.078 302 I HN 0.314 nan 8.210 nan 0.000 0.421 303 C N 0.375 119.674 119.300 -0.002 0.000 2.453 303 C HA -0.148 4.312 4.460 -0.001 0.000 0.277 303 C C 3.027 177.988 174.990 -0.050 0.000 1.262 303 C CA 1.623 60.611 59.018 -0.051 0.000 1.718 303 C CB -1.042 26.590 27.740 -0.179 0.000 2.031 303 C HN 0.497 nan 8.230 nan 0.000 0.480 304 T N 0.199 114.717 114.554 -0.060 0.000 2.788 304 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 304 T C 1.054 175.735 174.700 -0.030 0.000 1.044 304 T CA 0.983 63.052 62.100 -0.052 0.000 1.139 304 T CB -0.072 68.762 68.868 -0.056 0.000 0.867 304 T HN 0.542 nan 8.240 nan 0.000 0.454 308 L N 0.361 121.565 121.223 -0.032 0.000 2.303 308 L HA 0.583 4.922 4.340 -0.001 0.000 0.266 308 L C -0.057 176.771 176.870 -0.070 0.000 1.011 308 L CA -0.957 53.860 54.840 -0.038 0.000 0.818 308 L CB 2.158 44.201 42.059 -0.027 0.000 1.326 308 L HN -0.052 nan 8.230 nan 0.000 0.435 309 Q N 1.762 121.519 119.800 -0.072 0.000 2.337 309 Q HA 0.447 4.787 4.340 -0.001 0.000 0.270 309 Q C -1.586 174.346 176.000 -0.114 0.000 1.043 309 Q CA -0.919 54.824 55.803 -0.100 0.000 0.794 309 Q CB 2.206 30.902 28.738 -0.069 0.000 1.281 309 Q HN 0.561 nan 8.270 nan 0.000 0.446 310 K N 2.373 122.658 120.400 -0.192 0.000 2.221 310 K HA 0.635 4.955 4.320 -0.001 0.000 0.258 310 K C -1.104 175.451 176.600 -0.075 0.000 0.944 310 K CA -0.633 55.549 56.287 -0.174 0.000 0.823 310 K CB 2.037 34.245 32.500 -0.487 0.000 1.113 310 K HN 0.468 nan 8.250 nan 0.000 0.431 311 R N 1.707 122.208 120.500 0.003 0.000 2.628 311 R HA 0.515 4.854 4.340 -0.001 0.000 0.288 311 R C -0.165 176.071 176.300 -0.107 0.000 0.980 311 R CA -1.013 55.071 56.100 -0.026 0.000 0.891 311 R CB 2.280 32.547 30.300 -0.054 0.000 1.188 311 R HN 0.926 nan 8.270 nan 0.000 0.450 312 G N 0.527 109.211 108.800 -0.194 0.000 2.695 312 G HA2 0.349 4.309 3.960 -0.001 0.000 0.213 312 G HA3 0.349 4.309 3.960 -0.001 0.000 0.213 312 G C -0.067 174.661 174.900 -0.287 0.000 1.406 312 G CA -0.295 44.487 45.100 -0.529 0.000 1.049 312 G HN 0.553 nan 8.290 nan 0.000 0.573 321 V N 3.063 122.922 119.914 -0.093 0.000 2.470 321 V HA 0.528 4.648 4.120 -0.001 0.000 0.276 321 V C 1.760 177.835 176.094 -0.031 0.000 1.040 321 V CA 1.397 63.669 62.300 -0.046 0.000 1.008 321 V CB 0.011 31.811 31.823 -0.037 0.000 0.990 321 V HN 1.841 nan 8.190 nan 0.000 0.477 322 G N 4.131 112.927 108.800 -0.007 0.000 2.212 322 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.266 322 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.266 322 G C 1.125 176.044 174.900 0.031 0.000 0.978 322 G CA 0.355 45.460 45.100 0.008 0.000 0.632 322 G HN 2.284 nan 8.290 nan 0.000 0.537 323 G N -2.018 106.806 108.800 0.041 0.000 2.137 323 G HA2 0.034 3.993 3.960 -0.001 0.000 0.237 323 G HA3 0.034 3.993 3.960 -0.001 0.000 0.237 323 G C 0.280 175.288 174.900 0.181 0.000 1.002 323 G CA 0.564 45.749 45.100 0.142 0.000 0.702 323 G HN 1.670 nan 8.290 nan 0.000 0.515 324 V N 0.640 120.559 119.914 0.008 0.000 2.432 324 V HA 0.541 4.661 4.120 -0.001 0.000 0.271 324 V C 0.076 176.027 176.094 -0.238 0.000 1.046 324 V CA -0.376 61.918 62.300 -0.010 0.000 0.945 324 V CB 0.534 32.358 31.823 0.002 0.000 0.992 324 V HN 0.258 nan 8.190 nan 0.000 0.471 325 Y N 2.033 122.313 120.300 -0.033 0.000 2.393 325 Y HA 0.405 4.955 4.550 -0.001 0.000 0.341 325 Y C 0.142 175.923 175.900 -0.200 0.000 0.988 325 Y CA -0.921 57.147 58.100 -0.055 0.000 1.078 325 Y CB 1.773 40.308 38.460 0.125 0.000 1.203 325 Y HN 0.649 nan 8.280 nan 0.000 0.453 326 D N 3.524 123.814 120.400 -0.183 0.000 2.365 326 D HA 0.273 4.912 4.640 -0.001 0.000 0.237 326 D C -0.990 175.291 176.300 -0.031 0.000 1.190 326 D CA -0.103 53.755 54.000 -0.236 0.000 0.867 326 D CB 0.391 41.058 40.800 -0.222 0.000 1.050 326 D HN 0.215 nan 8.370 nan 0.000 0.491 327 I N 3.567 124.149 120.570 0.019 0.000 2.321 327 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 327 I C 0.251 176.387 176.117 0.031 0.000 0.998 327 I CA -0.587 60.731 61.300 0.031 0.000 1.227 327 I CB 0.527 38.567 38.000 0.067 0.000 1.368 327 I HN 0.408 nan 8.210 nan 0.000 0.466 328 S N 4.417 120.123 115.700 0.012 0.000 2.595 328 S HA 0.544 5.013 4.470 -0.001 0.000 0.281 328 S C -0.616 173.988 174.600 0.007 0.000 1.117 328 S CA -1.129 57.083 58.200 0.019 0.000 0.873 328 S CB 1.738 64.954 63.200 0.028 0.000 1.108 328 S HN 0.665 nan 8.310 nan 0.000 0.477 329 N N 0.518 119.226 118.700 0.013 0.000 2.513 329 N HA 0.231 4.970 4.740 -0.001 0.000 0.268 329 N C 0.477 175.993 175.510 0.010 0.000 1.180 329 N CA -0.844 52.212 53.050 0.010 0.000 0.948 329 N CB 0.430 38.927 38.487 0.017 0.000 1.083 329 N HN 0.387 nan 8.380 nan 0.000 0.455 330 L N 0.797 122.019 121.223 -0.003 0.000 2.127 330 L HA 0.158 4.497 4.340 -0.001 0.000 0.203 330 L C 0.088 176.958 176.870 0.001 0.000 1.080 330 L CA 1.373 56.203 54.840 -0.018 0.000 0.768 330 L CB -0.618 41.415 42.059 -0.043 0.000 0.924 330 L HN 0.715 nan 8.230 nan 0.000 0.444 331 D N -1.134 119.281 120.400 0.024 0.000 2.312 331 D HA 0.286 4.925 4.640 -0.001 0.000 0.248 331 D C 0.705 177.060 176.300 0.092 0.000 1.086 331 D CA -0.125 53.913 54.000 0.063 0.000 0.948 331 D CB 1.474 42.312 40.800 0.062 0.000 1.162 331 D HN 0.049 nan 8.370 nan 0.000 0.446 332 R N -0.465 120.109 120.500 0.123 0.000 2.729 332 R HA 0.143 4.483 4.340 -0.001 0.000 0.215 332 R C -0.472 175.804 176.300 -0.041 0.000 0.970 332 R CA -0.308 55.838 56.100 0.077 0.000 1.196 332 R CB 0.612 30.974 30.300 0.104 0.000 1.670 332 R HN 0.176 nan 8.270 nan 0.000 0.575 333 L N 0.089 121.222 121.223 -0.150 0.000 2.333 333 L HA 0.615 4.955 4.340 -0.001 0.000 0.280 333 L C 0.520 177.273 176.870 -0.195 0.000 1.004 333 L CA 0.702 55.264 54.840 -0.464 0.000 0.820 333 L CB 1.713 43.095 42.059 -1.128 0.000 1.247 333 L HN 0.355 nan 8.230 nan 0.000 0.416 334 G N 2.561 111.441 108.800 0.133 0.000 2.259 334 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 334 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 334 G C 0.031 175.027 174.900 0.160 0.000 1.001 334 G CA 0.146 45.419 45.100 0.289 0.000 0.627 334 G HN 1.075 nan 8.290 nan 0.000 0.501 335 S N -0.007 115.771 115.700 0.130 0.000 2.638 335 S HA 0.846 5.315 4.470 -0.001 0.000 0.302 335 S C 0.116 174.745 174.600 0.048 0.000 1.096 335 S CA 0.422 58.658 58.200 0.060 0.000 0.953 335 S CB 2.073 65.316 63.200 0.072 0.000 1.107 335 S HN 1.717 nan 8.310 nan 0.000 0.503 336 S N 0.121 115.827 115.700 0.011 0.000 2.681 336 S HA 0.393 4.863 4.470 -0.001 0.000 0.270 336 S C 0.579 175.247 174.600 0.113 0.000 1.209 336 S CA -0.424 57.803 58.200 0.046 0.000 0.988 336 S CB 0.407 63.618 63.200 0.018 0.000 1.006 336 S HN 0.709 nan 8.310 nan 0.000 0.558 337 E N 0.355 120.664 120.200 0.181 0.000 2.110 337 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 337 E C 1.908 178.529 176.600 0.036 0.000 0.988 337 E CA 1.058 57.586 56.400 0.213 0.000 0.804 337 E CB -0.592 29.365 29.700 0.429 0.000 0.745 337 E HN 0.469 nan 8.360 nan 0.000 0.458 338 V N 1.014 120.915 119.914 -0.022 0.000 2.343 338 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 338 V C 1.819 177.833 176.094 -0.133 0.000 1.051 338 V CA 1.975 64.166 62.300 -0.181 0.000 1.036 338 V CB -0.371 31.395 31.823 -0.094 0.000 0.654 338 V HN 0.277 nan 8.190 nan 0.000 0.451 339 E N -0.611 119.559 120.200 -0.051 0.000 2.208 339 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 339 E C 2.276 178.859 176.600 -0.028 0.000 0.988 339 E CA 0.890 57.270 56.400 -0.033 0.000 0.828 339 E CB -0.075 29.622 29.700 -0.006 0.000 0.763 339 E HN 0.654 nan 8.360 nan 0.000 0.478 340 Q N 0.122 119.913 119.800 -0.014 0.000 2.083 340 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 340 Q C 2.321 178.302 176.000 -0.031 0.000 0.969 340 Q CA 1.054 56.856 55.803 -0.001 0.000 0.838 340 Q CB 0.161 28.920 28.738 0.035 0.000 0.900 340 Q HN 0.115 nan 8.270 nan 0.000 0.436 341 V N 1.640 121.506 119.914 -0.080 0.000 2.295 341 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 341 V C 1.723 177.760 176.094 -0.095 0.000 1.049 341 V CA 1.749 63.983 62.300 -0.111 0.000 1.024 341 V CB -0.539 31.125 31.823 -0.264 0.000 0.648 341 V HN 0.398 nan 8.190 nan 0.000 0.447 342 N N -0.646 117.987 118.700 -0.112 0.000 2.223 342 N HA -0.166 4.574 4.740 -0.001 0.000 0.185 342 N C 1.835 177.320 175.510 -0.042 0.000 1.016 342 N CA 1.586 54.590 53.050 -0.077 0.000 0.863 342 N CB -0.766 37.673 38.487 -0.079 0.000 0.983 342 N HN 0.594 nan 8.380 nan 0.000 0.429 343 C N 0.214 119.493 119.300 -0.034 0.000 2.429 343 C HA 0.007 4.467 4.460 -0.001 0.000 0.277 343 C C 2.622 177.606 174.990 -0.011 0.000 1.262 343 C CA 0.491 59.499 59.018 -0.017 0.000 1.733 343 C CB -0.915 26.820 27.740 -0.009 0.000 2.010 343 C HN 0.198 nan 8.230 nan 0.000 0.483 344 V N 1.498 121.405 119.914 -0.012 0.000 2.453 344 V HA -0.151 3.968 4.120 -0.001 0.000 0.247 344 V C 2.334 178.430 176.094 0.003 0.000 1.048 344 V CA 2.058 64.358 62.300 -0.000 0.000 1.049 344 V CB -0.578 31.247 31.823 0.003 0.000 0.672 344 V HN 0.544 nan 8.190 nan 0.000 0.457 345 I N 0.824 121.389 120.570 -0.008 0.000 2.133 345 I HA -0.203 3.967 4.170 -0.001 0.000 0.238 345 I C 2.652 178.767 176.117 -0.004 0.000 1.074 345 I CA 1.917 63.215 61.300 -0.004 0.000 1.342 345 I CB -0.777 37.213 38.000 -0.016 0.000 1.053 345 I HN 0.368 nan 8.210 nan 0.000 0.404 346 K N 2.026 122.420 120.400 -0.010 0.000 2.217 346 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 346 K C 1.859 178.455 176.600 -0.007 0.000 1.051 346 K CA 1.682 57.962 56.287 -0.010 0.000 0.952 346 K CB -0.474 32.018 32.500 -0.013 0.000 0.736 346 K HN 0.316 nan 8.250 nan 0.000 0.453 347 G N 1.200 109.999 108.800 -0.002 0.000 2.408 347 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.215 347 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.215 347 G C 1.518 176.425 174.900 0.012 0.000 1.156 347 G CA 0.432 45.535 45.100 0.004 0.000 0.793 347 G HN 0.156 nan 8.290 nan 0.000 0.535 348 V N 0.258 120.181 119.914 0.015 0.000 2.759 348 V HA -0.040 4.080 4.120 -0.001 0.000 0.256 348 V C 2.639 178.732 176.094 -0.002 0.000 1.080 348 V CA 1.759 64.074 62.300 0.024 0.000 1.101 348 V CB -0.124 31.721 31.823 0.036 0.000 0.698 348 V HN 0.325 nan 8.190 nan 0.000 0.477 349 K N -0.571 119.821 120.400 -0.013 0.000 2.167 349 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 349 K C 1.973 178.540 176.600 -0.055 0.000 1.052 349 K CA 0.777 57.043 56.287 -0.035 0.000 0.956 349 K CB 0.065 32.550 32.500 -0.024 0.000 0.735 349 K HN 0.308 nan 8.250 nan 0.000 0.451 350 V N 1.453 121.344 119.914 -0.038 0.000 2.548 350 V HA -0.200 3.919 4.120 -0.001 0.000 0.249 350 V C 2.023 178.080 176.094 -0.062 0.000 1.055 350 V CA 1.331 63.605 62.300 -0.044 0.000 1.065 350 V CB -0.260 31.549 31.823 -0.024 0.000 0.681 350 V HN 0.285 nan 8.190 nan 0.000 0.462 351 L N -0.708 120.486 121.223 -0.048 0.000 2.017 351 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 351 L C 2.325 179.107 176.870 -0.148 0.000 1.073 351 L CA 1.727 56.528 54.840 -0.066 0.000 0.745 351 L CB -0.485 41.578 42.059 0.006 0.000 0.894 351 L HN 0.240 nan 8.230 nan 0.000 0.432 352 I N -0.838 119.622 120.570 -0.184 0.000 2.226 352 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 352 I C 1.524 177.438 176.117 -0.340 0.000 1.100 352 I CA 0.429 61.504 61.300 -0.375 0.000 1.374 352 I CB -0.107 37.664 38.000 -0.383 0.000 1.057 352 I HN 0.201 nan 8.210 nan 0.000 0.413 356 K N 1.006 121.296 120.400 -0.183 0.000 2.147 356 K HA -0.008 4.312 4.320 -0.001 0.000 0.205 356 K C 1.628 178.154 176.600 -0.124 0.000 1.049 356 K CA 1.277 57.492 56.287 -0.120 0.000 0.936 356 K CB 0.133 32.563 32.500 -0.118 0.000 0.722 356 K HN -0.029 nan 8.250 nan 0.000 0.446 357 K N 0.624 120.944 120.400 -0.134 0.000 2.031 357 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 357 K C 2.085 178.590 176.600 -0.160 0.000 1.049 357 K CA 1.001 57.217 56.287 -0.119 0.000 0.939 357 K CB -0.203 32.238 32.500 -0.098 0.000 0.717 357 K HN 0.176 nan 8.250 nan 0.000 0.438 358 L N 0.943 122.035 121.223 -0.218 0.000 2.131 358 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 358 L C 2.333 178.838 176.870 -0.608 0.000 1.092 358 L CA 1.160 55.810 54.840 -0.317 0.000 0.759 358 L CB -0.329 41.573 42.059 -0.260 0.000 0.903 358 L HN 0.244 nan 8.230 nan 0.000 0.435 359 E N -0.067 119.755 120.200 -0.630 0.000 2.077 359 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 359 E C 1.785 178.256 176.600 -0.216 0.000 0.989 359 E CA 0.835 56.938 56.400 -0.496 0.000 0.800 359 E CB 0.212 29.801 29.700 -0.186 0.000 0.746 359 E HN 0.179 nan 8.360 nan 0.000 0.452 360 K N -0.524 119.781 120.400 -0.158 0.000 2.525 360 K HA 0.023 4.342 4.320 -0.001 0.000 0.192 360 K C 0.843 177.399 176.600 -0.073 0.000 1.029 360 K CA 0.761 56.996 56.287 -0.086 0.000 1.029 360 K CB 0.320 32.779 32.500 -0.067 0.000 0.814 360 K HN 0.286 nan 8.250 nan 0.000 0.503 361 G N 2.005 110.747 108.800 -0.096 0.000 2.198 361 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 361 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 361 G C -0.301 174.569 174.900 -0.050 0.000 1.042 361 G CA 0.288 45.355 45.100 -0.056 0.000 0.791 361 G HN 0.401 nan 8.290 nan 0.000 0.502 362 E N -0.534 119.626 120.200 -0.067 0.000 2.264 362 E HA 0.625 4.975 4.350 -0.001 0.000 0.260 362 E C 0.085 176.653 176.600 -0.052 0.000 0.961 362 E CA -0.553 55.815 56.400 -0.053 0.000 0.834 362 E CB 1.409 31.077 29.700 -0.055 0.000 1.230 362 E HN 0.133 nan 8.360 nan 0.000 0.412 363 S N 1.016 116.691 115.700 -0.041 0.000 2.565 363 S HA 0.159 4.628 4.470 -0.001 0.000 0.274 363 S C 0.799 175.373 174.600 -0.043 0.000 1.309 363 S CA -0.570 57.608 58.200 -0.036 0.000 1.043 363 S CB 0.294 63.478 63.200 -0.027 0.000 0.939 363 S HN 0.527 nan 8.310 nan 0.000 0.504 364 I N 0.972 121.516 120.570 -0.042 0.000 4.154 364 I HA 0.313 4.482 4.170 -0.001 0.000 0.334 364 I C 0.492 176.589 176.117 -0.033 0.000 1.371 364 I CA 0.097 61.369 61.300 -0.046 0.000 1.110 364 I CB -0.750 37.216 38.000 -0.058 0.000 1.085 364 I HN 0.395 nan 8.210 nan 0.000 0.398 365 D N 2.557 122.941 120.400 -0.026 0.000 2.190 365 D HA -0.188 4.451 4.640 -0.001 0.000 0.200 365 D C 1.359 177.649 176.300 -0.017 0.000 0.992 365 D CA 1.490 55.479 54.000 -0.019 0.000 0.854 365 D CB 0.075 40.865 40.800 -0.015 0.000 0.936 365 D HN 0.466 nan 8.370 nan 0.000 0.462 366 D N -0.491 119.897 120.400 -0.019 0.000 2.350 366 D HA 0.062 4.701 4.640 -0.001 0.000 0.213 366 D C 2.046 178.335 176.300 -0.018 0.000 1.031 366 D CA 0.018 54.008 54.000 -0.017 0.000 0.861 366 D CB 0.574 41.364 40.800 -0.017 0.000 0.926 366 D HN 0.260 nan 8.370 nan 0.000 0.520 367 L N 0.502 121.711 121.223 -0.022 0.000 2.307 367 L HA 0.046 4.386 4.340 -0.001 0.000 0.211 367 L C 0.773 177.632 176.870 -0.018 0.000 1.099 367 L CA 0.133 54.958 54.840 -0.024 0.000 0.816 367 L CB 0.201 42.240 42.059 -0.034 0.000 0.952 367 L HN -0.229 nan 8.230 nan 0.000 0.455 368 V N 3.083 122.988 119.914 -0.015 0.000 2.539 368 V HA -0.023 4.097 4.120 -0.001 0.000 0.300 368 V C -1.491 174.600 176.094 -0.005 0.000 1.019 368 V CA -1.044 61.252 62.300 -0.008 0.000 1.160 368 V CB -0.522 31.298 31.823 -0.005 0.000 0.901 368 V HN 0.174 nan 8.190 nan 0.000 0.481 369 P HA 0.128 nan 4.420 nan 0.000 0.268 369 P C -0.167 177.133 177.300 -0.001 0.000 1.208 369 P CA -0.138 62.962 63.100 -0.001 0.000 0.777 369 P CB 0.844 32.545 31.700 0.001 0.000 0.875 370 K N 0.000 120.399 120.400 -0.001 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 370 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 370 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543