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 1is9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGVPFNTKYP YGPTSIAXXX XXVTAMLKAE WEDWKSKRIT SNGAGGYKRV DATA SEQUENCE QRDASTNYDT VSEGMGYGLL LAVCFNEQAL FDDLYRYVKS HFNGNGLMHW DATA SEQUENCE HIDANNNVTS HDGGDGAATD ADEDIALALI FADKQWGSSG AINYGQEART DATA SEQUENCE LINNLYNHCV EHGSYVLKPG DRWGGSSVTN PSYFAPAWYK VYAQYTGDTR DATA SEQUENCE WNQVADKCYQ IVEEVKKYNN GTGLVPDWCT ASGTPASGQS YDYKYDATRY DATA SEQUENCE GWRTAVDYSW FGDQRAKANC DMLTKFFARD GAKGIVDGYT IQGSKISNNH DATA SEQUENCE NASFIGPVAA ASMTGYDLNF AKELYRETVA VKDSEYYGYY GNSLRLLTLL DATA SEQUENCE YITGNFPNPL SDL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.392 177.584 -0.320 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 G N -0.405 107.998 108.800 -0.662 0.000 2.645 2 G HA2 0.224 4.180 3.960 -0.007 0.000 0.239 2 G HA3 0.224 4.180 3.960 -0.007 0.000 0.239 2 G C 0.200 174.368 174.900 -1.220 0.000 1.331 2 G CA -0.210 44.162 45.100 -1.214 0.000 0.890 2 G HN 2.085 nan 8.290 nan 0.000 0.572 3 V N 3.327 122.656 119.914 -0.975 0.000 2.872 3 V HA 0.230 4.346 4.120 -0.007 0.000 0.302 3 V C -0.707 175.191 176.094 -0.326 0.000 1.166 3 V CA 0.559 62.517 62.300 -0.570 0.000 1.298 3 V CB 0.324 31.804 31.823 -0.572 0.000 0.894 3 V HN 0.853 nan 8.190 nan 0.000 0.509 4 P HA 0.021 nan 4.420 nan 0.000 0.262 4 P C 0.366 177.554 177.300 -0.188 0.000 1.199 4 P CA 0.292 63.302 63.100 -0.151 0.000 0.763 4 P CB 0.274 31.934 31.700 -0.066 0.000 0.790 5 F N 2.143 122.017 119.950 -0.128 0.000 2.234 5 F HA -0.116 4.408 4.527 -0.007 0.000 0.299 5 F C 1.475 177.199 175.800 -0.127 0.000 1.087 5 F CA 1.286 59.208 58.000 -0.129 0.000 1.340 5 F CB -0.778 38.141 39.000 -0.136 0.000 1.031 5 F HN 0.374 nan 8.300 nan 0.000 0.500 6 N N -1.175 117.549 118.700 0.041 0.000 2.741 6 N HA -0.182 4.554 4.740 -0.007 0.000 0.251 6 N C -0.175 175.298 175.510 -0.062 0.000 1.112 6 N CA 0.501 53.533 53.050 -0.029 0.000 0.750 6 N CB -1.700 36.764 38.487 -0.038 0.000 1.119 6 N HN 0.352 nan 8.380 nan 0.000 0.561 7 T N -1.890 112.616 114.554 -0.081 0.000 2.874 7 T HA 0.509 4.855 4.350 -0.007 0.000 0.281 7 T C 0.035 174.585 174.700 -0.250 0.000 0.994 7 T CA -0.571 61.433 62.100 -0.161 0.000 1.015 7 T CB 2.104 70.853 68.868 -0.197 0.000 1.028 7 T HN 0.043 nan 8.240 nan 0.000 0.523 8 K N 1.226 121.483 120.400 -0.239 0.000 2.323 8 K HA 0.364 4.680 4.320 -0.007 0.000 0.259 8 K C -1.083 175.389 176.600 -0.215 0.000 0.947 8 K CA -0.741 55.399 56.287 -0.245 0.000 0.819 8 K CB 1.139 33.546 32.500 -0.155 0.000 1.109 8 K HN 0.503 nan 8.250 nan 0.000 0.429 9 Y N 2.988 123.241 120.300 -0.077 0.000 2.597 9 Y HA -0.025 4.521 4.550 -0.007 0.000 0.336 9 Y C -0.976 174.840 175.900 -0.141 0.000 1.216 9 Y CA -1.537 56.524 58.100 -0.064 0.000 1.463 9 Y CB -0.035 38.449 38.460 0.039 0.000 1.303 9 Y HN 0.536 nan 8.280 nan 0.000 0.576 10 P HA -0.086 nan 4.420 nan 0.000 0.229 10 P C -0.914 175.968 177.300 -0.696 0.000 1.160 10 P CA 1.326 64.200 63.100 -0.377 0.000 0.777 10 P CB 0.316 31.756 31.700 -0.432 0.000 0.814 11 Y N -0.935 119.301 120.300 -0.106 0.000 2.524 11 Y HA 0.526 5.072 4.550 -0.007 0.000 0.347 11 Y C 1.170 176.974 175.900 -0.161 0.000 1.005 11 Y CA -0.274 57.681 58.100 -0.241 0.000 1.025 11 Y CB 1.664 39.759 38.460 -0.609 0.000 1.275 11 Y HN 0.084 nan 8.280 nan 0.000 0.460 12 G N 2.010 110.887 108.800 0.128 0.000 2.750 12 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.228 12 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.228 12 G C -2.889 172.117 174.900 0.177 0.000 1.367 12 G CA -1.129 44.135 45.100 0.275 0.000 0.871 12 G HN 0.545 nan 8.290 nan 0.000 0.560 13 P HA 0.299 nan 4.420 nan 0.000 0.271 13 P C 0.860 178.250 177.300 0.151 0.000 1.218 13 P CA 0.320 63.484 63.100 0.107 0.000 0.780 13 P CB 0.827 32.568 31.700 0.068 0.000 0.901 14 T N -0.378 114.209 114.554 0.054 0.000 2.857 14 T HA 0.013 4.359 4.350 -0.007 0.000 0.266 14 T C 0.873 175.535 174.700 -0.063 0.000 1.048 14 T CA 1.248 63.325 62.100 -0.038 0.000 1.139 14 T CB -0.077 68.732 68.868 -0.098 0.000 0.874 14 T HN 0.612 nan 8.240 nan 0.000 0.455 15 S N -0.650 115.022 115.700 -0.047 0.000 2.543 15 S HA 0.429 4.895 4.470 -0.007 0.000 0.274 15 S C -0.399 174.132 174.600 -0.114 0.000 1.149 15 S CA -0.879 57.267 58.200 -0.091 0.000 0.866 15 S CB 0.911 64.031 63.200 -0.134 0.000 1.111 15 S HN 0.340 nan 8.310 nan 0.000 0.457 16 I N 1.259 121.729 120.570 -0.165 0.000 3.974 16 I HA 0.645 4.811 4.170 -0.007 0.000 0.334 16 I C 0.784 176.655 176.117 -0.410 0.000 1.437 16 I CA -0.610 60.585 61.300 -0.175 0.000 1.113 16 I CB -0.013 37.943 38.000 -0.074 0.000 1.063 16 I HN 0.509 nan 8.210 nan 0.000 0.400 24 T N 1.453 116.050 114.554 0.072 0.000 2.684 24 T HA -0.163 4.183 4.350 -0.007 0.000 0.267 24 T C 1.925 176.692 174.700 0.111 0.000 1.036 24 T CA 2.333 64.482 62.100 0.081 0.000 1.148 24 T CB -0.323 68.571 68.868 0.043 0.000 0.863 24 T HN 0.661 nan 8.240 nan 0.000 0.436 25 A N 1.803 124.676 122.820 0.088 0.000 1.902 25 A HA -0.032 4.284 4.320 -0.007 0.000 0.217 25 A C 2.297 179.942 177.584 0.102 0.000 1.181 25 A CA 1.538 53.628 52.037 0.088 0.000 0.623 25 A CB -0.656 18.383 19.000 0.065 0.000 0.818 25 A HN 0.400 nan 8.150 nan 0.000 0.443 26 M N -0.125 119.537 119.600 0.103 0.000 2.086 26 M HA -0.089 4.387 4.480 -0.007 0.000 0.261 26 M C 1.989 178.369 176.300 0.133 0.000 1.067 26 M CA 1.710 57.072 55.300 0.104 0.000 1.116 26 M CB -0.827 31.835 32.600 0.104 0.000 1.348 26 M HN 0.431 nan 8.290 nan 0.000 0.407 27 L N 0.113 121.446 121.223 0.183 0.000 2.046 27 L HA -0.262 4.074 4.340 -0.007 0.000 0.208 27 L C 2.478 179.525 176.870 0.295 0.000 1.077 27 L CA 1.460 56.470 54.840 0.283 0.000 0.747 27 L CB -0.659 41.612 42.059 0.354 0.000 0.896 27 L HN 0.299 nan 8.230 nan 0.000 0.432 28 K N -0.103 120.465 120.400 0.280 0.000 2.097 28 K HA -0.132 4.184 4.320 -0.007 0.000 0.206 28 K C 2.219 178.883 176.600 0.106 0.000 1.049 28 K CA 1.297 57.714 56.287 0.216 0.000 0.933 28 K CB -0.238 32.395 32.500 0.222 0.000 0.717 28 K HN 0.292 nan 8.250 nan 0.000 0.442 29 A N 1.562 124.435 122.820 0.090 0.000 1.898 29 A HA -0.158 4.158 4.320 -0.007 0.000 0.216 29 A C 1.890 179.489 177.584 0.025 0.000 1.181 29 A CA 1.327 53.391 52.037 0.046 0.000 0.620 29 A CB -0.196 18.832 19.000 0.047 0.000 0.819 29 A HN 0.132 nan 8.150 nan 0.000 0.442 30 E N -0.777 119.454 120.200 0.052 0.000 2.106 30 E HA -0.169 4.177 4.350 -0.007 0.000 0.192 30 E C 1.814 178.441 176.600 0.046 0.000 0.984 30 E CA 0.780 57.213 56.400 0.055 0.000 0.806 30 E CB -0.483 29.262 29.700 0.075 0.000 0.750 30 E HN 0.911 nan 8.360 nan 0.000 0.458 31 W N 2.010 123.143 121.300 -0.278 0.000 2.379 31 W HA -0.170 4.486 4.660 -0.006 0.000 0.307 31 W C 1.325 177.741 176.519 -0.172 0.000 1.200 31 W CA 1.074 58.134 57.345 -0.474 0.000 1.297 31 W CB 0.164 28.754 29.460 -1.450 0.000 1.140 31 W HN -0.022 nan 8.180 nan 0.000 0.507 32 E N 0.768 120.753 120.200 -0.359 0.000 2.118 32 E HA -0.251 4.095 4.350 -0.007 0.000 0.195 32 E C 1.499 177.929 176.600 -0.283 0.000 0.992 32 E CA 1.981 58.151 56.400 -0.383 0.000 0.804 32 E CB -0.768 28.839 29.700 -0.154 0.000 0.741 32 E HN 0.418 nan 8.360 nan 0.000 0.458 33 D N -0.441 119.871 120.400 -0.147 0.000 2.097 33 D HA -0.162 4.474 4.640 -0.007 0.000 0.197 33 D C 1.797 178.049 176.300 -0.081 0.000 0.984 33 D CA 1.117 55.066 54.000 -0.085 0.000 0.826 33 D CB -0.234 40.556 40.800 -0.017 0.000 0.973 33 D HN 0.197 nan 8.370 nan 0.000 0.460 34 W N 1.592 122.748 121.300 -0.240 0.000 2.355 34 W HA -0.132 4.524 4.660 -0.007 0.000 0.309 34 W C 2.349 178.679 176.519 -0.314 0.000 1.206 34 W CA 1.799 59.023 57.345 -0.202 0.000 1.284 34 W CB -0.182 29.210 29.460 -0.112 0.000 1.145 34 W HN -0.135 nan 8.180 nan 0.000 0.502 35 K N -0.151 120.070 120.400 -0.299 0.000 2.032 35 K HA -0.245 4.071 4.320 -0.007 0.000 0.209 35 K C 2.359 178.755 176.600 -0.340 0.000 1.048 35 K CA 1.873 57.882 56.287 -0.462 0.000 0.927 35 K CB -0.717 31.255 32.500 -0.880 0.000 0.712 35 K HN 0.131 nan 8.250 nan 0.000 0.441 36 S N 0.377 115.903 115.700 -0.289 0.000 2.356 36 S HA -0.136 4.330 4.470 -0.007 0.000 0.223 36 S C 1.715 176.189 174.600 -0.211 0.000 1.032 36 S CA 1.579 59.654 58.200 -0.208 0.000 1.005 36 S CB -0.046 63.058 63.200 -0.159 0.000 0.867 36 S HN 0.345 nan 8.310 nan 0.000 0.449 37 K N -0.128 120.125 120.400 -0.244 0.000 2.116 37 K HA 0.148 4.464 4.320 -0.007 0.000 0.203 37 K C 2.424 178.845 176.600 -0.299 0.000 1.052 37 K CA 0.734 56.882 56.287 -0.231 0.000 0.952 37 K CB -0.010 32.370 32.500 -0.200 0.000 0.729 37 K HN 0.179 nan 8.250 nan 0.000 0.446 38 R N 0.089 120.284 120.500 -0.509 0.000 2.237 38 R HA 0.164 4.500 4.340 -0.007 0.000 0.195 38 R C 0.457 176.516 176.300 -0.401 0.000 0.956 38 R CA 0.283 56.025 56.100 -0.597 0.000 1.029 38 R CB 0.360 29.809 30.300 -1.418 0.000 0.972 38 R HN 0.087 nan 8.270 nan 0.000 0.493 39 I N 1.367 121.747 120.570 -0.318 0.000 2.365 39 I HA 0.213 4.379 4.170 -0.007 0.000 0.291 39 I C 0.402 176.435 176.117 -0.140 0.000 1.004 39 I CA 0.036 61.237 61.300 -0.164 0.000 1.311 39 I CB 1.451 39.404 38.000 -0.079 0.000 1.401 39 I HN -0.145 nan 8.210 nan 0.000 0.491 40 T N 2.755 117.237 114.554 -0.120 0.000 2.894 40 T HA 0.309 4.655 4.350 -0.007 0.000 0.309 40 T C 0.725 175.374 174.700 -0.084 0.000 1.208 40 T CA -0.233 61.801 62.100 -0.110 0.000 1.016 40 T CB 1.357 70.144 68.868 -0.135 0.000 1.192 40 T HN 0.672 nan 8.240 nan 0.000 0.491 41 S N 2.341 118.004 115.700 -0.063 0.000 2.503 41 S HA 0.171 4.637 4.470 -0.007 0.000 0.217 41 S C 0.536 175.106 174.600 -0.048 0.000 0.999 41 S CA -0.189 57.987 58.200 -0.040 0.000 0.914 41 S CB -0.598 62.585 63.200 -0.027 0.000 0.782 41 S HN 0.730 nan 8.310 nan 0.000 0.520 42 N N 1.982 120.641 118.700 -0.067 0.000 2.468 42 N HA 0.429 5.165 4.740 -0.007 0.000 0.265 42 N C 0.837 176.322 175.510 -0.041 0.000 1.199 42 N CA 0.579 53.592 53.050 -0.062 0.000 0.928 42 N CB 0.319 38.754 38.487 -0.087 0.000 1.059 42 N HN 0.456 nan 8.380 nan 0.000 0.467 43 G N 1.412 110.205 108.800 -0.012 0.000 2.160 43 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.251 43 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.251 43 G C 0.527 175.501 174.900 0.124 0.000 1.008 43 G CA 0.293 45.414 45.100 0.036 0.000 0.724 43 G HN 0.733 nan 8.290 nan 0.000 0.514 44 A N -0.318 122.558 122.820 0.094 0.000 2.465 44 A HA 0.659 4.975 4.320 -0.007 0.000 0.255 44 A C 2.195 179.897 177.584 0.198 0.000 1.274 44 A CA 1.326 53.496 52.037 0.221 0.000 0.920 44 A CB -0.247 18.782 19.000 0.049 0.000 1.033 44 A HN 2.318 nan 8.150 nan 0.000 0.516 45 G N -1.411 107.400 108.800 0.018 0.000 2.203 45 G HA2 0.099 4.055 3.960 -0.007 0.000 0.263 45 G HA3 0.099 4.055 3.960 -0.007 0.000 0.263 45 G C 1.461 176.033 174.900 -0.548 0.000 1.012 45 G CA 1.015 46.010 45.100 -0.175 0.000 0.749 45 G HN 2.136 nan 8.290 nan 0.000 0.512 46 G N -2.912 105.627 108.800 -0.435 0.000 2.195 46 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.224 46 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.224 46 G C 0.473 175.140 174.900 -0.390 0.000 0.990 46 G CA 0.693 45.500 45.100 -0.489 0.000 0.639 46 G HN 1.222 nan 8.290 nan 0.000 0.514 47 Y N -0.055 120.293 120.300 0.079 0.000 3.211 47 Y HA 0.821 5.367 4.550 -0.006 0.000 0.345 47 Y C 0.756 176.694 175.900 0.064 0.000 1.334 47 Y CA -1.082 57.072 58.100 0.090 0.000 0.933 47 Y CB 0.646 39.185 38.460 0.131 0.000 1.250 47 Y HN -0.139 nan 8.280 nan 0.000 0.831 48 K N 0.904 121.450 120.400 0.242 0.000 2.435 48 K HA 0.490 4.806 4.320 -0.007 0.000 0.251 48 K C -1.271 175.276 176.600 -0.089 0.000 0.954 48 K CA -0.876 55.451 56.287 0.067 0.000 0.820 48 K CB 2.922 35.474 32.500 0.087 0.000 1.292 48 K HN 0.710 nan 8.250 nan 0.000 0.436 49 R N -1.181 119.170 120.500 -0.248 0.000 2.836 49 R HA 0.587 4.923 4.340 -0.007 0.000 0.269 49 R C -1.005 175.164 176.300 -0.218 0.000 1.010 49 R CA -0.945 54.863 56.100 -0.488 0.000 0.930 49 R CB 0.890 30.569 30.300 -1.036 0.000 1.218 49 R HN 0.144 nan 8.270 nan 0.000 0.473 50 V N 2.956 122.786 119.914 -0.139 0.000 2.385 50 V HA 0.128 4.244 4.120 -0.007 0.000 0.269 50 V C 0.185 176.218 176.094 -0.101 0.000 1.043 50 V CA -0.417 61.864 62.300 -0.031 0.000 0.906 50 V CB 0.829 32.773 31.823 0.201 0.000 0.995 50 V HN 0.767 nan 8.190 nan 0.000 0.467 51 Q N 5.834 125.555 119.800 -0.132 0.000 2.230 51 Q HA 0.602 4.938 4.340 -0.007 0.000 0.248 51 Q C -0.087 175.807 176.000 -0.178 0.000 0.915 51 Q CA -0.846 54.883 55.803 -0.123 0.000 0.900 51 Q CB 1.797 30.508 28.738 -0.045 0.000 1.229 51 Q HN 0.573 nan 8.270 nan 0.000 0.439 52 R N 0.721 121.032 120.500 -0.315 0.000 2.745 52 R HA 0.121 4.457 4.340 -0.007 0.000 0.251 52 R C -0.269 175.931 176.300 -0.167 0.000 1.257 52 R CA 0.018 55.841 56.100 -0.461 0.000 1.102 52 R CB 0.081 30.028 30.300 -0.588 0.000 1.151 52 R HN 0.855 nan 8.270 nan 0.000 0.571 53 D N -1.202 119.084 120.400 -0.191 0.000 2.564 53 D HA 0.253 4.889 4.640 -0.007 0.000 0.273 53 D C 0.600 176.415 176.300 -0.808 0.000 1.192 53 D CA -0.437 53.379 54.000 -0.306 0.000 1.080 53 D CB 0.177 40.888 40.800 -0.149 0.000 1.160 53 D HN 0.394 nan 8.370 nan 0.000 0.607 54 A N -0.200 122.061 122.820 -0.931 0.000 1.978 54 A HA -0.161 4.155 4.320 -0.007 0.000 0.220 54 A C 2.036 179.064 177.584 -0.927 0.000 1.170 54 A CA 2.381 53.773 52.037 -1.075 0.000 0.636 54 A CB -1.380 17.274 19.000 -0.577 0.000 0.810 54 A HN 0.623 nan 8.150 nan 0.000 0.448 55 S N -0.478 114.560 115.700 -1.103 0.000 2.442 55 S HA -0.107 4.359 4.470 -0.007 0.000 0.236 55 S C 1.319 175.729 174.600 -0.315 0.000 1.007 55 S CA 1.763 59.504 58.200 -0.764 0.000 0.965 55 S CB -0.844 62.015 63.200 -0.568 0.000 0.773 55 S HN 0.894 nan 8.310 nan 0.000 0.504 56 T N -2.383 111.974 114.554 -0.330 0.000 3.339 56 T HA 0.368 4.714 4.350 -0.007 0.000 0.292 56 T C 0.194 174.761 174.700 -0.221 0.000 1.012 56 T CA -0.242 61.744 62.100 -0.189 0.000 0.937 56 T CB -0.604 68.198 68.868 -0.110 0.000 1.164 56 T HN 0.255 nan 8.240 nan 0.000 0.509 57 N N 1.862 120.347 118.700 -0.359 0.000 2.727 57 N HA -0.260 4.476 4.740 -0.007 0.000 0.249 57 N C -0.715 174.706 175.510 -0.147 0.000 1.048 57 N CA 0.821 53.698 53.050 -0.289 0.000 0.714 57 N CB -2.208 36.236 38.487 -0.072 0.000 0.959 57 N HN 0.768 nan 8.380 nan 0.000 0.544 58 Y N -3.301 116.931 120.300 -0.113 0.000 3.825 58 Y HA -0.350 4.196 4.550 -0.007 0.000 0.221 58 Y C 0.838 176.670 175.900 -0.114 0.000 1.195 58 Y CA 0.691 58.717 58.100 -0.122 0.000 1.699 58 Y CB -2.460 35.934 38.460 -0.109 0.000 1.531 58 Y HN 0.483 nan 8.280 nan 0.000 0.640 59 D N -0.889 119.493 120.400 -0.030 0.000 2.380 59 D HA 0.518 5.154 4.640 -0.007 0.000 0.254 59 D C 0.305 176.569 176.300 -0.059 0.000 1.288 59 D CA -0.126 53.858 54.000 -0.026 0.000 1.008 59 D CB 0.733 41.550 40.800 0.028 0.000 1.099 59 D HN 0.098 nan 8.370 nan 0.000 0.537 60 T N -0.853 113.687 114.554 -0.022 0.000 2.886 60 T HA 0.536 4.882 4.350 -0.007 0.000 0.292 60 T C -0.553 174.170 174.700 0.038 0.000 1.012 60 T CA -0.783 61.298 62.100 -0.031 0.000 0.982 60 T CB 1.378 70.247 68.868 0.003 0.000 1.018 60 T HN 0.494 nan 8.240 nan 0.000 0.451 61 V N 0.688 120.613 119.914 0.019 0.000 2.715 61 V HA 0.638 4.754 4.120 -0.007 0.000 0.310 61 V C 1.296 177.493 176.094 0.171 0.000 1.054 61 V CA -0.442 61.935 62.300 0.127 0.000 0.928 61 V CB 1.539 33.483 31.823 0.201 0.000 1.007 61 V HN 0.932 nan 8.190 nan 0.000 0.437 62 S N 0.834 116.678 115.700 0.241 0.000 2.400 62 S HA -0.201 4.265 4.470 -0.007 0.000 0.232 62 S C 1.343 176.021 174.600 0.131 0.000 1.025 62 S CA 1.644 59.970 58.200 0.210 0.000 0.993 62 S CB -0.702 62.653 63.200 0.259 0.000 0.808 62 S HN 0.888 nan 8.310 nan 0.000 0.478 63 E N 1.445 121.702 120.200 0.095 0.000 2.118 63 E HA -0.051 4.295 4.350 -0.007 0.000 0.195 63 E C 2.298 178.652 176.600 -0.410 0.000 0.992 63 E CA 0.907 57.215 56.400 -0.153 0.000 0.804 63 E CB -0.675 28.976 29.700 -0.082 0.000 0.741 63 E HN 0.736 nan 8.360 nan 0.000 0.458 64 G N 0.868 109.666 108.800 -0.004 0.000 2.408 64 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.217 64 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.217 64 G C 1.489 176.534 174.900 0.241 0.000 1.150 64 G CA 0.525 45.784 45.100 0.265 0.000 0.776 64 G HN 0.054 nan 8.290 nan 0.000 0.542 65 M N 1.216 120.915 119.600 0.166 0.000 2.117 65 M HA 0.018 4.494 4.480 -0.007 0.000 0.262 65 M C 2.808 179.219 176.300 0.185 0.000 1.065 65 M CA 1.288 56.702 55.300 0.189 0.000 1.114 65 M CB -1.716 31.001 32.600 0.194 0.000 1.361 65 M HN 0.255 nan 8.290 nan 0.000 0.408 66 G N -0.535 108.340 108.800 0.125 0.000 2.446 66 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.217 66 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.217 66 G C 1.285 176.350 174.900 0.276 0.000 1.168 66 G CA 0.673 45.880 45.100 0.179 0.000 0.771 66 G HN 0.322 nan 8.290 nan 0.000 0.551 67 Y N 1.248 121.702 120.300 0.257 0.000 2.145 67 Y HA -0.020 4.526 4.550 -0.007 0.000 0.286 67 Y C 3.037 179.005 175.900 0.114 0.000 1.145 67 Y CA 0.266 58.459 58.100 0.156 0.000 1.148 67 Y CB -1.282 37.269 38.460 0.152 0.000 0.981 67 Y HN 0.182 nan 8.280 nan 0.000 0.507 68 G N -0.224 108.837 108.800 0.434 0.000 2.422 68 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.218 68 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.218 68 G C 1.783 176.858 174.900 0.292 0.000 1.146 68 G CA 0.859 46.225 45.100 0.445 0.000 0.769 68 G HN 0.366 nan 8.290 nan 0.000 0.547 69 L N -0.216 121.130 121.223 0.204 0.000 2.056 69 L HA 0.059 4.395 4.340 -0.007 0.000 0.207 69 L C 2.883 179.900 176.870 0.246 0.000 1.078 69 L CA 0.410 55.314 54.840 0.107 0.000 0.749 69 L CB -0.349 41.676 42.059 -0.058 0.000 0.901 69 L HN 0.172 nan 8.230 nan 0.000 0.433 70 L N -0.541 120.791 121.223 0.183 0.000 2.046 70 L HA -0.248 4.088 4.340 -0.007 0.000 0.208 70 L C 2.491 179.319 176.870 -0.071 0.000 1.077 70 L CA 1.301 56.176 54.840 0.058 0.000 0.747 70 L CB -0.403 41.705 42.059 0.083 0.000 0.896 70 L HN 0.268 nan 8.230 nan 0.000 0.432 71 L N -0.734 120.449 121.223 -0.066 0.000 2.027 71 L HA -0.155 4.181 4.340 -0.007 0.000 0.206 71 L C 2.870 179.585 176.870 -0.258 0.000 1.074 71 L CA 1.104 55.836 54.840 -0.181 0.000 0.745 71 L CB -0.722 41.189 42.059 -0.247 0.000 0.898 71 L HN 0.214 nan 8.230 nan 0.000 0.433 72 A N -0.596 122.211 122.820 -0.022 0.000 1.902 72 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 72 A C 2.410 180.123 177.584 0.214 0.000 1.181 72 A CA 1.952 54.062 52.037 0.123 0.000 0.623 72 A CB -0.903 18.400 19.000 0.506 0.000 0.818 72 A HN 0.221 nan 8.150 nan 0.000 0.443 73 V N -0.377 119.671 119.914 0.223 0.000 2.379 73 V HA -0.240 3.876 4.120 -0.007 0.000 0.245 73 V C 2.423 178.376 176.094 -0.235 0.000 1.044 73 V CA 2.355 64.585 62.300 -0.117 0.000 1.036 73 V CB -0.691 30.874 31.823 -0.431 0.000 0.664 73 V HN 0.716 nan 8.190 nan 0.000 0.453 74 C N -0.191 118.950 119.300 -0.265 0.000 2.432 74 C HA -0.029 4.427 4.460 -0.007 0.000 0.280 74 C C 2.087 176.732 174.990 -0.575 0.000 1.353 74 C CA 0.365 59.195 59.018 -0.313 0.000 1.766 74 C CB -1.696 25.856 27.740 -0.314 0.000 1.924 74 C HN 0.577 nan 8.230 nan 0.000 0.509 75 F N 1.087 120.782 119.950 -0.425 0.000 2.645 75 F HA 0.196 4.719 4.527 -0.007 0.000 0.300 75 F C 1.055 176.725 175.800 -0.218 0.000 1.115 75 F CA 0.124 57.826 58.000 -0.497 0.000 1.355 75 F CB -0.939 37.355 39.000 -1.177 0.000 1.026 75 F HN 0.151 nan 8.300 nan 0.000 0.536 76 N N 1.941 120.671 118.700 0.051 0.000 2.725 76 N HA -0.236 4.500 4.740 -0.007 0.000 0.251 76 N C -0.703 175.007 175.510 0.333 0.000 1.031 76 N CA 0.441 53.663 53.050 0.286 0.000 0.720 76 N CB -0.928 37.643 38.487 0.140 0.000 0.930 76 N HN 0.325 nan 8.380 nan 0.000 0.543 77 E N 0.688 121.123 120.200 0.392 0.000 2.731 77 E HA 0.044 4.390 4.350 -0.007 0.000 0.220 77 E C 0.767 177.477 176.600 0.184 0.000 1.087 77 E CA -0.309 56.273 56.400 0.304 0.000 1.020 77 E CB 0.729 30.690 29.700 0.435 0.000 1.339 77 E HN 0.581 nan 8.360 nan 0.000 0.444 78 Q N 1.670 121.310 119.800 -0.267 0.000 2.079 78 Q HA -0.155 4.181 4.340 -0.007 0.000 0.200 78 Q C 1.850 177.728 176.000 -0.203 0.000 0.974 78 Q CA 1.670 56.968 55.803 -0.843 0.000 0.840 78 Q CB 0.141 27.985 28.738 -1.490 0.000 0.898 78 Q HN 0.470 nan 8.270 nan 0.000 0.430 79 A N 0.751 123.529 122.820 -0.071 0.000 1.902 79 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 79 A C 1.974 179.651 177.584 0.154 0.000 1.181 79 A CA 1.406 53.472 52.037 0.048 0.000 0.623 79 A CB -0.761 18.266 19.000 0.045 0.000 0.818 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 L N -1.596 119.750 121.223 0.205 0.000 2.027 80 L HA -0.054 4.282 4.340 -0.007 0.000 0.206 80 L C 2.176 179.247 176.870 0.335 0.000 1.074 80 L CA 2.230 57.233 54.840 0.271 0.000 0.745 80 L CB -0.876 41.390 42.059 0.345 0.000 0.898 80 L HN 0.397 nan 8.230 nan 0.000 0.433 81 F N 0.884 120.981 119.950 0.246 0.000 2.091 81 F HA -0.290 4.233 4.527 -0.007 0.000 0.299 81 F C 2.109 178.095 175.800 0.309 0.000 1.103 81 F CA 2.244 60.429 58.000 0.309 0.000 1.228 81 F CB -0.482 38.755 39.000 0.396 0.000 0.984 81 F HN 0.237 nan 8.300 nan 0.000 0.477 82 D N 0.082 120.813 120.400 0.553 0.000 2.117 82 D HA -0.168 4.468 4.640 -0.007 0.000 0.197 82 D C 1.940 178.395 176.300 0.258 0.000 0.987 82 D CA 1.527 55.800 54.000 0.455 0.000 0.829 82 D CB -0.553 40.440 40.800 0.322 0.000 0.961 82 D HN 0.323 nan 8.370 nan 0.000 0.460 83 D N -0.174 120.353 120.400 0.211 0.000 2.144 83 D HA -0.035 4.601 4.640 -0.007 0.000 0.200 83 D C 2.299 178.695 176.300 0.159 0.000 0.978 83 D CA 0.267 54.372 54.000 0.175 0.000 0.833 83 D CB -0.120 40.804 40.800 0.207 0.000 0.961 83 D HN 0.190 nan 8.370 nan 0.000 0.470 84 L N -0.430 120.884 121.223 0.152 0.000 2.046 84 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 84 L C 2.366 179.293 176.870 0.095 0.000 1.077 84 L CA 1.018 55.930 54.840 0.119 0.000 0.747 84 L CB -0.467 41.646 42.059 0.090 0.000 0.896 84 L HN 0.100 nan 8.230 nan 0.000 0.432 85 Y N 0.857 121.118 120.300 -0.066 0.000 2.293 85 Y HA -0.174 4.372 4.550 -0.007 0.000 0.291 85 Y C 2.701 178.548 175.900 -0.089 0.000 1.137 85 Y CA 1.239 59.300 58.100 -0.066 0.000 1.202 85 Y CB -0.159 38.307 38.460 0.011 0.000 0.990 85 Y HN -0.014 nan 8.280 nan 0.000 0.537 86 R N -1.416 118.945 120.500 -0.233 0.000 2.096 86 R HA -0.241 4.095 4.340 -0.007 0.000 0.235 86 R C 2.079 178.067 176.300 -0.520 0.000 1.127 86 R CA 1.829 57.572 56.100 -0.593 0.000 0.968 86 R CB -0.843 28.840 30.300 -1.029 0.000 0.861 86 R HN 0.479 nan 8.270 nan 0.000 0.440 87 Y N 1.220 121.363 120.300 -0.262 0.000 2.145 87 Y HA -0.246 4.300 4.550 -0.006 0.000 0.286 87 Y C 2.148 177.964 175.900 -0.141 0.000 1.145 87 Y CA 1.400 59.494 58.100 -0.010 0.000 1.148 87 Y CB -0.250 38.291 38.460 0.134 0.000 0.981 87 Y HN -0.238 nan 8.280 nan 0.000 0.507 88 V N 0.864 120.694 119.914 -0.139 0.000 2.252 88 V HA -0.381 3.735 4.120 -0.007 0.000 0.249 88 V C 2.392 177.926 176.094 -0.934 0.000 1.056 88 V CA 2.513 64.563 62.300 -0.416 0.000 1.022 88 V CB -0.743 30.841 31.823 -0.398 0.000 0.641 88 V HN 0.350 nan 8.190 nan 0.000 0.445 89 K N 0.524 120.262 120.400 -1.103 0.000 2.147 89 K HA -0.168 4.148 4.320 -0.007 0.000 0.205 89 K C 2.191 178.440 176.600 -0.585 0.000 1.049 89 K CA 1.499 57.157 56.287 -1.048 0.000 0.936 89 K CB -0.248 31.835 32.500 -0.694 0.000 0.722 89 K HN 0.631 nan 8.250 nan 0.000 0.446 90 S N -0.598 114.790 115.700 -0.520 0.000 2.547 90 S HA -0.106 4.360 4.470 -0.007 0.000 0.235 90 S C 0.930 175.130 174.600 -0.667 0.000 0.980 90 S CA 0.576 58.495 58.200 -0.468 0.000 0.941 90 S CB -0.162 62.808 63.200 -0.384 0.000 0.763 90 S HN 0.352 nan 8.310 nan 0.000 0.532 91 H N -0.501 118.335 119.070 -0.391 0.000 2.916 91 H HA 0.381 4.933 4.556 -0.007 0.000 0.262 91 H C -0.810 174.261 175.328 -0.427 0.000 1.178 91 H CA -0.902 54.966 56.048 -0.301 0.000 1.090 91 H CB -0.093 29.497 29.762 -0.287 0.000 1.657 91 H HN 0.340 nan 8.280 nan 0.000 0.601 92 F N 3.356 123.169 119.950 -0.228 0.000 2.529 92 F HA -0.002 4.522 4.527 -0.004 0.000 0.365 92 F C 1.444 177.031 175.800 -0.355 0.000 1.102 92 F CA -0.604 57.256 58.000 -0.233 0.000 1.271 92 F CB 0.339 39.276 39.000 -0.105 0.000 1.120 92 F HN 0.274 nan 8.300 nan 0.000 0.579 93 N N 1.093 119.709 118.700 -0.139 0.000 2.431 93 N HA 0.212 4.948 4.740 -0.007 0.000 0.289 93 N C 1.258 176.776 175.510 0.014 0.000 1.277 93 N CA -0.086 52.908 53.050 -0.093 0.000 0.972 93 N CB -0.340 38.159 38.487 0.020 0.000 1.143 93 N HN 0.538 nan 8.380 nan 0.000 0.578 94 G N -1.322 107.506 108.800 0.045 0.000 2.498 94 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.219 94 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.219 94 G C 0.663 175.540 174.900 -0.039 0.000 1.119 94 G CA 0.362 45.475 45.100 0.022 0.000 0.766 94 G HN 0.639 nan 8.290 nan 0.000 0.552 95 N N 0.241 118.867 118.700 -0.124 0.000 2.230 95 N HA 0.145 4.881 4.740 -0.007 0.000 0.202 95 N C 1.512 176.922 175.510 -0.167 0.000 1.119 95 N CA 0.690 53.554 53.050 -0.310 0.000 0.851 95 N CB 0.523 38.566 38.487 -0.740 0.000 0.990 95 N HN 0.329 nan 8.380 nan 0.000 0.497 96 G N 0.762 109.479 108.800 -0.139 0.000 2.147 96 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.244 96 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.244 96 G C -0.311 174.319 174.900 -0.451 0.000 1.005 96 G CA 0.100 45.005 45.100 -0.325 0.000 0.713 96 G HN 0.264 nan 8.290 nan 0.000 0.515 97 L N -0.645 120.528 121.223 -0.082 0.000 2.370 97 L HA 0.653 4.989 4.340 -0.007 0.000 0.266 97 L C 0.714 177.781 176.870 0.328 0.000 1.002 97 L CA -1.127 53.797 54.840 0.140 0.000 0.818 97 L CB 1.996 44.124 42.059 0.115 0.000 1.325 97 L HN 0.218 nan 8.230 nan 0.000 0.418 98 M N 1.721 121.575 119.600 0.424 0.000 2.228 98 M HA 0.178 4.654 4.480 -0.007 0.000 0.351 98 M C -0.190 176.240 176.300 0.216 0.000 1.233 98 M CA -0.119 55.340 55.300 0.265 0.000 1.129 98 M CB 0.267 32.992 32.600 0.210 0.000 1.604 98 M HN 0.515 nan 8.290 nan 0.000 0.457 99 H N 5.201 124.393 119.070 0.203 0.000 3.094 99 H HA -0.148 4.404 4.556 -0.006 0.000 0.320 99 H C 0.670 176.095 175.328 0.161 0.000 1.000 99 H CA 0.528 56.665 56.048 0.149 0.000 1.413 99 H CB 0.348 30.127 29.762 0.027 0.000 1.405 99 H HN 0.797 nan 8.280 nan 0.000 0.586 100 W N 5.103 126.553 121.300 0.249 0.000 2.518 100 W HA -0.023 4.633 4.660 -0.007 0.000 0.273 100 W C -0.370 176.273 176.519 0.206 0.000 1.247 100 W CA 0.561 58.027 57.345 0.201 0.000 1.288 100 W CB 0.086 29.670 29.460 0.206 0.000 1.107 100 W HN 0.553 nan 8.180 nan 0.000 0.586 101 H N 0.338 118.941 119.070 -0.778 0.000 2.840 101 H HA 0.447 4.999 4.556 -0.007 0.000 0.340 101 H C -1.540 173.469 175.328 -0.531 0.000 1.004 101 H CA -0.760 54.742 56.048 -0.911 0.000 1.288 101 H CB 1.477 30.148 29.762 -1.818 0.000 1.607 101 H HN -0.185 nan 8.280 nan 0.000 0.522 102 I N 4.355 124.746 120.570 -0.298 0.000 2.545 102 I HA 0.132 4.298 4.170 -0.007 0.000 0.292 102 I C -0.279 175.672 176.117 -0.276 0.000 1.040 102 I CA -0.776 60.328 61.300 -0.326 0.000 1.068 102 I CB 1.783 39.606 38.000 -0.295 0.000 1.251 102 I HN 0.634 nan 8.210 nan 0.000 0.424 103 D N 4.569 124.801 120.400 -0.280 0.000 2.398 103 D HA 0.323 4.959 4.640 -0.007 0.000 0.247 103 D C 1.101 177.356 176.300 -0.075 0.000 1.227 103 D CA -0.391 53.494 54.000 -0.192 0.000 0.980 103 D CB 0.766 41.452 40.800 -0.190 0.000 1.106 103 D HN 0.565 nan 8.370 nan 0.000 0.493 104 A N 0.049 122.845 122.820 -0.041 0.000 2.172 104 A HA -0.147 4.169 4.320 -0.007 0.000 0.216 104 A C 1.294 178.876 177.584 -0.003 0.000 1.154 104 A CA 0.733 52.767 52.037 -0.004 0.000 0.701 104 A CB -0.658 18.357 19.000 0.025 0.000 0.789 104 A HN 0.532 nan 8.150 nan 0.000 0.465 105 N N -0.059 118.632 118.700 -0.015 0.000 2.268 105 N HA -0.004 4.732 4.740 -0.007 0.000 0.204 105 N C 0.084 175.602 175.510 0.012 0.000 1.124 105 N CA 0.231 53.276 53.050 -0.008 0.000 0.838 105 N CB 0.119 38.592 38.487 -0.023 0.000 0.994 105 N HN 0.412 nan 8.380 nan 0.000 0.489 106 N N 0.846 119.570 118.700 0.039 0.000 2.829 106 N HA -0.157 4.579 4.740 -0.007 0.000 0.250 106 N C -1.325 174.217 175.510 0.053 0.000 1.090 106 N CA 0.392 53.505 53.050 0.104 0.000 0.781 106 N CB -1.457 37.124 38.487 0.157 0.000 1.124 106 N HN 0.295 nan 8.380 nan 0.000 0.559 107 N N -0.010 118.668 118.700 -0.036 0.000 2.421 107 N HA 0.274 5.010 4.740 -0.007 0.000 0.285 107 N C -0.035 175.371 175.510 -0.174 0.000 1.027 107 N CA -0.406 52.596 53.050 -0.081 0.000 0.918 107 N CB 1.622 40.051 38.487 -0.096 0.000 1.152 107 N HN -0.086 nan 8.380 nan 0.000 0.485 108 V N 1.827 121.619 119.914 -0.203 0.000 2.673 108 V HA -0.015 4.101 4.120 -0.007 0.000 0.303 108 V C 1.228 177.132 176.094 -0.316 0.000 1.046 108 V CA -0.055 62.056 62.300 -0.316 0.000 1.126 108 V CB 0.318 31.894 31.823 -0.412 0.000 0.934 108 V HN 0.753 nan 8.190 nan 0.000 0.487 109 T N 2.203 116.511 114.554 -0.411 0.000 2.899 109 T HA 0.589 4.935 4.350 -0.007 0.000 0.295 109 T C 0.166 174.713 174.700 -0.255 0.000 1.033 109 T CA -0.084 61.787 62.100 -0.382 0.000 1.084 109 T CB 1.067 69.576 68.868 -0.597 0.000 0.979 109 T HN 1.030 nan 8.240 nan 0.000 0.532 110 S N 0.419 115.991 115.700 -0.213 0.000 2.654 110 S HA 0.535 5.001 4.470 -0.007 0.000 0.283 110 S C 0.747 175.260 174.600 -0.144 0.000 1.180 110 S CA -0.841 57.197 58.200 -0.271 0.000 1.021 110 S CB 0.062 63.017 63.200 -0.409 0.000 1.018 110 S HN 0.975 nan 8.310 nan 0.000 0.532 111 H N 0.045 119.108 119.070 -0.011 0.000 3.631 111 H HA -0.132 4.420 4.556 -0.007 0.000 0.202 111 H C -0.341 175.015 175.328 0.047 0.000 1.029 111 H CA 1.566 57.620 56.048 0.009 0.000 1.208 111 H CB -1.311 28.451 29.762 0.001 0.000 1.124 111 H HN 0.856 nan 8.280 nan 0.000 0.329 112 D N -0.891 119.609 120.400 0.167 0.000 2.620 112 D HA 0.320 4.956 4.640 -0.007 0.000 0.260 112 D C 1.363 177.882 176.300 0.364 0.000 1.367 112 D CA 0.284 54.442 54.000 0.263 0.000 0.805 112 D CB -0.176 40.848 40.800 0.373 0.000 1.096 112 D HN 0.446 nan 8.370 nan 0.000 0.488 113 G N 0.385 109.318 108.800 0.222 0.000 2.305 113 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.287 113 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.287 113 G C 1.156 176.301 174.900 0.410 0.000 1.036 113 G CA 0.274 45.530 45.100 0.259 0.000 0.887 113 G HN 0.668 nan 8.290 nan 0.000 0.505 114 G N -0.316 108.567 108.800 0.138 0.000 2.479 114 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.220 114 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.220 114 G C 1.190 176.073 174.900 -0.028 0.000 1.115 114 G CA 1.467 46.449 45.100 -0.198 0.000 0.757 114 G HN 0.649 nan 8.290 nan 0.000 0.560 115 D N 0.174 120.599 120.400 0.042 0.000 2.178 115 D HA 0.083 4.719 4.640 -0.007 0.000 0.202 115 D C 1.813 178.358 176.300 0.409 0.000 0.974 115 D CA 0.820 54.892 54.000 0.120 0.000 0.841 115 D CB -0.286 40.545 40.800 0.051 0.000 0.953 115 D HN 0.256 nan 8.370 nan 0.000 0.478 116 G N -0.651 108.388 108.800 0.399 0.000 2.606 116 G HA2 0.467 4.423 3.960 -0.007 0.000 0.252 116 G HA3 0.467 4.423 3.960 -0.007 0.000 0.252 116 G C -0.342 174.872 174.900 0.524 0.000 1.206 116 G CA -0.039 45.318 45.100 0.428 0.000 0.861 116 G HN 0.328 nan 8.290 nan 0.000 0.561 117 A N -0.343 122.717 122.820 0.400 0.000 2.269 117 A HA 0.861 5.177 4.320 -0.007 0.000 0.327 117 A C 0.229 178.011 177.584 0.329 0.000 1.112 117 A CA -0.048 52.211 52.037 0.370 0.000 0.865 117 A CB 1.342 20.499 19.000 0.261 0.000 1.227 117 A HN 1.890 nan 8.150 nan 0.000 0.498 118 A N -0.039 122.943 122.820 0.271 0.000 2.319 118 A HA 0.553 4.869 4.320 -0.007 0.000 0.310 118 A C 0.743 178.349 177.584 0.037 0.000 1.152 118 A CA -0.018 52.111 52.037 0.154 0.000 0.783 118 A CB 0.357 19.420 19.000 0.106 0.000 1.184 118 A HN 0.786 nan 8.150 nan 0.000 0.474 119 T N 1.281 115.838 114.554 0.005 0.000 2.759 119 T HA -0.175 4.171 4.350 -0.007 0.000 0.269 119 T C 1.635 176.279 174.700 -0.093 0.000 1.042 119 T CA 2.164 64.280 62.100 0.026 0.000 1.140 119 T CB -0.279 68.683 68.868 0.158 0.000 0.864 119 T HN 0.890 nan 8.240 nan 0.000 0.455 120 D N 2.073 122.150 120.400 -0.538 0.000 2.144 120 D HA -0.063 4.573 4.640 -0.007 0.000 0.199 120 D C 2.197 178.452 176.300 -0.076 0.000 0.984 120 D CA 1.271 55.034 54.000 -0.396 0.000 0.834 120 D CB -0.702 39.658 40.800 -0.732 0.000 0.955 120 D HN 0.442 nan 8.370 nan 0.000 0.465 121 A N 1.339 124.130 122.820 -0.048 0.000 1.858 121 A HA -0.219 4.097 4.320 -0.007 0.000 0.216 121 A C 1.874 179.569 177.584 0.184 0.000 1.190 121 A CA 2.134 54.218 52.037 0.078 0.000 0.617 121 A CB -0.896 18.172 19.000 0.112 0.000 0.827 121 A HN 0.218 nan 8.150 nan 0.000 0.443 122 D N -0.389 120.133 120.400 0.203 0.000 2.219 122 D HA -0.120 4.516 4.640 -0.007 0.000 0.205 122 D C 2.031 178.515 176.300 0.306 0.000 0.970 122 D CA 1.255 55.419 54.000 0.272 0.000 0.851 122 D CB -0.171 40.788 40.800 0.264 0.000 0.943 122 D HN 0.848 nan 8.370 nan 0.000 0.488 123 E N 1.050 121.441 120.200 0.318 0.000 2.077 123 E HA -0.224 4.122 4.350 -0.007 0.000 0.193 123 E C 0.967 177.929 176.600 0.603 0.000 0.989 123 E CA 1.164 57.856 56.400 0.487 0.000 0.800 123 E CB -0.104 29.867 29.700 0.451 0.000 0.746 123 E HN 0.134 nan 8.360 nan 0.000 0.452 124 D N 1.115 121.820 120.400 0.507 0.000 2.117 124 D HA -0.065 4.571 4.640 -0.007 0.000 0.198 124 D C 2.180 178.736 176.300 0.426 0.000 0.982 124 D CA 0.943 55.287 54.000 0.573 0.000 0.828 124 D CB -0.182 40.923 40.800 0.508 0.000 0.967 124 D HN 0.298 nan 8.370 nan 0.000 0.464 125 I N 1.240 122.025 120.570 0.358 0.000 2.208 125 I HA -0.276 3.890 4.170 -0.007 0.000 0.245 125 I C 2.472 178.783 176.117 0.323 0.000 1.097 125 I CA 1.146 62.647 61.300 0.334 0.000 1.363 125 I CB -0.206 38.011 38.000 0.362 0.000 1.051 125 I HN -0.074 nan 8.210 nan 0.000 0.413 126 A N 0.578 123.583 122.820 0.309 0.000 1.902 126 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 126 A C 2.258 179.973 177.584 0.219 0.000 1.181 126 A CA 1.506 53.665 52.037 0.203 0.000 0.623 126 A CB -0.823 18.200 19.000 0.037 0.000 0.818 126 A HN 0.377 nan 8.150 nan 0.000 0.443 127 L N -0.200 121.230 121.223 0.345 0.000 2.046 127 L HA -0.079 4.257 4.340 -0.007 0.000 0.208 127 L C 2.670 179.704 176.870 0.274 0.000 1.077 127 L CA 2.167 57.150 54.840 0.239 0.000 0.747 127 L CB -0.690 41.397 42.059 0.046 0.000 0.896 127 L HN 0.346 nan 8.230 nan 0.000 0.432 128 A N -0.654 122.357 122.820 0.318 0.000 1.933 128 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 128 A C 2.255 180.029 177.584 0.316 0.000 1.175 128 A CA 1.931 54.179 52.037 0.352 0.000 0.628 128 A CB -0.879 18.355 19.000 0.390 0.000 0.814 128 A HN 0.501 nan 8.150 nan 0.000 0.444 129 L N -0.575 120.812 121.223 0.274 0.000 2.083 129 L HA -0.178 4.158 4.340 -0.007 0.000 0.209 129 L C 2.442 179.293 176.870 -0.031 0.000 1.083 129 L CA 1.146 56.087 54.840 0.168 0.000 0.752 129 L CB -0.479 41.666 42.059 0.142 0.000 0.899 129 L HN 0.391 nan 8.230 nan 0.000 0.433 130 I N -1.156 119.334 120.570 -0.133 0.000 2.179 130 I HA -0.314 3.852 4.170 -0.007 0.000 0.242 130 I C 2.381 178.282 176.117 -0.361 0.000 1.088 130 I CA 1.504 62.548 61.300 -0.427 0.000 1.357 130 I CB -0.334 37.267 38.000 -0.665 0.000 1.051 130 I HN 0.071 nan 8.210 nan 0.000 0.409 131 F N 1.066 120.806 119.950 -0.350 0.000 2.095 131 F HA -0.285 4.239 4.527 -0.006 0.000 0.298 131 F C 2.649 178.087 175.800 -0.603 0.000 1.104 131 F CA 1.748 59.498 58.000 -0.417 0.000 1.232 131 F CB -0.661 38.135 39.000 -0.339 0.000 0.987 131 F HN 0.019 nan 8.300 nan 0.000 0.475 132 A N -0.347 122.129 122.820 -0.572 0.000 1.908 132 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 132 A C 1.895 179.135 177.584 -0.575 0.000 1.181 132 A CA 2.128 53.503 52.037 -1.104 0.000 0.627 132 A CB -1.097 16.886 19.000 -1.695 0.000 0.818 132 A HN 0.411 nan 8.150 nan 0.000 0.445 133 D N -0.483 119.787 120.400 -0.217 0.000 2.104 133 D HA -0.170 4.466 4.640 -0.007 0.000 0.194 133 D C 1.865 178.154 176.300 -0.018 0.000 0.994 133 D CA 1.584 55.632 54.000 0.080 0.000 0.830 133 D CB -0.020 40.863 40.800 0.138 0.000 0.959 133 D HN 0.221 nan 8.370 nan 0.000 0.452 134 K N -0.040 120.267 120.400 -0.155 0.000 2.155 134 K HA -0.088 4.228 4.320 -0.007 0.000 0.203 134 K C 2.179 178.672 176.600 -0.178 0.000 1.052 134 K CA 0.703 56.894 56.287 -0.160 0.000 0.948 134 K CB -0.339 32.007 32.500 -0.257 0.000 0.728 134 K HN 0.419 nan 8.250 nan 0.000 0.448 135 Q N -1.182 118.428 119.800 -0.317 0.000 2.123 135 Q HA -0.074 4.262 4.340 -0.007 0.000 0.196 135 Q C 1.058 176.926 176.000 -0.220 0.000 0.958 135 Q CA 0.840 56.413 55.803 -0.384 0.000 0.841 135 Q CB 0.322 28.605 28.738 -0.758 0.000 0.915 135 Q HN 0.308 nan 8.270 nan 0.000 0.455 136 W N -0.291 120.971 121.300 -0.064 0.000 2.901 136 W HA 0.422 5.078 4.660 -0.007 0.000 0.281 136 W C 0.582 177.144 176.519 0.072 0.000 1.167 136 W CA 0.811 58.155 57.345 -0.002 0.000 1.506 136 W CB -0.009 29.448 29.460 -0.005 0.000 0.985 136 W HN 0.244 nan 8.180 nan 0.000 0.590 137 G N 0.559 109.533 108.800 0.291 0.000 2.712 137 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.686 137 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.686 137 G C 0.159 175.255 174.900 0.326 0.000 1.321 137 G CA -0.209 45.033 45.100 0.238 0.000 0.813 137 G HN -0.081 nan 8.290 nan 0.000 0.599 138 S N -0.113 115.703 115.700 0.194 0.000 2.575 138 S HA 0.293 4.759 4.470 -0.007 0.000 0.237 138 S C 1.898 176.498 174.600 -0.001 0.000 0.975 138 S CA 0.712 58.964 58.200 0.086 0.000 0.960 138 S CB 0.322 63.587 63.200 0.108 0.000 0.822 138 S HN 1.691 nan 8.310 nan 0.000 0.472 139 S N 0.511 116.228 115.700 0.028 0.000 2.575 139 S HA 0.277 4.743 4.470 -0.007 0.000 0.215 139 S C 1.138 175.733 174.600 -0.010 0.000 0.966 139 S CA -0.085 58.120 58.200 0.009 0.000 0.911 139 S CB 0.137 63.352 63.200 0.025 0.000 0.780 139 S HN 0.411 nan 8.310 nan 0.000 0.514 140 G N 1.081 109.863 108.800 -0.029 0.000 2.666 140 G HA2 0.553 4.509 3.960 -0.007 0.000 0.207 140 G HA3 0.553 4.509 3.960 -0.007 0.000 0.207 140 G C 1.237 176.099 174.900 -0.062 0.000 1.481 140 G CA -0.187 44.892 45.100 -0.034 0.000 1.071 140 G HN 0.448 nan 8.290 nan 0.000 0.572 141 A N -1.031 121.757 122.820 -0.052 0.000 1.933 141 A HA 0.166 4.482 4.320 -0.007 0.000 0.218 141 A C 1.142 178.686 177.584 -0.068 0.000 1.175 141 A CA 0.895 52.912 52.037 -0.034 0.000 0.628 141 A CB -0.420 18.582 19.000 0.004 0.000 0.814 141 A HN 0.374 nan 8.150 nan 0.000 0.444 142 I N -0.039 120.417 120.570 -0.190 0.000 2.406 142 I HA 0.172 4.338 4.170 -0.007 0.000 0.290 142 I C -0.520 175.291 176.117 -0.509 0.000 0.999 142 I CA -0.704 60.436 61.300 -0.267 0.000 1.124 142 I CB 1.583 39.475 38.000 -0.179 0.000 1.289 142 I HN 0.076 nan 8.210 nan 0.000 0.441 143 N N 6.088 124.649 118.700 -0.232 0.000 2.663 143 N HA 0.067 4.803 4.740 -0.007 0.000 0.250 143 N C 0.550 176.013 175.510 -0.080 0.000 1.129 143 N CA 0.105 53.064 53.050 -0.151 0.000 0.995 143 N CB 0.200 38.671 38.487 -0.026 0.000 1.324 143 N HN 0.376 nan 8.380 nan 0.000 0.512 144 Y N 1.234 121.588 120.300 0.090 0.000 2.165 144 Y HA -0.084 4.462 4.550 -0.007 0.000 0.286 144 Y C 2.362 178.311 175.900 0.083 0.000 1.155 144 Y CA 1.582 59.720 58.100 0.062 0.000 1.164 144 Y CB -0.762 37.733 38.460 0.059 0.000 0.978 144 Y HN 0.490 nan 8.280 nan 0.000 0.513 145 G N -0.843 108.117 108.800 0.267 0.000 2.422 145 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.218 145 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.218 145 G C 1.597 176.625 174.900 0.213 0.000 1.146 145 G CA 0.887 46.162 45.100 0.290 0.000 0.769 145 G HN 0.451 nan 8.290 nan 0.000 0.547 146 Q N -0.187 119.696 119.800 0.139 0.000 2.079 146 Q HA -0.100 4.236 4.340 -0.007 0.000 0.200 146 Q C 2.382 178.462 176.000 0.134 0.000 0.974 146 Q CA 1.200 57.069 55.803 0.110 0.000 0.840 146 Q CB -0.053 28.733 28.738 0.079 0.000 0.898 146 Q HN 0.368 nan 8.270 nan 0.000 0.430 147 E N 0.322 120.613 120.200 0.152 0.000 2.110 147 E HA -0.175 4.171 4.350 -0.007 0.000 0.193 147 E C 1.851 178.558 176.600 0.178 0.000 0.988 147 E CA 1.103 57.619 56.400 0.193 0.000 0.804 147 E CB -0.249 29.547 29.700 0.159 0.000 0.745 147 E HN 0.479 nan 8.360 nan 0.000 0.458 148 A N 1.573 124.492 122.820 0.164 0.000 1.873 148 A HA -0.176 4.140 4.320 -0.007 0.000 0.215 148 A C 2.213 179.876 177.584 0.132 0.000 1.186 148 A CA 1.393 53.514 52.037 0.140 0.000 0.616 148 A CB -0.440 18.640 19.000 0.133 0.000 0.823 148 A HN 0.107 nan 8.150 nan 0.000 0.442 149 R N -0.938 119.667 120.500 0.175 0.000 2.081 149 R HA -0.092 4.244 4.340 -0.007 0.000 0.235 149 R C 2.291 178.646 176.300 0.092 0.000 1.131 149 R CA 1.832 58.009 56.100 0.128 0.000 0.960 149 R CB -0.775 29.583 30.300 0.096 0.000 0.856 149 R HN 0.528 nan 8.270 nan 0.000 0.436 150 T N 1.601 116.209 114.554 0.090 0.000 2.708 150 T HA -0.134 4.212 4.350 -0.007 0.000 0.266 150 T C 1.687 176.415 174.700 0.045 0.000 1.037 150 T CA 1.097 63.236 62.100 0.065 0.000 1.146 150 T CB -0.202 68.704 68.868 0.063 0.000 0.865 150 T HN 0.062 nan 8.240 nan 0.000 0.435 151 L N 0.877 122.131 121.223 0.052 0.000 2.056 151 L HA 0.105 4.441 4.340 -0.007 0.000 0.207 151 L C 2.124 179.026 176.870 0.054 0.000 1.078 151 L CA 1.423 56.284 54.840 0.035 0.000 0.749 151 L CB -0.628 41.501 42.059 0.116 0.000 0.901 151 L HN 0.272 nan 8.230 nan 0.000 0.433 152 I N -0.407 120.165 120.570 0.003 0.000 2.226 152 I HA -0.338 3.828 4.170 -0.007 0.000 0.245 152 I C 2.087 178.361 176.117 0.260 0.000 1.100 152 I CA 1.703 62.988 61.300 -0.025 0.000 1.374 152 I CB -0.474 37.386 38.000 -0.233 0.000 1.057 152 I HN 0.404 nan 8.210 nan 0.000 0.413 153 N N 0.676 119.492 118.700 0.194 0.000 2.120 153 N HA -0.175 4.561 4.740 -0.007 0.000 0.188 153 N C 1.545 177.180 175.510 0.209 0.000 1.024 153 N CA 1.404 54.577 53.050 0.205 0.000 0.852 153 N CB -0.176 38.381 38.487 0.117 0.000 1.003 153 N HN 0.393 nan 8.380 nan 0.000 0.424 154 N N 0.513 119.319 118.700 0.177 0.000 2.120 154 N HA -0.077 4.659 4.740 -0.007 0.000 0.188 154 N C 1.599 177.285 175.510 0.293 0.000 1.024 154 N CA 0.582 53.771 53.050 0.231 0.000 0.852 154 N CB -0.002 38.572 38.487 0.145 0.000 1.003 154 N HN 0.136 nan 8.380 nan 0.000 0.424 155 L N -0.373 121.026 121.223 0.293 0.000 2.017 155 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 155 L C 2.204 179.275 176.870 0.335 0.000 1.073 155 L CA 1.288 56.342 54.840 0.357 0.000 0.745 155 L CB -0.427 41.904 42.059 0.454 0.000 0.894 155 L HN 0.280 nan 8.230 nan 0.000 0.432 156 Y N 0.786 121.263 120.300 0.296 0.000 2.200 156 Y HA -0.252 4.295 4.550 -0.005 0.000 0.290 156 Y C 2.319 178.253 175.900 0.057 0.000 1.137 156 Y CA 2.038 60.134 58.100 -0.007 0.000 1.163 156 Y CB -0.268 38.101 38.460 -0.152 0.000 0.988 156 Y HN 0.242 nan 8.280 nan 0.000 0.518 157 N N -1.656 117.138 118.700 0.157 0.000 2.142 157 N HA -0.176 4.560 4.740 -0.007 0.000 0.186 157 N C 0.945 176.317 175.510 -0.230 0.000 1.023 157 N CA 1.511 54.560 53.050 -0.003 0.000 0.852 157 N CB -0.198 38.169 38.487 -0.200 0.000 0.998 157 N HN 0.479 nan 8.380 nan 0.000 0.424 158 H N -1.874 117.225 119.070 0.050 0.000 2.654 158 H HA 0.305 4.859 4.556 -0.004 0.000 0.264 158 H C 0.727 176.016 175.328 -0.064 0.000 0.954 158 H CA 0.232 56.273 56.048 -0.012 0.000 1.199 158 H CB 0.601 30.385 29.762 0.036 0.000 1.446 158 H HN 0.234 nan 8.280 nan 0.000 0.516 159 C N 0.690 120.008 119.300 0.029 0.000 3.243 159 C HA 0.416 4.872 4.460 -0.007 0.000 0.286 159 C C 0.160 175.069 174.990 -0.134 0.000 1.373 159 C CA -0.620 58.391 59.018 -0.011 0.000 1.749 159 C CB -0.229 27.573 27.740 0.103 0.000 2.313 159 C HN 0.064 nan 8.230 nan 0.000 0.644 160 V N 1.698 121.431 119.914 -0.301 0.000 2.487 160 V HA 0.258 4.374 4.120 -0.007 0.000 0.298 160 V C -0.221 175.621 176.094 -0.420 0.000 1.028 160 V CA -0.387 61.658 62.300 -0.426 0.000 0.860 160 V CB 1.659 32.963 31.823 -0.866 0.000 0.991 160 V HN 0.341 nan 8.190 nan 0.000 0.427 161 E N 3.703 123.712 120.200 -0.318 0.000 2.328 161 E HA 0.046 4.392 4.350 -0.007 0.000 0.265 161 E C 0.273 176.681 176.600 -0.321 0.000 1.057 161 E CA -0.176 56.032 56.400 -0.320 0.000 0.916 161 E CB 0.469 30.043 29.700 -0.211 0.000 0.993 161 E HN 0.594 nan 8.360 nan 0.000 0.446 162 H N 2.445 121.315 119.070 -0.334 0.000 2.521 162 H HA -0.046 4.508 4.556 -0.004 0.000 0.286 162 H C 1.790 176.819 175.328 -0.498 0.000 1.034 162 H CA 1.009 56.832 56.048 -0.375 0.000 1.278 162 H CB 0.036 29.676 29.762 -0.203 0.000 1.386 162 H HN 0.652 nan 8.280 nan 0.000 0.567 163 G N -0.333 108.282 108.800 -0.308 0.000 2.497 163 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.210 163 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.210 163 G C 1.826 176.500 174.900 -0.377 0.000 1.177 163 G CA 0.642 45.558 45.100 -0.307 0.000 0.822 163 G HN 0.504 nan 8.290 nan 0.000 0.550 164 S N -1.119 114.417 115.700 -0.273 0.000 2.478 164 S HA 0.083 4.549 4.470 -0.007 0.000 0.222 164 S C 1.155 175.744 174.600 -0.018 0.000 1.008 164 S CA 0.827 58.957 58.200 -0.116 0.000 0.928 164 S CB -0.343 62.817 63.200 -0.068 0.000 0.781 164 S HN 0.604 nan 8.310 nan 0.000 0.518 165 Y N -0.659 119.587 120.300 -0.089 0.000 4.841 165 Y HA -0.198 4.346 4.550 -0.009 0.000 0.242 165 Y C 0.362 176.154 175.900 -0.181 0.000 1.002 165 Y CA 0.221 58.236 58.100 -0.142 0.000 2.011 165 Y CB -2.678 35.717 38.460 -0.107 0.000 1.554 165 Y HN 0.212 nan 8.280 nan 0.000 0.618 166 V N 1.815 121.693 119.914 -0.061 0.000 2.673 166 V HA -0.009 4.107 4.120 -0.007 0.000 0.303 166 V C 0.633 176.657 176.094 -0.115 0.000 1.046 166 V CA -0.104 62.144 62.300 -0.086 0.000 1.126 166 V CB 1.012 32.802 31.823 -0.054 0.000 0.934 166 V HN 0.213 nan 8.190 nan 0.000 0.487 167 L N 6.937 128.097 121.223 -0.105 0.000 2.361 167 L HA 0.294 4.630 4.340 -0.007 0.000 0.278 167 L C 0.366 177.242 176.870 0.010 0.000 1.113 167 L CA 0.444 55.259 54.840 -0.041 0.000 0.849 167 L CB 0.271 42.360 42.059 0.049 0.000 1.155 167 L HN 0.568 nan 8.230 nan 0.000 0.452 168 K N 7.033 127.409 120.400 -0.040 0.000 2.154 168 K HA 0.304 4.620 4.320 -0.007 0.000 0.264 168 K C -1.734 174.825 176.600 -0.068 0.000 1.008 168 K CA -1.308 54.917 56.287 -0.102 0.000 0.937 168 K CB 0.663 33.070 32.500 -0.155 0.000 1.002 168 K HN 0.446 nan 8.250 nan 0.000 0.469 169 P HA 0.013 nan 4.420 nan 0.000 0.230 169 P C 0.044 177.261 177.300 -0.139 0.000 1.168 169 P CA 0.481 63.529 63.100 -0.087 0.000 0.793 169 P CB 0.597 32.150 31.700 -0.245 0.000 0.851 170 G N 0.443 108.924 108.800 -0.531 0.000 2.694 170 G HA2 0.346 4.302 3.960 -0.007 0.000 0.290 170 G HA3 0.346 4.302 3.960 -0.007 0.000 0.290 170 G C -0.121 174.699 174.900 -0.134 0.000 1.386 170 G CA -0.395 44.552 45.100 -0.256 0.000 0.872 170 G HN -0.099 nan 8.290 nan 0.000 0.475 171 D N -1.027 119.409 120.400 0.060 0.000 2.317 171 D HA -0.044 4.592 4.640 -0.007 0.000 0.211 171 D C 1.369 177.724 176.300 0.092 0.000 0.966 171 D CA 0.459 54.506 54.000 0.078 0.000 0.876 171 D CB 0.402 41.238 40.800 0.060 0.000 0.927 171 D HN 0.407 nan 8.370 nan 0.000 0.519 172 R N -0.572 120.026 120.500 0.164 0.000 2.572 172 R HA 0.221 4.557 4.340 -0.007 0.000 0.370 172 R C -0.399 176.087 176.300 0.310 0.000 1.005 172 R CA -0.423 55.803 56.100 0.210 0.000 1.146 172 R CB 0.923 31.358 30.300 0.225 0.000 1.390 172 R HN 0.242 nan 8.270 nan 0.000 0.553 173 W N -0.706 120.629 121.300 0.057 0.000 3.066 173 W HA 0.603 5.260 4.660 -0.006 0.000 0.330 173 W C -0.208 176.342 176.519 0.051 0.000 1.253 173 W CA -0.622 56.747 57.345 0.040 0.000 1.187 173 W CB -0.013 29.463 29.460 0.027 0.000 1.434 173 W HN 0.161 nan 8.180 nan 0.000 0.572 174 G N 0.667 109.530 108.800 0.106 0.000 2.741 174 G HA2 0.400 4.356 3.960 -0.007 0.000 0.222 174 G HA3 0.400 4.356 3.960 -0.007 0.000 0.222 174 G C 0.161 175.001 174.900 -0.100 0.000 1.364 174 G CA 1.592 46.648 45.100 -0.073 0.000 0.866 174 G HN 2.815 nan 8.290 nan 0.000 0.555 175 G N -2.621 106.130 108.800 -0.082 0.000 2.204 175 G HA2 0.314 4.270 3.960 -0.007 0.000 0.153 175 G HA3 0.314 4.270 3.960 -0.007 0.000 0.153 175 G C 1.224 176.125 174.900 0.001 0.000 1.295 175 G CA 0.889 45.957 45.100 -0.053 0.000 1.257 175 G HN 1.973 nan 8.290 nan 0.000 0.495 176 S N 0.659 116.358 115.700 -0.002 0.000 2.419 176 S HA -0.088 4.378 4.470 -0.007 0.000 0.235 176 S C 2.548 177.172 174.600 0.040 0.000 1.019 176 S CA 2.481 60.694 58.200 0.021 0.000 0.982 176 S CB -0.348 62.855 63.200 0.005 0.000 0.789 176 S HN 1.579 nan 8.310 nan 0.000 0.490 177 S N -0.210 115.514 115.700 0.041 0.000 2.528 177 S HA 0.265 4.731 4.470 -0.007 0.000 0.219 177 S C 0.330 174.976 174.600 0.078 0.000 0.985 177 S CA 0.014 58.244 58.200 0.049 0.000 0.914 177 S CB 0.308 63.533 63.200 0.043 0.000 0.776 177 S HN 0.275 nan 8.310 nan 0.000 0.526 178 V N 0.043 120.019 119.914 0.102 0.000 2.839 178 V HA 0.575 4.691 4.120 -0.007 0.000 0.284 178 V C -1.080 175.118 176.094 0.172 0.000 1.397 178 V CA 0.398 62.799 62.300 0.167 0.000 0.938 178 V CB 1.315 33.249 31.823 0.185 0.000 1.112 178 V HN 0.436 nan 8.190 nan 0.000 0.443 179 T N 4.553 119.245 114.554 0.229 0.000 2.671 179 T HA 0.528 4.874 4.350 -0.007 0.000 0.300 179 T C -1.880 172.809 174.700 -0.018 0.000 1.238 179 T CA -0.489 61.694 62.100 0.140 0.000 1.020 179 T CB 1.992 70.915 68.868 0.092 0.000 1.503 179 T HN 0.820 nan 8.240 nan 0.000 0.497 180 N N 1.187 119.603 118.700 -0.475 0.000 2.531 180 N HA 0.394 5.130 4.740 -0.007 0.000 0.268 180 N C -2.224 172.643 175.510 -1.072 0.000 1.023 180 N CA -1.915 50.499 53.050 -1.060 0.000 0.896 180 N CB 2.004 39.254 38.487 -2.061 0.000 1.233 180 N HN 0.217 nan 8.380 nan 0.000 0.512 181 P HA -0.147 nan 4.420 nan 0.000 0.217 181 P C 1.282 178.007 177.300 -0.957 0.000 1.148 181 P CA 1.326 63.429 63.100 -1.662 0.000 0.828 181 P CB 0.246 31.385 31.700 -0.935 0.000 0.783 182 S N -2.521 112.847 115.700 -0.553 0.000 2.547 182 S HA -0.160 4.306 4.470 -0.007 0.000 0.235 182 S C 1.468 176.079 174.600 0.017 0.000 0.980 182 S CA 0.791 58.875 58.200 -0.192 0.000 0.941 182 S CB -1.242 61.882 63.200 -0.127 0.000 0.763 182 S HN 0.080 nan 8.310 nan 0.000 0.532 183 Y N 0.648 120.784 120.300 -0.273 0.000 2.517 183 Y HA 0.411 4.957 4.550 -0.007 0.000 0.281 183 Y C 0.421 176.342 175.900 0.036 0.000 1.125 183 Y CA -1.919 56.125 58.100 -0.093 0.000 1.283 183 Y CB -0.703 37.753 38.460 -0.006 0.000 1.042 183 Y HN 0.199 nan 8.280 nan 0.000 0.547 184 F N 0.998 120.946 119.950 -0.003 0.000 2.543 184 F HA 0.365 4.889 4.527 -0.005 0.000 0.375 184 F C 0.728 176.299 175.800 -0.383 0.000 1.075 184 F CA -1.304 56.659 58.000 -0.061 0.000 1.225 184 F CB 0.007 38.974 39.000 -0.055 0.000 1.099 184 F HN -0.095 nan 8.300 nan 0.000 0.561 185 A N 6.340 128.877 122.820 -0.472 0.000 3.370 185 A HA 0.512 4.828 4.320 -0.007 0.000 0.295 185 A C -1.921 174.925 177.584 -1.230 0.000 1.030 185 A CA -1.065 50.331 52.037 -1.068 0.000 0.883 185 A CB 0.325 18.355 19.000 -1.615 0.000 1.191 185 A HN 0.387 nan 8.150 nan 0.000 0.507 186 P HA -0.253 nan 4.420 nan 0.000 0.216 186 P C 1.871 179.036 177.300 -0.225 0.000 1.154 186 P CA 2.402 65.291 63.100 -0.351 0.000 0.865 186 P CB 0.329 31.894 31.700 -0.226 0.000 0.789 187 A N -1.577 121.175 122.820 -0.113 0.000 1.933 187 A HA -0.171 4.145 4.320 -0.007 0.000 0.218 187 A C 2.270 179.948 177.584 0.157 0.000 1.175 187 A CA 1.175 53.298 52.037 0.143 0.000 0.628 187 A CB -1.761 17.222 19.000 -0.029 0.000 0.814 187 A HN 0.267 nan 8.150 nan 0.000 0.444 188 W N -1.140 119.852 121.300 -0.513 0.000 2.358 188 W HA -0.222 4.433 4.660 -0.008 0.000 0.303 188 W C 2.114 178.056 176.519 -0.962 0.000 1.208 188 W CA 1.114 58.062 57.345 -0.661 0.000 1.274 188 W CB -0.558 28.447 29.460 -0.760 0.000 1.138 188 W HN 0.495 nan 8.180 nan 0.000 0.515 189 Y N 0.706 120.778 120.300 -0.380 0.000 2.181 189 Y HA -0.157 4.390 4.550 -0.006 0.000 0.288 189 Y C 2.238 178.048 175.900 -0.150 0.000 1.146 189 Y CA 0.655 58.555 58.100 -0.333 0.000 1.164 189 Y CB -1.439 37.099 38.460 0.130 0.000 0.982 189 Y HN -0.055 nan 8.280 nan 0.000 0.515 190 K N -0.259 120.132 120.400 -0.016 0.000 2.057 190 K HA -0.106 4.210 4.320 -0.007 0.000 0.207 190 K C 2.113 178.682 176.600 -0.052 0.000 1.049 190 K CA 1.455 57.660 56.287 -0.136 0.000 0.931 190 K CB -0.487 31.669 32.500 -0.573 0.000 0.714 190 K HN 0.103 nan 8.250 nan 0.000 0.440 191 V N 0.839 120.764 119.914 0.018 0.000 2.343 191 V HA -0.260 3.856 4.120 -0.007 0.000 0.247 191 V C 2.054 178.214 176.094 0.110 0.000 1.051 191 V CA 1.656 63.993 62.300 0.061 0.000 1.036 191 V CB -0.591 31.229 31.823 -0.006 0.000 0.654 191 V HN 0.214 nan 8.190 nan 0.000 0.451 192 Y N 0.754 121.019 120.300 -0.058 0.000 2.165 192 Y HA -0.182 4.363 4.550 -0.007 0.000 0.286 192 Y C 2.579 178.472 175.900 -0.013 0.000 1.155 192 Y CA 0.803 58.804 58.100 -0.164 0.000 1.164 192 Y CB -1.631 36.396 38.460 -0.723 0.000 0.978 192 Y HN 0.224 nan 8.280 nan 0.000 0.513 193 A N 0.079 123.028 122.820 0.214 0.000 1.877 193 A HA -0.255 4.061 4.320 -0.007 0.000 0.216 193 A C 2.196 179.870 177.584 0.149 0.000 1.186 193 A CA 1.963 54.142 52.037 0.236 0.000 0.620 193 A CB -0.801 18.322 19.000 0.205 0.000 0.822 193 A HN 0.552 nan 8.150 nan 0.000 0.443 194 Q N -2.356 117.514 119.800 0.118 0.000 2.119 194 Q HA -0.153 4.183 4.340 -0.007 0.000 0.201 194 Q C 2.031 178.102 176.000 0.118 0.000 0.972 194 Q CA 1.622 57.480 55.803 0.092 0.000 0.847 194 Q CB -0.293 28.492 28.738 0.080 0.000 0.903 194 Q HN 0.819 nan 8.270 nan 0.000 0.433 195 Y N 1.185 121.497 120.300 0.021 0.000 2.220 195 Y HA -0.187 4.360 4.550 -0.005 0.000 0.291 195 Y C 2.472 178.383 175.900 0.018 0.000 1.129 195 Y CA 1.819 59.922 58.100 0.005 0.000 1.161 195 Y CB -0.098 38.366 38.460 0.006 0.000 0.997 195 Y HN 0.170 nan 8.280 nan 0.000 0.522 196 T N -4.330 110.266 114.554 0.071 0.000 3.037 196 T HA 0.307 4.653 4.350 -0.007 0.000 0.252 196 T C 1.733 176.433 174.700 0.000 0.000 1.073 196 T CA 0.638 62.736 62.100 -0.004 0.000 1.091 196 T CB -0.142 68.795 68.868 0.115 0.000 0.935 196 T HN 0.575 nan 8.240 nan 0.000 0.488 197 G N 1.426 110.247 108.800 0.035 0.000 2.176 197 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.253 197 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.253 197 G C -0.166 174.760 174.900 0.042 0.000 0.979 197 G CA 0.102 45.215 45.100 0.022 0.000 0.641 197 G HN 0.711 nan 8.290 nan 0.000 0.530 198 D N 0.720 121.180 120.400 0.100 0.000 2.422 198 D HA 0.499 5.135 4.640 -0.007 0.000 0.227 198 D C 1.445 177.818 176.300 0.122 0.000 1.190 198 D CA 0.555 54.603 54.000 0.080 0.000 0.905 198 D CB 0.728 41.588 40.800 0.101 0.000 1.034 198 D HN 0.018 nan 8.370 nan 0.000 0.507 199 T N 3.121 117.695 114.554 0.032 0.000 3.051 199 T HA -0.065 4.281 4.350 -0.007 0.000 0.269 199 T C 1.724 176.421 174.700 -0.006 0.000 1.127 199 T CA 0.896 63.015 62.100 0.032 0.000 1.107 199 T CB 0.011 68.875 68.868 -0.006 0.000 0.898 199 T HN 0.375 nan 8.240 nan 0.000 0.517 200 R N -0.612 119.827 120.500 -0.102 0.000 2.159 200 R HA -0.085 4.251 4.340 -0.007 0.000 0.237 200 R C 1.886 178.121 176.300 -0.110 0.000 1.131 200 R CA 1.547 57.544 56.100 -0.172 0.000 0.982 200 R CB -0.304 29.791 30.300 -0.341 0.000 0.868 200 R HN 0.536 nan 8.270 nan 0.000 0.453 201 W N 1.371 122.694 121.300 0.038 0.000 2.392 201 W HA -0.106 4.550 4.660 -0.006 0.000 0.279 201 W C 1.832 178.374 176.519 0.037 0.000 1.225 201 W CA 0.438 57.853 57.345 0.118 0.000 1.233 201 W CB -0.198 29.397 29.460 0.224 0.000 1.122 201 W HN 0.121 nan 8.180 nan 0.000 0.561 202 N N 0.100 118.900 118.700 0.165 0.000 2.166 202 N HA -0.168 4.568 4.740 -0.007 0.000 0.186 202 N C 1.492 176.971 175.510 -0.051 0.000 1.019 202 N CA 1.307 54.391 53.050 0.056 0.000 0.856 202 N CB -0.499 37.986 38.487 -0.004 0.000 0.993 202 N HN 0.245 nan 8.380 nan 0.000 0.426 203 Q N 0.530 120.186 119.800 -0.239 0.000 2.167 203 Q HA 0.028 4.364 4.340 -0.007 0.000 0.202 203 Q C 2.232 178.024 176.000 -0.347 0.000 0.970 203 Q CA 0.456 55.959 55.803 -0.499 0.000 0.855 203 Q CB -0.355 27.606 28.738 -1.295 0.000 0.911 203 Q HN 0.141 nan 8.270 nan 0.000 0.438 204 V N 0.520 120.313 119.914 -0.202 0.000 2.295 204 V HA -0.292 3.824 4.120 -0.007 0.000 0.246 204 V C 2.158 178.230 176.094 -0.036 0.000 1.049 204 V CA 1.812 64.043 62.300 -0.116 0.000 1.024 204 V CB -1.221 30.478 31.823 -0.207 0.000 0.648 204 V HN 0.411 nan 8.190 nan 0.000 0.447 205 A N 0.034 122.940 122.820 0.143 0.000 1.883 205 A HA -0.272 4.044 4.320 -0.007 0.000 0.217 205 A C 2.007 179.643 177.584 0.087 0.000 1.186 205 A CA 2.106 54.267 52.037 0.206 0.000 0.624 205 A CB -0.702 18.446 19.000 0.246 0.000 0.822 205 A HN 0.549 nan 8.150 nan 0.000 0.444 206 D N -0.490 119.961 120.400 0.086 0.000 2.149 206 D HA -0.152 4.484 4.640 -0.007 0.000 0.198 206 D C 1.891 178.231 176.300 0.065 0.000 0.990 206 D CA 1.699 55.769 54.000 0.117 0.000 0.839 206 D CB -0.201 40.617 40.800 0.030 0.000 0.948 206 D HN 0.430 nan 8.370 nan 0.000 0.460 207 K N 0.845 121.232 120.400 -0.022 0.000 2.057 207 K HA -0.085 4.231 4.320 -0.007 0.000 0.207 207 K C 2.036 178.546 176.600 -0.149 0.000 1.049 207 K CA 1.002 57.258 56.287 -0.052 0.000 0.931 207 K CB -0.603 31.869 32.500 -0.047 0.000 0.714 207 K HN 0.119 nan 8.250 nan 0.000 0.440 208 C N 0.006 119.129 119.300 -0.295 0.000 2.413 208 C HA -0.112 4.344 4.460 -0.007 0.000 0.276 208 C C 2.344 177.219 174.990 -0.192 0.000 1.236 208 C CA 0.718 59.412 59.018 -0.540 0.000 1.735 208 C CB -1.187 26.173 27.740 -0.632 0.000 2.031 208 C HN 0.457 nan 8.230 nan 0.000 0.474 209 Y N 1.253 121.551 120.300 -0.003 0.000 2.224 209 Y HA -0.206 4.339 4.550 -0.007 0.000 0.289 209 Y C 2.627 178.554 175.900 0.045 0.000 1.146 209 Y CA 1.594 59.723 58.100 0.049 0.000 1.182 209 Y CB -0.927 37.551 38.460 0.030 0.000 0.983 209 Y HN 0.459 nan 8.280 nan 0.000 0.524 210 Q N -0.662 119.233 119.800 0.157 0.000 2.124 210 Q HA -0.167 4.169 4.340 -0.007 0.000 0.202 210 Q C 2.047 178.108 176.000 0.103 0.000 0.977 210 Q CA 1.349 57.215 55.803 0.105 0.000 0.850 210 Q CB -0.157 28.622 28.738 0.068 0.000 0.901 210 Q HN 0.380 nan 8.270 nan 0.000 0.429 211 I N 0.003 120.632 120.570 0.097 0.000 2.179 211 I HA -0.204 3.962 4.170 -0.007 0.000 0.242 211 I C 2.238 178.462 176.117 0.178 0.000 1.088 211 I CA 1.112 62.504 61.300 0.154 0.000 1.357 211 I CB -1.096 37.035 38.000 0.220 0.000 1.051 211 I HN 0.072 nan 8.210 nan 0.000 0.409 212 V N 0.947 120.982 119.914 0.200 0.000 2.407 212 V HA -0.256 3.860 4.120 -0.007 0.000 0.248 212 V C 2.595 178.758 176.094 0.115 0.000 1.055 212 V CA 1.902 64.300 62.300 0.162 0.000 1.049 212 V CB -0.709 31.255 31.823 0.235 0.000 0.662 212 V HN 0.351 nan 8.190 nan 0.000 0.455 213 E N 0.401 120.673 120.200 0.120 0.000 2.110 213 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 213 E C 2.194 178.817 176.600 0.038 0.000 0.988 213 E CA 1.346 57.789 56.400 0.070 0.000 0.804 213 E CB -0.182 29.560 29.700 0.069 0.000 0.745 213 E HN 0.566 nan 8.360 nan 0.000 0.458 214 E N -0.104 120.137 120.200 0.067 0.000 2.077 214 E HA -0.125 4.221 4.350 -0.007 0.000 0.193 214 E C 2.212 178.850 176.600 0.063 0.000 0.989 214 E CA 1.234 57.673 56.400 0.065 0.000 0.800 214 E CB -0.218 29.564 29.700 0.136 0.000 0.746 214 E HN 0.217 nan 8.360 nan 0.000 0.452 215 V N 1.816 121.800 119.914 0.116 0.000 2.568 215 V HA -0.243 3.873 4.120 -0.007 0.000 0.253 215 V C 2.144 178.248 176.094 0.017 0.000 1.072 215 V CA 1.563 63.946 62.300 0.138 0.000 1.084 215 V CB -0.460 31.397 31.823 0.056 0.000 0.676 215 V HN 0.225 nan 8.190 nan 0.000 0.469 216 K N 0.023 120.399 120.400 -0.040 0.000 2.281 216 K HA -0.182 4.134 4.320 -0.007 0.000 0.203 216 K C 2.046 178.544 176.600 -0.169 0.000 1.046 216 K CA 1.083 57.321 56.287 -0.082 0.000 0.938 216 K CB -0.184 32.284 32.500 -0.053 0.000 0.737 216 K HN 0.482 nan 8.250 nan 0.000 0.458 217 K N -0.337 119.860 120.400 -0.338 0.000 2.283 217 K HA -0.123 4.193 4.320 -0.007 0.000 0.202 217 K C 0.801 177.042 176.600 -0.597 0.000 1.048 217 K CA 1.125 57.060 56.287 -0.586 0.000 0.948 217 K CB 0.109 32.015 32.500 -0.990 0.000 0.742 217 K HN 0.225 nan 8.250 nan 0.000 0.458 218 Y N -0.327 119.988 120.300 0.024 0.000 2.500 218 Y HA 0.082 4.627 4.550 -0.007 0.000 0.246 218 Y C 0.856 176.747 175.900 -0.015 0.000 1.146 218 Y CA -0.605 57.521 58.100 0.043 0.000 1.230 218 Y CB 0.037 38.582 38.460 0.141 0.000 1.214 218 Y HN 0.114 nan 8.280 nan 0.000 0.526 219 N N -0.434 118.278 118.700 0.020 0.000 2.251 219 N HA 0.027 4.763 4.740 -0.007 0.000 0.217 219 N C -0.013 175.432 175.510 -0.108 0.000 1.124 219 N CA 0.189 53.192 53.050 -0.079 0.000 0.843 219 N CB -0.450 37.947 38.487 -0.150 0.000 1.024 219 N HN 0.091 nan 8.380 nan 0.000 0.501 220 N N 0.612 119.275 118.700 -0.062 0.000 2.721 220 N HA -0.192 4.544 4.740 -0.007 0.000 0.249 220 N C 0.830 176.293 175.510 -0.077 0.000 1.072 220 N CA 1.312 54.327 53.050 -0.058 0.000 0.710 220 N CB -1.570 36.888 38.487 -0.048 0.000 0.993 220 N HN 0.749 nan 8.380 nan 0.000 0.547 221 G N -2.169 106.581 108.800 -0.084 0.000 2.166 221 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.260 221 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.260 221 G C 0.911 175.750 174.900 -0.102 0.000 0.986 221 G CA 1.501 46.556 45.100 -0.075 0.000 0.683 221 G HN 1.292 nan 8.290 nan 0.000 0.527 222 T N -2.937 111.504 114.554 -0.189 0.000 3.081 222 T HA 0.408 4.754 4.350 -0.007 0.000 0.255 222 T C 2.504 177.022 174.700 -0.303 0.000 1.113 222 T CA 1.576 63.487 62.100 -0.315 0.000 1.082 222 T CB 0.190 68.614 68.868 -0.740 0.000 0.939 222 T HN 2.138 nan 8.240 nan 0.000 0.506 223 G N 1.350 110.027 108.800 -0.204 0.000 2.189 223 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.267 223 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.267 223 G C 0.018 174.804 174.900 -0.191 0.000 0.975 223 G CA 0.391 45.420 45.100 -0.118 0.000 0.644 223 G HN 0.647 nan 8.290 nan 0.000 0.537 224 L N 0.414 121.401 121.223 -0.393 0.000 2.436 224 L HA 0.590 4.926 4.340 -0.007 0.000 0.265 224 L C 1.074 177.755 176.870 -0.316 0.000 1.168 224 L CA -0.494 54.074 54.840 -0.453 0.000 0.815 224 L CB 1.243 42.879 42.059 -0.706 0.000 1.109 224 L HN 0.306 nan 8.230 nan 0.000 0.462 225 V N -0.166 119.607 119.914 -0.235 0.000 2.864 225 V HA 0.695 4.811 4.120 -0.007 0.000 0.314 225 V C -2.593 173.391 176.094 -0.183 0.000 1.073 225 V CA -2.185 59.926 62.300 -0.316 0.000 0.956 225 V CB 1.650 33.092 31.823 -0.635 0.000 1.023 225 V HN 0.549 nan 8.190 nan 0.000 0.435 226 P HA 0.327 nan 4.420 nan 0.000 0.279 226 P C -0.191 176.978 177.300 -0.218 0.000 1.252 226 P CA -0.076 62.873 63.100 -0.252 0.000 0.811 226 P CB 1.169 32.633 31.700 -0.393 0.000 1.035 227 D N 0.178 120.494 120.400 -0.140 0.000 2.123 227 D HA -0.110 4.526 4.640 -0.007 0.000 0.196 227 D C 0.064 176.014 176.300 -0.584 0.000 0.992 227 D CA 1.892 55.714 54.000 -0.296 0.000 0.833 227 D CB -0.046 40.727 40.800 -0.045 0.000 0.954 227 D HN 0.469 nan 8.370 nan 0.000 0.455 228 W N -0.996 120.269 121.300 -0.058 0.000 3.107 228 W HA 0.424 5.080 4.660 -0.007 0.000 0.331 228 W C -0.632 175.922 176.519 0.060 0.000 1.204 228 W CA -0.892 56.428 57.345 -0.041 0.000 1.184 228 W CB 1.456 30.921 29.460 0.007 0.000 1.421 228 W HN -0.022 nan 8.180 nan 0.000 0.544 229 C N -0.992 118.482 119.300 0.290 0.000 3.312 229 C HA 0.820 5.276 4.460 -0.007 0.000 0.332 229 C C 0.379 175.481 174.990 0.186 0.000 1.340 229 C CA -0.606 58.565 59.018 0.254 0.000 1.265 229 C CB 0.794 28.694 27.740 0.266 0.000 1.563 229 C HN 0.902 nan 8.230 nan 0.000 0.471 230 T N -0.837 113.797 114.554 0.134 0.000 2.754 230 T HA 0.532 4.878 4.350 -0.007 0.000 0.286 230 T C 1.274 176.046 174.700 0.120 0.000 0.997 230 T CA 0.312 62.473 62.100 0.102 0.000 0.982 230 T CB 0.758 69.657 68.868 0.052 0.000 1.027 230 T HN 2.076 nan 8.240 nan 0.000 0.529 231 A N 0.315 123.193 122.820 0.096 0.000 2.172 231 A HA 0.114 4.430 4.320 -0.007 0.000 0.216 231 A C 2.281 179.928 177.584 0.104 0.000 1.154 231 A CA 0.968 53.063 52.037 0.097 0.000 0.701 231 A CB -1.005 18.032 19.000 0.061 0.000 0.789 231 A HN 0.753 nan 8.150 nan 0.000 0.465 232 S N -1.417 114.346 115.700 0.104 0.000 2.575 232 S HA 0.351 4.817 4.470 -0.007 0.000 0.215 232 S C 1.419 176.142 174.600 0.206 0.000 0.966 232 S CA 0.636 58.913 58.200 0.129 0.000 0.911 232 S CB 0.042 63.299 63.200 0.094 0.000 0.780 232 S HN 1.502 nan 8.310 nan 0.000 0.514 233 G N 2.456 111.377 108.800 0.202 0.000 2.148 233 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.254 233 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.254 233 G C 0.275 175.331 174.900 0.260 0.000 0.981 233 G CA 0.592 45.861 45.100 0.282 0.000 0.670 233 G HN 0.694 nan 8.290 nan 0.000 0.528 234 T N -2.177 112.408 114.554 0.052 0.000 2.936 234 T HA 0.711 5.057 4.350 -0.007 0.000 0.282 234 T C -2.723 171.800 174.700 -0.296 0.000 1.003 234 T CA -1.972 59.968 62.100 -0.267 0.000 1.005 234 T CB 2.570 71.271 68.868 -0.278 0.000 1.097 234 T HN -0.015 nan 8.240 nan 0.000 0.532 235 P HA 0.343 nan 4.420 nan 0.000 0.265 235 P C -0.881 176.325 177.300 -0.157 0.000 1.193 235 P CA -0.171 62.602 63.100 -0.545 0.000 0.765 235 P CB 0.168 31.480 31.700 -0.646 0.000 0.823 236 A N 3.195 126.016 122.820 0.003 0.000 2.328 236 A HA 0.362 4.678 4.320 -0.007 0.000 0.284 236 A C 0.259 177.823 177.584 -0.035 0.000 1.160 236 A CA -0.161 51.890 52.037 0.024 0.000 0.818 236 A CB -0.078 18.992 19.000 0.116 0.000 1.087 236 A HN 0.476 nan 8.150 nan 0.000 0.504 237 S N 1.217 116.885 115.700 -0.053 0.000 2.544 237 S HA 0.378 4.844 4.470 -0.007 0.000 0.290 237 S C 1.454 175.998 174.600 -0.094 0.000 1.276 237 S CA 0.894 59.052 58.200 -0.070 0.000 1.075 237 S CB 0.347 63.511 63.200 -0.060 0.000 0.849 237 S HN 2.152 nan 8.310 nan 0.000 0.494 238 G N 2.272 111.020 108.800 -0.086 0.000 2.166 238 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.260 238 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.260 238 G C -0.152 174.670 174.900 -0.131 0.000 0.986 238 G CA 0.039 45.079 45.100 -0.099 0.000 0.683 238 G HN 0.595 nan 8.290 nan 0.000 0.527 239 Q N -0.155 119.572 119.800 -0.123 0.000 2.377 239 Q HA 0.595 4.931 4.340 -0.007 0.000 0.271 239 Q C 0.107 176.152 176.000 0.074 0.000 1.077 239 Q CA -0.361 55.344 55.803 -0.163 0.000 0.820 239 Q CB 1.741 30.209 28.738 -0.450 0.000 1.347 239 Q HN 0.324 nan 8.270 nan 0.000 0.444 240 S N 0.956 116.775 115.700 0.198 0.000 2.546 240 S HA -0.046 4.420 4.470 -0.007 0.000 0.290 240 S C 0.010 174.825 174.600 0.359 0.000 1.290 240 S CA 0.203 58.570 58.200 0.278 0.000 1.069 240 S CB 0.035 63.414 63.200 0.298 0.000 0.846 240 S HN 0.579 nan 8.310 nan 0.000 0.495 241 Y N 3.576 123.951 120.300 0.124 0.000 2.485 241 Y HA 0.342 4.887 4.550 -0.007 0.000 0.260 241 Y C 0.022 175.975 175.900 0.088 0.000 1.173 241 Y CA -0.729 57.425 58.100 0.089 0.000 1.252 241 Y CB 0.188 38.671 38.460 0.039 0.000 1.123 241 Y HN 0.600 nan 8.280 nan 0.000 0.524 242 D N -0.611 119.865 120.400 0.127 0.000 2.387 242 D HA 0.035 4.671 4.640 -0.007 0.000 0.255 242 D C -1.144 175.237 176.300 0.134 0.000 1.081 242 D CA -0.401 53.661 54.000 0.104 0.000 0.994 242 D CB 0.900 41.794 40.800 0.156 0.000 1.127 242 D HN 0.111 nan 8.370 nan 0.000 0.513 243 Y N 1.320 121.653 120.300 0.055 0.000 2.600 243 Y HA 0.166 4.712 4.550 -0.007 0.000 0.351 243 Y C 0.198 176.274 175.900 0.293 0.000 1.042 243 Y CA 0.449 58.623 58.100 0.123 0.000 1.333 243 Y CB -0.035 38.498 38.460 0.121 0.000 1.172 243 Y HN 0.142 nan 8.280 nan 0.000 0.517 244 K N 2.636 123.120 120.400 0.140 0.000 1.776 244 K HA 0.212 4.528 4.320 -0.007 0.000 0.262 244 K C 0.040 176.757 176.600 0.196 0.000 0.971 244 K CA -0.851 55.627 56.287 0.319 0.000 0.943 244 K CB 0.263 32.969 32.500 0.343 0.000 2.334 244 K HN 0.353 nan 8.250 nan 0.000 0.894 245 Y N 1.744 122.166 120.300 0.203 0.000 2.509 245 Y HA -0.118 4.428 4.550 -0.007 0.000 0.293 245 Y C 1.264 177.150 175.900 -0.024 0.000 1.133 245 Y CA 1.307 59.450 58.100 0.072 0.000 1.283 245 Y CB -0.237 38.281 38.460 0.097 0.000 1.001 245 Y HN 0.531 nan 8.280 nan 0.000 0.555 246 D N -0.359 120.073 120.400 0.054 0.000 2.154 246 D HA -0.070 4.566 4.640 -0.007 0.000 0.211 246 D C 2.312 178.508 176.300 -0.173 0.000 0.977 246 D CA 1.289 55.261 54.000 -0.046 0.000 0.869 246 D CB -0.435 40.242 40.800 -0.205 0.000 1.022 246 D HN 0.173 nan 8.370 nan 0.000 0.461 247 A N 0.241 122.880 122.820 -0.300 0.000 1.986 247 A HA -0.246 4.070 4.320 -0.007 0.000 0.220 247 A C 2.206 179.487 177.584 -0.506 0.000 1.171 247 A CA 2.167 53.963 52.037 -0.401 0.000 0.640 247 A CB -1.300 17.436 19.000 -0.440 0.000 0.811 247 A HN 0.286 nan 8.150 nan 0.000 0.451 248 T N -0.838 113.282 114.554 -0.723 0.000 2.822 248 T HA -0.196 4.150 4.350 -0.007 0.000 0.270 248 T C 1.885 176.436 174.700 -0.248 0.000 1.064 248 T CA 1.861 63.555 62.100 -0.677 0.000 1.131 248 T CB -0.370 67.787 68.868 -1.184 0.000 0.858 248 T HN 0.636 nan 8.240 nan 0.000 0.483 249 R N -0.868 119.556 120.500 -0.127 0.000 2.280 249 R HA 0.018 4.354 4.340 -0.007 0.000 0.207 249 R C 2.027 178.389 176.300 0.104 0.000 1.043 249 R CA 0.841 56.976 56.100 0.059 0.000 1.006 249 R CB -0.377 30.020 30.300 0.161 0.000 0.885 249 R HN 0.552 nan 8.270 nan 0.000 0.467 250 Y N 0.965 121.225 120.300 -0.067 0.000 2.114 250 Y HA -0.207 4.339 4.550 -0.007 0.000 0.282 250 Y C 2.243 178.130 175.900 -0.021 0.000 1.165 250 Y CA 1.792 59.850 58.100 -0.071 0.000 1.148 250 Y CB -0.695 37.743 38.460 -0.037 0.000 0.972 250 Y HN 0.016 nan 8.280 nan 0.000 0.504 251 G N -0.803 107.973 108.800 -0.039 0.000 2.432 251 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.219 251 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.219 251 G C 1.355 176.215 174.900 -0.066 0.000 1.135 251 G CA 0.758 45.784 45.100 -0.123 0.000 0.767 251 G HN 0.678 nan 8.290 nan 0.000 0.550 252 W N 1.624 122.814 121.300 -0.183 0.000 2.381 252 W HA 0.023 4.679 4.660 -0.006 0.000 0.321 252 W C 2.724 179.074 176.519 -0.283 0.000 1.196 252 W CA 1.342 58.569 57.345 -0.197 0.000 1.304 252 W CB -0.462 28.888 29.460 -0.184 0.000 1.166 252 W HN 0.058 nan 8.180 nan 0.000 0.473 253 R N -0.470 119.608 120.500 -0.704 0.000 2.096 253 R HA -0.141 4.195 4.340 -0.007 0.000 0.235 253 R C 2.264 178.143 176.300 -0.702 0.000 1.127 253 R CA 2.389 57.855 56.100 -1.056 0.000 0.968 253 R CB -1.078 28.607 30.300 -1.024 0.000 0.861 253 R HN 0.432 nan 8.270 nan 0.000 0.440 254 T N -2.295 111.927 114.554 -0.553 0.000 3.054 254 T HA 0.170 4.516 4.350 -0.007 0.000 0.259 254 T C 2.014 176.534 174.700 -0.299 0.000 1.092 254 T CA 0.597 62.437 62.100 -0.434 0.000 1.121 254 T CB 0.190 68.748 68.868 -0.517 0.000 0.912 254 T HN 0.183 nan 8.240 nan 0.000 0.489 255 A N 1.340 123.987 122.820 -0.287 0.000 1.969 255 A HA 0.127 4.443 4.320 -0.007 0.000 0.218 255 A C 2.500 179.977 177.584 -0.179 0.000 1.169 255 A CA 1.283 53.254 52.037 -0.109 0.000 0.635 255 A CB -1.047 17.993 19.000 0.067 0.000 0.810 255 A HN 0.408 nan 8.150 nan 0.000 0.445 256 V N 0.633 120.219 119.914 -0.546 0.000 2.392 256 V HA -0.273 3.843 4.120 -0.007 0.000 0.249 256 V C 2.334 178.066 176.094 -0.603 0.000 1.059 256 V CA 2.391 64.172 62.300 -0.866 0.000 1.051 256 V CB -0.763 30.363 31.823 -1.162 0.000 0.658 256 V HN 0.614 nan 8.190 nan 0.000 0.455 257 D N -1.151 119.090 120.400 -0.265 0.000 2.178 257 D HA -0.215 4.421 4.640 -0.007 0.000 0.201 257 D C 1.918 178.274 176.300 0.094 0.000 0.980 257 D CA 1.187 55.207 54.000 0.034 0.000 0.842 257 D CB -0.136 40.751 40.800 0.145 0.000 0.948 257 D HN 0.558 nan 8.370 nan 0.000 0.472 258 Y N 0.816 121.082 120.300 -0.056 0.000 2.133 258 Y HA -0.131 4.415 4.550 -0.007 0.000 0.287 258 Y C 2.503 178.409 175.900 0.011 0.000 1.134 258 Y CA 1.874 59.951 58.100 -0.039 0.000 1.133 258 Y CB -0.505 37.948 38.460 -0.013 0.000 0.987 258 Y HN -0.108 nan 8.280 nan 0.000 0.502 259 S N -0.551 115.104 115.700 -0.075 0.000 2.368 259 S HA -0.192 4.274 4.470 -0.007 0.000 0.225 259 S C 1.583 176.219 174.600 0.059 0.000 1.030 259 S CA 1.487 59.619 58.200 -0.114 0.000 0.999 259 S CB -0.559 62.439 63.200 -0.336 0.000 0.844 259 S HN 0.606 nan 8.310 nan 0.000 0.459 260 W N 0.106 121.221 121.300 -0.308 0.000 2.453 260 W HA 0.303 4.959 4.660 -0.008 0.000 0.289 260 W C 1.237 177.393 176.519 -0.606 0.000 1.215 260 W CA -0.061 56.952 57.345 -0.552 0.000 1.297 260 W CB -0.849 28.052 29.460 -0.932 0.000 1.113 260 W HN 0.275 nan 8.180 nan 0.000 0.551 261 F N -1.055 118.984 119.950 0.149 0.000 2.767 261 F HA 0.413 4.936 4.527 -0.006 0.000 0.323 261 F C 1.809 177.326 175.800 -0.472 0.000 1.091 261 F CA 0.257 58.251 58.000 -0.010 0.000 1.192 261 F CB -0.174 38.836 39.000 0.017 0.000 1.056 261 F HN -0.032 nan 8.300 nan 0.000 0.571 262 G N 1.084 109.425 108.800 -0.765 0.000 2.160 262 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.251 262 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.251 262 G C -0.034 174.623 174.900 -0.405 0.000 1.008 262 G CA 0.234 44.511 45.100 -1.370 0.000 0.724 262 G HN 0.346 nan 8.290 nan 0.000 0.514 263 D N 0.132 120.476 120.400 -0.093 0.000 2.412 263 D HA 0.136 4.772 4.640 -0.007 0.000 0.257 263 D C 1.556 177.878 176.300 0.035 0.000 1.217 263 D CA -0.076 53.909 54.000 -0.024 0.000 0.897 263 D CB 0.606 41.413 40.800 0.012 0.000 1.132 263 D HN 0.278 nan 8.370 nan 0.000 0.493 264 Q N 3.459 123.235 119.800 -0.040 0.000 2.297 264 Q HA -0.093 4.243 4.340 -0.007 0.000 0.204 264 Q C 1.815 177.748 176.000 -0.112 0.000 0.962 264 Q CA 0.788 56.571 55.803 -0.033 0.000 0.879 264 Q CB 0.125 28.845 28.738 -0.030 0.000 0.947 264 Q HN 0.551 nan 8.270 nan 0.000 0.462 265 R N 0.306 120.661 120.500 -0.241 0.000 2.075 265 R HA -0.030 4.306 4.340 -0.007 0.000 0.232 265 R C 2.300 178.511 176.300 -0.148 0.000 1.126 265 R CA 1.154 57.065 56.100 -0.314 0.000 0.963 265 R CB -0.394 29.435 30.300 -0.785 0.000 0.858 265 R HN 0.180 nan 8.270 nan 0.000 0.435 266 A N 1.773 124.539 122.820 -0.090 0.000 1.908 266 A HA -0.245 4.071 4.320 -0.007 0.000 0.218 266 A C 2.097 179.675 177.584 -0.010 0.000 1.181 266 A CA 1.727 53.831 52.037 0.112 0.000 0.627 266 A CB -0.416 18.690 19.000 0.177 0.000 0.818 266 A HN 0.276 nan 8.150 nan 0.000 0.445 267 K N -0.314 120.012 120.400 -0.123 0.000 2.026 267 K HA -0.060 4.256 4.320 -0.007 0.000 0.208 267 K C 2.140 178.657 176.600 -0.138 0.000 1.048 267 K CA 1.317 57.422 56.287 -0.303 0.000 0.929 267 K CB -0.386 31.740 32.500 -0.622 0.000 0.713 267 K HN 0.324 nan 8.250 nan 0.000 0.439 268 A N 1.566 124.337 122.820 -0.081 0.000 1.908 268 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 268 A C 1.803 179.393 177.584 0.011 0.000 1.181 268 A CA 1.912 53.931 52.037 -0.031 0.000 0.627 268 A CB -0.680 18.305 19.000 -0.026 0.000 0.818 268 A HN 0.427 nan 8.150 nan 0.000 0.445 269 N N -0.367 118.361 118.700 0.046 0.000 2.135 269 N HA -0.103 4.633 4.740 -0.007 0.000 0.186 269 N C 1.674 177.249 175.510 0.107 0.000 1.027 269 N CA 1.552 54.671 53.050 0.114 0.000 0.849 269 N CB -0.923 37.697 38.487 0.221 0.000 1.002 269 N HN 0.490 nan 8.380 nan 0.000 0.425 270 C N 1.082 120.412 119.300 0.050 0.000 2.435 270 C HA -0.023 4.433 4.460 -0.007 0.000 0.279 270 C C 2.102 177.129 174.990 0.062 0.000 1.321 270 C CA 0.221 59.262 59.018 0.039 0.000 1.752 270 C CB -0.771 26.958 27.740 -0.019 0.000 1.959 270 C HN 0.391 nan 8.230 nan 0.000 0.500 271 D N 0.612 121.035 120.400 0.038 0.000 2.117 271 D HA -0.120 4.516 4.640 -0.007 0.000 0.197 271 D C 2.160 178.463 176.300 0.006 0.000 0.987 271 D CA 1.238 55.282 54.000 0.073 0.000 0.829 271 D CB -0.363 40.486 40.800 0.082 0.000 0.961 271 D HN 0.473 nan 8.370 nan 0.000 0.460 272 M N -0.097 119.510 119.600 0.011 0.000 2.086 272 M HA -0.129 4.347 4.480 -0.007 0.000 0.261 272 M C 2.387 178.679 176.300 -0.014 0.000 1.067 272 M CA 0.975 56.262 55.300 -0.022 0.000 1.116 272 M CB -0.362 32.233 32.600 -0.007 0.000 1.348 272 M HN 0.046 nan 8.290 nan 0.000 0.407 273 L N 0.021 121.284 121.223 0.067 0.000 2.017 273 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 273 L C 2.380 179.403 176.870 0.256 0.000 1.073 273 L CA 1.597 56.525 54.840 0.146 0.000 0.745 273 L CB -0.429 41.787 42.059 0.261 0.000 0.894 273 L HN 0.263 nan 8.230 nan 0.000 0.432 274 T N -0.570 114.101 114.554 0.196 0.000 2.746 274 T HA -0.260 4.086 4.350 -0.007 0.000 0.267 274 T C 1.840 176.568 174.700 0.046 0.000 1.039 274 T CA 1.773 64.031 62.100 0.264 0.000 1.142 274 T CB -0.193 68.834 68.868 0.265 0.000 0.866 274 T HN 0.306 nan 8.240 nan 0.000 0.444 275 K N 0.148 120.285 120.400 -0.438 0.000 2.103 275 K HA -0.126 4.190 4.320 -0.007 0.000 0.207 275 K C 2.061 178.461 176.600 -0.334 0.000 1.048 275 K CA 1.233 57.038 56.287 -0.803 0.000 0.930 275 K CB -0.326 31.709 32.500 -0.774 0.000 0.716 275 K HN 0.324 nan 8.250 nan 0.000 0.444 276 F N 0.675 120.435 119.950 -0.316 0.000 2.095 276 F HA -0.186 4.337 4.527 -0.006 0.000 0.298 276 F C 1.517 177.089 175.800 -0.381 0.000 1.104 276 F CA 1.530 59.295 58.000 -0.391 0.000 1.232 276 F CB -0.427 38.237 39.000 -0.560 0.000 0.987 276 F HN -0.037 nan 8.300 nan 0.000 0.475 277 F N 0.622 120.451 119.950 -0.201 0.000 2.365 277 F HA 0.013 4.536 4.527 -0.007 0.000 0.300 277 F C 2.507 178.236 175.800 -0.117 0.000 1.090 277 F CA 0.899 58.811 58.000 -0.147 0.000 1.408 277 F CB -1.284 37.832 39.000 0.193 0.000 1.060 277 F HN 0.096 nan 8.300 nan 0.000 0.534 278 A N 0.120 122.848 122.820 -0.153 0.000 2.121 278 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 278 A C 2.275 179.622 177.584 -0.394 0.000 1.154 278 A CA 0.978 52.629 52.037 -0.644 0.000 0.679 278 A CB -0.576 18.064 19.000 -0.600 0.000 0.795 278 A HN 0.323 nan 8.150 nan 0.000 0.458 279 R N -0.169 120.116 120.500 -0.358 0.000 2.083 279 R HA -0.124 4.212 4.340 -0.007 0.000 0.237 279 R C 0.854 177.029 176.300 -0.209 0.000 1.137 279 R CA 1.645 57.569 56.100 -0.293 0.000 0.951 279 R CB -0.241 29.834 30.300 -0.375 0.000 0.851 279 R HN 0.421 nan 8.270 nan 0.000 0.434 280 D N -1.200 119.091 120.400 -0.182 0.000 2.389 280 D HA 0.161 4.797 4.640 -0.007 0.000 0.206 280 D C 0.792 177.089 176.300 -0.005 0.000 1.055 280 D CA 0.891 54.848 54.000 -0.071 0.000 0.856 280 D CB 0.763 41.554 40.800 -0.015 0.000 0.957 280 D HN 0.343 nan 8.370 nan 0.000 0.509 281 G N 0.622 109.427 108.800 0.008 0.000 2.756 281 G HA2 -0.094 3.862 3.960 -0.007 0.000 0.678 281 G HA3 -0.094 3.862 3.960 -0.007 0.000 0.678 281 G C 0.944 176.049 174.900 0.341 0.000 1.349 281 G CA -0.149 45.033 45.100 0.137 0.000 0.847 281 G HN 0.260 nan 8.290 nan 0.000 0.548 282 A N 0.216 123.301 122.820 0.442 0.000 1.902 282 A HA -0.017 4.299 4.320 -0.007 0.000 0.217 282 A C 2.304 180.044 177.584 0.260 0.000 1.181 282 A CA 2.710 54.943 52.037 0.327 0.000 0.623 282 A CB -0.517 18.620 19.000 0.228 0.000 0.818 282 A HN 1.627 nan 8.150 nan 0.000 0.443 283 K N -0.862 119.613 120.400 0.125 0.000 2.283 283 K HA 0.029 4.345 4.320 -0.007 0.000 0.202 283 K C 1.507 177.934 176.600 -0.288 0.000 1.048 283 K CA 1.298 57.516 56.287 -0.114 0.000 0.948 283 K CB -0.459 31.986 32.500 -0.092 0.000 0.742 283 K HN 0.264 nan 8.250 nan 0.000 0.458 284 G N 1.464 110.259 108.800 -0.008 0.000 3.042 284 G HA2 0.132 4.088 3.960 -0.007 0.000 0.212 284 G HA3 0.132 4.088 3.960 -0.007 0.000 0.212 284 G C 0.422 175.449 174.900 0.212 0.000 1.166 284 G CA -0.480 44.645 45.100 0.040 0.000 0.767 284 G HN 0.139 nan 8.290 nan 0.000 0.546 285 I N 1.802 122.589 120.570 0.361 0.000 2.683 285 I HA 0.150 4.316 4.170 -0.007 0.000 0.286 285 I C 0.625 177.003 176.117 0.436 0.000 1.175 285 I CA -0.099 61.497 61.300 0.493 0.000 1.429 285 I CB 0.893 39.102 38.000 0.350 0.000 1.371 285 I HN -0.033 nan 8.210 nan 0.000 0.569 286 V N 2.422 122.538 119.914 0.336 0.000 3.155 286 V HA 0.487 4.603 4.120 -0.007 0.000 0.313 286 V C -0.060 175.777 176.094 -0.429 0.000 1.162 286 V CA -0.825 61.451 62.300 -0.039 0.000 1.048 286 V CB 1.941 33.669 31.823 -0.159 0.000 1.092 286 V HN 0.758 nan 8.190 nan 0.000 0.447 287 D N -0.005 119.953 120.400 -0.737 0.000 2.706 287 D HA 0.476 5.112 4.640 -0.007 0.000 0.236 287 D C 0.302 176.053 176.300 -0.914 0.000 1.231 287 D CA 0.502 53.559 54.000 -1.572 0.000 0.828 287 D CB 0.180 40.449 40.800 -0.884 0.000 1.015 287 D HN 1.413 nan 8.370 nan 0.000 0.484 288 G N -0.130 108.328 108.800 -0.571 0.000 2.299 288 G HA2 0.389 4.345 3.960 -0.007 0.000 0.312 288 G HA3 0.389 4.345 3.960 -0.007 0.000 0.312 288 G C -2.012 172.747 174.900 -0.235 0.000 1.654 288 G CA -0.986 44.029 45.100 -0.143 0.000 0.912 288 G HN 0.039 nan 8.290 nan 0.000 0.667 289 Y N 0.333 120.748 120.300 0.191 0.000 2.553 289 Y HA 0.709 5.255 4.550 -0.007 0.000 0.347 289 Y C 0.943 176.886 175.900 0.072 0.000 1.019 289 Y CA -0.542 57.624 58.100 0.109 0.000 1.032 289 Y CB 2.190 40.675 38.460 0.042 0.000 1.284 289 Y HN 0.801 nan 8.280 nan 0.000 0.466 290 T N -0.916 113.743 114.554 0.175 0.000 2.802 290 T HA 0.179 4.525 4.350 -0.007 0.000 0.305 290 T C 1.199 175.893 174.700 -0.009 0.000 1.053 290 T CA -0.346 61.806 62.100 0.087 0.000 1.058 290 T CB 0.422 69.331 68.868 0.068 0.000 0.988 290 T HN 0.734 nan 8.240 nan 0.000 0.539 291 I N -1.108 119.405 120.570 -0.095 0.000 3.176 291 I HA -0.029 4.137 4.170 -0.007 0.000 0.275 291 I C 1.859 177.838 176.117 -0.230 0.000 1.298 291 I CA 0.593 61.762 61.300 -0.219 0.000 1.445 291 I CB -0.591 37.232 38.000 -0.295 0.000 1.075 291 I HN 0.577 nan 8.210 nan 0.000 0.482 292 Q N 1.738 121.461 119.800 -0.129 0.000 2.403 292 Q HA 0.186 4.522 4.340 -0.007 0.000 0.203 292 Q C 1.433 177.344 176.000 -0.148 0.000 0.932 292 Q CA 0.666 56.402 55.803 -0.111 0.000 0.945 292 Q CB 0.729 29.457 28.738 -0.017 0.000 1.045 292 Q HN 0.847 nan 8.270 nan 0.000 0.511 293 G N 0.789 109.463 108.800 -0.209 0.000 2.179 293 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.220 293 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.220 293 G C 0.089 175.119 174.900 0.216 0.000 0.990 293 G CA -0.045 44.957 45.100 -0.163 0.000 0.646 293 G HN 0.235 nan 8.290 nan 0.000 0.517 294 S N 1.449 117.240 115.700 0.150 0.000 2.499 294 S HA 0.428 4.894 4.470 -0.007 0.000 0.275 294 S C 0.537 175.232 174.600 0.159 0.000 1.257 294 S CA -0.283 58.009 58.200 0.153 0.000 1.050 294 S CB 1.109 64.359 63.200 0.085 0.000 0.937 294 S HN 0.419 nan 8.310 nan 0.000 0.490 295 K N 2.630 123.092 120.400 0.103 0.000 2.412 295 K HA 0.138 4.454 4.320 -0.007 0.000 0.281 295 K C 0.906 177.460 176.600 -0.077 0.000 1.027 295 K CA 0.144 56.372 56.287 -0.098 0.000 0.989 295 K CB 0.193 32.623 32.500 -0.116 0.000 0.935 295 K HN 0.679 nan 8.250 nan 0.000 0.475 296 I N -2.054 118.442 120.570 -0.123 0.000 4.338 296 I HA 0.225 4.391 4.170 -0.007 0.000 0.329 296 I C 0.058 176.133 176.117 -0.069 0.000 1.378 296 I CA -0.355 60.914 61.300 -0.052 0.000 1.170 296 I CB 1.104 39.108 38.000 0.007 0.000 1.206 296 I HN 0.257 nan 8.210 nan 0.000 0.432 297 S N 0.776 116.391 115.700 -0.143 0.000 2.565 297 S HA 0.471 4.937 4.470 -0.007 0.000 0.269 297 S C -0.919 173.577 174.600 -0.174 0.000 1.153 297 S CA -0.600 57.528 58.200 -0.120 0.000 0.835 297 S CB 1.567 64.714 63.200 -0.088 0.000 1.122 297 S HN 0.328 nan 8.310 nan 0.000 0.462 298 N N 2.124 120.760 118.700 -0.107 0.000 2.387 298 N HA 0.168 4.904 4.740 -0.007 0.000 0.259 298 N C -1.277 174.211 175.510 -0.036 0.000 1.369 298 N CA -0.276 52.723 53.050 -0.085 0.000 0.867 298 N CB 0.451 38.906 38.487 -0.053 0.000 1.341 298 N HN 0.484 nan 8.380 nan 0.000 0.495 299 N N 0.774 119.448 118.700 -0.042 0.000 2.479 299 N HA 0.035 4.771 4.740 -0.007 0.000 0.285 299 N C -0.595 174.946 175.510 0.051 0.000 1.075 299 N CA 0.087 53.148 53.050 0.018 0.000 0.967 299 N CB 1.410 39.913 38.487 0.028 0.000 1.137 299 N HN 0.227 nan 8.380 nan 0.000 0.472 300 H N 2.386 121.455 119.070 -0.001 0.000 2.661 300 H HA 0.198 4.750 4.556 -0.007 0.000 0.290 300 H C -0.897 174.463 175.328 0.054 0.000 1.082 300 H CA -0.517 55.546 56.048 0.025 0.000 1.234 300 H CB 0.200 29.982 29.762 0.034 0.000 1.387 300 H HN 0.723 nan 8.280 nan 0.000 0.476 301 N N 2.354 120.973 118.700 -0.134 0.000 2.853 301 N HA 0.235 4.971 4.740 -0.007 0.000 0.258 301 N C 0.126 175.601 175.510 -0.058 0.000 1.444 301 N CA -0.331 52.689 53.050 -0.051 0.000 0.837 301 N CB 0.632 39.174 38.487 0.092 0.000 1.489 301 N HN 0.235 nan 8.380 nan 0.000 0.529 302 A N -0.389 122.417 122.820 -0.023 0.000 2.168 302 A HA 0.027 4.343 4.320 -0.007 0.000 0.215 302 A C 1.437 178.964 177.584 -0.094 0.000 1.152 302 A CA 1.126 53.119 52.037 -0.073 0.000 0.716 302 A CB -1.007 17.956 19.000 -0.063 0.000 0.794 302 A HN 0.612 nan 8.150 nan 0.000 0.465 303 S N -1.238 114.469 115.700 0.011 0.000 2.453 303 S HA 0.031 4.497 4.470 -0.007 0.000 0.231 303 S C 0.916 175.277 174.600 -0.398 0.000 1.005 303 S CA 0.983 59.102 58.200 -0.137 0.000 0.949 303 S CB -0.302 62.964 63.200 0.110 0.000 0.774 303 S HN 0.631 nan 8.310 nan 0.000 0.510 304 F N -0.464 119.374 119.950 -0.187 0.000 2.752 304 F HA 0.459 4.982 4.527 -0.006 0.000 0.310 304 F C 1.454 177.146 175.800 -0.179 0.000 1.097 304 F CA -0.490 57.420 58.000 -0.150 0.000 1.238 304 F CB -0.081 38.882 39.000 -0.062 0.000 1.061 304 F HN 0.097 nan 8.300 nan 0.000 0.591 305 I N -0.306 120.224 120.570 -0.067 0.000 2.270 305 I HA -0.043 4.123 4.170 -0.007 0.000 0.239 305 I C 2.744 178.771 176.117 -0.150 0.000 1.080 305 I CA 1.402 62.629 61.300 -0.122 0.000 1.383 305 I CB -1.005 36.899 38.000 -0.159 0.000 1.097 305 I HN 0.146 nan 8.210 nan 0.000 0.420 306 G N 1.808 110.508 108.800 -0.168 0.000 2.440 306 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.218 306 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.218 306 G C -0.697 174.130 174.900 -0.121 0.000 1.154 306 G CA 0.845 45.849 45.100 -0.160 0.000 0.767 306 G HN 0.303 nan 8.290 nan 0.000 0.552 307 P HA -0.011 nan 4.420 nan 0.000 0.218 307 P C 2.024 179.310 177.300 -0.023 0.000 1.149 307 P CA 0.581 63.653 63.100 -0.047 0.000 0.817 307 P CB 0.005 31.654 31.700 -0.084 0.000 0.785 308 V N 0.131 119.973 119.914 -0.121 0.000 2.358 308 V HA -0.208 3.908 4.120 -0.007 0.000 0.246 308 V C 2.469 178.502 176.094 -0.102 0.000 1.047 308 V CA 2.065 64.267 62.300 -0.163 0.000 1.035 308 V CB -1.756 29.807 31.823 -0.434 0.000 0.658 308 V HN 0.093 nan 8.190 nan 0.000 0.452 309 A N 0.299 123.053 122.820 -0.110 0.000 1.908 309 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 309 A C 2.445 180.041 177.584 0.019 0.000 1.181 309 A CA 2.272 54.265 52.037 -0.074 0.000 0.627 309 A CB -0.812 18.158 19.000 -0.050 0.000 0.818 309 A HN 0.572 nan 8.150 nan 0.000 0.445 310 A N -0.121 122.759 122.820 0.100 0.000 1.877 310 A HA 0.124 4.440 4.320 -0.007 0.000 0.216 310 A C 2.538 180.261 177.584 0.232 0.000 1.186 310 A CA 2.275 54.485 52.037 0.288 0.000 0.620 310 A CB -1.146 18.103 19.000 0.416 0.000 0.822 310 A HN 1.168 nan 8.150 nan 0.000 0.443 311 A N 0.277 123.171 122.820 0.124 0.000 1.940 311 A HA -0.126 4.190 4.320 -0.007 0.000 0.219 311 A C 2.460 180.105 177.584 0.101 0.000 1.176 311 A CA 2.389 54.481 52.037 0.091 0.000 0.631 311 A CB -1.011 18.045 19.000 0.092 0.000 0.814 311 A HN 1.137 nan 8.150 nan 0.000 0.446 312 S N -0.849 114.899 115.700 0.080 0.000 2.474 312 S HA -0.111 4.355 4.470 -0.007 0.000 0.235 312 S C 1.805 176.456 174.600 0.085 0.000 0.997 312 S CA 1.319 59.570 58.200 0.085 0.000 0.949 312 S CB -0.517 62.668 63.200 -0.025 0.000 0.766 312 S HN 0.412 nan 8.310 nan 0.000 0.517 313 M N 2.529 122.179 119.600 0.082 0.000 2.358 313 M HA -0.062 4.414 4.480 -0.007 0.000 0.264 313 M C 2.354 178.741 176.300 0.144 0.000 1.064 313 M CA 1.821 57.174 55.300 0.088 0.000 1.093 313 M CB -1.924 30.710 32.600 0.056 0.000 1.401 313 M HN 0.753 nan 8.290 nan 0.000 0.440 314 T N -2.855 111.749 114.554 0.084 0.000 3.118 314 T HA 0.227 4.573 4.350 -0.007 0.000 0.260 314 T C 1.348 175.983 174.700 -0.109 0.000 1.139 314 T CA 0.990 63.020 62.100 -0.116 0.000 1.085 314 T CB -0.194 68.497 68.868 -0.296 0.000 0.934 314 T HN 0.598 nan 8.240 nan 0.000 0.518 315 G N 0.358 109.184 108.800 0.043 0.000 2.138 315 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.193 315 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.193 315 G C 0.230 175.171 174.900 0.068 0.000 0.998 315 G CA 0.299 45.434 45.100 0.057 0.000 0.668 315 G HN 0.540 nan 8.290 nan 0.000 0.516 316 Y N 1.358 121.685 120.300 0.044 0.000 2.165 316 Y HA 0.187 4.733 4.550 -0.007 0.000 0.286 316 Y C 0.757 176.712 175.900 0.092 0.000 1.155 316 Y CA 2.165 60.306 58.100 0.069 0.000 1.164 316 Y CB 0.496 39.020 38.460 0.107 0.000 0.978 316 Y HN 0.274 nan 8.280 nan 0.000 0.513 317 D N -0.980 119.282 120.400 -0.230 0.000 2.419 317 D HA 0.112 4.748 4.640 -0.007 0.000 0.219 317 D C 0.037 176.357 176.300 0.033 0.000 1.349 317 D CA -0.212 53.635 54.000 -0.254 0.000 0.964 317 D CB 0.235 40.767 40.800 -0.445 0.000 1.463 317 D HN 0.274 nan 8.370 nan 0.000 0.573 318 L N 2.899 124.128 121.223 0.010 0.000 2.291 318 L HA -0.030 4.306 4.340 -0.007 0.000 0.214 318 L C 1.994 178.898 176.870 0.058 0.000 1.120 318 L CA 0.605 55.469 54.840 0.039 0.000 0.799 318 L CB -0.225 41.847 42.059 0.022 0.000 0.925 318 L HN 0.351 nan 8.230 nan 0.000 0.446 319 N N 0.376 119.116 118.700 0.067 0.000 2.106 319 N HA -0.241 4.495 4.740 -0.007 0.000 0.188 319 N C 1.769 177.388 175.510 0.182 0.000 1.029 319 N CA 1.094 54.200 53.050 0.094 0.000 0.848 319 N CB -0.157 38.371 38.487 0.069 0.000 1.007 319 N HN 0.163 nan 8.380 nan 0.000 0.423 320 F N 1.324 121.299 119.950 0.042 0.000 2.171 320 F HA 0.043 4.566 4.527 -0.007 0.000 0.300 320 F C 2.129 177.991 175.800 0.103 0.000 1.090 320 F CA 1.193 59.248 58.000 0.091 0.000 1.293 320 F CB -1.008 38.081 39.000 0.150 0.000 1.013 320 F HN 0.132 nan 8.300 nan 0.000 0.486 321 A N 0.369 123.202 122.820 0.022 0.000 1.883 321 A HA -0.287 4.029 4.320 -0.007 0.000 0.217 321 A C 2.411 179.986 177.584 -0.016 0.000 1.186 321 A CA 2.071 54.064 52.037 -0.073 0.000 0.624 321 A CB -0.955 18.046 19.000 0.002 0.000 0.822 321 A HN 0.465 nan 8.150 nan 0.000 0.444 322 K N -0.644 119.781 120.400 0.042 0.000 2.057 322 K HA -0.193 4.123 4.320 -0.007 0.000 0.207 322 K C 1.813 178.484 176.600 0.118 0.000 1.049 322 K CA 1.556 57.891 56.287 0.080 0.000 0.931 322 K CB -0.145 32.392 32.500 0.062 0.000 0.714 322 K HN 0.411 nan 8.250 nan 0.000 0.440 323 E N 0.912 121.171 120.200 0.099 0.000 2.110 323 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 323 E C 2.130 178.754 176.600 0.039 0.000 0.988 323 E CA 0.968 57.433 56.400 0.108 0.000 0.804 323 E CB -0.176 29.645 29.700 0.201 0.000 0.745 323 E HN 0.386 nan 8.360 nan 0.000 0.458 324 L N -0.114 121.058 121.223 -0.085 0.000 2.093 324 L HA -0.178 4.158 4.340 -0.007 0.000 0.208 324 L C 2.549 179.388 176.870 -0.051 0.000 1.085 324 L CA 1.036 55.790 54.840 -0.144 0.000 0.755 324 L CB -0.514 41.341 42.059 -0.339 0.000 0.904 324 L HN 0.117 nan 8.230 nan 0.000 0.435 325 Y N 1.163 121.414 120.300 -0.083 0.000 2.097 325 Y HA -0.285 4.261 4.550 -0.007 0.000 0.282 325 Y C 2.741 178.626 175.900 -0.025 0.000 1.152 325 Y CA 1.584 59.654 58.100 -0.051 0.000 1.136 325 Y CB -0.193 38.244 38.460 -0.039 0.000 0.975 325 Y HN -0.040 nan 8.280 nan 0.000 0.498 326 R N -0.221 120.261 120.500 -0.030 0.000 2.105 326 R HA -0.201 4.135 4.340 -0.007 0.000 0.239 326 R C 2.181 178.405 176.300 -0.127 0.000 1.135 326 R CA 1.667 57.714 56.100 -0.089 0.000 0.967 326 R CB -0.338 30.000 30.300 0.064 0.000 0.861 326 R HN 0.320 nan 8.270 nan 0.000 0.442 327 E N -0.031 120.130 120.200 -0.066 0.000 2.106 327 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 327 E C 1.635 178.176 176.600 -0.098 0.000 0.984 327 E CA 1.549 57.934 56.400 -0.027 0.000 0.806 327 E CB -0.004 29.727 29.700 0.053 0.000 0.750 327 E HN 0.157 nan 8.360 nan 0.000 0.458 328 T N -0.299 114.152 114.554 -0.173 0.000 2.746 328 T HA -0.134 4.212 4.350 -0.007 0.000 0.267 328 T C 1.855 176.422 174.700 -0.221 0.000 1.039 328 T CA 1.429 63.408 62.100 -0.202 0.000 1.142 328 T CB -0.324 68.414 68.868 -0.216 0.000 0.866 328 T HN 0.009 nan 8.240 nan 0.000 0.444 329 V N 1.641 121.361 119.914 -0.323 0.000 2.295 329 V HA -0.145 3.971 4.120 -0.007 0.000 0.246 329 V C 2.880 178.896 176.094 -0.130 0.000 1.049 329 V CA 1.692 63.840 62.300 -0.254 0.000 1.024 329 V CB -1.161 30.456 31.823 -0.343 0.000 0.648 329 V HN 0.530 nan 8.190 nan 0.000 0.447 330 A N -0.577 122.183 122.820 -0.102 0.000 1.969 330 A HA -0.026 4.290 4.320 -0.007 0.000 0.218 330 A C 1.291 178.865 177.584 -0.017 0.000 1.169 330 A CA 1.015 53.030 52.037 -0.036 0.000 0.635 330 A CB -0.291 18.707 19.000 -0.003 0.000 0.810 330 A HN 0.365 nan 8.150 nan 0.000 0.445 331 V N 0.958 120.849 119.914 -0.039 0.000 2.318 331 V HA 0.335 4.451 4.120 -0.007 0.000 0.271 331 V C -0.094 175.976 176.094 -0.039 0.000 1.030 331 V CA -0.413 61.867 62.300 -0.034 0.000 0.844 331 V CB 0.805 32.571 31.823 -0.095 0.000 1.015 331 V HN 0.412 nan 8.190 nan 0.000 0.460 332 K N 3.398 123.796 120.400 -0.004 0.000 2.376 332 K HA 0.434 4.750 4.320 -0.007 0.000 0.257 332 K C -0.893 175.732 176.600 0.042 0.000 0.939 332 K CA -0.730 55.563 56.287 0.010 0.000 0.809 332 K CB 1.415 33.923 32.500 0.014 0.000 1.121 332 K HN 0.572 nan 8.250 nan 0.000 0.425 333 D N 1.768 122.205 120.400 0.061 0.000 2.362 333 D HA 0.006 4.642 4.640 -0.007 0.000 0.242 333 D C 0.240 176.612 176.300 0.119 0.000 1.132 333 D CA 0.140 54.205 54.000 0.107 0.000 0.907 333 D CB 1.269 42.156 40.800 0.145 0.000 1.195 333 D HN 0.626 nan 8.370 nan 0.000 0.429 334 S N 0.497 116.286 115.700 0.149 0.000 2.600 334 S HA 0.021 4.487 4.470 -0.007 0.000 0.265 334 S C 1.052 175.742 174.600 0.150 0.000 1.325 334 S CA -0.470 57.811 58.200 0.135 0.000 1.002 334 S CB 1.350 64.631 63.200 0.135 0.000 0.921 334 S HN 0.385 nan 8.310 nan 0.000 0.554 335 E N 0.036 120.302 120.200 0.111 0.000 2.208 335 E HA -0.072 4.274 4.350 -0.007 0.000 0.193 335 E C 1.518 178.160 176.600 0.070 0.000 0.988 335 E CA 0.969 57.422 56.400 0.087 0.000 0.828 335 E CB -0.575 29.161 29.700 0.061 0.000 0.763 335 E HN 0.809 nan 8.360 nan 0.000 0.478 336 Y N -0.573 119.682 120.300 -0.075 0.000 2.207 336 Y HA -0.237 4.309 4.550 -0.006 0.000 0.287 336 Y C 0.604 176.303 175.900 -0.336 0.000 1.156 336 Y CA 1.624 59.570 58.100 -0.256 0.000 1.182 336 Y CB -0.022 38.205 38.460 -0.389 0.000 0.979 336 Y HN 0.066 nan 8.280 nan 0.000 0.521 337 Y N -0.590 119.772 120.300 0.103 0.000 2.751 337 Y HA 0.351 4.897 4.550 -0.007 0.000 0.289 337 Y C 1.689 177.648 175.900 0.098 0.000 1.110 337 Y CA -0.236 57.904 58.100 0.067 0.000 1.251 337 Y CB 0.169 38.719 38.460 0.151 0.000 1.178 337 Y HN 0.091 nan 8.280 nan 0.000 0.540 338 G N -1.104 107.797 108.800 0.168 0.000 2.848 338 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.208 338 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.208 338 G C 1.264 176.258 174.900 0.155 0.000 1.152 338 G CA 0.363 45.548 45.100 0.141 0.000 0.789 338 G HN 0.506 nan 8.290 nan 0.000 0.531 339 Y N -0.038 120.324 120.300 0.104 0.000 2.138 339 Y HA 0.034 4.580 4.550 -0.007 0.000 0.286 339 Y C 2.318 178.379 175.900 0.268 0.000 1.115 339 Y CA 1.203 59.389 58.100 0.143 0.000 1.105 339 Y CB -0.495 38.039 38.460 0.124 0.000 1.004 339 Y HN 0.129 nan 8.280 nan 0.000 0.494 340 Y N 0.585 120.752 120.300 -0.223 0.000 2.130 340 Y HA 0.057 4.603 4.550 -0.007 0.000 0.287 340 Y C 2.597 178.377 175.900 -0.199 0.000 1.124 340 Y CA 1.896 59.776 58.100 -0.367 0.000 1.118 340 Y CB -0.915 37.567 38.460 0.036 0.000 0.994 340 Y HN 0.201 nan 8.280 nan 0.000 0.497 341 G N 0.061 108.864 108.800 0.005 0.000 2.418 341 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.217 341 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.217 341 G C 1.464 176.263 174.900 -0.168 0.000 1.158 341 G CA 1.135 46.172 45.100 -0.106 0.000 0.771 341 G HN 0.371 nan 8.290 nan 0.000 0.545 342 N N 0.667 119.334 118.700 -0.056 0.000 2.396 342 N HA -0.017 4.719 4.740 -0.007 0.000 0.180 342 N C 2.438 177.943 175.510 -0.009 0.000 1.028 342 N CA 0.921 53.970 53.050 -0.002 0.000 0.893 342 N CB -0.091 38.453 38.487 0.095 0.000 0.967 342 N HN 0.216 nan 8.380 nan 0.000 0.440 343 S N 0.904 116.559 115.700 -0.076 0.000 2.357 343 S HA 0.088 4.554 4.470 -0.007 0.000 0.221 343 S C 2.037 176.282 174.600 -0.592 0.000 1.031 343 S CA 0.506 58.594 58.200 -0.186 0.000 0.982 343 S CB -0.133 62.972 63.200 -0.158 0.000 0.853 343 S HN 0.247 nan 8.310 nan 0.000 0.458 344 L N 1.220 122.005 121.223 -0.730 0.000 2.083 344 L HA -0.108 4.228 4.340 -0.007 0.000 0.209 344 L C 2.715 179.224 176.870 -0.602 0.000 1.083 344 L CA 1.262 55.603 54.840 -0.831 0.000 0.752 344 L CB -0.539 41.037 42.059 -0.805 0.000 0.899 344 L HN 0.291 nan 8.230 nan 0.000 0.433 345 R N 0.510 120.769 120.500 -0.402 0.000 2.083 345 R HA -0.228 4.108 4.340 -0.007 0.000 0.237 345 R C 2.345 178.487 176.300 -0.264 0.000 1.137 345 R CA 1.706 57.639 56.100 -0.278 0.000 0.951 345 R CB -0.290 29.906 30.300 -0.174 0.000 0.851 345 R HN 0.188 nan 8.270 nan 0.000 0.434 346 L N 1.001 122.064 121.223 -0.266 0.000 2.056 346 L HA -0.063 4.273 4.340 -0.007 0.000 0.207 346 L C 2.079 178.777 176.870 -0.287 0.000 1.078 346 L CA 1.486 56.198 54.840 -0.212 0.000 0.749 346 L CB -0.376 41.554 42.059 -0.216 0.000 0.901 346 L HN 0.257 nan 8.230 nan 0.000 0.433 347 L N -0.925 119.993 121.223 -0.508 0.000 2.017 347 L HA -0.235 4.101 4.340 -0.007 0.000 0.208 347 L C 2.538 179.087 176.870 -0.536 0.000 1.073 347 L CA 1.995 56.451 54.840 -0.640 0.000 0.745 347 L CB -1.204 40.185 42.059 -1.117 0.000 0.894 347 L HN 0.483 nan 8.230 nan 0.000 0.432 348 T N -2.287 111.930 114.554 -0.562 0.000 2.867 348 T HA -0.133 4.213 4.350 -0.007 0.000 0.268 348 T C 1.876 176.553 174.700 -0.038 0.000 1.057 348 T CA 0.813 62.758 62.100 -0.258 0.000 1.136 348 T CB -0.513 68.203 68.868 -0.252 0.000 0.874 348 T HN 0.198 nan 8.240 nan 0.000 0.466 349 L N 0.220 121.398 121.223 -0.075 0.000 2.046 349 L HA 0.010 4.346 4.340 -0.007 0.000 0.208 349 L C 2.803 179.725 176.870 0.087 0.000 1.077 349 L CA 1.144 56.004 54.840 0.034 0.000 0.747 349 L CB -0.597 41.476 42.059 0.022 0.000 0.896 349 L HN 0.267 nan 8.230 nan 0.000 0.432 350 L N -1.545 119.702 121.223 0.040 0.000 2.012 350 L HA -0.291 4.045 4.340 -0.007 0.000 0.210 350 L C 2.650 179.659 176.870 0.232 0.000 1.073 350 L CA 1.480 56.367 54.840 0.078 0.000 0.748 350 L CB -0.707 41.332 42.059 -0.034 0.000 0.891 350 L HN 0.252 nan 8.230 nan 0.000 0.431 351 Y N 1.495 121.883 120.300 0.147 0.000 2.114 351 Y HA -0.241 4.305 4.550 -0.006 0.000 0.284 351 Y C 2.388 178.482 175.900 0.324 0.000 1.143 351 Y CA 1.830 60.128 58.100 0.331 0.000 1.135 351 Y CB -0.412 38.245 38.460 0.328 0.000 0.980 351 Y HN 0.216 nan 8.280 nan 0.000 0.499 352 I N -1.095 119.445 120.570 -0.051 0.000 3.001 352 I HA -0.032 4.134 4.170 -0.007 0.000 0.268 352 I C 1.462 177.556 176.117 -0.038 0.000 1.267 352 I CA 1.618 62.823 61.300 -0.159 0.000 1.472 352 I CB -0.828 37.160 38.000 -0.021 0.000 1.089 352 I HN 0.354 nan 8.210 nan 0.000 0.468 353 T N -2.428 112.150 114.554 0.039 0.000 3.086 353 T HA 0.447 4.793 4.350 -0.007 0.000 0.250 353 T C 1.429 176.117 174.700 -0.020 0.000 1.074 353 T CA 0.280 62.378 62.100 -0.004 0.000 0.988 353 T CB 0.220 69.121 68.868 0.056 0.000 0.988 353 T HN 0.691 nan 8.240 nan 0.000 0.530 354 G N 1.894 110.703 108.800 0.015 0.000 2.132 354 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.234 354 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.234 354 G C 0.350 175.183 174.900 -0.112 0.000 0.989 354 G CA -0.031 44.936 45.100 -0.221 0.000 0.676 354 G HN 0.531 nan 8.290 nan 0.000 0.522 355 N N -0.388 118.391 118.700 0.132 0.000 2.328 355 N HA 0.279 5.015 4.740 -0.007 0.000 0.247 355 N C -0.612 175.050 175.510 0.252 0.000 1.165 355 N CA -0.151 53.036 53.050 0.227 0.000 0.873 355 N CB 0.312 38.909 38.487 0.183 0.000 1.125 355 N HN 0.315 nan 8.380 nan 0.000 0.513 356 F N 2.771 122.811 119.950 0.150 0.000 2.593 356 F HA 0.411 4.934 4.527 -0.007 0.000 0.336 356 F C -2.531 173.520 175.800 0.419 0.000 1.491 356 F CA -2.491 55.629 58.000 0.201 0.000 1.114 356 F CB 0.842 40.075 39.000 0.387 0.000 1.468 356 F HN -0.121 nan 8.300 nan 0.000 0.579 357 P HA 0.048 nan 4.420 nan 0.000 0.274 357 P C -0.181 176.481 177.300 -1.063 0.000 1.237 357 P CA -0.293 62.571 63.100 -0.393 0.000 0.793 357 P CB 0.780 32.119 31.700 -0.601 0.000 0.977 358 N N 2.831 120.408 118.700 -1.871 0.000 2.411 358 N HA -0.027 4.709 4.740 -0.007 0.000 0.261 358 N C -1.298 173.321 175.510 -1.484 0.000 1.248 358 N CA -1.557 50.007 53.050 -2.477 0.000 0.885 358 N CB -0.091 37.276 38.487 -1.867 0.000 1.062 358 N HN 0.246 nan 8.380 nan 0.000 0.471 359 P HA -0.097 nan 4.420 nan 0.000 0.226 359 P C 0.926 177.741 177.300 -0.809 0.000 1.153 359 P CA 1.040 63.282 63.100 -1.431 0.000 0.777 359 P CB 0.291 30.825 31.700 -1.943 0.000 0.794 360 L N -0.670 120.155 121.223 -0.663 0.000 2.591 360 L HA 0.088 4.424 4.340 -0.007 0.000 0.228 360 L C 1.566 178.237 176.870 -0.332 0.000 1.133 360 L CA 0.009 54.623 54.840 -0.377 0.000 0.880 360 L CB -0.522 41.400 42.059 -0.228 0.000 1.033 360 L HN 0.021 nan 8.230 nan 0.000 0.450 361 S N -1.781 113.654 115.700 -0.441 0.000 2.686 361 S HA 0.154 4.620 4.470 -0.007 0.000 0.270 361 S C -0.044 174.394 174.600 -0.271 0.000 1.194 361 S CA -0.781 57.212 58.200 -0.345 0.000 0.990 361 S CB 1.406 64.353 63.200 -0.422 0.000 1.029 361 S HN 0.030 nan 8.310 nan 0.000 0.560 362 D N 0.737 121.014 120.400 -0.207 0.000 2.342 362 D HA 0.270 4.906 4.640 -0.007 0.000 0.260 362 D C -0.069 176.140 176.300 -0.152 0.000 1.278 362 D CA 0.045 53.952 54.000 -0.154 0.000 0.910 362 D CB -0.464 40.264 40.800 -0.120 0.000 1.079 362 D HN 0.468 nan 8.370 nan 0.000 0.496 363 L N 0.000 121.144 121.223 -0.131 0.000 2.949 363 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 363 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 363 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502