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 1hjs_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI 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 0.000 177.559 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 L N 1.814 123.016 121.223 -0.036 0.000 2.416 2 L HA 0.264 4.605 4.340 0.002 0.000 0.272 2 L C 1.542 178.357 176.870 -0.091 0.000 1.161 2 L CA 0.215 55.035 54.840 -0.033 0.000 0.845 2 L CB 1.117 43.174 42.059 -0.003 0.000 1.119 2 L HN 0.503 nan 8.230 nan 0.000 0.464 3 T N 0.968 115.428 114.554 -0.155 0.000 2.851 3 T HA -0.034 4.317 4.350 0.002 0.000 0.262 3 T C -0.149 174.242 174.700 -0.515 0.000 1.043 3 T CA 1.256 63.123 62.100 -0.388 0.000 1.140 3 T CB -0.090 68.420 68.868 -0.596 0.000 0.872 3 T HN 0.257 nan 8.240 nan 0.000 0.446 4 Y N 1.447 121.733 120.300 -0.023 0.000 2.334 4 Y HA 0.521 5.072 4.550 0.002 0.000 0.336 4 Y C 0.274 176.030 175.900 -0.241 0.000 0.960 4 Y CA -1.104 56.940 58.100 -0.094 0.000 1.164 4 Y CB 0.740 39.216 38.460 0.026 0.000 1.155 4 Y HN -0.200 nan 8.280 nan 0.000 0.478 5 R N 2.767 123.192 120.500 -0.125 0.000 2.310 5 R HA 0.647 4.988 4.340 0.002 0.000 0.316 5 R C -0.005 176.088 176.300 -0.345 0.000 1.004 5 R CA -0.492 55.546 56.100 -0.104 0.000 0.900 5 R CB 1.123 31.457 30.300 0.056 0.000 1.152 5 R HN 0.890 nan 8.270 nan 0.000 0.513 6 G N 0.733 109.149 108.800 -0.641 0.000 2.949 6 G HA2 0.660 4.621 3.960 0.002 0.000 0.285 6 G HA3 0.660 4.621 3.960 0.002 0.000 0.285 6 G C -1.058 173.660 174.900 -0.303 0.000 1.395 6 G CA -0.538 44.185 45.100 -0.628 0.000 0.901 6 G HN 0.318 nan 8.290 nan 0.000 0.519 7 V N -2.695 117.205 119.914 -0.023 0.000 3.114 7 V HA 0.723 4.845 4.120 0.002 0.000 0.308 7 V C -1.617 174.643 176.094 0.276 0.000 1.168 7 V CA -1.075 61.338 62.300 0.189 0.000 1.015 7 V CB 2.209 34.059 31.823 0.045 0.000 1.050 7 V HN 0.668 nan 8.190 nan 0.000 0.433 8 D N 3.651 124.231 120.400 0.300 0.000 2.317 8 D HA 0.259 4.900 4.640 0.002 0.000 0.234 8 D C -0.110 176.290 176.300 0.167 0.000 1.112 8 D CA -0.383 53.741 54.000 0.206 0.000 0.840 8 D CB 1.434 42.372 40.800 0.230 0.000 1.078 8 D HN 0.915 nan 8.370 nan 0.000 0.486 9 W N 4.166 125.396 121.300 -0.118 0.000 2.771 9 W HA 0.244 4.905 4.660 0.002 0.000 0.412 9 W C 0.406 176.806 176.519 -0.198 0.000 0.965 9 W CA -0.666 56.574 57.345 -0.175 0.000 2.045 9 W CB -1.441 27.922 29.460 -0.161 0.000 1.176 9 W HN 0.139 nan 8.180 nan 0.000 0.634 10 S N 1.908 117.478 115.700 -0.218 0.000 2.389 10 S HA -0.329 4.142 4.470 0.002 0.000 0.231 10 S C 1.991 176.413 174.600 -0.298 0.000 1.052 10 S CA 2.999 60.998 58.200 -0.336 0.000 1.053 10 S CB -0.711 62.214 63.200 -0.459 0.000 0.886 10 S HN 0.496 nan 8.310 nan 0.000 0.456 11 S N 1.158 116.568 115.700 -0.484 0.000 2.603 11 S HA 0.061 4.533 4.470 0.002 0.000 0.229 11 S C 1.605 175.985 174.600 -0.367 0.000 0.972 11 S CA 0.616 58.479 58.200 -0.561 0.000 0.935 11 S CB -0.495 61.902 63.200 -1.338 0.000 0.769 11 S HN 0.287 nan 8.310 nan 0.000 0.536 12 V N 1.662 121.330 119.914 -0.410 0.000 2.231 12 V HA -0.216 3.905 4.120 0.002 0.000 0.250 12 V C 2.288 178.240 176.094 -0.237 0.000 1.058 12 V CA 2.572 64.654 62.300 -0.364 0.000 1.022 12 V CB -0.752 30.623 31.823 -0.747 0.000 0.640 12 V HN 0.519 nan 8.190 nan 0.000 0.445 13 V N -0.481 119.239 119.914 -0.323 0.000 2.427 13 V HA -0.171 3.950 4.120 0.002 0.000 0.248 13 V C 2.468 178.503 176.094 -0.098 0.000 1.051 13 V CA 1.836 63.987 62.300 -0.249 0.000 1.048 13 V CB -0.135 31.397 31.823 -0.485 0.000 0.666 13 V HN 0.484 nan 8.190 nan 0.000 0.456 14 V N -0.273 119.605 119.914 -0.060 0.000 2.343 14 V HA -0.217 3.905 4.120 0.002 0.000 0.247 14 V C 2.593 178.663 176.094 -0.039 0.000 1.051 14 V CA 1.885 64.133 62.300 -0.086 0.000 1.036 14 V CB -0.535 31.179 31.823 -0.181 0.000 0.654 14 V HN 0.552 nan 8.190 nan 0.000 0.451 15 E N -0.050 120.138 120.200 -0.021 0.000 2.072 15 E HA -0.185 4.166 4.350 0.002 0.000 0.190 15 E C 2.227 178.838 176.600 0.019 0.000 0.982 15 E CA 1.065 57.511 56.400 0.077 0.000 0.803 15 E CB -0.168 29.621 29.700 0.149 0.000 0.755 15 E HN 0.709 nan 8.360 nan 0.000 0.453 16 E N 0.553 120.751 120.200 -0.004 0.000 2.110 16 E HA -0.143 4.208 4.350 0.002 0.000 0.193 16 E C 2.150 178.726 176.600 -0.040 0.000 0.988 16 E CA 0.708 57.090 56.400 -0.031 0.000 0.804 16 E CB -0.116 29.570 29.700 -0.022 0.000 0.745 16 E HN 0.115 nan 8.360 nan 0.000 0.458 17 R N 0.274 120.748 120.500 -0.044 0.000 2.189 17 R HA 0.003 4.344 4.340 0.002 0.000 0.223 17 R C 1.912 178.187 176.300 -0.042 0.000 1.092 17 R CA 0.852 56.925 56.100 -0.046 0.000 0.989 17 R CB -0.014 30.254 30.300 -0.053 0.000 0.876 17 R HN 0.054 nan 8.270 nan 0.000 0.457 18 A N -0.104 122.696 122.820 -0.035 0.000 2.251 18 A HA 0.252 4.574 4.320 0.002 0.000 0.209 18 A C 1.319 178.888 177.584 -0.025 0.000 1.187 18 A CA 0.717 52.719 52.037 -0.057 0.000 0.823 18 A CB 0.059 18.997 19.000 -0.104 0.000 0.846 18 A HN 0.420 nan 8.150 nan 0.000 0.486 19 G N -1.709 107.081 108.800 -0.016 0.000 2.176 19 G HA2 -0.190 3.772 3.960 0.002 0.000 0.232 19 G HA3 -0.190 3.772 3.960 0.002 0.000 0.232 19 G C 0.169 175.050 174.900 -0.031 0.000 0.986 19 G CA -0.025 45.067 45.100 -0.014 0.000 0.643 19 G HN 0.717 nan 8.290 nan 0.000 0.522 20 V N 1.367 121.245 119.914 -0.060 0.000 2.572 20 V HA 0.518 4.639 4.120 0.002 0.000 0.291 20 V C 0.904 176.799 176.094 -0.333 0.000 1.039 20 V CA 0.934 63.095 62.300 -0.233 0.000 1.055 20 V CB 1.602 33.181 31.823 -0.408 0.000 0.969 20 V HN 0.605 nan 8.190 nan 0.000 0.482 21 S N 5.357 120.880 115.700 -0.296 0.000 2.601 21 S HA 0.524 4.995 4.470 0.002 0.000 0.312 21 S C -0.776 173.719 174.600 -0.175 0.000 1.107 21 S CA -0.626 57.467 58.200 -0.178 0.000 1.129 21 S CB -0.014 63.148 63.200 -0.063 0.000 0.982 21 S HN 0.464 nan 8.310 nan 0.000 0.469 22 Y N 3.668 124.000 120.300 0.053 0.000 2.346 22 Y HA 0.414 4.965 4.550 0.002 0.000 0.330 22 Y C 0.897 176.879 175.900 0.137 0.000 1.178 22 Y CA -0.000 58.162 58.100 0.103 0.000 1.331 22 Y CB 0.746 39.248 38.460 0.070 0.000 1.253 22 Y HN 0.487 nan 8.280 nan 0.000 0.529 23 K N 1.777 122.400 120.400 0.372 0.000 2.426 23 K HA 0.309 4.631 4.320 0.002 0.000 0.251 23 K C -0.806 175.928 176.600 0.225 0.000 0.941 23 K CA -1.276 55.151 56.287 0.233 0.000 0.808 23 K CB 1.840 34.432 32.500 0.153 0.000 1.265 23 K HN 0.459 nan 8.250 nan 0.000 0.432 24 N N 0.541 119.323 118.700 0.137 0.000 2.408 24 N HA 0.023 4.764 4.740 0.002 0.000 0.260 24 N C 0.895 176.423 175.510 0.031 0.000 1.242 24 N CA 0.214 53.312 53.050 0.079 0.000 0.959 24 N CB 1.064 39.587 38.487 0.059 0.000 1.201 24 N HN 0.715 nan 8.380 nan 0.000 0.511 25 T N -1.584 112.961 114.554 -0.015 0.000 2.918 25 T HA -0.160 4.191 4.350 0.002 0.000 0.271 25 T C 1.362 176.060 174.700 -0.003 0.000 1.104 25 T CA 1.507 63.589 62.100 -0.029 0.000 1.114 25 T CB -0.395 68.449 68.868 -0.040 0.000 0.855 25 T HN 0.541 nan 8.240 nan 0.000 0.518 26 N N 0.694 119.401 118.700 0.011 0.000 2.270 26 N HA 0.154 4.895 4.740 0.002 0.000 0.181 26 N C 1.450 176.974 175.510 0.023 0.000 1.016 26 N CA 0.606 53.666 53.050 0.016 0.000 0.870 26 N CB -0.125 38.374 38.487 0.020 0.000 0.979 26 N HN 0.666 nan 8.380 nan 0.000 0.431 27 G N 0.001 108.822 108.800 0.035 0.000 2.179 27 G HA2 -0.188 3.773 3.960 0.002 0.000 0.220 27 G HA3 -0.188 3.773 3.960 0.002 0.000 0.220 27 G C -0.501 174.428 174.900 0.049 0.000 0.990 27 G CA -0.531 44.595 45.100 0.042 0.000 0.646 27 G HN 0.208 nan 8.290 nan 0.000 0.517 28 N N 1.254 119.984 118.700 0.051 0.000 2.434 28 N HA 0.615 5.356 4.740 0.002 0.000 0.272 28 N C 0.578 176.131 175.510 0.072 0.000 1.040 28 N CA 0.579 53.660 53.050 0.052 0.000 0.956 28 N CB 1.502 40.013 38.487 0.041 0.000 1.108 28 N HN 0.695 nan 8.380 nan 0.000 0.481 29 A N 2.221 125.082 122.820 0.069 0.000 2.546 29 A HA 0.172 4.493 4.320 0.002 0.000 0.243 29 A C 0.358 177.994 177.584 0.087 0.000 1.063 29 A CA 0.434 52.521 52.037 0.083 0.000 0.757 29 A CB 0.027 19.063 19.000 0.060 0.000 0.991 29 A HN 0.734 nan 8.150 nan 0.000 0.503 30 Q N 2.324 122.195 119.800 0.118 0.000 2.479 30 Q HA 0.438 4.779 4.340 0.002 0.000 0.276 30 Q C -3.046 173.037 176.000 0.138 0.000 0.989 30 Q CA -1.667 54.200 55.803 0.107 0.000 0.864 30 Q CB 1.960 30.755 28.738 0.095 0.000 1.444 30 Q HN 0.448 nan 8.270 nan 0.000 0.388 31 P HA -0.029 nan 4.420 nan 0.000 0.265 31 P C 0.358 177.736 177.300 0.130 0.000 1.193 31 P CA -0.142 63.035 63.100 0.127 0.000 0.765 31 P CB 0.536 32.293 31.700 0.094 0.000 0.823 32 L N 4.712 126.017 121.223 0.137 0.000 2.013 32 L HA -0.247 4.094 4.340 0.002 0.000 0.212 32 L C 2.119 179.012 176.870 0.038 0.000 1.073 32 L CA 1.977 56.828 54.840 0.017 0.000 0.753 32 L CB -1.118 40.820 42.059 -0.202 0.000 0.890 32 L HN 0.478 nan 8.230 nan 0.000 0.432 33 E N -1.020 119.235 120.200 0.091 0.000 2.118 33 E HA -0.263 4.088 4.350 0.002 0.000 0.195 33 E C 1.577 178.113 176.600 -0.106 0.000 0.992 33 E CA 1.677 57.987 56.400 -0.150 0.000 0.804 33 E CB -0.904 28.714 29.700 -0.137 0.000 0.741 33 E HN 0.629 nan 8.360 nan 0.000 0.458 34 N N 1.006 119.696 118.700 -0.016 0.000 2.270 34 N HA 0.011 4.752 4.740 0.002 0.000 0.181 34 N C 2.220 177.732 175.510 0.003 0.000 1.016 34 N CA 0.880 53.924 53.050 -0.009 0.000 0.870 34 N CB -0.138 38.361 38.487 0.020 0.000 0.979 34 N HN 0.284 nan 8.380 nan 0.000 0.431 35 I N 1.226 121.818 120.570 0.037 0.000 2.202 35 I HA -0.215 3.956 4.170 0.002 0.000 0.242 35 I C 2.131 178.268 176.117 0.034 0.000 1.091 35 I CA 0.824 62.165 61.300 0.068 0.000 1.368 35 I CB -0.229 37.870 38.000 0.163 0.000 1.058 35 I HN 0.022 nan 8.210 nan 0.000 0.410 36 L N 0.599 121.817 121.223 -0.008 0.000 2.017 36 L HA -0.220 4.121 4.340 0.002 0.000 0.208 36 L C 2.895 179.703 176.870 -0.103 0.000 1.073 36 L CA 1.499 56.292 54.840 -0.079 0.000 0.745 36 L CB -0.822 41.116 42.059 -0.201 0.000 0.894 36 L HN 0.243 nan 8.230 nan 0.000 0.432 37 A N 0.061 122.816 122.820 -0.109 0.000 1.908 37 A HA -0.184 4.137 4.320 0.002 0.000 0.218 37 A C 2.497 180.054 177.584 -0.044 0.000 1.181 37 A CA 1.783 53.767 52.037 -0.090 0.000 0.627 37 A CB -0.740 18.209 19.000 -0.085 0.000 0.818 37 A HN 0.419 nan 8.150 nan 0.000 0.445 38 A N -0.249 122.557 122.820 -0.023 0.000 2.070 38 A HA -0.127 4.195 4.320 0.002 0.000 0.220 38 A C 1.512 179.100 177.584 0.006 0.000 1.159 38 A CA 1.652 53.686 52.037 -0.005 0.000 0.656 38 A CB -0.558 18.445 19.000 0.005 0.000 0.800 38 A HN 0.604 nan 8.150 nan 0.000 0.453 39 N N -1.345 117.364 118.700 0.015 0.000 2.276 39 N HA 0.358 5.099 4.740 0.002 0.000 0.212 39 N C 0.890 176.459 175.510 0.097 0.000 1.127 39 N CA 0.893 53.975 53.050 0.053 0.000 0.834 39 N CB 0.679 39.213 38.487 0.078 0.000 1.014 39 N HN 0.522 nan 8.380 nan 0.000 0.491 40 G N -0.999 107.829 108.800 0.047 0.000 2.213 40 G HA2 -0.267 3.695 3.960 0.002 0.000 0.236 40 G HA3 -0.267 3.695 3.960 0.002 0.000 0.236 40 G C 0.053 174.963 174.900 0.017 0.000 0.991 40 G CA -0.106 45.032 45.100 0.063 0.000 0.629 40 G HN 0.163 nan 8.290 nan 0.000 0.517 41 V N 2.407 122.264 119.914 -0.094 0.000 2.655 41 V HA 0.347 4.468 4.120 0.002 0.000 0.300 41 V C 1.230 177.219 176.094 -0.174 0.000 1.044 41 V CA 0.973 63.114 62.300 -0.265 0.000 1.095 41 V CB 1.337 32.903 31.823 -0.428 0.000 0.952 41 V HN 0.691 nan 8.190 nan 0.000 0.485 42 N N 1.464 120.073 118.700 -0.152 0.000 2.159 42 N HA 0.092 4.833 4.740 0.002 0.000 0.217 42 N C -0.065 175.415 175.510 -0.050 0.000 1.223 42 N CA -0.183 52.812 53.050 -0.091 0.000 0.896 42 N CB 1.048 39.499 38.487 -0.060 0.000 1.064 42 N HN 0.566 nan 8.380 nan 0.000 0.518 43 T N 0.358 114.872 114.554 -0.066 0.000 2.993 43 T HA 0.522 4.873 4.350 0.002 0.000 0.312 43 T C -1.012 173.721 174.700 0.054 0.000 1.115 43 T CA -0.757 61.387 62.100 0.073 0.000 1.027 43 T CB 2.288 71.349 68.868 0.322 0.000 1.116 43 T HN 0.126 nan 8.240 nan 0.000 0.464 44 V N 0.714 120.643 119.914 0.025 0.000 2.555 44 V HA 0.784 4.905 4.120 0.002 0.000 0.302 44 V C -0.185 175.978 176.094 0.115 0.000 1.038 44 V CA -1.201 61.060 62.300 -0.065 0.000 0.887 44 V CB 1.775 33.206 31.823 -0.653 0.000 0.991 44 V HN 0.900 nan 8.190 nan 0.000 0.434 45 R N 2.865 123.428 120.500 0.105 0.000 2.428 45 R HA 0.654 4.996 4.340 0.002 0.000 0.294 45 R C -0.807 175.465 176.300 -0.047 0.000 1.000 45 R CA -0.431 55.535 56.100 -0.223 0.000 0.960 45 R CB 1.425 31.377 30.300 -0.579 0.000 1.076 45 R HN 0.948 nan 8.270 nan 0.000 0.475 46 Q N 3.578 123.288 119.800 -0.149 0.000 2.305 46 Q HA 0.282 4.623 4.340 0.002 0.000 0.271 46 Q C -1.139 174.738 176.000 -0.204 0.000 1.046 46 Q CA -0.967 54.780 55.803 -0.093 0.000 0.798 46 Q CB 2.800 31.542 28.738 0.007 0.000 1.286 46 Q HN 0.612 nan 8.270 nan 0.000 0.435 47 R N 0.133 120.458 120.500 -0.292 0.000 2.390 47 R HA 0.563 4.904 4.340 0.002 0.000 0.291 47 R C -0.756 175.270 176.300 -0.457 0.000 1.070 47 R CA -0.552 55.311 56.100 -0.394 0.000 1.014 47 R CB 0.644 30.540 30.300 -0.674 0.000 1.007 47 R HN 0.189 nan 8.270 nan 0.000 0.466 48 V N 3.568 123.336 119.914 -0.243 0.000 2.409 48 V HA 0.324 4.445 4.120 0.002 0.000 0.291 48 V C -0.731 175.498 176.094 0.226 0.000 1.020 48 V CA -0.751 61.515 62.300 -0.056 0.000 0.848 48 V CB 1.002 32.840 31.823 0.025 0.000 0.990 48 V HN 0.664 nan 8.190 nan 0.000 0.430 49 W N 3.177 124.442 121.300 -0.058 0.000 2.578 49 W HA 0.607 5.269 4.660 0.002 0.000 0.346 49 W C 0.979 177.515 176.519 0.028 0.000 1.075 49 W CA -1.162 56.135 57.345 -0.080 0.000 1.233 49 W CB 1.330 30.679 29.460 -0.186 0.000 1.358 49 W HN 0.302 nan 8.180 nan 0.000 0.574 50 V N 1.716 121.725 119.914 0.158 0.000 2.229 50 V HA -0.236 3.886 4.120 0.002 0.000 0.243 50 V C 0.766 176.938 176.094 0.130 0.000 1.042 50 V CA 1.977 64.331 62.300 0.089 0.000 1.000 50 V CB -0.616 31.022 31.823 -0.309 0.000 0.637 50 V HN 0.582 nan 8.190 nan 0.000 0.446 51 N N -0.017 118.703 118.700 0.034 0.000 2.664 51 N HA 0.229 4.970 4.740 0.002 0.000 0.287 51 N C -2.758 172.767 175.510 0.025 0.000 1.869 51 N CA -1.395 51.685 53.050 0.049 0.000 0.832 51 N CB 0.599 39.109 38.487 0.038 0.000 1.293 51 N HN 0.257 nan 8.380 nan 0.000 0.498 52 P HA 0.051 nan 4.420 nan 0.000 0.265 52 P C 0.716 178.028 177.300 0.020 0.000 1.193 52 P CA 0.020 63.164 63.100 0.072 0.000 0.765 52 P CB 1.328 33.152 31.700 0.206 0.000 0.823 53 A N 4.375 127.198 122.820 0.005 0.000 1.892 53 A HA -0.237 4.084 4.320 0.002 0.000 0.218 53 A C 1.501 179.076 177.584 -0.016 0.000 1.188 53 A CA 2.305 54.339 52.037 -0.005 0.000 0.631 53 A CB -1.299 17.698 19.000 -0.005 0.000 0.822 53 A HN 0.644 nan 8.150 nan 0.000 0.447 54 D N -2.576 117.807 120.400 -0.029 0.000 2.349 54 D HA 0.313 4.954 4.640 0.002 0.000 0.224 54 D C 1.197 177.436 176.300 -0.102 0.000 1.029 54 D CA 1.034 54.998 54.000 -0.060 0.000 0.879 54 D CB -0.474 40.285 40.800 -0.068 0.000 0.906 54 D HN 0.806 nan 8.370 nan 0.000 0.528 55 G N 0.062 108.805 108.800 -0.095 0.000 2.284 55 G HA2 -0.343 3.618 3.960 0.002 0.000 0.261 55 G HA3 -0.343 3.618 3.960 0.002 0.000 0.261 55 G C 0.198 174.925 174.900 -0.288 0.000 0.997 55 G CA 0.077 45.106 45.100 -0.119 0.000 0.621 55 G HN 0.434 nan 8.290 nan 0.000 0.534 56 N N 0.760 119.156 118.700 -0.508 0.000 2.412 56 N HA 0.265 5.006 4.740 0.002 0.000 0.258 56 N C 0.726 175.387 175.510 -1.415 0.000 1.236 56 N CA 1.061 53.386 53.050 -1.208 0.000 0.882 56 N CB 0.000 37.648 38.487 -1.398 0.000 1.066 56 N HN 0.503 nan 8.380 nan 0.000 0.465 57 Y N -2.809 116.625 120.300 -1.442 0.000 4.841 57 Y HA -0.326 4.226 4.550 0.002 0.000 0.242 57 Y C 0.913 176.522 175.900 -0.484 0.000 1.002 57 Y CA 0.357 57.802 58.100 -1.092 0.000 2.011 57 Y CB -2.686 34.812 38.460 -1.603 0.000 1.554 57 Y HN 0.678 nan 8.280 nan 0.000 0.618 58 N N -0.650 117.949 118.700 -0.168 0.000 2.364 58 N HA 0.338 5.079 4.740 0.002 0.000 0.264 58 N C 1.081 176.645 175.510 0.090 0.000 1.263 58 N CA -0.295 52.774 53.050 0.033 0.000 0.959 58 N CB 0.759 39.273 38.487 0.044 0.000 1.204 58 N HN 0.070 nan 8.380 nan 0.000 0.550 59 L N 0.403 121.709 121.223 0.137 0.000 2.042 59 L HA -0.175 4.166 4.340 0.002 0.000 0.210 59 L C 1.594 178.514 176.870 0.083 0.000 1.076 59 L CA 1.849 56.763 54.840 0.123 0.000 0.749 59 L CB -0.931 41.213 42.059 0.140 0.000 0.893 59 L HN 0.621 nan 8.230 nan 0.000 0.432 60 D N -1.748 118.696 120.400 0.074 0.000 2.117 60 D HA -0.265 4.377 4.640 0.002 0.000 0.197 60 D C 2.010 178.328 176.300 0.031 0.000 0.987 60 D CA 1.535 55.560 54.000 0.042 0.000 0.829 60 D CB -0.307 40.512 40.800 0.032 0.000 0.961 60 D HN 0.469 nan 8.370 nan 0.000 0.460 61 Y N 1.992 122.236 120.300 -0.094 0.000 2.128 61 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 61 Y C 1.945 177.759 175.900 -0.144 0.000 1.154 61 Y CA 1.570 59.579 58.100 -0.152 0.000 1.149 61 Y CB -0.247 38.080 38.460 -0.222 0.000 0.976 61 Y HN -0.078 nan 8.280 nan 0.000 0.505 62 N N 0.330 119.110 118.700 0.133 0.000 2.188 62 N HA -0.155 4.586 4.740 0.002 0.000 0.184 62 N C 1.931 177.430 175.510 -0.018 0.000 1.018 62 N CA 1.718 54.795 53.050 0.047 0.000 0.858 62 N CB -0.188 38.327 38.487 0.047 0.000 0.989 62 N HN 0.444 nan 8.380 nan 0.000 0.426 63 I N 1.217 121.780 120.570 -0.012 0.000 2.315 63 I HA -0.201 3.970 4.170 0.002 0.000 0.248 63 I C 2.409 178.500 176.117 -0.043 0.000 1.117 63 I CA 0.601 61.894 61.300 -0.013 0.000 1.404 63 I CB -0.218 37.782 38.000 -0.000 0.000 1.071 63 I HN 0.041 nan 8.210 nan 0.000 0.419 64 A N 1.650 124.410 122.820 -0.099 0.000 1.877 64 A HA -0.207 4.115 4.320 0.002 0.000 0.216 64 A C 2.285 179.782 177.584 -0.145 0.000 1.186 64 A CA 2.029 53.983 52.037 -0.139 0.000 0.620 64 A CB -0.894 17.975 19.000 -0.217 0.000 0.822 64 A HN 0.592 nan 8.150 nan 0.000 0.443 65 I N -3.232 117.203 120.570 -0.226 0.000 2.617 65 I HA 0.104 4.275 4.170 0.002 0.000 0.256 65 I C 2.318 178.527 176.117 0.153 0.000 1.167 65 I CA 1.126 62.331 61.300 -0.157 0.000 1.469 65 I CB -0.431 37.253 38.000 -0.526 0.000 1.098 65 I HN 0.170 nan 8.210 nan 0.000 0.436 66 A N 2.101 124.976 122.820 0.092 0.000 1.930 66 A HA -0.148 4.174 4.320 0.002 0.000 0.217 66 A C 2.388 180.027 177.584 0.091 0.000 1.175 66 A CA 1.608 53.720 52.037 0.126 0.000 0.627 66 A CB -0.486 18.554 19.000 0.066 0.000 0.815 66 A HN 0.456 nan 8.150 nan 0.000 0.443 67 K N -0.601 119.830 120.400 0.051 0.000 2.057 67 K HA -0.109 4.212 4.320 0.002 0.000 0.207 67 K C 2.297 178.927 176.600 0.051 0.000 1.049 67 K CA 1.432 57.740 56.287 0.034 0.000 0.931 67 K CB -0.168 32.338 32.500 0.009 0.000 0.714 67 K HN 0.393 nan 8.250 nan 0.000 0.440 68 R N 0.337 120.889 120.500 0.087 0.000 2.075 68 R HA -0.074 4.268 4.340 0.002 0.000 0.232 68 R C 2.390 178.759 176.300 0.114 0.000 1.126 68 R CA 1.218 57.390 56.100 0.120 0.000 0.963 68 R CB -0.309 30.104 30.300 0.189 0.000 0.858 68 R HN 0.177 nan 8.270 nan 0.000 0.435 69 A N 1.546 124.451 122.820 0.143 0.000 1.877 69 A HA -0.225 4.096 4.320 0.002 0.000 0.216 69 A C 2.060 179.617 177.584 -0.045 0.000 1.186 69 A CA 1.575 53.581 52.037 -0.052 0.000 0.620 69 A CB -0.424 18.538 19.000 -0.064 0.000 0.822 69 A HN 0.242 nan 8.150 nan 0.000 0.443 70 K N -0.237 120.166 120.400 0.005 0.000 2.063 70 K HA -0.133 4.188 4.320 0.002 0.000 0.208 70 K C 2.041 178.638 176.600 -0.006 0.000 1.048 70 K CA 1.381 57.668 56.287 0.001 0.000 0.928 70 K CB -0.349 32.160 32.500 0.016 0.000 0.713 70 K HN 0.362 nan 8.250 nan 0.000 0.442 71 A N 0.521 123.343 122.820 0.003 0.000 2.070 71 A HA -0.016 4.305 4.320 0.002 0.000 0.220 71 A C 2.020 179.598 177.584 -0.011 0.000 1.159 71 A CA 1.589 53.626 52.037 0.001 0.000 0.656 71 A CB -0.422 18.585 19.000 0.011 0.000 0.800 71 A HN 0.464 nan 8.150 nan 0.000 0.453 72 A N -1.835 120.968 122.820 -0.028 0.000 2.275 72 A HA 0.442 4.764 4.320 0.002 0.000 0.212 72 A C 1.632 179.182 177.584 -0.058 0.000 1.201 72 A CA 1.015 53.023 52.037 -0.048 0.000 0.843 72 A CB -0.810 18.139 19.000 -0.084 0.000 0.873 72 A HN 1.804 nan 8.150 nan 0.000 0.492 73 G N -0.890 107.883 108.800 -0.046 0.000 2.147 73 G HA2 -0.204 3.758 3.960 0.002 0.000 0.244 73 G HA3 -0.204 3.758 3.960 0.002 0.000 0.244 73 G C -0.049 174.819 174.900 -0.054 0.000 1.005 73 G CA 0.364 45.439 45.100 -0.041 0.000 0.713 73 G HN 0.458 nan 8.290 nan 0.000 0.515 74 L N 0.585 121.760 121.223 -0.079 0.000 2.309 74 L HA 0.690 5.031 4.340 0.002 0.000 0.282 74 L C 1.311 178.155 176.870 -0.044 0.000 1.036 74 L CA -0.530 54.251 54.840 -0.097 0.000 0.806 74 L CB 1.474 43.407 42.059 -0.210 0.000 1.220 74 L HN 0.184 nan 8.230 nan 0.000 0.429 75 G N 1.785 110.588 108.800 0.006 0.000 2.572 75 G HA2 0.479 4.441 3.960 0.002 0.000 0.261 75 G HA3 0.479 4.441 3.960 0.002 0.000 0.261 75 G C -0.670 174.274 174.900 0.073 0.000 1.197 75 G CA -0.313 44.825 45.100 0.065 0.000 0.870 75 G HN 0.319 nan 8.290 nan 0.000 0.548 76 V N 1.317 121.285 119.914 0.091 0.000 2.540 76 V HA 0.308 4.429 4.120 0.002 0.000 0.302 76 V C -1.162 175.015 176.094 0.140 0.000 1.035 76 V CA -0.881 61.480 62.300 0.102 0.000 0.873 76 V CB 1.592 33.460 31.823 0.075 0.000 0.992 76 V HN 0.672 nan 8.190 nan 0.000 0.428 77 Y N 6.090 126.372 120.300 -0.031 0.000 2.402 77 Y HA 0.559 5.111 4.550 0.002 0.000 0.332 77 Y C -0.643 175.165 175.900 -0.153 0.000 0.960 77 Y CA -2.141 55.877 58.100 -0.136 0.000 1.228 77 Y CB 0.920 39.217 38.460 -0.272 0.000 1.120 77 Y HN 0.420 nan 8.280 nan 0.000 0.491 78 I N 6.024 126.685 120.570 0.151 0.000 2.352 78 I HA 0.101 4.273 4.170 0.002 0.000 0.290 78 I C -0.150 175.897 176.117 -0.117 0.000 1.036 78 I CA -0.128 61.094 61.300 -0.130 0.000 1.336 78 I CB 1.033 38.821 38.000 -0.353 0.000 1.407 78 I HN 0.578 nan 8.210 nan 0.000 0.497 79 D N 7.377 127.656 120.400 -0.202 0.000 2.472 79 D HA 0.250 4.891 4.640 0.002 0.000 0.234 79 D C -0.766 175.530 176.300 -0.007 0.000 1.088 79 D CA -0.406 53.571 54.000 -0.039 0.000 0.882 79 D CB 0.208 40.984 40.800 -0.041 0.000 1.037 79 D HN 0.011 nan 8.370 nan 0.000 0.520 80 F N 2.490 122.444 119.950 0.007 0.000 2.472 80 F HA 0.171 4.699 4.527 0.002 0.000 0.364 80 F C 1.902 177.602 175.800 -0.166 0.000 1.090 80 F CA -0.018 57.874 58.000 -0.180 0.000 1.188 80 F CB 0.784 39.384 39.000 -0.668 0.000 1.105 80 F HN 0.515 nan 8.300 nan 0.000 0.536 81 H N 3.038 122.143 119.070 0.057 0.000 2.551 81 H HA -0.039 4.519 4.556 0.002 0.000 0.266 81 H C -0.005 175.322 175.328 -0.001 0.000 0.964 81 H CA 0.123 56.193 56.048 0.037 0.000 1.180 81 H CB 0.161 29.994 29.762 0.118 0.000 1.408 81 H HN 0.553 nan 8.280 nan 0.000 0.563 82 Y N 0.978 121.378 120.300 0.167 0.000 3.037 82 Y HA -0.249 4.303 4.550 0.002 0.000 0.204 82 Y C 0.321 176.010 175.900 -0.352 0.000 1.275 82 Y CA 0.661 58.678 58.100 -0.138 0.000 1.066 82 Y CB -1.999 36.446 38.460 -0.026 0.000 1.305 82 Y HN 0.090 nan 8.280 nan 0.000 0.499 83 S N -1.340 114.215 115.700 -0.242 0.000 2.611 83 S HA 0.502 4.973 4.470 0.002 0.000 0.268 83 S C 0.228 174.563 174.600 -0.441 0.000 1.156 83 S CA -0.566 57.394 58.200 -0.399 0.000 0.817 83 S CB 1.283 64.266 63.200 -0.361 0.000 1.122 83 S HN 0.102 nan 8.310 nan 0.000 0.466 84 D N 1.120 121.243 120.400 -0.462 0.000 2.349 84 D HA 0.209 4.850 4.640 0.002 0.000 0.215 84 D C 0.627 176.521 176.300 -0.676 0.000 1.016 84 D CA 0.728 54.504 54.000 -0.374 0.000 0.870 84 D CB 0.707 41.350 40.800 -0.263 0.000 0.917 84 D HN 0.429 nan 8.370 nan 0.000 0.524 85 T N -1.723 112.186 114.554 -1.074 0.000 2.647 85 T HA 0.290 4.641 4.350 0.002 0.000 0.295 85 T C -1.399 172.334 174.700 -1.611 0.000 1.126 85 T CA -0.802 60.248 62.100 -1.750 0.000 1.040 85 T CB 0.226 68.628 68.868 -0.778 0.000 1.472 85 T HN -0.090 nan 8.240 nan 0.000 0.500 86 W N 1.858 122.558 121.300 -1.000 0.000 2.435 86 W HA 0.414 5.075 4.660 0.002 0.000 0.337 86 W C 0.531 176.946 176.519 -0.174 0.000 1.300 86 W CA -0.163 57.054 57.345 -0.213 0.000 1.298 86 W CB -0.123 29.307 29.460 -0.050 0.000 1.217 86 W HN 0.686 nan 8.180 nan 0.000 0.565 87 A N 3.969 126.939 122.820 0.251 0.000 2.303 87 A HA 0.705 5.026 4.320 0.002 0.000 0.320 87 A C -0.679 176.828 177.584 -0.129 0.000 1.192 87 A CA -0.592 51.395 52.037 -0.082 0.000 0.821 87 A CB 0.699 19.578 19.000 -0.201 0.000 1.188 87 A HN 0.630 nan 8.150 nan 0.000 0.492 88 D N 1.380 121.699 120.400 -0.135 0.000 2.759 88 D HA 0.498 5.139 4.640 0.002 0.000 0.321 88 D C -2.736 173.491 176.300 -0.121 0.000 1.267 88 D CA -1.274 52.650 54.000 -0.127 0.000 0.933 88 D CB 0.371 41.134 40.800 -0.062 0.000 1.431 88 D HN 0.048 nan 8.370 nan 0.000 0.504 89 P HA 0.034 nan 4.420 nan 0.000 0.223 89 P C 0.614 178.005 177.300 0.151 0.000 1.144 89 P CA 1.768 64.888 63.100 0.033 0.000 0.783 89 P CB 0.119 31.820 31.700 0.002 0.000 0.771 90 A N -2.296 120.556 122.820 0.053 0.000 2.390 90 A HA 0.174 4.495 4.320 0.002 0.000 0.232 90 A C -0.221 177.066 177.584 -0.494 0.000 1.233 90 A CA 0.229 52.247 52.037 -0.032 0.000 0.907 90 A CB -0.455 18.465 19.000 -0.134 0.000 0.967 90 A HN 0.193 nan 8.150 nan 0.000 0.512 91 H N -0.595 118.270 119.070 -0.342 0.000 3.181 91 H HA 0.471 5.028 4.556 0.002 0.000 0.331 91 H C -1.043 173.783 175.328 -0.837 0.000 0.988 91 H CA -0.444 55.283 56.048 -0.536 0.000 1.449 91 H CB 1.006 30.627 29.762 -0.234 0.000 1.749 91 H HN 0.062 nan 8.280 nan 0.000 0.501 92 Q N 2.607 121.667 119.800 -1.232 0.000 3.048 92 Q HA 0.190 4.531 4.340 0.002 0.000 0.337 92 Q C -0.556 175.068 176.000 -0.628 0.000 0.845 92 Q CA -0.292 54.906 55.803 -1.008 0.000 0.942 92 Q CB 1.223 29.046 28.738 -1.525 0.000 1.454 92 Q HN 0.655 nan 8.270 nan 0.000 0.392 93 T N 1.516 115.847 114.554 -0.372 0.000 2.853 93 T HA 0.133 4.484 4.350 0.002 0.000 0.298 93 T C 0.636 175.199 174.700 -0.229 0.000 0.978 93 T CA -0.139 61.834 62.100 -0.212 0.000 1.152 93 T CB 0.219 68.988 68.868 -0.166 0.000 0.914 93 T HN 0.317 nan 8.240 nan 0.000 0.539 94 M N 5.933 125.444 119.600 -0.148 0.000 2.261 94 M HA 0.147 4.628 4.480 0.002 0.000 0.350 94 M C -2.310 173.801 176.300 -0.316 0.000 1.343 94 M CA -1.506 53.689 55.300 -0.176 0.000 1.003 94 M CB 0.008 32.587 32.600 -0.035 0.000 1.848 94 M HN 0.251 nan 8.290 nan 0.000 0.456 95 P HA 0.166 nan 4.420 nan 0.000 0.268 95 P C -1.321 175.718 177.300 -0.435 0.000 1.205 95 P CA -0.118 62.522 63.100 -0.768 0.000 0.771 95 P CB 0.453 31.119 31.700 -1.723 0.000 0.858 96 A N 2.909 125.582 122.820 -0.245 0.000 2.511 96 A HA 0.419 4.740 4.320 0.002 0.000 0.242 96 A C 1.575 179.185 177.584 0.044 0.000 1.069 96 A CA 0.828 52.819 52.037 -0.077 0.000 0.763 96 A CB -1.283 17.685 19.000 -0.052 0.000 1.001 96 A HN 0.866 nan 8.150 nan 0.000 0.498 97 G N 0.529 109.393 108.800 0.106 0.000 2.225 97 G HA2 -0.230 3.731 3.960 0.002 0.000 0.254 97 G HA3 -0.230 3.731 3.960 0.002 0.000 0.254 97 G C -0.047 175.029 174.900 0.294 0.000 0.988 97 G CA 0.322 45.529 45.100 0.179 0.000 0.625 97 G HN 0.763 nan 8.290 nan 0.000 0.527 98 W N 3.077 124.357 121.300 -0.033 0.000 2.261 98 W HA 0.578 5.239 4.660 0.002 0.000 0.323 98 W C -1.213 175.294 176.519 -0.019 0.000 1.243 98 W CA -2.115 55.209 57.345 -0.034 0.000 1.210 98 W CB 0.152 29.580 29.460 -0.053 0.000 1.149 98 W HN 0.062 nan 8.180 nan 0.000 0.562 99 P HA 0.137 nan 4.420 nan 0.000 0.274 99 P C 0.103 177.467 177.300 0.107 0.000 1.231 99 P CA -0.073 63.079 63.100 0.087 0.000 0.790 99 P CB 1.597 33.315 31.700 0.029 0.000 0.951 100 S N -0.502 115.245 115.700 0.080 0.000 2.456 100 S HA -0.027 4.444 4.470 0.002 0.000 0.224 100 S C 0.691 175.326 174.600 0.058 0.000 1.035 100 S CA 0.145 58.390 58.200 0.074 0.000 0.940 100 S CB -0.365 62.869 63.200 0.057 0.000 0.799 100 S HN 0.693 nan 8.310 nan 0.000 0.508 101 D N 1.865 122.293 120.400 0.046 0.000 2.424 101 D HA -0.005 4.636 4.640 0.002 0.000 0.244 101 D C 1.180 177.506 176.300 0.042 0.000 1.134 101 D CA -0.272 53.749 54.000 0.036 0.000 0.881 101 D CB 0.993 41.811 40.800 0.030 0.000 1.191 101 D HN 0.026 nan 8.370 nan 0.000 0.445 102 I N 2.149 122.739 120.570 0.033 0.000 2.194 102 I HA -0.329 3.842 4.170 0.002 0.000 0.246 102 I C 1.316 177.456 176.117 0.038 0.000 1.093 102 I CA 1.769 63.089 61.300 0.034 0.000 1.355 102 I CB -0.361 37.649 38.000 0.017 0.000 1.046 102 I HN 0.365 nan 8.210 nan 0.000 0.413 103 D N 0.532 120.951 120.400 0.032 0.000 2.087 103 D HA -0.186 4.455 4.640 0.002 0.000 0.192 103 D C 2.008 178.363 176.300 0.092 0.000 0.993 103 D CA 1.530 55.552 54.000 0.036 0.000 0.828 103 D CB -0.468 40.347 40.800 0.024 0.000 0.968 103 D HN 0.398 nan 8.370 nan 0.000 0.448 104 N N 0.055 118.816 118.700 0.101 0.000 2.270 104 N HA -0.091 4.650 4.740 0.002 0.000 0.181 104 N C 1.841 177.400 175.510 0.082 0.000 1.016 104 N CA 0.218 53.346 53.050 0.129 0.000 0.870 104 N CB -0.193 38.337 38.487 0.071 0.000 0.979 104 N HN 0.142 nan 8.380 nan 0.000 0.431 105 L N 1.296 122.554 121.223 0.059 0.000 2.056 105 L HA -0.016 4.325 4.340 0.002 0.000 0.207 105 L C 2.080 178.972 176.870 0.037 0.000 1.078 105 L CA 1.529 56.393 54.840 0.039 0.000 0.749 105 L CB -0.818 41.291 42.059 0.084 0.000 0.901 105 L HN -0.040 nan 8.230 nan 0.000 0.433 106 S N -1.248 114.499 115.700 0.077 0.000 2.382 106 S HA -0.217 4.254 4.470 0.002 0.000 0.228 106 S C 1.558 176.259 174.600 0.168 0.000 1.027 106 S CA 1.363 59.619 58.200 0.093 0.000 0.991 106 S CB -0.661 62.580 63.200 0.068 0.000 0.823 106 S HN 0.680 nan 8.310 nan 0.000 0.469 107 W N 2.720 123.989 121.300 -0.051 0.000 2.381 107 W HA 0.083 4.745 4.660 0.002 0.000 0.301 107 W C 2.115 178.597 176.519 -0.062 0.000 1.205 107 W CA 0.824 58.145 57.345 -0.041 0.000 1.285 107 W CB -0.613 28.809 29.460 -0.065 0.000 1.133 107 W HN 0.074 nan 8.180 nan 0.000 0.521 108 K N 0.717 121.093 120.400 -0.040 0.000 2.026 108 K HA -0.184 4.137 4.320 0.002 0.000 0.208 108 K C 2.109 178.433 176.600 -0.459 0.000 1.048 108 K CA 1.428 57.459 56.287 -0.426 0.000 0.929 108 K CB -1.232 30.841 32.500 -0.713 0.000 0.713 108 K HN 0.237 nan 8.250 nan 0.000 0.439 109 L N 0.453 121.496 121.223 -0.299 0.000 2.046 109 L HA -0.176 4.166 4.340 0.002 0.000 0.208 109 L C 2.302 179.187 176.870 0.024 0.000 1.077 109 L CA 1.770 56.506 54.840 -0.172 0.000 0.747 109 L CB -0.891 41.108 42.059 -0.100 0.000 0.896 109 L HN 0.289 nan 8.230 nan 0.000 0.432 110 Y N 0.192 120.501 120.300 0.014 0.000 2.163 110 Y HA -0.251 4.300 4.550 0.002 0.000 0.288 110 Y C 2.379 178.325 175.900 0.078 0.000 1.136 110 Y CA 2.041 60.195 58.100 0.090 0.000 1.147 110 Y CB -0.305 38.258 38.460 0.170 0.000 0.987 110 Y HN 0.315 nan 8.280 nan 0.000 0.509 111 N N -0.266 118.538 118.700 0.173 0.000 2.069 111 N HA -0.259 4.482 4.740 0.002 0.000 0.191 111 N C 1.729 177.193 175.510 -0.077 0.000 1.031 111 N CA 1.861 54.915 53.050 0.007 0.000 0.852 111 N CB -1.196 37.246 38.487 -0.074 0.000 1.018 111 N HN 0.598 nan 8.380 nan 0.000 0.423 112 Y N 1.773 121.973 120.300 -0.166 0.000 2.128 112 Y HA -0.199 4.352 4.550 0.002 0.000 0.284 112 Y C 2.249 178.108 175.900 -0.068 0.000 1.154 112 Y CA 1.916 59.976 58.100 -0.067 0.000 1.149 112 Y CB -0.744 37.740 38.460 0.040 0.000 0.976 112 Y HN -0.008 nan 8.280 nan 0.000 0.505 113 T N 1.411 115.848 114.554 -0.195 0.000 2.708 113 T HA -0.186 4.165 4.350 0.002 0.000 0.266 113 T C 1.788 176.313 174.700 -0.291 0.000 1.037 113 T CA 1.470 63.364 62.100 -0.343 0.000 1.146 113 T CB -0.700 68.094 68.868 -0.123 0.000 0.865 113 T HN 0.339 nan 8.240 nan 0.000 0.435 114 L N 1.809 122.841 121.223 -0.318 0.000 2.012 114 L HA -0.087 4.254 4.340 0.002 0.000 0.210 114 L C 2.074 178.840 176.870 -0.174 0.000 1.073 114 L CA 2.094 56.762 54.840 -0.287 0.000 0.748 114 L CB -0.912 40.880 42.059 -0.446 0.000 0.891 114 L HN 0.192 nan 8.230 nan 0.000 0.431 115 D N -0.705 119.588 120.400 -0.177 0.000 2.104 115 D HA -0.207 4.434 4.640 0.002 0.000 0.194 115 D C 2.105 178.335 176.300 -0.116 0.000 0.994 115 D CA 1.621 55.550 54.000 -0.119 0.000 0.830 115 D CB -0.109 40.630 40.800 -0.100 0.000 0.959 115 D HN 0.464 nan 8.370 nan 0.000 0.452 116 A N 0.471 123.164 122.820 -0.213 0.000 1.902 116 A HA 0.004 4.325 4.320 0.002 0.000 0.217 116 A C 2.406 180.004 177.584 0.024 0.000 1.181 116 A CA 2.347 54.320 52.037 -0.107 0.000 0.623 116 A CB -1.211 17.680 19.000 -0.181 0.000 0.818 116 A HN 0.356 nan 8.150 nan 0.000 0.443 117 A N 0.245 123.078 122.820 0.021 0.000 1.902 117 A HA -0.212 4.109 4.320 0.002 0.000 0.217 117 A C 1.933 179.530 177.584 0.023 0.000 1.181 117 A CA 1.856 53.926 52.037 0.056 0.000 0.623 117 A CB -0.643 18.378 19.000 0.036 0.000 0.818 117 A HN 0.553 nan 8.150 nan 0.000 0.443 118 N N -0.010 118.688 118.700 -0.004 0.000 2.188 118 N HA -0.108 4.633 4.740 0.002 0.000 0.184 118 N C 1.592 177.107 175.510 0.009 0.000 1.018 118 N CA 1.438 54.489 53.050 0.001 0.000 0.858 118 N CB -0.321 38.161 38.487 -0.007 0.000 0.989 118 N HN 0.571 nan 8.380 nan 0.000 0.426 119 K N 0.577 120.982 120.400 0.007 0.000 2.097 119 K HA 0.023 4.344 4.320 0.002 0.000 0.205 119 K C 2.075 178.687 176.600 0.021 0.000 1.050 119 K CA 0.562 56.858 56.287 0.014 0.000 0.938 119 K CB -0.079 32.431 32.500 0.016 0.000 0.718 119 K HN 0.118 nan 8.250 nan 0.000 0.442 120 L N 0.752 121.992 121.223 0.029 0.000 2.027 120 L HA -0.224 4.117 4.340 0.002 0.000 0.206 120 L C 2.753 179.638 176.870 0.024 0.000 1.074 120 L CA 1.133 55.991 54.840 0.030 0.000 0.745 120 L CB -0.370 41.713 42.059 0.039 0.000 0.898 120 L HN 0.166 nan 8.230 nan 0.000 0.433 121 Q N 0.587 120.401 119.800 0.024 0.000 2.061 121 Q HA -0.227 4.115 4.340 0.002 0.000 0.204 121 Q C 1.883 177.893 176.000 0.018 0.000 0.984 121 Q CA 1.882 57.698 55.803 0.021 0.000 0.846 121 Q CB -0.284 28.466 28.738 0.020 0.000 0.902 121 Q HN 0.383 nan 8.270 nan 0.000 0.421 122 N N -0.403 118.307 118.700 0.016 0.000 2.364 122 N HA -0.093 4.649 4.740 0.002 0.000 0.183 122 N C 0.764 176.281 175.510 0.013 0.000 1.022 122 N CA 1.178 54.236 53.050 0.014 0.000 0.883 122 N CB -0.114 38.381 38.487 0.013 0.000 0.965 122 N HN 0.404 nan 8.380 nan 0.000 0.438 123 A N -0.136 122.692 122.820 0.014 0.000 2.307 123 A HA 0.429 4.750 4.320 0.002 0.000 0.218 123 A C 1.409 179.000 177.584 0.012 0.000 1.228 123 A CA 0.543 52.587 52.037 0.012 0.000 0.857 123 A CB -0.152 18.855 19.000 0.011 0.000 0.897 123 A HN 0.255 nan 8.150 nan 0.000 0.495 124 G N -0.550 108.259 108.800 0.014 0.000 2.143 124 G HA2 -0.184 3.777 3.960 0.002 0.000 0.248 124 G HA3 -0.184 3.777 3.960 0.002 0.000 0.248 124 G C -0.108 174.803 174.900 0.018 0.000 0.991 124 G CA 0.290 45.399 45.100 0.015 0.000 0.689 124 G HN 0.353 nan 8.290 nan 0.000 0.522 125 I N 0.617 121.199 120.570 0.020 0.000 2.328 125 I HA 0.404 4.575 4.170 0.002 0.000 0.287 125 I C -0.016 176.117 176.117 0.026 0.000 1.012 125 I CA -0.679 60.635 61.300 0.024 0.000 1.195 125 I CB 1.316 39.330 38.000 0.024 0.000 1.350 125 I HN 0.065 nan 8.210 nan 0.000 0.464 126 Q N 7.781 127.598 119.800 0.027 0.000 2.508 126 Q HA 0.364 4.705 4.340 0.002 0.000 0.247 126 Q C -2.258 173.762 176.000 0.034 0.000 1.047 126 Q CA -1.507 54.314 55.803 0.029 0.000 0.783 126 Q CB 1.148 29.902 28.738 0.027 0.000 1.172 126 Q HN 0.393 nan 8.270 nan 0.000 0.515 127 P HA -0.060 nan 4.420 nan 0.000 0.267 127 P C 0.403 177.723 177.300 0.034 0.000 1.200 127 P CA 0.101 63.222 63.100 0.034 0.000 0.772 127 P CB 1.177 32.887 31.700 0.017 0.000 0.855 128 T N -0.345 114.238 114.554 0.048 0.000 3.043 128 T HA 0.165 4.516 4.350 0.002 0.000 0.263 128 T C 0.940 175.616 174.700 -0.042 0.000 1.094 128 T CA 0.551 62.686 62.100 0.058 0.000 1.127 128 T CB -0.148 68.823 68.868 0.172 0.000 0.905 128 T HN 0.355 nan 8.240 nan 0.000 0.490 129 I N 0.683 121.182 120.570 -0.118 0.000 2.686 129 I HA 0.554 4.726 4.170 0.002 0.000 0.295 129 I C -1.512 174.500 176.117 -0.175 0.000 1.114 129 I CA -1.432 59.697 61.300 -0.284 0.000 1.038 129 I CB 3.026 40.584 38.000 -0.737 0.000 1.238 129 I HN -0.179 nan 8.210 nan 0.000 0.420 130 V N 3.534 123.369 119.914 -0.132 0.000 2.569 130 V HA 0.349 4.470 4.120 0.002 0.000 0.301 130 V C -0.221 175.900 176.094 0.046 0.000 1.044 130 V CA -0.596 61.704 62.300 -0.000 0.000 0.874 130 V CB 2.097 33.977 31.823 0.095 0.000 1.002 130 V HN 0.848 nan 8.190 nan 0.000 0.424 131 S N 5.315 121.089 115.700 0.124 0.000 2.480 131 S HA 0.665 5.136 4.470 0.002 0.000 0.286 131 S C -0.100 174.650 174.600 0.250 0.000 1.180 131 S CA -0.673 57.626 58.200 0.166 0.000 1.075 131 S CB 1.100 64.438 63.200 0.230 0.000 0.996 131 S HN 0.779 nan 8.310 nan 0.000 0.487 132 I N 0.994 121.728 120.570 0.273 0.000 2.206 132 I HA 0.710 4.881 4.170 0.002 0.000 0.292 132 I C 0.610 176.955 176.117 0.380 0.000 1.156 132 I CA -0.242 61.309 61.300 0.419 0.000 1.356 132 I CB -1.068 37.189 38.000 0.429 0.000 1.494 132 I HN 1.072 nan 8.210 nan 0.000 0.601 133 G N 4.057 112.975 108.800 0.197 0.000 2.515 133 G HA2 -0.147 3.814 3.960 0.002 0.000 0.686 133 G HA3 -0.147 3.814 3.960 0.002 0.000 0.686 133 G C -1.728 173.187 174.900 0.025 0.000 1.274 133 G CA -0.946 44.242 45.100 0.146 0.000 0.874 133 G HN 0.821 nan 8.290 nan 0.000 0.631 134 N N 0.391 119.006 118.700 -0.141 0.000 2.399 134 N HA 0.513 5.254 4.740 0.002 0.000 0.280 134 N C 0.280 175.532 175.510 -0.430 0.000 1.008 134 N CA -0.110 52.778 53.050 -0.270 0.000 0.894 134 N CB 0.913 38.988 38.487 -0.687 0.000 1.273 134 N HN 0.794 nan 8.380 nan 0.000 0.486 135 E N 2.462 122.192 120.200 -0.783 0.000 2.183 135 E HA -0.205 4.146 4.350 0.002 0.000 0.196 135 E C 0.074 176.440 176.600 -0.390 0.000 1.364 135 E CA 0.456 56.439 56.400 -0.695 0.000 0.700 135 E CB -1.258 28.139 29.700 -0.504 0.000 1.106 135 E HN 0.667 nan 8.360 nan 0.000 0.347 136 I N -2.081 118.271 120.570 -0.363 0.000 3.784 136 I HA 0.094 4.265 4.170 0.002 0.000 0.314 136 I C 1.782 177.788 176.117 -0.185 0.000 1.401 136 I CA -0.151 61.045 61.300 -0.174 0.000 1.254 136 I CB -0.154 37.827 38.000 -0.032 0.000 1.165 136 I HN 0.093 nan 8.210 nan 0.000 0.420 137 R N 2.248 122.586 120.500 -0.270 0.000 2.152 137 R HA -0.038 4.303 4.340 0.002 0.000 0.232 137 R C 1.470 177.942 176.300 0.287 0.000 1.117 137 R CA 1.441 57.422 56.100 -0.198 0.000 0.981 137 R CB 0.163 30.382 30.300 -0.135 0.000 0.870 137 R HN 0.623 nan 8.270 nan 0.000 0.451 138 A N -0.046 122.951 122.820 0.295 0.000 2.574 138 A HA 0.434 4.756 4.320 0.002 0.000 0.283 138 A C 0.395 178.253 177.584 0.456 0.000 1.270 138 A CA 0.328 52.590 52.037 0.375 0.000 0.945 138 A CB 0.320 19.561 19.000 0.402 0.000 1.127 138 A HN 0.536 nan 8.150 nan 0.000 0.522 139 G N -0.548 108.527 108.800 0.458 0.000 2.587 139 G HA2 0.114 4.076 3.960 0.002 0.000 0.212 139 G HA3 0.114 4.076 3.960 0.002 0.000 0.212 139 G C -0.489 174.637 174.900 0.377 0.000 1.327 139 G CA -0.222 45.134 45.100 0.427 0.000 0.898 139 G HN 1.678 nan 8.290 nan 0.000 0.551 140 L N -3.649 117.764 121.223 0.317 0.000 2.630 140 L HA 0.854 5.195 4.340 0.002 0.000 0.258 140 L C 0.602 177.566 176.870 0.156 0.000 1.072 140 L CA -1.220 53.686 54.840 0.111 0.000 0.885 140 L CB 1.486 43.627 42.059 0.137 0.000 1.502 140 L HN 1.468 nan 8.230 nan 0.000 0.406 141 L N -0.168 121.063 121.223 0.013 0.000 3.895 141 L HA -0.216 4.125 4.340 0.002 0.000 0.511 141 L C -0.820 176.180 176.870 0.218 0.000 1.222 141 L CA 0.489 55.369 54.840 0.067 0.000 0.739 141 L CB -1.385 40.740 42.059 0.110 0.000 1.425 141 L HN 0.476 nan 8.230 nan 0.000 0.817 142 W N 1.288 122.578 121.300 -0.017 0.000 2.158 142 W HA 0.242 4.904 4.660 0.002 0.000 0.339 142 W C -0.908 175.597 176.519 -0.023 0.000 1.294 142 W CA -1.688 55.639 57.345 -0.029 0.000 1.231 142 W CB -0.571 28.864 29.460 -0.042 0.000 1.143 142 W HN 0.076 nan 8.180 nan 0.000 0.571 143 P HA -0.004 nan 4.420 nan 0.000 0.255 143 P C 1.289 178.602 177.300 0.021 0.000 1.248 143 P CA 0.784 63.913 63.100 0.048 0.000 0.807 143 P CB 0.247 31.925 31.700 -0.037 0.000 1.150 144 T N -0.451 114.148 114.554 0.076 0.000 2.665 144 T HA -0.112 4.240 4.350 0.002 0.000 0.268 144 T C 1.742 176.467 174.700 0.041 0.000 1.035 144 T CA 1.972 64.102 62.100 0.049 0.000 1.151 144 T CB -0.899 68.013 68.868 0.074 0.000 0.862 144 T HN 0.243 nan 8.240 nan 0.000 0.438 145 G N 0.872 109.740 108.800 0.115 0.000 3.609 145 G HA2 0.316 4.277 3.960 0.002 0.000 0.280 145 G HA3 0.316 4.277 3.960 0.002 0.000 0.280 145 G C 0.236 175.209 174.900 0.121 0.000 1.155 145 G CA -0.595 44.570 45.100 0.109 0.000 0.876 145 G HN 0.212 nan 8.290 nan 0.000 0.535 146 R N 1.653 122.141 120.500 -0.019 0.000 2.438 146 R HA 0.351 4.692 4.340 0.002 0.000 0.287 146 R C 0.802 176.890 176.300 -0.353 0.000 1.077 146 R CA -0.200 55.719 56.100 -0.302 0.000 1.034 146 R CB 0.045 29.951 30.300 -0.657 0.000 0.993 146 R HN 0.097 nan 8.270 nan 0.000 0.459 147 T N 1.160 115.494 114.554 -0.366 0.000 2.926 147 T HA 0.097 4.448 4.350 0.002 0.000 0.307 147 T C 0.116 174.531 174.700 -0.474 0.000 1.059 147 T CA -0.478 61.259 62.100 -0.606 0.000 1.122 147 T CB 0.630 69.243 68.868 -0.425 0.000 0.972 147 T HN 0.671 nan 8.240 nan 0.000 0.545 148 E N 1.314 121.197 120.200 -0.528 0.000 2.338 148 E HA 0.118 4.469 4.350 0.002 0.000 0.231 148 E C -0.116 175.893 176.600 -0.986 0.000 1.231 148 E CA -0.169 55.610 56.400 -1.035 0.000 1.490 148 E CB -0.464 28.890 29.700 -0.577 0.000 1.360 148 E HN 0.633 nan 8.360 nan 0.000 0.435 149 N N 0.602 118.901 118.700 -0.667 0.000 3.193 149 N HA 0.004 4.745 4.740 0.002 0.000 0.312 149 N C 0.134 175.446 175.510 -0.332 0.000 1.261 149 N CA -0.206 52.619 53.050 -0.375 0.000 1.208 149 N CB 0.165 38.514 38.487 -0.231 0.000 1.471 149 N HN 0.403 nan 8.380 nan 0.000 0.548 150 W N 0.784 121.970 121.300 -0.190 0.000 2.321 150 W HA -0.256 4.405 4.660 0.002 0.000 0.306 150 W C 2.402 178.801 176.519 -0.200 0.000 1.217 150 W CA 0.572 57.757 57.345 -0.266 0.000 1.257 150 W CB -0.131 29.148 29.460 -0.302 0.000 1.145 150 W HN 0.380 nan 8.180 nan 0.000 0.509 151 A N 0.884 123.750 122.820 0.077 0.000 1.883 151 A HA -0.259 4.062 4.320 0.002 0.000 0.217 151 A C 1.811 179.395 177.584 0.001 0.000 1.186 151 A CA 2.198 54.247 52.037 0.020 0.000 0.624 151 A CB -0.961 18.041 19.000 0.003 0.000 0.822 151 A HN 0.305 nan 8.150 nan 0.000 0.444 152 N N 0.049 118.741 118.700 -0.015 0.000 2.142 152 N HA -0.064 4.677 4.740 0.002 0.000 0.186 152 N C 1.597 177.115 175.510 0.014 0.000 1.023 152 N CA 1.453 54.500 53.050 -0.005 0.000 0.852 152 N CB -0.471 38.005 38.487 -0.018 0.000 0.998 152 N HN 0.577 nan 8.380 nan 0.000 0.424 153 I N 0.782 121.351 120.570 -0.003 0.000 2.179 153 I HA -0.253 3.919 4.170 0.002 0.000 0.242 153 I C 2.242 178.377 176.117 0.031 0.000 1.088 153 I CA 1.135 62.448 61.300 0.021 0.000 1.357 153 I CB -0.357 37.628 38.000 -0.025 0.000 1.051 153 I HN 0.077 nan 8.210 nan 0.000 0.409 154 A N 0.811 123.631 122.820 -0.001 0.000 1.902 154 A HA -0.265 4.057 4.320 0.002 0.000 0.217 154 A C 2.372 180.003 177.584 0.078 0.000 1.181 154 A CA 2.060 54.103 52.037 0.010 0.000 0.623 154 A CB -0.626 18.357 19.000 -0.028 0.000 0.818 154 A HN 0.356 nan 8.150 nan 0.000 0.443 155 R N -0.244 120.290 120.500 0.058 0.000 2.081 155 R HA -0.015 4.326 4.340 0.002 0.000 0.235 155 R C 1.941 178.324 176.300 0.138 0.000 1.131 155 R CA 1.536 57.686 56.100 0.084 0.000 0.960 155 R CB -0.535 29.786 30.300 0.035 0.000 0.856 155 R HN 0.494 nan 8.270 nan 0.000 0.436 156 L N 0.182 121.468 121.223 0.106 0.000 2.017 156 L HA -0.171 4.170 4.340 0.002 0.000 0.208 156 L C 2.365 179.315 176.870 0.134 0.000 1.073 156 L CA 1.251 56.153 54.840 0.103 0.000 0.745 156 L CB -0.439 41.667 42.059 0.080 0.000 0.894 156 L HN 0.262 nan 8.230 nan 0.000 0.432 157 L N -1.110 120.208 121.223 0.159 0.000 2.131 157 L HA -0.247 4.094 4.340 0.002 0.000 0.210 157 L C 2.644 179.661 176.870 0.245 0.000 1.092 157 L CA 1.096 56.049 54.840 0.189 0.000 0.759 157 L CB -0.700 41.461 42.059 0.171 0.000 0.903 157 L HN 0.335 nan 8.230 nan 0.000 0.435 158 H N -0.243 118.939 119.070 0.187 0.000 2.353 158 H HA -0.126 4.431 4.556 0.002 0.000 0.300 158 H C 2.399 177.949 175.328 0.369 0.000 1.090 158 H CA 1.849 58.068 56.048 0.285 0.000 1.327 158 H CB 0.143 30.028 29.762 0.205 0.000 1.383 158 H HN 0.119 nan 8.280 nan 0.000 0.508 159 S N -0.093 115.763 115.700 0.260 0.000 2.368 159 S HA -0.117 4.354 4.470 0.002 0.000 0.224 159 S C 2.396 177.174 174.600 0.297 0.000 1.029 159 S CA 0.832 59.188 58.200 0.260 0.000 0.988 159 S CB -0.528 62.800 63.200 0.214 0.000 0.838 159 S HN 0.665 nan 8.310 nan 0.000 0.462 160 A N 1.709 124.645 122.820 0.192 0.000 1.877 160 A HA 0.115 4.436 4.320 0.002 0.000 0.216 160 A C 2.376 180.059 177.584 0.166 0.000 1.186 160 A CA 1.709 53.841 52.037 0.159 0.000 0.620 160 A CB -1.177 17.922 19.000 0.165 0.000 0.822 160 A HN 0.506 nan 8.150 nan 0.000 0.443 161 A N -1.427 121.483 122.820 0.150 0.000 1.883 161 A HA -0.190 4.131 4.320 0.002 0.000 0.217 161 A C 1.929 179.441 177.584 -0.120 0.000 1.186 161 A CA 1.503 53.556 52.037 0.027 0.000 0.624 161 A CB -0.936 18.073 19.000 0.015 0.000 0.822 161 A HN 0.743 nan 8.150 nan 0.000 0.444 162 W N -0.208 121.105 121.300 0.022 0.000 2.595 162 W HA 0.166 4.828 4.660 0.002 0.000 0.257 162 W C 2.346 178.948 176.519 0.138 0.000 1.267 162 W CA 0.646 58.036 57.345 0.076 0.000 1.300 162 W CB -0.300 29.167 29.460 0.011 0.000 1.120 162 W HN 0.386 nan 8.180 nan 0.000 0.618 163 G N 0.159 109.052 108.800 0.154 0.000 2.422 163 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 163 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 163 G C 1.371 176.190 174.900 -0.135 0.000 1.140 163 G CA 0.904 45.833 45.100 -0.285 0.000 0.775 163 G HN 0.054 nan 8.290 nan 0.000 0.545 164 I N 0.775 121.324 120.570 -0.036 0.000 2.235 164 I HA -0.004 4.167 4.170 0.002 0.000 0.241 164 I C 2.535 178.622 176.117 -0.050 0.000 1.085 164 I CA 1.024 62.313 61.300 -0.018 0.000 1.378 164 I CB -0.966 37.044 38.000 0.017 0.000 1.076 164 I HN 0.168 nan 8.210 nan 0.000 0.415 165 K N 0.653 120.975 120.400 -0.130 0.000 2.152 165 K HA -0.183 4.139 4.320 0.002 0.000 0.206 165 K C 1.162 177.770 176.600 0.014 0.000 1.048 165 K CA 1.355 57.532 56.287 -0.182 0.000 0.933 165 K CB -0.072 32.044 32.500 -0.639 0.000 0.721 165 K HN 0.282 nan 8.250 nan 0.000 0.447 166 D N 0.502 120.978 120.400 0.127 0.000 2.340 166 D HA -0.025 4.616 4.640 0.002 0.000 0.220 166 D C 0.669 177.020 176.300 0.085 0.000 1.039 166 D CA 0.264 54.375 54.000 0.185 0.000 0.866 166 D CB 0.139 41.137 40.800 0.330 0.000 0.913 166 D HN 0.154 nan 8.370 nan 0.000 0.523 167 S N -0.287 115.429 115.700 0.026 0.000 2.634 167 S HA 0.160 4.631 4.470 0.002 0.000 0.261 167 S C 1.350 175.964 174.600 0.024 0.000 1.271 167 S CA -0.265 57.940 58.200 0.008 0.000 0.985 167 S CB 1.433 64.627 63.200 -0.010 0.000 0.968 167 S HN 0.048 nan 8.310 nan 0.000 0.568 168 S N -0.074 115.638 115.700 0.020 0.000 2.593 168 S HA 0.208 4.679 4.470 0.002 0.000 0.217 168 S C 0.525 175.138 174.600 0.022 0.000 0.966 168 S CA -0.509 57.705 58.200 0.024 0.000 0.914 168 S CB -0.881 62.333 63.200 0.023 0.000 0.776 168 S HN 0.607 nan 8.310 nan 0.000 0.523 169 L N 2.687 123.922 121.223 0.020 0.000 2.584 169 L HA 0.178 4.519 4.340 0.002 0.000 0.272 169 L C 0.376 177.258 176.870 0.020 0.000 1.195 169 L CA 0.161 55.014 54.840 0.022 0.000 0.920 169 L CB 0.513 42.587 42.059 0.025 0.000 1.173 169 L HN 0.264 nan 8.230 nan 0.000 0.489 170 S N 5.328 121.040 115.700 0.020 0.000 2.750 170 S HA 0.513 4.984 4.470 0.002 0.000 0.276 170 S C -2.347 172.264 174.600 0.019 0.000 1.165 170 S CA -1.167 57.044 58.200 0.019 0.000 1.047 170 S CB 1.380 64.591 63.200 0.019 0.000 1.056 170 S HN 0.396 nan 8.310 nan 0.000 0.481 171 P HA 0.354 nan 4.420 nan 0.000 0.274 171 P C -0.690 176.620 177.300 0.018 0.000 1.246 171 P CA -0.580 62.531 63.100 0.019 0.000 0.795 171 P CB 0.525 32.237 31.700 0.020 0.000 1.006 172 K N 1.474 121.881 120.400 0.012 0.000 2.258 172 K HA 0.318 4.639 4.320 0.002 0.000 0.264 172 K C -1.764 174.843 176.600 0.010 0.000 1.007 172 K CA -1.447 54.843 56.287 0.006 0.000 0.941 172 K CB -0.561 31.932 32.500 -0.011 0.000 0.966 172 K HN 0.423 nan 8.250 nan 0.000 0.480 173 P HA 0.245 nan 4.420 nan 0.000 0.283 173 P C -1.200 176.097 177.300 -0.005 0.000 1.278 173 P CA -0.648 62.456 63.100 0.006 0.000 0.834 173 P CB 0.912 32.617 31.700 0.009 0.000 1.150 174 K N 0.904 121.292 120.400 -0.020 0.000 2.298 174 K HA 0.374 4.696 4.320 0.002 0.000 0.280 174 K C 0.114 176.698 176.600 -0.028 0.000 1.032 174 K CA -0.391 55.883 56.287 -0.022 0.000 0.958 174 K CB 0.321 32.802 32.500 -0.032 0.000 0.978 174 K HN 0.404 nan 8.250 nan 0.000 0.472 175 I N 3.995 124.578 120.570 0.022 0.000 2.331 175 I HA 0.241 4.412 4.170 0.002 0.000 0.292 175 I C 0.039 176.234 176.117 0.129 0.000 0.998 175 I CA -0.323 61.023 61.300 0.076 0.000 1.267 175 I CB 1.061 39.128 38.000 0.111 0.000 1.386 175 I HN 0.502 nan 8.210 nan 0.000 0.476 176 M N 7.444 127.095 119.600 0.085 0.000 2.456 176 M HA 0.589 5.070 4.480 0.002 0.000 0.324 176 M C -1.610 174.756 176.300 0.110 0.000 1.124 176 M CA -0.552 54.804 55.300 0.093 0.000 0.959 176 M CB 2.143 34.694 32.600 -0.082 0.000 1.692 176 M HN 0.458 nan 8.290 nan 0.000 0.444 177 I N 3.436 124.069 120.570 0.105 0.000 2.378 177 I HA 0.324 4.495 4.170 0.002 0.000 0.291 177 I C -0.755 175.409 176.117 0.079 0.000 0.992 177 I CA -0.571 60.738 61.300 0.015 0.000 1.154 177 I CB 1.504 39.412 38.000 -0.153 0.000 1.315 177 I HN 0.694 nan 8.210 nan 0.000 0.448 178 H N 7.180 126.186 119.070 -0.107 0.000 2.539 178 H HA 0.533 5.090 4.556 0.002 0.000 0.332 178 H C -1.673 173.510 175.328 -0.241 0.000 1.031 178 H CA -0.892 55.094 56.048 -0.104 0.000 1.206 178 H CB 1.406 31.151 29.762 -0.028 0.000 1.446 178 H HN 0.346 nan 8.280 nan 0.000 0.496 179 L N 4.709 125.842 121.223 -0.149 0.000 2.333 179 L HA 0.191 4.532 4.340 0.002 0.000 0.269 179 L C 0.258 177.017 176.870 -0.185 0.000 1.010 179 L CA -0.605 54.006 54.840 -0.382 0.000 0.818 179 L CB 1.666 43.451 42.059 -0.456 0.000 1.306 179 L HN 0.816 nan 8.230 nan 0.000 0.430 180 D N 0.288 120.550 120.400 -0.229 0.000 2.447 180 D HA 0.057 4.699 4.640 0.002 0.000 0.265 180 D C -0.413 175.839 176.300 -0.081 0.000 1.250 180 D CA -0.379 53.569 54.000 -0.086 0.000 1.046 180 D CB 0.148 40.886 40.800 -0.104 0.000 1.095 180 D HN 0.427 nan 8.370 nan 0.000 0.555 181 N N -0.884 117.788 118.700 -0.047 0.000 2.669 181 N HA -0.114 4.627 4.740 0.002 0.000 0.266 181 N C 1.151 176.427 175.510 -0.389 0.000 1.024 181 N CA 0.849 53.708 53.050 -0.318 0.000 0.766 181 N CB -1.428 36.679 38.487 -0.634 0.000 0.898 181 N HN 0.716 nan 8.380 nan 0.000 0.548 182 G N 0.168 108.980 108.800 0.020 0.000 2.501 182 G HA2 -0.225 3.736 3.960 0.002 0.000 0.220 182 G HA3 -0.225 3.736 3.960 0.002 0.000 0.220 182 G C 1.349 176.336 174.900 0.144 0.000 1.114 182 G CA 0.777 45.946 45.100 0.116 0.000 0.757 182 G HN 0.763 nan 8.290 nan 0.000 0.559 183 W N 0.358 121.846 121.300 0.312 0.000 2.678 183 W HA 0.192 4.853 4.660 0.002 0.000 0.256 183 W C -0.357 176.318 176.519 0.260 0.000 1.280 183 W CA 0.165 57.678 57.345 0.280 0.000 1.345 183 W CB -0.172 29.511 29.460 0.372 0.000 1.118 183 W HN 0.109 nan 8.180 nan 0.000 0.629 184 D N 1.634 121.760 120.400 -0.458 0.000 2.517 184 D HA -0.049 4.592 4.640 0.002 0.000 0.220 184 D C 1.337 177.661 176.300 0.039 0.000 1.158 184 D CA -0.509 53.274 54.000 -0.361 0.000 0.992 184 D CB -0.685 39.558 40.800 -0.928 0.000 1.058 184 D HN 0.236 nan 8.370 nan 0.000 0.516 185 W N 3.778 125.121 121.300 0.071 0.000 2.335 185 W HA -0.208 4.453 4.660 0.002 0.000 0.311 185 W C 1.347 177.961 176.519 0.157 0.000 1.213 185 W CA 1.419 58.844 57.345 0.133 0.000 1.274 185 W CB -0.233 29.312 29.460 0.143 0.000 1.148 185 W HN 0.412 nan 8.180 nan 0.000 0.498 186 G N 0.542 109.285 108.800 -0.095 0.000 2.469 186 G HA2 -0.338 3.623 3.960 0.002 0.000 0.219 186 G HA3 -0.338 3.623 3.960 0.002 0.000 0.219 186 G C 1.397 176.210 174.900 -0.144 0.000 1.150 186 G CA 1.890 46.861 45.100 -0.216 0.000 0.763 186 G HN 0.335 nan 8.290 nan 0.000 0.561 187 T N 0.534 115.051 114.554 -0.062 0.000 2.812 187 T HA -0.049 4.302 4.350 0.002 0.000 0.264 187 T C 2.525 177.339 174.700 0.189 0.000 1.042 187 T CA 1.222 63.373 62.100 0.086 0.000 1.140 187 T CB -0.131 68.728 68.868 -0.015 0.000 0.870 187 T HN 0.159 nan 8.240 nan 0.000 0.445 188 Q N 1.333 121.178 119.800 0.075 0.000 2.061 188 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 188 Q C 2.294 178.417 176.000 0.205 0.000 0.984 188 Q CA 1.428 57.342 55.803 0.186 0.000 0.846 188 Q CB -0.691 28.259 28.738 0.352 0.000 0.902 188 Q HN 0.444 nan 8.270 nan 0.000 0.421 189 N N 0.157 118.747 118.700 -0.183 0.000 2.120 189 N HA -0.173 4.568 4.740 0.002 0.000 0.188 189 N C 1.349 176.902 175.510 0.073 0.000 1.024 189 N CA 1.425 54.362 53.050 -0.190 0.000 0.852 189 N CB -0.408 37.461 38.487 -1.030 0.000 1.003 189 N HN 0.344 nan 8.380 nan 0.000 0.424 190 W N -0.096 121.124 121.300 -0.134 0.000 2.335 190 W HA -0.136 4.525 4.660 0.002 0.000 0.311 190 W C 1.989 178.423 176.519 -0.141 0.000 1.213 190 W CA 1.522 58.809 57.345 -0.096 0.000 1.274 190 W CB -0.932 28.510 29.460 -0.030 0.000 1.148 190 W HN 0.270 nan 8.180 nan 0.000 0.498 191 W N -0.277 120.846 121.300 -0.295 0.000 2.380 191 W HA -0.239 4.423 4.660 0.002 0.000 0.317 191 W C 2.394 178.495 176.519 -0.696 0.000 1.196 191 W CA 2.661 59.617 57.345 -0.649 0.000 1.307 191 W CB -1.237 27.998 29.460 -0.373 0.000 1.157 191 W HN -0.079 nan 8.180 nan 0.000 0.483 192 Y N 0.377 120.669 120.300 -0.014 0.000 2.165 192 Y HA -0.265 4.287 4.550 0.002 0.000 0.286 192 Y C 2.708 178.394 175.900 -0.356 0.000 1.155 192 Y CA 2.203 60.129 58.100 -0.290 0.000 1.164 192 Y CB -1.307 36.663 38.460 -0.816 0.000 0.978 192 Y HN -0.132 nan 8.280 nan 0.000 0.513 193 T N 0.011 114.538 114.554 -0.044 0.000 2.708 193 T HA -0.182 4.169 4.350 0.002 0.000 0.266 193 T C 1.754 176.221 174.700 -0.389 0.000 1.037 193 T CA 1.591 63.666 62.100 -0.042 0.000 1.146 193 T CB -0.320 68.553 68.868 0.008 0.000 0.865 193 T HN 0.372 nan 8.240 nan 0.000 0.435 194 N N 0.732 118.915 118.700 -0.862 0.000 2.244 194 N HA -0.028 4.713 4.740 0.002 0.000 0.183 194 N C 1.946 176.789 175.510 -1.111 0.000 1.016 194 N CA 0.677 52.935 53.050 -1.320 0.000 0.866 194 N CB -0.278 36.590 38.487 -2.698 0.000 0.980 194 N HN 0.212 nan 8.380 nan 0.000 0.430 195 V N 1.672 120.964 119.914 -1.037 0.000 2.323 195 V HA -0.100 4.021 4.120 0.002 0.000 0.244 195 V C 2.340 178.233 176.094 -0.335 0.000 1.041 195 V CA 1.040 62.940 62.300 -0.667 0.000 1.025 195 V CB -0.343 30.910 31.823 -0.951 0.000 0.656 195 V HN 0.202 nan 8.190 nan 0.000 0.451 196 L N 0.626 121.703 121.223 -0.242 0.000 2.291 196 L HA -0.121 4.220 4.340 0.002 0.000 0.214 196 L C 2.491 179.329 176.870 -0.053 0.000 1.120 196 L CA 1.338 56.143 54.840 -0.058 0.000 0.799 196 L CB -0.596 41.497 42.059 0.057 0.000 0.925 196 L HN 0.465 nan 8.230 nan 0.000 0.446 197 K N -0.768 119.558 120.400 -0.124 0.000 2.439 197 K HA -0.116 4.205 4.320 0.002 0.000 0.197 197 K C 1.599 178.148 176.600 -0.086 0.000 1.041 197 K CA 0.540 56.771 56.287 -0.094 0.000 0.970 197 K CB -0.023 32.396 32.500 -0.135 0.000 0.773 197 K HN 0.246 nan 8.250 nan 0.000 0.479 198 Q N 0.498 120.238 119.800 -0.100 0.000 2.172 198 Q HA -0.025 4.316 4.340 0.002 0.000 0.200 198 Q C 1.705 177.674 176.000 -0.052 0.000 0.964 198 Q CA 1.626 57.387 55.803 -0.069 0.000 0.855 198 Q CB -0.014 28.686 28.738 -0.063 0.000 0.918 198 Q HN 0.714 nan 8.270 nan 0.000 0.444 199 G N 0.061 108.837 108.800 -0.041 0.000 2.299 199 G HA2 -0.383 3.578 3.960 0.002 0.000 0.237 199 G HA3 -0.383 3.578 3.960 0.002 0.000 0.237 199 G C 1.232 176.094 174.900 -0.064 0.000 1.027 199 G CA 1.197 46.276 45.100 -0.036 0.000 0.619 199 G HN 0.480 nan 8.290 nan 0.000 0.513 200 T N -0.854 113.644 114.554 -0.095 0.000 2.668 200 T HA 0.277 4.628 4.350 0.002 0.000 0.262 200 T C 1.335 175.929 174.700 -0.176 0.000 1.045 200 T CA 1.392 63.369 62.100 -0.204 0.000 1.152 200 T CB -0.037 68.729 68.868 -0.171 0.000 0.864 200 T HN 1.082 nan 8.240 nan 0.000 0.419 201 L N 2.586 123.820 121.223 0.018 0.000 2.313 201 L HA 0.373 4.714 4.340 0.002 0.000 0.282 201 L C -0.290 176.703 176.870 0.206 0.000 1.092 201 L CA -0.247 54.714 54.840 0.202 0.000 0.831 201 L CB 0.255 42.420 42.059 0.177 0.000 1.159 201 L HN 0.261 nan 8.230 nan 0.000 0.442 202 E N 4.288 124.665 120.200 0.294 0.000 2.227 202 E HA 0.181 4.532 4.350 0.002 0.000 0.268 202 E C 0.782 177.557 176.600 0.291 0.000 0.990 202 E CA -0.730 55.816 56.400 0.243 0.000 0.856 202 E CB 1.674 31.505 29.700 0.219 0.000 1.159 202 E HN 0.678 nan 8.360 nan 0.000 0.401 203 L N 1.193 122.532 121.223 0.193 0.000 2.127 203 L HA -0.211 4.130 4.340 0.002 0.000 0.211 203 L C 2.299 179.114 176.870 -0.092 0.000 1.089 203 L CA 1.530 56.401 54.840 0.052 0.000 0.757 203 L CB -0.299 41.784 42.059 0.041 0.000 0.899 203 L HN 0.563 nan 8.230 nan 0.000 0.434 204 S N -2.080 113.645 115.700 0.041 0.000 2.515 204 S HA -0.122 4.349 4.470 0.002 0.000 0.231 204 S C 1.314 175.957 174.600 0.071 0.000 0.987 204 S CA 0.666 58.884 58.200 0.030 0.000 0.936 204 S CB -0.248 63.004 63.200 0.087 0.000 0.766 204 S HN 0.383 nan 8.310 nan 0.000 0.528 205 D N 1.059 121.579 120.400 0.201 0.000 2.277 205 D HA 0.176 4.818 4.640 0.002 0.000 0.208 205 D C 0.356 176.804 176.300 0.247 0.000 0.962 205 D CA 0.583 54.726 54.000 0.237 0.000 0.865 205 D CB 0.013 41.066 40.800 0.422 0.000 0.939 205 D HN 0.673 nan 8.370 nan 0.000 0.510 206 F N -1.348 118.631 119.950 0.047 0.000 2.640 206 F HA 0.495 5.023 4.527 0.002 0.000 0.324 206 F C 0.265 176.079 175.800 0.023 0.000 1.077 206 F CA -1.141 56.879 58.000 0.034 0.000 0.965 206 F CB 1.085 40.134 39.000 0.081 0.000 1.351 206 F HN -0.406 nan 8.300 nan 0.000 0.487 207 D N 0.608 121.034 120.400 0.043 0.000 2.473 207 D HA 0.207 4.848 4.640 0.002 0.000 0.230 207 D C 0.072 176.367 176.300 -0.008 0.000 1.097 207 D CA 0.887 54.849 54.000 -0.064 0.000 0.861 207 D CB 1.007 41.798 40.800 -0.015 0.000 1.114 207 D HN 0.436 nan 8.370 nan 0.000 0.500 208 M N 0.391 120.076 119.600 0.141 0.000 2.572 208 M HA 0.459 4.941 4.480 0.002 0.000 0.299 208 M C -1.050 175.402 176.300 0.253 0.000 1.205 208 M CA -0.440 54.938 55.300 0.130 0.000 0.876 208 M CB 3.377 35.992 32.600 0.024 0.000 1.728 208 M HN -0.347 nan 8.290 nan 0.000 0.458 209 M N 1.332 121.040 119.600 0.180 0.000 2.134 209 M HA 0.541 5.023 4.480 0.002 0.000 0.310 209 M C -0.143 176.244 176.300 0.146 0.000 0.966 209 M CA -0.555 54.868 55.300 0.205 0.000 0.922 209 M CB 1.904 34.591 32.600 0.145 0.000 1.537 209 M HN 0.862 nan 8.290 nan 0.000 0.424 210 G N 2.066 110.946 108.800 0.133 0.000 2.417 210 G HA2 0.777 4.738 3.960 0.002 0.000 0.334 210 G HA3 0.777 4.738 3.960 0.002 0.000 0.334 210 G C -0.977 174.022 174.900 0.164 0.000 1.150 210 G CA -0.611 44.531 45.100 0.071 0.000 0.923 210 G HN 0.658 nan 8.290 nan 0.000 0.485 211 V N -1.467 118.530 119.914 0.139 0.000 2.925 211 V HA 0.831 4.952 4.120 0.002 0.000 0.311 211 V C -0.109 176.107 176.094 0.204 0.000 1.104 211 V CA -0.972 61.459 62.300 0.217 0.000 0.954 211 V CB 1.581 33.513 31.823 0.182 0.000 1.022 211 V HN 0.671 nan 8.190 nan 0.000 0.427 212 S N 2.894 118.763 115.700 0.282 0.000 2.585 212 S HA 0.800 5.271 4.470 0.002 0.000 0.277 212 S C -0.915 173.828 174.600 0.239 0.000 1.241 212 S CA -0.203 58.122 58.200 0.209 0.000 1.041 212 S CB 1.003 64.369 63.200 0.276 0.000 0.987 212 S HN 0.994 nan 8.310 nan 0.000 0.512 213 F N 3.316 123.197 119.950 -0.116 0.000 2.941 213 F HA 0.489 5.017 4.527 0.002 0.000 0.359 213 F C -2.019 173.695 175.800 -0.143 0.000 1.231 213 F CA -0.733 57.289 58.000 0.037 0.000 1.089 213 F CB 0.507 39.573 39.000 0.109 0.000 1.407 213 F HN 0.499 nan 8.300 nan 0.000 0.538 214 Y N 6.325 126.416 120.300 -0.348 0.000 2.468 214 Y HA 0.480 5.031 4.550 0.002 0.000 0.342 214 Y C -1.834 173.499 175.900 -0.944 0.000 1.021 214 Y CA -1.907 55.812 58.100 -0.635 0.000 1.079 214 Y CB 1.731 39.926 38.460 -0.440 0.000 1.226 214 Y HN 0.345 nan 8.280 nan 0.000 0.460 215 P HA 0.013 nan 4.420 nan 0.000 0.257 215 P C 0.030 176.623 177.300 -1.179 0.000 1.241 215 P CA 0.621 63.175 63.100 -0.909 0.000 0.816 215 P CB 0.231 31.567 31.700 -0.606 0.000 1.150 216 F N -3.727 115.677 119.950 -0.910 0.000 2.708 216 F HA 0.454 4.982 4.527 0.002 0.000 0.300 216 F C 0.456 175.827 175.800 -0.715 0.000 1.118 216 F CA -1.552 55.862 58.000 -0.977 0.000 1.307 216 F CB -1.116 37.369 39.000 -0.859 0.000 0.986 216 F HN -0.291 nan 8.300 nan 0.000 0.522 217 Y N 0.268 120.430 120.300 -0.230 0.000 2.527 217 Y HA 0.475 5.026 4.550 0.002 0.000 0.247 217 Y C 0.553 175.925 175.900 -0.879 0.000 1.138 217 Y CA -0.908 56.916 58.100 -0.461 0.000 1.228 217 Y CB 0.513 38.849 38.460 -0.207 0.000 1.252 217 Y HN 0.184 nan 8.280 nan 0.000 0.531 218 S N -0.911 114.501 115.700 -0.479 0.000 2.709 218 S HA 0.133 4.604 4.470 0.002 0.000 0.305 218 S C 0.490 174.883 174.600 -0.345 0.000 0.974 218 S CA -0.022 57.940 58.200 -0.397 0.000 0.837 218 S CB -0.099 62.913 63.200 -0.314 0.000 1.032 218 S HN 0.154 nan 8.310 nan 0.000 0.461 219 S N 2.677 118.261 115.700 -0.193 0.000 2.555 219 S HA 0.018 4.489 4.470 0.002 0.000 0.230 219 S C 1.450 175.898 174.600 -0.253 0.000 0.978 219 S CA 1.135 59.245 58.200 -0.149 0.000 0.934 219 S CB -0.267 62.924 63.200 -0.015 0.000 0.766 219 S HN 0.616 nan 8.310 nan 0.000 0.533 220 S N 1.724 117.155 115.700 -0.448 0.000 2.522 220 S HA 0.304 4.775 4.470 0.002 0.000 0.227 220 S C 1.296 175.332 174.600 -0.941 0.000 0.986 220 S CA 0.518 58.348 58.200 -0.616 0.000 0.929 220 S CB -0.287 62.470 63.200 -0.739 0.000 0.769 220 S HN 0.751 nan 8.310 nan 0.000 0.529 221 A N 3.057 125.244 122.820 -1.053 0.000 3.029 221 A HA 0.318 4.639 4.320 0.002 0.000 0.251 221 A C 0.951 178.492 177.584 -0.072 0.000 1.749 221 A CA -0.423 51.095 52.037 -0.864 0.000 1.386 221 A CB -1.057 17.447 19.000 -0.827 0.000 1.043 221 A HN 0.413 nan 8.150 nan 0.000 0.638 222 T N -2.326 112.247 114.554 0.033 0.000 2.868 222 T HA 0.406 4.757 4.350 0.002 0.000 0.292 222 T C 1.220 176.111 174.700 0.319 0.000 1.028 222 T CA -0.611 61.600 62.100 0.184 0.000 1.059 222 T CB 0.641 69.574 68.868 0.109 0.000 0.991 222 T HN 0.232 nan 8.240 nan 0.000 0.531 223 L N 1.444 122.830 121.223 0.270 0.000 2.141 223 L HA -0.085 4.256 4.340 0.002 0.000 0.209 223 L C 3.128 180.033 176.870 0.058 0.000 1.094 223 L CA 1.379 56.302 54.840 0.138 0.000 0.763 223 L CB -0.769 41.345 42.059 0.091 0.000 0.908 223 L HN 0.958 nan 8.230 nan 0.000 0.437 224 S N 0.260 116.012 115.700 0.087 0.000 2.368 224 S HA -0.162 4.309 4.470 0.002 0.000 0.225 224 S C 2.181 176.834 174.600 0.089 0.000 1.030 224 S CA 0.848 59.087 58.200 0.065 0.000 0.999 224 S CB -0.443 62.797 63.200 0.067 0.000 0.844 224 S HN 0.342 nan 8.310 nan 0.000 0.459 225 A N 1.539 124.452 122.820 0.154 0.000 1.969 225 A HA 0.166 4.487 4.320 0.002 0.000 0.218 225 A C 2.209 179.936 177.584 0.240 0.000 1.169 225 A CA 1.347 53.525 52.037 0.236 0.000 0.635 225 A CB -0.780 18.429 19.000 0.348 0.000 0.810 225 A HN 0.512 nan 8.150 nan 0.000 0.445 226 L N -0.041 121.283 121.223 0.167 0.000 2.027 226 L HA -0.103 4.239 4.340 0.002 0.000 0.206 226 L C 2.283 179.136 176.870 -0.028 0.000 1.074 226 L CA 2.739 57.584 54.840 0.007 0.000 0.745 226 L CB -0.593 41.192 42.059 -0.457 0.000 0.898 226 L HN 0.335 nan 8.230 nan 0.000 0.433 227 K N -0.568 119.804 120.400 -0.047 0.000 2.032 227 K HA -0.182 4.140 4.320 0.002 0.000 0.209 227 K C 2.370 178.947 176.600 -0.038 0.000 1.048 227 K CA 2.103 58.359 56.287 -0.050 0.000 0.927 227 K CB -1.015 31.458 32.500 -0.044 0.000 0.712 227 K HN 0.386 nan 8.250 nan 0.000 0.441 228 S N -0.592 115.100 115.700 -0.014 0.000 2.356 228 S HA -0.142 4.330 4.470 0.002 0.000 0.223 228 S C 2.127 176.663 174.600 -0.106 0.000 1.032 228 S CA 1.838 60.005 58.200 -0.055 0.000 1.005 228 S CB -0.814 62.381 63.200 -0.008 0.000 0.867 228 S HN 0.523 nan 8.310 nan 0.000 0.449 229 S N 0.700 116.417 115.700 0.028 0.000 2.348 229 S HA 0.004 4.475 4.470 0.002 0.000 0.221 229 S C 1.892 176.529 174.600 0.062 0.000 1.033 229 S CA 1.441 59.713 58.200 0.120 0.000 1.010 229 S CB -0.634 62.747 63.200 0.302 0.000 0.891 229 S HN 0.578 nan 8.310 nan 0.000 0.442 230 L N 1.032 122.286 121.223 0.052 0.000 2.046 230 L HA -0.126 4.215 4.340 0.002 0.000 0.208 230 L C 2.422 179.278 176.870 -0.022 0.000 1.077 230 L CA 1.535 56.403 54.840 0.046 0.000 0.747 230 L CB -0.841 41.227 42.059 0.016 0.000 0.896 230 L HN 0.282 nan 8.230 nan 0.000 0.432 231 D N 0.104 120.452 120.400 -0.088 0.000 2.123 231 D HA -0.166 4.476 4.640 0.002 0.000 0.196 231 D C 2.002 178.170 176.300 -0.220 0.000 0.992 231 D CA 1.055 54.977 54.000 -0.129 0.000 0.833 231 D CB -0.225 40.493 40.800 -0.137 0.000 0.954 231 D HN 0.247 nan 8.370 nan 0.000 0.455 232 N N -0.114 118.340 118.700 -0.410 0.000 2.142 232 N HA -0.079 4.662 4.740 0.002 0.000 0.186 232 N C 1.926 177.154 175.510 -0.469 0.000 1.023 232 N CA 0.688 53.281 53.050 -0.762 0.000 0.852 232 N CB -0.266 37.092 38.487 -1.882 0.000 0.998 232 N HN 0.298 nan 8.380 nan 0.000 0.424 233 M N 0.370 119.927 119.600 -0.073 0.000 2.117 233 M HA -0.060 4.422 4.480 0.002 0.000 0.262 233 M C 2.208 178.636 176.300 0.212 0.000 1.065 233 M CA 1.446 56.978 55.300 0.386 0.000 1.114 233 M CB -0.238 32.640 32.600 0.464 0.000 1.361 233 M HN 0.139 nan 8.290 nan 0.000 0.408 234 A N 1.482 124.342 122.820 0.066 0.000 1.877 234 A HA -0.218 4.103 4.320 0.002 0.000 0.216 234 A C 2.092 179.661 177.584 -0.026 0.000 1.186 234 A CA 2.204 54.261 52.037 0.033 0.000 0.620 234 A CB -0.659 18.341 19.000 -0.001 0.000 0.822 234 A HN 0.589 nan 8.150 nan 0.000 0.443 235 K N -1.179 119.162 120.400 -0.099 0.000 2.296 235 K HA 0.020 4.341 4.320 0.002 0.000 0.200 235 K C 1.488 177.974 176.600 -0.190 0.000 1.048 235 K CA 1.717 57.928 56.287 -0.127 0.000 0.966 235 K CB -0.427 31.987 32.500 -0.143 0.000 0.754 235 K HN 0.257 nan 8.250 nan 0.000 0.466 236 T N -0.247 114.129 114.554 -0.297 0.000 2.809 236 T HA -0.014 4.337 4.350 0.002 0.000 0.260 236 T C 0.739 175.049 174.700 -0.650 0.000 1.039 236 T CA 0.883 62.618 62.100 -0.608 0.000 1.141 236 T CB -0.082 68.104 68.868 -1.136 0.000 0.869 236 T HN 0.389 nan 8.240 nan 0.000 0.437 237 W N 0.746 122.059 121.300 0.021 0.000 2.871 237 W HA 0.342 5.004 4.660 0.002 0.000 0.340 237 W C 0.087 176.571 176.519 -0.059 0.000 1.058 237 W CA -0.624 56.707 57.345 -0.024 0.000 1.633 237 W CB -0.352 29.076 29.460 -0.052 0.000 1.067 237 W HN 0.255 nan 8.180 nan 0.000 0.554 238 N N 1.727 120.490 118.700 0.105 0.000 2.716 238 N HA -0.169 4.573 4.740 0.002 0.000 0.250 238 N C -0.086 175.443 175.510 0.032 0.000 1.033 238 N CA 1.163 54.239 53.050 0.045 0.000 0.727 238 N CB -1.209 37.284 38.487 0.011 0.000 0.950 238 N HN 0.067 nan 8.380 nan 0.000 0.541 239 K N 1.034 121.465 120.400 0.051 0.000 2.139 239 K HA 0.326 4.647 4.320 0.002 0.000 0.243 239 K C 0.776 177.396 176.600 0.033 0.000 0.983 239 K CA -0.480 55.805 56.287 -0.002 0.000 0.890 239 K CB 1.207 33.683 32.500 -0.040 0.000 1.090 239 K HN 0.153 nan 8.250 nan 0.000 0.445 240 E N 1.231 121.449 120.200 0.030 0.000 2.392 240 E HA 0.135 4.487 4.350 0.002 0.000 0.264 240 E C -0.152 176.495 176.600 0.077 0.000 1.024 240 E CA 0.156 56.592 56.400 0.060 0.000 0.903 240 E CB 0.621 30.367 29.700 0.077 0.000 0.963 240 E HN 0.297 nan 8.360 nan 0.000 0.432 241 I N 1.237 121.860 120.570 0.088 0.000 2.646 241 I HA 0.589 4.760 4.170 0.002 0.000 0.299 241 I C -0.519 175.664 176.117 0.111 0.000 1.036 241 I CA -0.621 60.737 61.300 0.097 0.000 1.074 241 I CB 1.989 40.043 38.000 0.090 0.000 1.258 241 I HN 0.503 nan 8.210 nan 0.000 0.430 242 A N 4.363 127.251 122.820 0.113 0.000 2.574 242 A HA 0.690 5.012 4.320 0.002 0.000 0.297 242 A C -1.451 176.220 177.584 0.145 0.000 1.062 242 A CA -0.485 51.643 52.037 0.151 0.000 0.686 242 A CB 1.701 20.816 19.000 0.191 0.000 1.285 242 A HN 0.338 nan 8.150 nan 0.000 0.403 243 V N 3.164 123.185 119.914 0.179 0.000 2.353 243 V HA 0.258 4.380 4.120 0.002 0.000 0.264 243 V C 1.237 177.488 176.094 0.261 0.000 1.049 243 V CA 0.457 62.860 62.300 0.172 0.000 0.896 243 V CB 1.003 32.916 31.823 0.150 0.000 1.025 243 V HN 1.219 nan 8.190 nan 0.000 0.475 244 V N 1.425 121.426 119.914 0.144 0.000 3.649 244 V HA 0.424 4.545 4.120 0.002 0.000 0.275 244 V C 0.512 176.684 176.094 0.130 0.000 1.281 244 V CA 0.533 62.909 62.300 0.127 0.000 1.143 244 V CB -0.407 31.328 31.823 -0.148 0.000 0.892 244 V HN 0.830 nan 8.190 nan 0.000 0.441 245 E N -0.316 119.945 120.200 0.102 0.000 2.311 245 E HA 0.620 4.971 4.350 0.002 0.000 0.281 245 E C -1.138 175.324 176.600 -0.229 0.000 0.905 245 E CA -0.164 56.264 56.400 0.046 0.000 0.778 245 E CB 2.404 32.100 29.700 -0.007 0.000 1.240 245 E HN 0.290 nan 8.360 nan 0.000 0.410 246 T N 2.072 116.507 114.554 -0.199 0.000 2.830 246 T HA 0.448 4.800 4.350 0.002 0.000 0.322 246 T C -1.876 172.708 174.700 -0.192 0.000 1.501 246 T CA -0.535 61.389 62.100 -0.293 0.000 1.036 246 T CB 1.408 70.372 68.868 0.160 0.000 1.379 246 T HN 0.535 nan 8.240 nan 0.000 0.493 247 N N 0.702 119.437 118.700 0.058 0.000 2.494 247 N HA 0.562 5.303 4.740 0.002 0.000 0.270 247 N C -2.148 173.606 175.510 0.406 0.000 1.285 247 N CA -0.918 52.224 53.050 0.153 0.000 0.812 247 N CB 2.142 40.976 38.487 0.579 0.000 1.557 247 N HN 0.509 nan 8.380 nan 0.000 0.487 248 W N 3.240 124.801 121.300 0.435 0.000 3.211 248 W HA 0.366 5.027 4.660 0.002 0.000 0.335 248 W C -3.184 173.552 176.519 0.362 0.000 1.113 248 W CA -1.297 56.182 57.345 0.223 0.000 1.235 248 W CB 2.001 31.564 29.460 0.171 0.000 1.365 248 W HN 0.341 nan 8.180 nan 0.000 0.476 249 P HA 0.130 nan 4.420 nan 0.000 0.278 249 P C 0.646 177.935 177.300 -0.019 0.000 1.238 249 P CA 0.045 63.006 63.100 -0.231 0.000 0.794 249 P CB 1.490 32.856 31.700 -0.557 0.000 0.955 250 I N -1.125 119.488 120.570 0.071 0.000 3.860 250 I HA 0.287 4.458 4.170 0.002 0.000 0.319 250 I C 0.387 176.550 176.117 0.076 0.000 1.279 250 I CA 0.095 61.487 61.300 0.154 0.000 1.220 250 I CB 0.288 38.374 38.000 0.144 0.000 1.027 250 I HN 0.170 nan 8.210 nan 0.000 0.428 251 S N 0.266 115.915 115.700 -0.084 0.000 2.605 251 S HA 0.444 4.916 4.470 0.002 0.000 0.279 251 S C -1.212 173.151 174.600 -0.395 0.000 1.166 251 S CA -0.511 57.599 58.200 -0.151 0.000 0.975 251 S CB 1.555 64.710 63.200 -0.073 0.000 1.111 251 S HN 0.291 nan 8.310 nan 0.000 0.465 252 c N 8.409 126.673 118.600 -0.559 0.000 3.392 252 c HA 0.514 5.085 4.570 0.002 0.000 0.217 252 c C -1.568 172.311 174.090 -0.352 0.000 1.222 252 c CA -1.035 54.900 56.329 -0.657 0.000 1.200 252 c CB 0.469 42.196 42.510 -1.305 0.000 1.818 252 c HN 0.820 nan 8.230 nan 0.000 0.586 253 P HA 0.034 nan 4.420 nan 0.000 0.233 253 P C 0.198 177.452 177.300 -0.076 0.000 1.167 253 P CA 1.146 64.196 63.100 -0.083 0.000 0.770 253 P CB 0.196 31.859 31.700 -0.062 0.000 0.837 254 N N 0.244 118.878 118.700 -0.111 0.000 2.672 254 N HA 0.201 4.943 4.740 0.002 0.000 0.295 254 N C -2.671 172.785 175.510 -0.089 0.000 1.924 254 N CA -1.917 51.082 53.050 -0.085 0.000 0.851 254 N CB 0.367 38.803 38.487 -0.086 0.000 1.281 254 N HN 0.015 nan 8.380 nan 0.000 0.494 255 P HA 0.096 nan 4.420 nan 0.000 0.268 255 P C 0.455 177.741 177.300 -0.024 0.000 1.205 255 P CA -0.102 63.002 63.100 0.005 0.000 0.771 255 P CB 1.734 33.543 31.700 0.182 0.000 0.858 256 R N 1.466 121.928 120.500 -0.063 0.000 2.210 256 R HA 0.050 4.392 4.340 0.002 0.000 0.203 256 R C 0.020 176.059 176.300 -0.435 0.000 1.010 256 R CA 0.764 56.711 56.100 -0.255 0.000 1.008 256 R CB 0.105 30.215 30.300 -0.317 0.000 0.923 256 R HN 0.504 nan 8.270 nan 0.000 0.469 257 Y N -1.028 119.295 120.300 0.038 0.000 2.536 257 Y HA 0.348 4.899 4.550 0.002 0.000 0.347 257 Y C 0.013 175.972 175.900 0.098 0.000 1.000 257 Y CA -1.082 57.043 58.100 0.041 0.000 1.051 257 Y CB 2.051 40.513 38.460 0.003 0.000 1.259 257 Y HN -0.198 nan 8.280 nan 0.000 0.468 258 S N 1.622 117.475 115.700 0.256 0.000 2.564 258 S HA 0.288 4.759 4.470 0.002 0.000 0.278 258 S C -0.589 174.177 174.600 0.277 0.000 1.333 258 S CA -0.527 57.829 58.200 0.259 0.000 1.048 258 S CB 0.063 63.365 63.200 0.169 0.000 0.900 258 S HN 0.306 nan 8.310 nan 0.000 0.505 259 F N 2.702 122.709 119.950 0.095 0.000 2.406 259 F HA 0.322 4.850 4.527 0.002 0.000 0.327 259 F C -1.836 174.004 175.800 0.067 0.000 1.153 259 F CA -1.885 56.167 58.000 0.086 0.000 1.218 259 F CB -0.336 38.752 39.000 0.147 0.000 1.215 259 F HN 0.316 nan 8.300 nan 0.000 0.570 260 P HA 0.001 nan 4.420 nan 0.000 0.266 260 P C 0.465 177.865 177.300 0.168 0.000 1.195 260 P CA 0.331 63.488 63.100 0.096 0.000 0.768 260 P CB 0.571 32.312 31.700 0.068 0.000 0.838 261 S N 1.866 117.634 115.700 0.114 0.000 2.374 261 S HA -0.242 4.229 4.470 0.002 0.000 0.227 261 S C 1.122 175.793 174.600 0.118 0.000 1.037 261 S CA 1.867 60.132 58.200 0.108 0.000 1.024 261 S CB -1.158 62.087 63.200 0.075 0.000 0.861 261 S HN 0.583 nan 8.310 nan 0.000 0.456 262 D N 1.468 121.943 120.400 0.126 0.000 2.323 262 D HA 0.080 4.721 4.640 0.002 0.000 0.239 262 D C 1.175 177.567 176.300 0.154 0.000 1.129 262 D CA 0.492 54.564 54.000 0.120 0.000 0.865 262 D CB -0.010 40.852 40.800 0.102 0.000 0.913 262 D HN 0.619 nan 8.370 nan 0.000 0.517 263 V N -4.808 115.236 119.914 0.217 0.000 3.382 263 V HA 0.277 4.398 4.120 0.002 0.000 0.296 263 V C 1.567 177.835 176.094 0.290 0.000 1.529 263 V CA -0.527 61.934 62.300 0.269 0.000 1.048 263 V CB -0.207 31.896 31.823 0.467 0.000 0.878 263 V HN -0.117 nan 8.190 nan 0.000 0.442 264 K N 2.739 123.266 120.400 0.212 0.000 2.280 264 K HA -0.104 4.217 4.320 0.002 0.000 0.202 264 K C 1.704 178.321 176.600 0.029 0.000 1.047 264 K CA 1.801 58.166 56.287 0.130 0.000 0.942 264 K CB -0.097 32.462 32.500 0.099 0.000 0.739 264 K HN 0.817 nan 8.250 nan 0.000 0.457 265 N N 0.569 119.288 118.700 0.031 0.000 2.412 265 N HA -0.032 4.709 4.740 0.002 0.000 0.184 265 N C 0.330 175.820 175.510 -0.034 0.000 1.101 265 N CA 0.204 53.246 53.050 -0.014 0.000 0.881 265 N CB -0.094 38.389 38.487 -0.006 0.000 0.969 265 N HN 0.058 nan 8.380 nan 0.000 0.459 266 I N 2.731 123.294 120.570 -0.012 0.000 2.416 266 I HA 0.192 4.363 4.170 0.002 0.000 0.288 266 I C -1.876 174.257 176.117 0.026 0.000 1.051 266 I CA -1.888 59.384 61.300 -0.046 0.000 1.375 266 I CB 0.891 38.721 38.000 -0.284 0.000 1.407 266 I HN -0.031 nan 8.210 nan 0.000 0.516 267 P HA 0.130 nan 4.420 nan 0.000 0.276 267 P C -0.934 176.488 177.300 0.204 0.000 1.244 267 P CA -0.296 62.773 63.100 -0.051 0.000 0.801 267 P CB 0.600 32.297 31.700 -0.005 0.000 1.006 268 F N 1.246 121.309 119.950 0.190 0.000 2.462 268 F HA 0.344 4.873 4.527 0.002 0.000 0.354 268 F C 1.181 177.063 175.800 0.138 0.000 1.192 268 F CA 0.170 58.255 58.000 0.142 0.000 1.173 268 F CB -0.647 38.313 39.000 -0.067 0.000 1.402 268 F HN 0.328 nan 8.300 nan 0.000 0.595 269 S N 2.151 118.083 115.700 0.387 0.000 2.636 269 S HA 0.464 4.935 4.470 0.002 0.000 0.266 269 S C -2.738 172.006 174.600 0.239 0.000 1.147 269 S CA -1.244 57.100 58.200 0.239 0.000 0.815 269 S CB 2.017 65.312 63.200 0.158 0.000 1.119 269 S HN 0.014 nan 8.310 nan 0.000 0.470 270 P HA -0.029 nan 4.420 nan 0.000 0.216 270 P C 0.963 178.322 177.300 0.098 0.000 1.150 270 P CA 1.480 64.651 63.100 0.119 0.000 0.837 270 P CB -0.012 31.725 31.700 0.061 0.000 0.786 271 E N -0.654 119.593 120.200 0.079 0.000 2.077 271 E HA -0.114 4.237 4.350 0.002 0.000 0.193 271 E C 2.274 178.900 176.600 0.044 0.000 0.989 271 E CA 1.646 58.072 56.400 0.043 0.000 0.800 271 E CB -1.514 28.205 29.700 0.031 0.000 0.746 271 E HN 0.216 nan 8.360 nan 0.000 0.452 272 G N 0.441 109.305 108.800 0.107 0.000 2.422 272 G HA2 -0.307 3.654 3.960 0.002 0.000 0.218 272 G HA3 -0.307 3.654 3.960 0.002 0.000 0.218 272 G C 1.416 176.288 174.900 -0.047 0.000 1.146 272 G CA 0.622 45.764 45.100 0.071 0.000 0.769 272 G HN 0.220 nan 8.290 nan 0.000 0.547 273 Q N 0.058 119.991 119.800 0.222 0.000 2.084 273 Q HA -0.138 4.204 4.340 0.002 0.000 0.202 273 Q C 2.983 179.044 176.000 0.102 0.000 0.978 273 Q CA 1.925 57.898 55.803 0.284 0.000 0.844 273 Q CB -0.454 28.481 28.738 0.328 0.000 0.898 273 Q HN 0.668 nan 8.270 nan 0.000 0.426 274 T N -1.933 112.632 114.554 0.018 0.000 2.788 274 T HA -0.134 4.217 4.350 0.002 0.000 0.268 274 T C 1.961 176.617 174.700 -0.073 0.000 1.044 274 T CA 1.705 63.772 62.100 -0.055 0.000 1.139 274 T CB -0.553 68.276 68.868 -0.065 0.000 0.867 274 T HN 0.112 nan 8.240 nan 0.000 0.454 275 T N 1.228 115.734 114.554 -0.080 0.000 2.737 275 T HA 0.049 4.400 4.350 0.002 0.000 0.265 275 T C 1.325 175.951 174.700 -0.123 0.000 1.038 275 T CA 1.328 63.364 62.100 -0.108 0.000 1.144 275 T CB -0.624 68.171 68.868 -0.122 0.000 0.866 275 T HN 0.419 nan 8.240 nan 0.000 0.434 276 F N 1.694 121.434 119.950 -0.350 0.000 2.075 276 F HA -0.036 4.492 4.527 0.002 0.000 0.297 276 F C 2.008 177.763 175.800 -0.074 0.000 1.113 276 F CA 1.020 58.824 58.000 -0.328 0.000 1.218 276 F CB -0.498 38.134 39.000 -0.612 0.000 0.984 276 F HN 0.077 nan 8.300 nan 0.000 0.472 277 I N -0.408 120.178 120.570 0.026 0.000 2.163 277 I HA -0.343 3.828 4.170 0.002 0.000 0.243 277 I C 2.222 178.247 176.117 -0.154 0.000 1.085 277 I CA 1.857 63.140 61.300 -0.027 0.000 1.347 277 I CB -0.967 37.040 38.000 0.012 0.000 1.044 277 I HN 0.160 nan 8.210 nan 0.000 0.408 278 T N 0.622 115.084 114.554 -0.153 0.000 2.788 278 T HA -0.127 4.225 4.350 0.002 0.000 0.268 278 T C 1.698 176.307 174.700 -0.152 0.000 1.044 278 T CA 1.382 63.395 62.100 -0.145 0.000 1.139 278 T CB -0.296 68.498 68.868 -0.123 0.000 0.867 278 T HN 0.284 nan 8.240 nan 0.000 0.454 279 N N 0.883 119.469 118.700 -0.189 0.000 2.142 279 N HA -0.038 4.703 4.740 0.002 0.000 0.186 279 N C 1.950 177.321 175.510 -0.231 0.000 1.023 279 N CA 0.671 53.606 53.050 -0.191 0.000 0.852 279 N CB -0.772 37.601 38.487 -0.191 0.000 0.998 279 N HN 0.195 nan 8.380 nan 0.000 0.424 280 V N 1.410 121.116 119.914 -0.345 0.000 2.407 280 V HA -0.164 3.957 4.120 0.002 0.000 0.248 280 V C 2.352 178.342 176.094 -0.175 0.000 1.055 280 V CA 1.688 63.800 62.300 -0.315 0.000 1.049 280 V CB -0.983 30.620 31.823 -0.367 0.000 0.662 280 V HN 0.289 nan 8.190 nan 0.000 0.455 281 A N 0.438 123.179 122.820 -0.131 0.000 1.877 281 A HA -0.229 4.092 4.320 0.002 0.000 0.216 281 A C 2.069 179.611 177.584 -0.071 0.000 1.186 281 A CA 2.032 54.027 52.037 -0.069 0.000 0.620 281 A CB -0.627 18.335 19.000 -0.063 0.000 0.822 281 A HN 0.586 nan 8.150 nan 0.000 0.443 282 N N -0.012 118.634 118.700 -0.090 0.000 2.396 282 N HA -0.052 4.689 4.740 0.002 0.000 0.180 282 N C 1.560 177.023 175.510 -0.078 0.000 1.028 282 N CA 0.921 53.925 53.050 -0.076 0.000 0.893 282 N CB -0.215 38.227 38.487 -0.076 0.000 0.967 282 N HN 0.381 nan 8.380 nan 0.000 0.440 283 I N 0.747 121.255 120.570 -0.103 0.000 2.202 283 I HA -0.167 4.004 4.170 0.002 0.000 0.242 283 I C 2.222 178.289 176.117 -0.084 0.000 1.091 283 I CA 0.773 62.009 61.300 -0.107 0.000 1.368 283 I CB -0.977 36.925 38.000 -0.164 0.000 1.058 283 I HN -0.117 nan 8.210 nan 0.000 0.410 284 V N 0.636 120.503 119.914 -0.077 0.000 2.287 284 V HA -0.260 3.861 4.120 0.002 0.000 0.248 284 V C 2.565 178.647 176.094 -0.021 0.000 1.053 284 V CA 1.996 64.274 62.300 -0.037 0.000 1.027 284 V CB -0.740 31.080 31.823 -0.006 0.000 0.646 284 V HN 0.365 nan 8.190 nan 0.000 0.447 285 S N 0.539 116.222 115.700 -0.027 0.000 2.447 285 S HA -0.140 4.331 4.470 0.002 0.000 0.233 285 S C 2.050 176.633 174.600 -0.028 0.000 1.006 285 S CA 1.428 59.614 58.200 -0.023 0.000 0.957 285 S CB -0.293 62.889 63.200 -0.029 0.000 0.773 285 S HN 0.827 nan 8.310 nan 0.000 0.507 286 S N 0.470 116.148 115.700 -0.036 0.000 2.562 286 S HA 0.129 4.600 4.470 0.002 0.000 0.221 286 S C 0.488 175.067 174.600 -0.035 0.000 0.975 286 S CA -0.284 57.894 58.200 -0.037 0.000 0.918 286 S CB -0.220 62.954 63.200 -0.044 0.000 0.772 286 S HN 0.131 nan 8.310 nan 0.000 0.531 287 V N 2.207 122.103 119.914 -0.029 0.000 2.539 287 V HA 0.422 4.543 4.120 0.002 0.000 0.292 287 V C 0.627 176.712 176.094 -0.014 0.000 1.045 287 V CA -0.773 61.512 62.300 -0.025 0.000 0.945 287 V CB 1.479 33.291 31.823 -0.017 0.000 0.993 287 V HN 0.424 nan 8.190 nan 0.000 0.464 288 S N 4.811 120.500 115.700 -0.018 0.000 2.555 288 S HA 0.125 4.596 4.470 0.002 0.000 0.293 288 S C 1.031 175.634 174.600 0.004 0.000 1.248 288 S CA 0.146 58.338 58.200 -0.012 0.000 1.096 288 S CB -0.679 62.510 63.200 -0.020 0.000 0.881 288 S HN 0.804 nan 8.310 nan 0.000 0.498 289 R N 1.592 122.096 120.500 0.008 0.000 3.878 289 R HA -0.141 4.200 4.340 0.002 0.000 0.330 289 R C 0.569 176.893 176.300 0.041 0.000 1.186 289 R CA 0.661 56.776 56.100 0.023 0.000 0.885 289 R CB -2.438 27.878 30.300 0.026 0.000 1.377 289 R HN 0.709 nan 8.270 nan 0.000 0.523 290 G N 0.702 109.522 108.800 0.032 0.000 2.360 290 G HA2 0.396 4.357 3.960 0.002 0.000 0.279 290 G HA3 0.396 4.357 3.960 0.002 0.000 0.279 290 G C 0.948 175.885 174.900 0.060 0.000 1.189 290 G CA 0.063 45.191 45.100 0.046 0.000 0.941 290 G HN 0.245 nan 8.290 nan 0.000 0.445 291 V N 0.427 120.408 119.914 0.112 0.000 3.502 291 V HA 0.682 4.803 4.120 0.002 0.000 0.288 291 V C 0.755 176.992 176.094 0.238 0.000 1.461 291 V CA 0.472 62.858 62.300 0.143 0.000 1.029 291 V CB 0.144 32.079 31.823 0.187 0.000 0.843 291 V HN 0.889 nan 8.190 nan 0.000 0.438 292 G N 0.025 108.978 108.800 0.255 0.000 2.704 292 G HA2 0.697 4.658 3.960 0.002 0.000 0.293 292 G HA3 0.697 4.658 3.960 0.002 0.000 0.293 292 G C -2.159 172.881 174.900 0.233 0.000 1.421 292 G CA -0.653 44.628 45.100 0.300 0.000 0.870 292 G HN 0.445 nan 8.290 nan 0.000 0.492 293 L N 0.042 121.346 121.223 0.134 0.000 2.493 293 L HA 0.802 5.143 4.340 0.002 0.000 0.265 293 L C -1.877 175.033 176.870 0.066 0.000 0.954 293 L CA -0.866 54.086 54.840 0.188 0.000 0.844 293 L CB 1.745 43.891 42.059 0.146 0.000 1.302 293 L HN 0.441 nan 8.230 nan 0.000 0.405 294 F N 4.032 124.148 119.950 0.278 0.000 2.507 294 F HA 0.359 4.887 4.527 0.002 0.000 0.328 294 F C -0.568 175.456 175.800 0.374 0.000 1.136 294 F CA -0.499 57.684 58.000 0.304 0.000 0.930 294 F CB 1.497 40.641 39.000 0.239 0.000 1.166 294 F HN 0.319 nan 8.300 nan 0.000 0.436 295 Y N 2.561 123.157 120.300 0.494 0.000 2.319 295 Y HA 0.203 4.754 4.550 0.002 0.000 0.328 295 Y C -0.666 175.556 175.900 0.537 0.000 1.133 295 Y CA -0.827 57.589 58.100 0.528 0.000 1.265 295 Y CB 0.684 39.502 38.460 0.598 0.000 1.218 295 Y HN 0.667 nan 8.280 nan 0.000 0.508 296 W N 7.553 128.897 121.300 0.073 0.000 2.332 296 W HA 0.286 4.947 4.660 0.002 0.000 0.306 296 W C -0.324 176.437 176.519 0.403 0.000 1.149 296 W CA -0.693 56.812 57.345 0.268 0.000 1.271 296 W CB 0.204 29.851 29.460 0.310 0.000 1.243 296 W HN 0.661 nan 8.180 nan 0.000 0.459 297 E N 5.275 125.376 120.200 -0.164 0.000 2.210 297 E HA -0.234 4.117 4.350 0.002 0.000 0.201 297 E C -1.603 175.145 176.600 0.247 0.000 1.339 297 E CA 0.803 57.114 56.400 -0.148 0.000 0.699 297 E CB -0.885 28.476 29.700 -0.565 0.000 1.126 297 E HN 0.491 nan 8.360 nan 0.000 0.355 298 P HA -0.104 nan 4.420 nan 0.000 0.223 298 P C 0.788 178.312 177.300 0.374 0.000 1.151 298 P CA 1.538 64.932 63.100 0.491 0.000 0.787 298 P CB 0.320 32.289 31.700 0.447 0.000 0.788 299 A N -2.183 120.690 122.820 0.089 0.000 2.465 299 A HA 0.131 4.452 4.320 0.002 0.000 0.255 299 A C 0.490 178.151 177.584 0.128 0.000 1.274 299 A CA -0.522 51.389 52.037 -0.211 0.000 0.920 299 A CB -0.951 17.483 19.000 -0.943 0.000 1.033 299 A HN 0.111 nan 8.150 nan 0.000 0.516 300 W N 2.579 123.879 121.300 0.000 0.000 1.518 300 W HA 0.253 4.914 4.660 0.002 0.000 0.426 300 W C 1.105 177.647 176.519 0.039 0.000 0.675 300 W CA -1.403 55.955 57.345 0.021 0.000 1.936 300 W CB -0.533 28.902 29.460 -0.041 0.000 1.749 300 W HN 0.522 nan 8.180 nan 0.000 0.247 301 I N -1.037 119.685 120.570 0.254 0.000 2.567 301 I HA -0.205 3.967 4.170 0.002 0.000 0.257 301 I C 1.044 177.113 176.117 -0.079 0.000 1.184 301 I CA 1.451 62.778 61.300 0.045 0.000 1.451 301 I CB -0.487 37.486 38.000 -0.044 0.000 1.089 301 I HN 0.101 nan 8.210 nan 0.000 0.441 302 H N 0.775 119.937 119.070 0.154 0.000 2.539 302 H HA 0.156 4.713 4.556 0.002 0.000 0.267 302 H C 0.277 175.529 175.328 -0.127 0.000 0.982 302 H CA 0.199 56.283 56.048 0.060 0.000 1.146 302 H CB 0.086 29.939 29.762 0.151 0.000 1.382 302 H HN 0.386 nan 8.280 nan 0.000 0.577 303 N N -0.123 118.410 118.700 -0.278 0.000 2.628 303 N HA 0.166 4.907 4.740 0.002 0.000 0.299 303 N C 0.830 176.107 175.510 -0.387 0.000 1.834 303 N CA 0.336 53.036 53.050 -0.582 0.000 0.871 303 N CB -0.019 37.530 38.487 -1.564 0.000 1.377 303 N HN 0.153 nan 8.380 nan 0.000 0.493 304 A N 0.961 123.676 122.820 -0.175 0.000 1.927 304 A HA -0.266 4.055 4.320 0.002 0.000 0.220 304 A C 1.927 179.457 177.584 -0.091 0.000 1.185 304 A CA 1.984 53.973 52.037 -0.079 0.000 0.639 304 A CB -0.623 18.349 19.000 -0.047 0.000 0.820 304 A HN 0.728 nan 8.150 nan 0.000 0.451 305 N N 0.127 118.734 118.700 -0.154 0.000 2.512 305 N HA -0.031 4.710 4.740 0.002 0.000 0.183 305 N C 0.440 175.842 175.510 -0.181 0.000 1.073 305 N CA 0.974 53.908 53.050 -0.193 0.000 0.911 305 N CB -0.628 37.726 38.487 -0.220 0.000 0.964 305 N HN 0.556 nan 8.380 nan 0.000 0.447 306 L N -0.052 121.083 121.223 -0.146 0.000 3.739 306 L HA -0.256 4.085 4.340 0.002 0.000 0.442 306 L C 1.117 178.001 176.870 0.023 0.000 1.241 306 L CA 0.454 55.295 54.840 0.002 0.000 0.819 306 L CB -2.070 40.157 42.059 0.281 0.000 1.679 306 L HN 0.512 nan 8.230 nan 0.000 0.889 307 G N -0.914 107.799 108.800 -0.145 0.000 2.189 307 G HA2 -0.351 3.610 3.960 0.002 0.000 0.267 307 G HA3 -0.351 3.610 3.960 0.002 0.000 0.267 307 G C 0.395 175.218 174.900 -0.128 0.000 0.975 307 G CA 0.842 45.848 45.100 -0.156 0.000 0.644 307 G HN 1.039 nan 8.290 nan 0.000 0.537 308 S N -0.910 114.642 115.700 -0.248 0.000 2.745 308 S HA 0.739 5.211 4.470 0.002 0.000 0.292 308 S C 1.586 175.951 174.600 -0.393 0.000 1.133 308 S CA 0.745 58.685 58.200 -0.433 0.000 0.998 308 S CB 1.686 64.102 63.200 -1.306 0.000 1.087 308 S HN 1.346 nan 8.310 nan 0.000 0.551 309 S N -0.901 114.561 115.700 -0.396 0.000 2.522 309 S HA 0.063 4.534 4.470 0.002 0.000 0.227 309 S C 0.671 175.075 174.600 -0.327 0.000 0.986 309 S CA -0.228 57.812 58.200 -0.266 0.000 0.929 309 S CB -1.043 62.062 63.200 -0.158 0.000 0.769 309 S HN 0.651 nan 8.310 nan 0.000 0.529 310 c N 2.538 120.829 118.600 -0.514 0.000 2.514 310 c HA 0.726 5.298 4.570 0.002 0.000 0.392 310 c C 2.141 176.013 174.090 -0.363 0.000 1.294 310 c CA -0.206 55.842 56.329 -0.468 0.000 1.957 310 c CB 0.031 42.178 42.510 -0.606 0.000 2.541 310 c HN 0.653 nan 8.230 nan 0.000 0.569 311 A N 2.252 124.906 122.820 -0.276 0.000 1.917 311 A HA -0.107 4.214 4.320 0.002 0.000 0.219 311 A C 0.815 178.304 177.584 -0.158 0.000 1.182 311 A CA 1.970 53.891 52.037 -0.193 0.000 0.633 311 A CB -0.105 18.805 19.000 -0.150 0.000 0.819 311 A HN 0.864 nan 8.150 nan 0.000 0.448 312 D N -2.059 118.248 120.400 -0.155 0.000 2.736 312 D HA 0.293 4.934 4.640 0.002 0.000 0.243 312 D C -0.926 175.364 176.300 -0.017 0.000 1.304 312 D CA -0.498 53.462 54.000 -0.066 0.000 0.934 312 D CB 0.716 41.503 40.800 -0.021 0.000 1.382 312 D HN 0.057 nan 8.370 nan 0.000 0.571 313 N N 1.440 120.182 118.700 0.070 0.000 2.177 313 N HA 0.040 4.781 4.740 0.002 0.000 0.218 313 N C 0.375 176.123 175.510 0.397 0.000 1.182 313 N CA 0.028 53.220 53.050 0.237 0.000 0.882 313 N CB 1.073 39.724 38.487 0.275 0.000 1.052 313 N HN 0.539 nan 8.380 nan 0.000 0.519 314 T N -1.622 113.108 114.554 0.293 0.000 2.788 314 T HA 0.338 4.689 4.350 0.002 0.000 0.287 314 T C 1.034 175.921 174.700 0.311 0.000 1.007 314 T CA -0.235 62.075 62.100 0.349 0.000 1.005 314 T CB 1.085 70.126 68.868 0.289 0.000 1.012 314 T HN -0.067 nan 8.240 nan 0.000 0.530 315 M N 0.443 120.252 119.600 0.349 0.000 2.596 315 M HA 0.391 4.872 4.480 0.002 0.000 0.364 315 M C -1.291 175.068 176.300 0.099 0.000 1.158 315 M CA -0.172 55.235 55.300 0.180 0.000 0.940 315 M CB 0.201 32.835 32.600 0.057 0.000 1.388 315 M HN 0.448 nan 8.290 nan 0.000 0.522 316 F N -0.343 119.679 119.950 0.120 0.000 2.599 316 F HA 0.453 4.982 4.527 0.002 0.000 0.311 316 F C 0.742 176.603 175.800 0.102 0.000 1.076 316 F CA -1.264 56.813 58.000 0.129 0.000 0.937 316 F CB 1.549 40.668 39.000 0.198 0.000 1.282 316 F HN -0.034 nan 8.300 nan 0.000 0.460 317 S N 1.022 116.862 115.700 0.233 0.000 2.608 317 S HA 0.103 4.575 4.470 0.002 0.000 0.261 317 S C 0.667 175.347 174.600 0.132 0.000 1.314 317 S CA -0.566 57.718 58.200 0.141 0.000 0.992 317 S CB 0.805 64.062 63.200 0.094 0.000 0.935 317 S HN 0.638 nan 8.310 nan 0.000 0.564 318 Q N 0.571 120.411 119.800 0.066 0.000 2.500 318 Q HA -0.025 4.317 4.340 0.002 0.000 0.213 318 Q C 1.944 177.938 176.000 -0.009 0.000 0.974 318 Q CA 1.217 57.027 55.803 0.012 0.000 0.918 318 Q CB -0.375 28.362 28.738 -0.002 0.000 0.980 318 Q HN 0.923 nan 8.270 nan 0.000 0.505 319 S N -2.143 113.574 115.700 0.029 0.000 2.556 319 S HA 0.301 4.772 4.470 0.002 0.000 0.216 319 S C 1.267 175.880 174.600 0.021 0.000 0.970 319 S CA 0.406 58.615 58.200 0.015 0.000 0.912 319 S CB 0.649 63.866 63.200 0.029 0.000 0.790 319 S HN 0.362 nan 8.310 nan 0.000 0.504 320 G N 0.816 109.667 108.800 0.086 0.000 2.141 320 G HA2 -0.250 3.711 3.960 0.002 0.000 0.231 320 G HA3 -0.250 3.711 3.960 0.002 0.000 0.231 320 G C -0.253 174.908 174.900 0.436 0.000 0.984 320 G CA 0.073 45.272 45.100 0.166 0.000 0.660 320 G HN 0.719 nan 8.290 nan 0.000 0.525 321 Q N 0.503 120.497 119.800 0.324 0.000 2.256 321 Q HA 0.701 5.043 4.340 0.002 0.000 0.254 321 Q C 0.676 176.735 176.000 0.098 0.000 0.916 321 Q CA -0.040 55.910 55.803 0.245 0.000 0.932 321 Q CB 1.024 29.828 28.738 0.111 0.000 1.207 321 Q HN 0.977 nan 8.270 nan 0.000 0.426 322 A N 4.814 127.532 122.820 -0.171 0.000 2.540 322 A HA 0.187 4.509 4.320 0.002 0.000 0.239 322 A C -0.199 177.147 177.584 -0.398 0.000 1.061 322 A CA -0.063 51.457 52.037 -0.862 0.000 0.758 322 A CB 0.056 18.644 19.000 -0.686 0.000 0.991 322 A HN 0.835 nan 8.150 nan 0.000 0.502 323 L N 2.280 123.271 121.223 -0.387 0.000 2.468 323 L HA 0.188 4.529 4.340 0.002 0.000 0.254 323 L C 1.955 178.742 176.870 -0.137 0.000 1.171 323 L CA 0.169 54.911 54.840 -0.163 0.000 0.809 323 L CB 0.995 43.004 42.059 -0.084 0.000 1.155 323 L HN 1.001 nan 8.230 nan 0.000 0.473 324 S N -1.279 114.378 115.700 -0.072 0.000 2.442 324 S HA -0.174 4.297 4.470 0.002 0.000 0.236 324 S C 1.760 176.325 174.600 -0.058 0.000 1.007 324 S CA 1.068 59.235 58.200 -0.055 0.000 0.965 324 S CB -0.531 62.651 63.200 -0.029 0.000 0.773 324 S HN 0.796 nan 8.310 nan 0.000 0.504 325 S N 1.792 117.457 115.700 -0.057 0.000 2.447 325 S HA 0.053 4.524 4.470 0.002 0.000 0.233 325 S C 1.660 176.205 174.600 -0.092 0.000 1.006 325 S CA 0.703 58.865 58.200 -0.063 0.000 0.957 325 S CB -0.726 62.457 63.200 -0.028 0.000 0.773 325 S HN 0.391 nan 8.310 nan 0.000 0.507 326 L N 3.233 124.409 121.223 -0.079 0.000 2.187 326 L HA -0.047 4.295 4.340 0.002 0.000 0.213 326 L C 2.431 179.347 176.870 0.078 0.000 1.100 326 L CA 1.862 56.711 54.840 0.015 0.000 0.765 326 L CB -1.043 40.970 42.059 -0.078 0.000 0.904 326 L HN 0.571 nan 8.230 nan 0.000 0.437 327 S N -2.351 113.345 115.700 -0.007 0.000 2.547 327 S HA -0.110 4.361 4.470 0.002 0.000 0.235 327 S C 1.995 176.569 174.600 -0.043 0.000 0.980 327 S CA 0.795 58.996 58.200 0.003 0.000 0.941 327 S CB -1.060 62.129 63.200 -0.019 0.000 0.763 327 S HN 0.291 nan 8.310 nan 0.000 0.532 328 V N 0.885 120.705 119.914 -0.157 0.000 2.568 328 V HA -0.101 4.021 4.120 0.002 0.000 0.253 328 V C 1.624 177.532 176.094 -0.309 0.000 1.072 328 V CA 1.621 63.755 62.300 -0.276 0.000 1.084 328 V CB -0.957 30.616 31.823 -0.417 0.000 0.676 328 V HN 0.585 nan 8.190 nan 0.000 0.469 329 F N 0.090 120.021 119.950 -0.032 0.000 2.641 329 F HA -0.036 4.492 4.527 0.002 0.000 0.298 329 F C 2.343 178.118 175.800 -0.043 0.000 1.146 329 F CA 1.119 59.097 58.000 -0.037 0.000 1.464 329 F CB -0.399 38.577 39.000 -0.040 0.000 1.101 329 F HN 0.277 nan 8.300 nan 0.000 0.585 330 Q N -0.443 119.399 119.800 0.070 0.000 2.392 330 Q HA 0.091 4.432 4.340 0.002 0.000 0.203 330 Q C 1.244 177.241 176.000 -0.005 0.000 0.917 330 Q CA 0.348 56.170 55.803 0.032 0.000 0.939 330 Q CB 0.202 28.950 28.738 0.016 0.000 1.063 330 Q HN 0.400 nan 8.270 nan 0.000 0.516 331 R N 0.275 120.756 120.500 -0.030 0.000 2.565 331 R HA 0.287 4.628 4.340 0.002 0.000 0.347 331 R C 0.422 176.691 176.300 -0.052 0.000 1.010 331 R CA -0.018 56.055 56.100 -0.045 0.000 1.126 331 R CB 0.624 30.889 30.300 -0.059 0.000 1.331 331 R HN 0.173 nan 8.270 nan 0.000 0.552 332 I N 0.000 120.545 120.570 -0.042 0.000 2.984 332 I HA 0.000 4.171 4.170 0.002 0.000 0.288 332 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 332 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494