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 1jlg_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLCVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKEP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.624 176.600 0.041 0.000 1.382 6 E CA 0.000 56.419 56.400 0.032 0.000 0.976 6 E CB 0.000 29.714 29.700 0.024 0.000 0.812 7 T N -1.917 112.662 114.554 0.042 0.000 2.893 7 T HA 0.652 5.004 4.350 0.003 0.000 0.291 7 T C -0.838 173.887 174.700 0.042 0.000 1.028 7 T CA -0.766 61.365 62.100 0.052 0.000 0.995 7 T CB 1.580 70.487 68.868 0.066 0.000 1.051 7 T HN 0.274 nan 8.240 nan 0.000 0.470 8 V N 3.270 123.207 119.914 0.038 0.000 2.532 8 V HA 0.656 4.778 4.120 0.003 0.000 0.295 8 V C -2.347 173.769 176.094 0.036 0.000 1.041 8 V CA -2.573 59.740 62.300 0.023 0.000 0.926 8 V CB 1.343 33.160 31.823 -0.011 0.000 0.992 8 V HN 0.920 nan 8.190 nan 0.000 0.457 9 P HA 0.182 nan 4.420 nan 0.000 0.273 9 P C -0.475 176.845 177.300 0.034 0.000 1.319 9 P CA 0.181 63.309 63.100 0.046 0.000 0.885 9 P CB 0.711 32.440 31.700 0.048 0.000 1.015 10 V N 4.709 124.624 119.914 0.002 0.000 2.863 10 V HA 0.415 4.537 4.120 0.003 0.000 0.307 10 V C 0.783 176.794 176.094 -0.139 0.000 1.061 10 V CA -0.168 62.076 62.300 -0.094 0.000 1.024 10 V CB 1.391 33.038 31.823 -0.293 0.000 1.049 10 V HN 0.496 nan 8.190 nan 0.000 0.471 11 K N 1.594 121.897 120.400 -0.160 0.000 2.466 11 K HA 0.624 4.946 4.320 0.003 0.000 0.277 11 K C -1.620 174.958 176.600 -0.037 0.000 1.039 11 K CA -0.933 55.336 56.287 -0.030 0.000 0.904 11 K CB 2.279 34.791 32.500 0.020 0.000 1.506 11 K HN 0.343 nan 8.250 nan 0.000 0.441 12 L N 1.704 122.940 121.223 0.022 0.000 2.360 12 L HA 0.407 4.749 4.340 0.003 0.000 0.271 12 L C 0.069 176.901 176.870 -0.063 0.000 1.057 12 L CA -0.828 53.994 54.840 -0.031 0.000 0.803 12 L CB 1.122 43.101 42.059 -0.133 0.000 1.207 12 L HN 0.388 nan 8.230 nan 0.000 0.445 13 K N 2.221 122.569 120.400 -0.086 0.000 2.489 13 K HA 0.083 4.405 4.320 0.003 0.000 0.278 13 K C -2.276 174.281 176.600 -0.071 0.000 1.000 13 K CA -1.363 54.864 56.287 -0.098 0.000 1.012 13 K CB -0.100 32.332 32.500 -0.113 0.000 0.903 13 K HN 0.255 nan 8.250 nan 0.000 0.485 14 P HA -0.184 nan 4.420 nan 0.000 0.260 14 P C 0.465 177.745 177.300 -0.034 0.000 1.147 14 P CA 1.349 64.425 63.100 -0.040 0.000 0.758 14 P CB 0.207 31.882 31.700 -0.042 0.000 0.744 15 G N 2.207 110.996 108.800 -0.019 0.000 2.168 15 G HA2 -0.255 3.707 3.960 0.003 0.000 0.257 15 G HA3 -0.255 3.707 3.960 0.003 0.000 0.257 15 G C 0.088 174.977 174.900 -0.017 0.000 0.997 15 G CA -0.243 44.850 45.100 -0.011 0.000 0.708 15 G HN 0.401 nan 8.290 nan 0.000 0.520 16 M N 0.137 119.716 119.600 -0.036 0.000 2.363 16 M HA 0.532 5.014 4.480 0.003 0.000 0.343 16 M C -0.119 176.138 176.300 -0.071 0.000 1.165 16 M CA -0.948 54.321 55.300 -0.051 0.000 1.046 16 M CB 1.476 34.032 32.600 -0.073 0.000 1.648 16 M HN 0.179 nan 8.290 nan 0.000 0.452 17 D N 0.600 120.972 120.400 -0.046 0.000 2.326 17 D HA 0.622 5.264 4.640 0.003 0.000 0.248 17 D C 0.051 176.276 176.300 -0.126 0.000 1.001 17 D CA -0.059 53.926 54.000 -0.024 0.000 0.961 17 D CB 1.525 42.392 40.800 0.112 0.000 1.183 17 D HN 0.708 nan 8.370 nan 0.000 0.502 18 G N 0.862 109.534 108.800 -0.213 0.000 2.594 18 G HA2 0.315 4.277 3.960 0.003 0.000 0.243 18 G HA3 0.315 4.277 3.960 0.003 0.000 0.243 18 G C -2.166 172.778 174.900 0.072 0.000 1.229 18 G CA -0.837 44.061 45.100 -0.336 0.000 0.843 18 G HN 0.444 nan 8.290 nan 0.000 0.578 19 P HA 0.165 nan 4.420 nan 0.000 0.269 19 P C -0.653 176.779 177.300 0.221 0.000 1.209 19 P CA 0.102 63.283 63.100 0.135 0.000 0.776 19 P CB 0.990 32.764 31.700 0.123 0.000 0.876 20 K N 1.241 121.738 120.400 0.163 0.000 3.165 20 K HA 0.236 4.558 4.320 0.003 0.000 0.206 20 K C -0.446 176.207 176.600 0.090 0.000 1.123 20 K CA -0.409 55.958 56.287 0.134 0.000 0.978 20 K CB 0.879 33.448 32.500 0.115 0.000 0.749 20 K HN 0.208 nan 8.250 nan 0.000 0.454 21 V N 2.382 122.351 119.914 0.091 0.000 2.614 21 V HA 0.044 4.166 4.120 0.003 0.000 0.291 21 V C 0.508 176.632 176.094 0.051 0.000 1.049 21 V CA -0.553 61.796 62.300 0.081 0.000 1.038 21 V CB 0.319 32.197 31.823 0.093 0.000 0.980 21 V HN 0.390 nan 8.190 nan 0.000 0.481 22 K N 3.219 123.659 120.400 0.066 0.000 2.298 22 K HA 0.359 4.682 4.320 0.003 0.000 0.280 22 K C -0.139 176.456 176.600 -0.008 0.000 1.032 22 K CA -0.552 55.759 56.287 0.040 0.000 0.958 22 K CB 0.789 33.331 32.500 0.069 0.000 0.978 22 K HN 0.555 nan 8.250 nan 0.000 0.472 23 Q N 4.321 124.068 119.800 -0.087 0.000 2.307 23 Q HA 0.112 4.454 4.340 0.003 0.000 0.261 23 Q C -1.361 174.552 176.000 -0.146 0.000 1.051 23 Q CA -0.244 55.409 55.803 -0.250 0.000 0.911 23 Q CB 0.135 28.760 28.738 -0.189 0.000 1.227 23 Q HN 0.612 nan 8.270 nan 0.000 0.418 24 W N 4.629 125.934 121.300 0.007 0.000 2.126 24 W HA 0.533 5.195 4.660 0.004 0.000 0.346 24 W C -2.210 174.282 176.519 -0.046 0.000 1.279 24 W CA -2.414 54.915 57.345 -0.027 0.000 1.259 24 W CB -0.720 28.712 29.460 -0.047 0.000 1.133 24 W HN 0.508 nan 8.180 nan 0.000 0.592 25 P HA 0.107 nan 4.420 nan 0.000 0.267 25 P C -0.725 176.650 177.300 0.124 0.000 1.200 25 P CA 0.260 63.417 63.100 0.096 0.000 0.772 25 P CB 1.040 32.769 31.700 0.048 0.000 0.855 26 L N 1.123 122.371 121.223 0.042 0.000 2.333 26 L HA 0.432 4.774 4.340 0.003 0.000 0.263 26 L C 0.912 177.767 176.870 -0.025 0.000 1.014 26 L CA -0.906 53.947 54.840 0.022 0.000 0.820 26 L CB 1.837 43.890 42.059 -0.011 0.000 1.352 26 L HN 0.248 nan 8.230 nan 0.000 0.421 27 T N -0.545 113.982 114.554 -0.045 0.000 2.802 27 T HA -0.019 4.333 4.350 0.003 0.000 0.305 27 T C 1.028 175.673 174.700 -0.092 0.000 1.053 27 T CA -0.172 61.895 62.100 -0.054 0.000 1.058 27 T CB 1.244 70.084 68.868 -0.048 0.000 0.988 27 T HN 0.686 nan 8.240 nan 0.000 0.539 28 E N 0.768 120.926 120.200 -0.070 0.000 2.017 28 E HA -0.192 4.160 4.350 0.003 0.000 0.193 28 E C 2.240 178.758 176.600 -0.137 0.000 0.997 28 E CA 1.510 57.862 56.400 -0.080 0.000 0.804 28 E CB -0.044 29.630 29.700 -0.044 0.000 0.757 28 E HN 0.847 nan 8.360 nan 0.000 0.448 29 E N 0.884 121.007 120.200 -0.128 0.000 2.108 29 E HA -0.321 4.031 4.350 0.003 0.000 0.203 29 E C 2.005 178.293 176.600 -0.520 0.000 1.022 29 E CA 1.675 57.960 56.400 -0.192 0.000 0.823 29 E CB -0.334 29.345 29.700 -0.035 0.000 0.744 29 E HN 0.134 nan 8.360 nan 0.000 0.456 30 K N 0.349 120.409 120.400 -0.567 0.000 2.057 30 K HA -0.067 4.255 4.320 0.003 0.000 0.207 30 K C 2.325 178.663 176.600 -0.437 0.000 1.049 30 K CA 1.716 57.582 56.287 -0.702 0.000 0.931 30 K CB -0.149 32.111 32.500 -0.399 0.000 0.714 30 K HN 0.249 nan 8.250 nan 0.000 0.440 31 I N 1.044 121.458 120.570 -0.261 0.000 2.252 31 I HA -0.273 3.900 4.170 0.003 0.000 0.245 31 I C 2.145 178.167 176.117 -0.158 0.000 1.102 31 I CA 1.211 62.411 61.300 -0.165 0.000 1.385 31 I CB -0.231 37.707 38.000 -0.103 0.000 1.064 31 I HN 0.134 nan 8.210 nan 0.000 0.414 32 K N 1.089 121.384 120.400 -0.174 0.000 2.044 32 K HA -0.209 4.113 4.320 0.003 0.000 0.210 32 K C 2.295 178.808 176.600 -0.146 0.000 1.049 32 K CA 1.772 57.981 56.287 -0.130 0.000 0.927 32 K CB -0.308 32.126 32.500 -0.111 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.443 33 A N 1.424 124.087 122.820 -0.262 0.000 1.858 33 A HA -0.161 4.161 4.320 0.003 0.000 0.216 33 A C 2.156 179.649 177.584 -0.151 0.000 1.190 33 A CA 1.348 53.242 52.037 -0.238 0.000 0.617 33 A CB -0.740 17.942 19.000 -0.531 0.000 0.827 33 A HN 0.185 nan 8.150 nan 0.000 0.443 34 L N -0.518 120.600 121.223 -0.175 0.000 2.042 34 L HA -0.187 4.155 4.340 0.003 0.000 0.210 34 L C 2.568 179.417 176.870 -0.035 0.000 1.076 34 L CA 1.186 55.966 54.840 -0.100 0.000 0.749 34 L CB -0.550 41.455 42.059 -0.090 0.000 0.893 34 L HN 0.272 nan 8.230 nan 0.000 0.432 35 V N -0.379 119.520 119.914 -0.026 0.000 2.295 35 V HA -0.297 3.825 4.120 0.003 0.000 0.246 35 V C 2.450 178.546 176.094 0.002 0.000 1.049 35 V CA 1.839 64.153 62.300 0.022 0.000 1.024 35 V CB -0.433 31.393 31.823 0.006 0.000 0.648 35 V HN 0.460 nan 8.190 nan 0.000 0.447 36 E N -0.128 120.058 120.200 -0.025 0.000 2.049 36 E HA -0.255 4.097 4.350 0.003 0.000 0.198 36 E C 2.218 178.799 176.600 -0.032 0.000 1.007 36 E CA 1.967 58.354 56.400 -0.022 0.000 0.809 36 E CB -0.191 29.496 29.700 -0.022 0.000 0.749 36 E HN 0.569 nan 8.360 nan 0.000 0.450 37 I N 0.302 120.844 120.570 -0.046 0.000 2.286 37 I HA -0.332 3.840 4.170 0.003 0.000 0.248 37 I C 2.515 178.570 176.117 -0.105 0.000 1.115 37 I CA 0.724 61.985 61.300 -0.066 0.000 1.392 37 I CB -0.163 37.794 38.000 -0.071 0.000 1.065 37 I HN 0.328 nan 8.210 nan 0.000 0.418 38 C N 0.310 119.540 119.300 -0.116 0.000 2.457 38 C HA -0.109 4.354 4.460 0.003 0.000 0.278 38 C C 3.100 177.955 174.990 -0.225 0.000 1.309 38 C CA 1.443 60.310 59.018 -0.250 0.000 1.735 38 C CB -1.166 26.399 27.740 -0.292 0.000 1.992 38 C HN 0.614 nan 8.230 nan 0.000 0.493 39 T N -0.867 113.647 114.554 -0.067 0.000 2.833 39 T HA -0.189 4.163 4.350 0.003 0.000 0.269 39 T C 1.631 176.304 174.700 -0.045 0.000 1.054 39 T CA 1.522 63.613 62.100 -0.015 0.000 1.135 39 T CB -0.272 68.606 68.868 0.017 0.000 0.869 39 T HN 0.479 nan 8.240 nan 0.000 0.466 40 E N 1.453 121.616 120.200 -0.061 0.000 2.006 40 E HA -0.027 4.325 4.350 0.003 0.000 0.192 40 E C 2.286 178.844 176.600 -0.069 0.000 0.993 40 E CA 1.316 57.683 56.400 -0.055 0.000 0.808 40 E CB -0.453 29.214 29.700 -0.056 0.000 0.764 40 E HN 0.601 nan 8.360 nan 0.000 0.449 41 M N 0.569 120.104 119.600 -0.109 0.000 2.195 41 M HA -0.200 4.282 4.480 0.003 0.000 0.260 41 M C 2.252 178.490 176.300 -0.105 0.000 1.066 41 M CA 1.423 56.657 55.300 -0.110 0.000 1.089 41 M CB -0.309 32.189 32.600 -0.169 0.000 1.377 41 M HN 0.134 nan 8.290 nan 0.000 0.411 42 E N 0.744 120.860 120.200 -0.140 0.000 2.028 42 E HA -0.196 4.156 4.350 0.003 0.000 0.191 42 E C 1.954 178.541 176.600 -0.023 0.000 0.988 42 E CA 1.025 57.372 56.400 -0.088 0.000 0.799 42 E CB 0.202 29.872 29.700 -0.050 0.000 0.755 42 E HN 0.287 nan 8.360 nan 0.000 0.447 43 K N 0.872 121.262 120.400 -0.017 0.000 1.987 43 K HA -0.202 4.120 4.320 0.003 0.000 0.216 43 K C 1.875 178.483 176.600 0.014 0.000 1.051 43 K CA 1.794 58.083 56.287 0.003 0.000 0.942 43 K CB -0.544 31.956 32.500 -0.000 0.000 0.722 43 K HN 0.316 nan 8.250 nan 0.000 0.444 44 E N -0.231 119.978 120.200 0.015 0.000 2.501 44 E HA -0.082 4.270 4.350 0.003 0.000 0.203 44 E C 0.941 177.581 176.600 0.067 0.000 1.072 44 E CA 0.428 56.858 56.400 0.050 0.000 0.885 44 E CB -0.285 29.451 29.700 0.059 0.000 0.813 44 E HN 0.569 nan 8.360 nan 0.000 0.556 45 G N 1.482 110.305 108.800 0.039 0.000 2.189 45 G HA2 -0.401 3.561 3.960 0.003 0.000 0.267 45 G HA3 -0.401 3.561 3.960 0.003 0.000 0.267 45 G C 0.887 175.818 174.900 0.052 0.000 0.975 45 G CA 0.900 46.026 45.100 0.043 0.000 0.644 45 G HN 0.333 nan 8.290 nan 0.000 0.537 46 K N -0.207 120.225 120.400 0.054 0.000 2.057 46 K HA 0.136 4.458 4.320 0.003 0.000 0.207 46 K C 1.626 178.213 176.600 -0.021 0.000 1.049 46 K CA 1.530 57.860 56.287 0.073 0.000 0.931 46 K CB -0.038 32.515 32.500 0.088 0.000 0.714 46 K HN 0.819 nan 8.250 nan 0.000 0.440 47 I N -3.382 117.121 120.570 -0.112 0.000 3.108 47 I HA 0.435 4.607 4.170 0.003 0.000 0.312 47 I C -0.971 175.122 176.117 -0.040 0.000 1.095 47 I CA -1.006 60.201 61.300 -0.155 0.000 1.000 47 I CB 2.512 40.305 38.000 -0.345 0.000 1.229 47 I HN -0.315 nan 8.210 nan 0.000 0.454 48 S N 1.547 117.265 115.700 0.030 0.000 2.575 48 S HA 0.395 4.867 4.470 0.003 0.000 0.278 48 S C -0.785 173.881 174.600 0.111 0.000 1.139 48 S CA -0.856 57.390 58.200 0.077 0.000 0.954 48 S CB 1.851 65.069 63.200 0.030 0.000 1.054 48 S HN 0.533 nan 8.310 nan 0.000 0.483 49 K N 2.286 122.747 120.400 0.101 0.000 2.440 49 K HA 0.260 4.582 4.320 0.003 0.000 0.270 49 K C 0.272 176.801 176.600 -0.120 0.000 0.980 49 K CA 0.266 56.487 56.287 -0.111 0.000 0.953 49 K CB 0.164 32.558 32.500 -0.177 0.000 0.925 49 K HN 0.630 nan 8.250 nan 0.000 0.497 50 I N -2.613 117.844 120.570 -0.187 0.000 3.264 50 I HA 0.658 4.830 4.170 0.003 0.000 0.309 50 I C 0.161 176.193 176.117 -0.141 0.000 1.099 50 I CA -1.152 60.064 61.300 -0.141 0.000 0.989 50 I CB 1.897 39.815 38.000 -0.137 0.000 1.250 50 I HN 0.536 nan 8.210 nan 0.000 0.478 51 G N 0.417 109.150 108.800 -0.113 0.000 2.521 51 G HA2 0.569 4.531 3.960 0.003 0.000 0.323 51 G HA3 0.569 4.531 3.960 0.003 0.000 0.323 51 G C -1.910 172.924 174.900 -0.109 0.000 1.211 51 G CA -1.399 43.639 45.100 -0.104 0.000 0.979 51 G HN 0.594 nan 8.290 nan 0.000 0.490 52 P HA -0.085 nan 4.420 nan 0.000 0.226 52 P C 1.191 178.427 177.300 -0.107 0.000 1.153 52 P CA 0.863 63.902 63.100 -0.101 0.000 0.777 52 P CB 0.267 31.916 31.700 -0.085 0.000 0.794 53 E N -0.254 119.887 120.200 -0.099 0.000 2.516 53 E HA -0.089 4.263 4.350 0.003 0.000 0.199 53 E C 0.239 176.757 176.600 -0.137 0.000 1.069 53 E CA 0.258 56.597 56.400 -0.102 0.000 0.876 53 E CB -0.661 28.994 29.700 -0.076 0.000 0.843 53 E HN 0.176 nan 8.360 nan 0.000 0.530 54 N N 1.568 120.176 118.700 -0.153 0.000 2.424 54 N HA 0.144 4.886 4.740 0.003 0.000 0.271 54 N C -2.061 173.292 175.510 -0.262 0.000 0.985 54 N CA -1.764 51.166 53.050 -0.201 0.000 0.921 54 N CB 2.071 40.487 38.487 -0.117 0.000 1.149 54 N HN -0.112 nan 8.380 nan 0.000 0.492 55 P HA 0.164 nan 4.420 nan 0.000 0.291 55 P C -0.537 176.573 177.300 -0.316 0.000 1.341 55 P CA 0.033 62.907 63.100 -0.376 0.000 0.999 55 P CB 0.445 31.916 31.700 -0.382 0.000 1.501 56 Y N 1.156 121.451 120.300 -0.008 0.000 2.314 56 Y HA 0.476 5.028 4.550 0.003 0.000 0.334 56 Y C 1.219 177.125 175.900 0.011 0.000 1.266 56 Y CA -0.083 58.032 58.100 0.025 0.000 1.391 56 Y CB 0.300 38.799 38.460 0.065 0.000 1.306 56 Y HN -0.069 nan 8.280 nan 0.000 0.558 57 N N -0.537 118.284 118.700 0.202 0.000 2.647 57 N HA 0.204 4.946 4.740 0.003 0.000 0.259 57 N C -1.978 173.596 175.510 0.107 0.000 1.098 57 N CA -0.292 52.829 53.050 0.118 0.000 0.984 57 N CB 1.856 40.370 38.487 0.046 0.000 1.683 57 N HN 0.659 nan 8.380 nan 0.000 0.501 58 T N 2.749 117.360 114.554 0.095 0.000 2.863 58 T HA 0.562 4.914 4.350 0.003 0.000 0.285 58 T C -2.657 171.997 174.700 -0.076 0.000 1.009 58 T CA -1.012 61.099 62.100 0.019 0.000 0.989 58 T CB 2.073 70.930 68.868 -0.019 0.000 1.004 58 T HN 0.337 nan 8.240 nan 0.000 0.455 59 P HA 0.400 nan 4.420 nan 0.000 0.274 59 P C -0.973 176.124 177.300 -0.338 0.000 1.237 59 P CA -0.492 62.349 63.100 -0.432 0.000 0.793 59 P CB 0.580 31.764 31.700 -0.859 0.000 0.977 60 V N -1.123 118.580 119.914 -0.352 0.000 3.159 60 V HA 0.908 5.030 4.120 0.003 0.000 0.308 60 V C -0.988 175.122 176.094 0.027 0.000 1.190 60 V CA -0.951 61.244 62.300 -0.175 0.000 1.037 60 V CB 1.692 33.378 31.823 -0.228 0.000 1.060 60 V HN 0.664 nan 8.190 nan 0.000 0.437 61 F N -0.381 119.466 119.950 -0.171 0.000 3.052 61 F HA 1.020 5.549 4.527 0.004 0.000 0.323 61 F C -0.563 175.205 175.800 -0.054 0.000 1.178 61 F CA -0.741 57.205 58.000 -0.089 0.000 0.892 61 F CB 0.867 39.890 39.000 0.037 0.000 1.416 61 F HN 0.996 nan 8.300 nan 0.000 0.488 62 A N 1.170 124.032 122.820 0.069 0.000 2.374 62 A HA 0.925 5.247 4.320 0.003 0.000 0.317 62 A C -1.009 176.781 177.584 0.344 0.000 1.094 62 A CA -0.736 51.340 52.037 0.066 0.000 0.765 62 A CB 1.438 20.406 19.000 -0.054 0.000 1.268 62 A HN 1.283 nan 8.150 nan 0.000 0.438 63 I N -1.805 118.963 120.570 0.330 0.000 2.994 63 I HA 0.611 4.783 4.170 0.003 0.000 0.306 63 I C -1.112 175.064 176.117 0.098 0.000 1.195 63 I CA -1.104 60.356 61.300 0.267 0.000 1.001 63 I CB 2.474 40.582 38.000 0.179 0.000 1.244 63 I HN 0.306 nan 8.210 nan 0.000 0.437 64 K N 3.423 123.761 120.400 -0.103 0.000 2.357 64 K HA 0.279 4.601 4.320 0.003 0.000 0.251 64 K C -0.689 175.831 176.600 -0.133 0.000 1.069 64 K CA -0.455 55.684 56.287 -0.246 0.000 0.994 64 K CB 1.334 33.576 32.500 -0.430 0.000 1.411 64 K HN 0.555 nan 8.250 nan 0.000 0.450 65 K N 3.698 124.041 120.400 -0.096 0.000 1.985 65 K HA -0.054 4.268 4.320 0.003 0.000 0.234 65 K C -0.182 176.365 176.600 -0.087 0.000 1.140 65 K CA 0.222 56.457 56.287 -0.087 0.000 1.141 65 K CB -0.250 32.205 32.500 -0.074 0.000 1.165 65 K HN 0.411 nan 8.250 nan 0.000 0.301 66 K N 2.289 122.638 120.400 -0.085 0.000 4.923 66 K HA -0.274 4.048 4.320 0.003 0.000 0.290 66 K C -0.795 175.767 176.600 -0.062 0.000 0.699 66 K CA 0.978 57.224 56.287 -0.068 0.000 0.799 66 K CB -0.879 31.589 32.500 -0.054 0.000 2.041 66 K HN 0.711 nan 8.250 nan 0.000 0.378 67 D N -0.102 120.253 120.400 -0.075 0.000 3.292 67 D HA -0.026 4.616 4.640 0.003 0.000 0.130 67 D C -1.328 174.919 176.300 -0.090 0.000 0.858 67 D CA 0.700 54.659 54.000 -0.068 0.000 1.785 67 D CB -0.604 40.166 40.800 -0.049 0.000 0.577 67 D HN 0.456 nan 8.370 nan 0.000 0.794 68 S N 0.499 116.130 115.700 -0.115 0.000 2.815 68 S HA 0.882 5.355 4.470 0.003 0.000 0.296 68 S C 0.387 174.892 174.600 -0.160 0.000 1.224 68 S CA 0.042 58.154 58.200 -0.147 0.000 0.938 68 S CB 1.563 64.633 63.200 -0.216 0.000 1.285 68 S HN 0.970 nan 8.310 nan 0.000 0.549 69 T N -2.377 112.052 114.554 -0.208 0.000 3.997 69 T HA 0.035 4.387 4.350 0.003 0.000 0.278 69 T C -0.907 173.699 174.700 -0.157 0.000 0.984 69 T CA -0.411 61.579 62.100 -0.183 0.000 0.790 69 T CB -0.584 68.235 68.868 -0.081 0.000 1.089 69 T HN 0.366 nan 8.240 nan 0.000 0.851 70 K N 1.480 121.811 120.400 -0.116 0.000 2.227 70 K HA 0.475 4.797 4.320 0.003 0.000 0.280 70 K C -0.975 175.607 176.600 -0.030 0.000 1.041 70 K CA -0.288 55.993 56.287 -0.011 0.000 0.905 70 K CB 0.957 33.451 32.500 -0.011 0.000 1.068 70 K HN 0.317 nan 8.250 nan 0.000 0.470 71 W N 2.056 123.333 121.300 -0.039 0.000 2.313 71 W HA 0.326 4.988 4.660 0.003 0.000 0.328 71 W C 0.945 177.426 176.519 -0.064 0.000 1.197 71 W CA -0.428 56.889 57.345 -0.046 0.000 1.235 71 W CB 0.657 30.091 29.460 -0.044 0.000 1.158 71 W HN 0.350 nan 8.180 nan 0.000 0.578 72 R N 3.003 123.604 120.500 0.168 0.000 2.460 72 R HA 0.270 4.612 4.340 0.003 0.000 0.303 72 R C -0.251 176.046 176.300 -0.005 0.000 0.968 72 R CA -0.845 55.282 56.100 0.045 0.000 0.889 72 R CB 1.047 31.345 30.300 -0.003 0.000 1.123 72 R HN 0.272 nan 8.270 nan 0.000 0.455 73 K N 4.541 124.900 120.400 -0.069 0.000 2.234 73 K HA 0.187 4.509 4.320 0.003 0.000 0.282 73 K C -1.380 175.080 176.600 -0.233 0.000 1.039 73 K CA -0.447 55.741 56.287 -0.165 0.000 0.928 73 K CB 0.815 33.216 32.500 -0.165 0.000 1.039 73 K HN 0.376 nan 8.250 nan 0.000 0.470 74 L N 5.246 126.204 121.223 -0.442 0.000 2.381 74 L HA 0.390 4.732 4.340 0.003 0.000 0.274 74 L C -1.354 175.145 176.870 -0.618 0.000 0.988 74 L CA -0.693 53.829 54.840 -0.529 0.000 0.824 74 L CB 1.864 43.489 42.059 -0.725 0.000 1.263 74 L HN 0.302 nan 8.230 nan 0.000 0.410 75 V N 3.079 122.776 119.914 -0.360 0.000 2.732 75 V HA 0.434 4.556 4.120 0.003 0.000 0.310 75 V C -0.651 175.319 176.094 -0.206 0.000 1.053 75 V CA -0.630 61.412 62.300 -0.430 0.000 0.957 75 V CB 1.841 33.153 31.823 -0.851 0.000 1.018 75 V HN 0.771 nan 8.190 nan 0.000 0.452 76 D N 1.762 122.094 120.400 -0.114 0.000 2.557 76 D HA 0.286 4.928 4.640 0.003 0.000 0.236 76 D C 0.277 176.584 176.300 0.012 0.000 1.154 76 D CA -0.289 53.790 54.000 0.131 0.000 0.985 76 D CB -0.077 40.939 40.800 0.359 0.000 1.010 76 D HN 0.404 nan 8.370 nan 0.000 0.516 77 F N 1.098 121.158 119.950 0.183 0.000 2.769 77 F HA 0.185 4.714 4.527 0.004 0.000 0.304 77 F C 2.209 178.112 175.800 0.171 0.000 1.158 77 F CA -0.301 57.798 58.000 0.167 0.000 1.398 77 F CB 0.157 39.284 39.000 0.212 0.000 1.094 77 F HN 0.140 nan 8.300 nan 0.000 0.553 78 R N 0.440 121.110 120.500 0.283 0.000 2.119 78 R HA -0.202 4.140 4.340 0.003 0.000 0.246 78 R C 2.022 178.413 176.300 0.152 0.000 1.146 78 R CA 1.642 57.853 56.100 0.184 0.000 0.962 78 R CB -0.251 30.094 30.300 0.074 0.000 0.863 78 R HN 0.277 nan 8.270 nan 0.000 0.442 79 E N 0.591 120.880 120.200 0.147 0.000 2.028 79 E HA -0.175 4.177 4.350 0.003 0.000 0.191 79 E C 2.018 178.702 176.600 0.141 0.000 0.988 79 E CA 0.788 57.256 56.400 0.114 0.000 0.799 79 E CB -0.414 29.348 29.700 0.103 0.000 0.755 79 E HN 0.128 nan 8.360 nan 0.000 0.447 80 L N 2.196 123.549 121.223 0.218 0.000 1.989 80 L HA -0.221 4.121 4.340 0.003 0.000 0.211 80 L C 1.674 178.717 176.870 0.288 0.000 1.071 80 L CA 1.807 56.790 54.840 0.237 0.000 0.749 80 L CB -0.920 41.327 42.059 0.313 0.000 0.890 80 L HN 0.025 nan 8.230 nan 0.000 0.431 81 N N 0.209 119.112 118.700 0.338 0.000 2.037 81 N HA -0.240 4.502 4.740 0.003 0.000 0.196 81 N C 1.747 177.320 175.510 0.106 0.000 1.034 81 N CA 1.856 55.050 53.050 0.240 0.000 0.861 81 N CB -0.380 38.229 38.487 0.204 0.000 1.039 81 N HN 0.430 nan 8.380 nan 0.000 0.427 82 K N 0.352 120.802 120.400 0.083 0.000 2.280 82 K HA -0.013 4.310 4.320 0.003 0.000 0.202 82 K C 1.554 178.150 176.600 -0.007 0.000 1.047 82 K CA 0.859 57.157 56.287 0.018 0.000 0.942 82 K CB -0.002 32.507 32.500 0.014 0.000 0.739 82 K HN 0.263 nan 8.250 nan 0.000 0.457 83 R N 0.046 120.562 120.500 0.027 0.000 2.334 83 R HA 0.083 4.425 4.340 0.003 0.000 0.216 83 R C 0.163 176.466 176.300 0.004 0.000 0.905 83 R CA 0.150 56.245 56.100 -0.008 0.000 1.064 83 R CB 0.561 30.849 30.300 -0.021 0.000 1.046 83 R HN -0.057 nan 8.270 nan 0.000 0.508 84 T N 2.694 117.285 114.554 0.061 0.000 2.856 84 T HA 0.060 4.412 4.350 0.003 0.000 0.292 84 T C 0.197 174.797 174.700 -0.168 0.000 0.980 84 T CA -0.513 61.630 62.100 0.071 0.000 1.091 84 T CB 1.338 70.385 68.868 0.298 0.000 0.936 84 T HN 0.243 nan 8.240 nan 0.000 0.503 85 Q N 2.645 122.314 119.800 -0.219 0.000 2.593 85 Q HA 0.028 4.370 4.340 0.003 0.000 0.285 85 Q C -0.852 174.723 176.000 -0.708 0.000 1.185 85 Q CA 0.278 55.868 55.803 -0.355 0.000 1.012 85 Q CB 0.250 28.832 28.738 -0.260 0.000 1.322 85 Q HN 0.546 nan 8.270 nan 0.000 0.500 86 D N -0.613 119.362 120.400 -0.707 0.000 2.487 86 D HA 0.412 5.054 4.640 0.003 0.000 0.262 86 D C -1.091 174.668 176.300 -0.902 0.000 1.130 86 D CA -0.467 52.992 54.000 -0.902 0.000 1.038 86 D CB 0.638 40.995 40.800 -0.739 0.000 1.142 86 D HN 0.476 nan 8.370 nan 0.000 0.575 87 F N 0.179 120.192 119.950 0.104 0.000 2.577 87 F HA 0.369 4.898 4.527 0.003 0.000 0.342 87 F C -1.036 174.980 175.800 0.359 0.000 1.479 87 F CA -0.999 57.092 58.000 0.151 0.000 1.110 87 F CB -0.058 38.970 39.000 0.048 0.000 1.306 87 F HN 0.160 nan 8.300 nan 0.000 0.554 94 I N -0.418 120.221 120.570 0.115 0.000 2.525 94 I HA 0.700 4.872 4.170 0.003 0.000 0.301 94 I C -2.084 174.121 176.117 0.147 0.000 0.992 94 I CA -2.273 59.099 61.300 0.120 0.000 1.162 94 I CB 2.001 40.097 38.000 0.161 0.000 1.332 94 I HN 0.304 nan 8.210 nan 0.000 0.458 95 P HA 0.059 nan 4.420 nan 0.000 0.271 95 P C -0.711 176.590 177.300 0.002 0.000 1.220 95 P CA 0.183 63.301 63.100 0.030 0.000 0.768 95 P CB 0.389 32.080 31.700 -0.014 0.000 0.848 96 H N 5.453 124.453 119.070 -0.117 0.000 3.157 96 H HA 0.048 4.606 4.556 0.003 0.000 0.299 96 H C -1.419 173.745 175.328 -0.273 0.000 0.961 96 H CA -0.717 55.138 56.048 -0.321 0.000 1.428 96 H CB -0.011 29.594 29.762 -0.261 0.000 1.459 96 H HN 0.256 nan 8.280 nan 0.000 0.566 97 P HA 0.068 nan 4.420 nan 0.000 0.263 97 P C 0.314 177.331 177.300 -0.472 0.000 1.601 97 P CA 0.036 62.857 63.100 -0.465 0.000 1.161 97 P CB 0.421 31.883 31.700 -0.398 0.000 1.730 98 A N 3.834 126.520 122.820 -0.223 0.000 2.104 98 A HA -0.169 4.153 4.320 0.003 0.000 0.223 98 A C 2.201 179.702 177.584 -0.138 0.000 1.164 98 A CA 2.012 53.991 52.037 -0.098 0.000 0.659 98 A CB -1.280 17.695 19.000 -0.042 0.000 0.808 98 A HN 0.514 nan 8.150 nan 0.000 0.465 99 G N -1.010 107.693 108.800 -0.163 0.000 2.650 99 G HA2 0.084 4.046 3.960 0.003 0.000 0.214 99 G HA3 0.084 4.046 3.960 0.003 0.000 0.214 99 G C 1.291 176.100 174.900 -0.151 0.000 1.136 99 G CA 0.773 45.794 45.100 -0.132 0.000 0.789 99 G HN 0.480 nan 8.290 nan 0.000 0.536 100 L N 1.738 122.834 121.223 -0.212 0.000 2.017 100 L HA -0.030 4.312 4.340 0.003 0.000 0.208 100 L C 2.813 179.581 176.870 -0.170 0.000 1.073 100 L CA 2.338 57.066 54.840 -0.186 0.000 0.745 100 L CB -0.486 41.424 42.059 -0.250 0.000 0.894 100 L HN 0.399 nan 8.230 nan 0.000 0.432 101 K N -1.039 119.260 120.400 -0.168 0.000 2.442 101 K HA -0.197 4.125 4.320 0.003 0.000 0.198 101 K C 1.869 178.330 176.600 -0.231 0.000 1.044 101 K CA 1.487 57.650 56.287 -0.207 0.000 0.948 101 K CB -0.314 32.090 32.500 -0.160 0.000 0.762 101 K HN 0.309 nan 8.250 nan 0.000 0.472 102 K N 0.776 121.074 120.400 -0.170 0.000 2.323 102 K HA 0.079 4.401 4.320 0.003 0.000 0.197 102 K C 0.095 176.610 176.600 -0.142 0.000 1.043 102 K CA -0.021 56.181 56.287 -0.141 0.000 0.997 102 K CB 0.366 32.808 32.500 -0.097 0.000 0.807 102 K HN -0.020 nan 8.250 nan 0.000 0.497 103 K N 1.363 121.677 120.400 -0.144 0.000 2.455 103 K HA -0.086 4.236 4.320 0.003 0.000 0.269 103 K C 0.786 177.300 176.600 -0.143 0.000 0.972 103 K CA 0.672 56.888 56.287 -0.119 0.000 0.938 103 K CB 0.370 32.811 32.500 -0.099 0.000 0.931 103 K HN 0.029 nan 8.250 nan 0.000 0.507 104 K N 0.409 120.746 120.400 -0.106 0.000 2.228 104 K HA 0.013 4.335 4.320 0.003 0.000 0.202 104 K C 0.082 176.623 176.600 -0.099 0.000 1.051 104 K CA 0.700 56.932 56.287 -0.091 0.000 0.960 104 K CB 0.287 32.750 32.500 -0.062 0.000 0.743 104 K HN 0.330 nan 8.250 nan 0.000 0.458 105 S N 0.255 115.850 115.700 -0.176 0.000 2.566 105 S HA 0.306 4.778 4.470 0.003 0.000 0.273 105 S C -1.031 173.436 174.600 -0.222 0.000 1.157 105 S CA -0.811 57.215 58.200 -0.290 0.000 0.938 105 S CB 2.302 65.234 63.200 -0.448 0.000 1.087 105 S HN -0.146 nan 8.310 nan 0.000 0.474 106 V N 2.591 122.388 119.914 -0.194 0.000 2.581 106 V HA 0.746 4.868 4.120 0.003 0.000 0.303 106 V C -0.172 175.938 176.094 0.027 0.000 1.041 106 V CA -0.466 61.814 62.300 -0.034 0.000 0.907 106 V CB 2.155 33.956 31.823 -0.037 0.000 0.994 106 V HN 0.901 nan 8.190 nan 0.000 0.442 107 T N 2.915 117.539 114.554 0.116 0.000 2.881 107 T HA 0.581 4.933 4.350 0.003 0.000 0.290 107 T C -0.573 174.174 174.700 0.080 0.000 1.000 107 T CA -0.421 61.744 62.100 0.109 0.000 0.978 107 T CB 1.772 70.728 68.868 0.147 0.000 0.997 107 T HN 0.376 nan 8.240 nan 0.000 0.443 108 V N 4.111 124.068 119.914 0.071 0.000 2.539 108 V HA 0.589 4.711 4.120 0.003 0.000 0.292 108 V C -0.259 175.859 176.094 0.040 0.000 1.045 108 V CA -0.867 61.478 62.300 0.075 0.000 0.945 108 V CB 1.398 33.283 31.823 0.103 0.000 0.993 108 V HN 0.698 nan 8.190 nan 0.000 0.464 109 L N 2.644 123.887 121.223 0.033 0.000 2.386 109 L HA 0.532 4.874 4.340 0.003 0.000 0.271 109 L C -0.889 175.986 176.870 0.010 0.000 0.993 109 L CA -0.583 54.258 54.840 0.001 0.000 0.819 109 L CB 2.255 44.293 42.059 -0.034 0.000 1.294 109 L HN 0.600 nan 8.230 nan 0.000 0.414 110 D N 2.511 122.907 120.400 -0.006 0.000 2.380 110 D HA 0.272 4.914 4.640 0.003 0.000 0.230 110 D C 0.139 176.425 176.300 -0.024 0.000 1.154 110 D CA -0.201 53.798 54.000 -0.001 0.000 0.859 110 D CB 1.491 42.283 40.800 -0.013 0.000 1.045 110 D HN 0.271 nan 8.370 nan 0.000 0.495 111 V N 2.067 121.963 119.914 -0.031 0.000 2.915 111 V HA 0.490 4.612 4.120 0.003 0.000 0.364 111 V C 1.408 177.380 176.094 -0.204 0.000 1.354 111 V CA -0.010 62.222 62.300 -0.114 0.000 1.213 111 V CB 0.515 32.254 31.823 -0.140 0.000 1.268 111 V HN 0.419 nan 8.190 nan 0.000 0.557 112 G N 0.635 109.417 108.800 -0.029 0.000 2.484 112 G HA2 -0.125 3.837 3.960 0.003 0.000 0.218 112 G HA3 -0.125 3.837 3.960 0.003 0.000 0.218 112 G C 0.784 175.697 174.900 0.021 0.000 1.130 112 G CA 0.942 46.124 45.100 0.137 0.000 0.784 112 G HN 0.570 nan 8.290 nan 0.000 0.543 113 D N 0.757 121.123 120.400 -0.056 0.000 2.265 113 D HA 0.011 4.653 4.640 0.003 0.000 0.208 113 D C 2.513 178.844 176.300 0.051 0.000 0.977 113 D CA 1.005 54.979 54.000 -0.042 0.000 0.871 113 D CB 0.008 40.765 40.800 -0.071 0.000 0.925 113 D HN 0.352 nan 8.370 nan 0.000 0.485 114 A N -0.639 122.037 122.820 -0.240 0.000 2.235 114 A HA -0.051 4.271 4.320 0.003 0.000 0.208 114 A C 1.006 178.236 177.584 -0.589 0.000 1.172 114 A CA 0.434 52.242 52.037 -0.381 0.000 0.786 114 A CB -0.475 18.108 19.000 -0.694 0.000 0.804 114 A HN 0.242 nan 8.150 nan 0.000 0.479 115 Y N -0.612 119.590 120.300 -0.163 0.000 2.314 115 Y HA -0.043 4.509 4.550 0.003 0.000 0.294 115 Y C 1.988 177.949 175.900 0.102 0.000 1.119 115 Y CA 0.654 58.678 58.100 -0.126 0.000 1.179 115 Y CB -1.015 37.408 38.460 -0.062 0.000 1.025 115 Y HN 0.555 nan 8.280 nan 0.000 0.541 116 F N -0.695 119.343 119.950 0.147 0.000 2.236 116 F HA -0.209 4.320 4.527 0.004 0.000 0.302 116 F C 1.996 177.875 175.800 0.133 0.000 1.073 116 F CA 0.978 59.068 58.000 0.150 0.000 1.336 116 F CB -1.092 37.977 39.000 0.115 0.000 1.040 116 F HN -0.139 nan 8.300 nan 0.000 0.507 117 S N 0.742 116.034 115.700 -0.680 0.000 2.359 117 S HA -0.135 4.337 4.470 0.003 0.000 0.223 117 S C 0.992 175.511 174.600 -0.134 0.000 1.039 117 S CA 1.074 58.942 58.200 -0.553 0.000 1.042 117 S CB -0.787 62.228 63.200 -0.309 0.000 0.915 117 S HN 0.183 nan 8.310 nan 0.000 0.439 118 V N 5.221 125.157 119.914 0.037 0.000 2.508 118 V HA 0.209 4.331 4.120 0.003 0.000 0.281 118 V C -2.025 174.141 176.094 0.120 0.000 1.041 118 V CA -1.853 60.516 62.300 0.115 0.000 1.016 118 V CB 0.424 32.376 31.823 0.215 0.000 0.984 118 V HN 0.264 nan 8.190 nan 0.000 0.478 119 P HA 0.218 nan 4.420 nan 0.000 0.279 119 P C -0.741 176.632 177.300 0.122 0.000 1.239 119 P CA -0.471 62.691 63.100 0.103 0.000 0.789 119 P CB 1.543 33.289 31.700 0.076 0.000 0.933 120 L N 2.898 124.201 121.223 0.134 0.000 2.334 120 L HA 0.344 4.686 4.340 0.003 0.000 0.277 120 L C 0.214 177.163 176.870 0.131 0.000 1.075 120 L CA -0.362 54.565 54.840 0.144 0.000 0.804 120 L CB 0.207 42.347 42.059 0.135 0.000 1.174 120 L HN 0.280 nan 8.230 nan 0.000 0.438 121 D N 2.404 122.890 120.400 0.144 0.000 2.581 121 D HA -0.119 4.523 4.640 0.003 0.000 0.238 121 D C 1.105 177.487 176.300 0.136 0.000 1.145 121 D CA 0.930 55.009 54.000 0.132 0.000 0.866 121 D CB 0.764 41.650 40.800 0.142 0.000 1.151 121 D HN 0.717 nan 8.370 nan 0.000 0.500 122 E N 2.293 122.551 120.200 0.096 0.000 2.510 122 E HA -0.188 4.164 4.350 0.003 0.000 0.202 122 E C 0.086 176.724 176.600 0.063 0.000 1.072 122 E CA 0.815 57.258 56.400 0.071 0.000 0.883 122 E CB 0.066 29.797 29.700 0.052 0.000 0.818 122 E HN 0.531 nan 8.360 nan 0.000 0.548 123 D N -0.371 120.090 120.400 0.102 0.000 2.379 123 D HA 0.014 4.656 4.640 0.003 0.000 0.208 123 D C 0.513 176.901 176.300 0.146 0.000 1.065 123 D CA 0.092 54.150 54.000 0.095 0.000 0.848 123 D CB 0.150 41.021 40.800 0.118 0.000 0.949 123 D HN 0.217 nan 8.370 nan 0.000 0.509 124 F N 1.537 121.492 119.950 0.008 0.000 2.704 124 F HA 0.233 4.763 4.527 0.003 0.000 0.304 124 F C 1.954 177.714 175.800 -0.066 0.000 1.094 124 F CA -0.137 57.895 58.000 0.055 0.000 1.275 124 F CB 0.243 39.300 39.000 0.096 0.000 1.073 124 F HN -0.308 nan 8.300 nan 0.000 0.586 125 R N 1.188 121.645 120.500 -0.071 0.000 2.083 125 R HA -0.193 4.149 4.340 0.003 0.000 0.237 125 R C 2.334 178.499 176.300 -0.226 0.000 1.137 125 R CA 2.043 58.073 56.100 -0.115 0.000 0.951 125 R CB -0.527 29.765 30.300 -0.013 0.000 0.851 125 R HN 0.337 nan 8.270 nan 0.000 0.434 126 K N 0.181 120.391 120.400 -0.317 0.000 2.107 126 K HA -0.235 4.087 4.320 0.003 0.000 0.211 126 K C 1.395 177.813 176.600 -0.302 0.000 1.049 126 K CA 1.952 58.065 56.287 -0.290 0.000 0.927 126 K CB -0.599 31.689 32.500 -0.352 0.000 0.714 126 K HN 0.241 nan 8.250 nan 0.000 0.452 127 Y N 2.319 122.350 120.300 -0.448 0.000 2.616 127 Y HA -0.053 4.499 4.550 0.003 0.000 0.296 127 Y C 2.325 177.997 175.900 -0.379 0.000 1.154 127 Y CA 1.195 58.910 58.100 -0.641 0.000 1.325 127 Y CB -0.482 37.333 38.460 -1.074 0.000 1.007 127 Y HN 0.407 nan 8.280 nan 0.000 0.542 128 T N -2.667 111.803 114.554 -0.140 0.000 3.105 128 T HA 0.501 4.853 4.350 0.003 0.000 0.253 128 T C 0.822 175.721 174.700 0.332 0.000 1.047 128 T CA -0.045 62.116 62.100 0.102 0.000 0.944 128 T CB -0.558 68.326 68.868 0.028 0.000 1.016 128 T HN 0.180 nan 8.240 nan 0.000 0.544 129 A N 1.829 124.760 122.820 0.184 0.000 2.540 129 A HA 0.518 4.840 4.320 0.003 0.000 0.239 129 A C -0.036 177.664 177.584 0.195 0.000 1.061 129 A CA -0.306 51.800 52.037 0.115 0.000 0.758 129 A CB -0.594 18.437 19.000 0.052 0.000 0.991 129 A HN 0.811 nan 8.150 nan 0.000 0.502 130 F N -0.508 119.494 119.950 0.087 0.000 2.629 130 F HA 0.847 5.376 4.527 0.003 0.000 0.316 130 F C -0.317 175.487 175.800 0.007 0.000 1.081 130 F CA -0.861 57.157 58.000 0.029 0.000 0.954 130 F CB 1.427 40.445 39.000 0.030 0.000 1.337 130 F HN 0.336 nan 8.300 nan 0.000 0.474 131 T N 2.451 117.092 114.554 0.146 0.000 2.886 131 T HA 0.562 4.914 4.350 0.003 0.000 0.292 131 T C -0.604 174.142 174.700 0.077 0.000 1.012 131 T CA -0.441 61.666 62.100 0.012 0.000 0.982 131 T CB 1.501 70.334 68.868 -0.059 0.000 1.018 131 T HN 0.577 nan 8.240 nan 0.000 0.451 132 I N 5.660 126.262 120.570 0.054 0.000 2.291 132 I HA 0.273 4.445 4.170 0.003 0.000 0.290 132 I C -1.846 174.258 176.117 -0.022 0.000 1.050 132 I CA -2.297 59.033 61.300 0.050 0.000 1.245 132 I CB 1.025 39.085 38.000 0.101 0.000 1.405 132 I HN 0.315 nan 8.210 nan 0.000 0.478 133 P HA 0.046 nan 4.420 nan 0.000 0.271 133 P C -0.497 176.777 177.300 -0.043 0.000 1.233 133 P CA -0.183 62.889 63.100 -0.046 0.000 0.789 133 P CB 0.969 32.641 31.700 -0.046 0.000 0.951 134 S N 0.911 116.585 115.700 -0.042 0.000 2.501 134 S HA 0.508 4.980 4.470 0.003 0.000 0.301 134 S C 0.227 174.808 174.600 -0.033 0.000 1.096 134 S CA -0.999 57.177 58.200 -0.039 0.000 1.063 134 S CB 0.524 63.699 63.200 -0.041 0.000 1.042 134 S HN 0.295 nan 8.310 nan 0.000 0.494 135 I N 2.638 123.189 120.570 -0.031 0.000 2.692 135 I HA 0.088 4.260 4.170 0.003 0.000 0.284 135 I C 1.127 177.230 176.117 -0.022 0.000 1.159 135 I CA 0.175 61.459 61.300 -0.025 0.000 1.423 135 I CB -0.161 37.825 38.000 -0.024 0.000 1.380 135 I HN 1.005 nan 8.210 nan 0.000 0.580 136 N N 4.728 123.418 118.700 -0.018 0.000 2.693 136 N HA -0.270 4.472 4.740 0.003 0.000 0.249 136 N C 0.173 175.672 175.510 -0.019 0.000 1.119 136 N CA 1.009 54.050 53.050 -0.016 0.000 0.717 136 N CB -0.955 37.523 38.487 -0.014 0.000 1.071 136 N HN 0.793 nan 8.380 nan 0.000 0.555 137 N N -1.166 117.521 118.700 -0.022 0.000 2.678 137 N HA -0.246 4.496 4.740 0.003 0.000 0.249 137 N C 0.262 175.756 175.510 -0.027 0.000 1.119 137 N CA 1.359 54.394 53.050 -0.025 0.000 0.718 137 N CB -0.918 37.556 38.487 -0.022 0.000 1.060 137 N HN 0.730 nan 8.380 nan 0.000 0.552 138 E N -0.622 119.562 120.200 -0.026 0.000 2.338 138 E HA -0.020 4.332 4.350 0.003 0.000 0.197 138 E C 0.091 176.673 176.600 -0.031 0.000 1.007 138 E CA 0.849 57.234 56.400 -0.026 0.000 0.849 138 E CB 0.254 29.940 29.700 -0.023 0.000 0.774 138 E HN 0.293 nan 8.360 nan 0.000 0.506 139 T N 0.805 115.337 114.554 -0.037 0.000 2.903 139 T HA 0.353 4.705 4.350 0.003 0.000 0.299 139 T C -2.661 172.007 174.700 -0.053 0.000 1.093 139 T CA -1.501 60.572 62.100 -0.044 0.000 1.002 139 T CB 2.078 70.918 68.868 -0.047 0.000 1.127 139 T HN -0.216 nan 8.240 nan 0.000 0.488 140 P HA 0.337 nan 4.420 nan 0.000 0.275 140 P C 0.298 177.545 177.300 -0.088 0.000 1.227 140 P CA -0.203 62.854 63.100 -0.072 0.000 0.781 140 P CB 0.360 32.014 31.700 -0.078 0.000 0.906 141 G N 2.358 111.104 108.800 -0.090 0.000 2.562 141 G HA2 0.133 4.095 3.960 0.003 0.000 0.233 141 G HA3 0.133 4.095 3.960 0.003 0.000 0.233 141 G C -0.189 174.617 174.900 -0.156 0.000 1.266 141 G CA -0.458 44.579 45.100 -0.104 0.000 0.852 141 G HN 0.452 nan 8.290 nan 0.000 0.581 142 I N 2.176 122.638 120.570 -0.180 0.000 2.291 142 I HA 0.182 4.354 4.170 0.003 0.000 0.292 142 I C 0.498 176.324 176.117 -0.485 0.000 1.064 142 I CA -0.391 60.713 61.300 -0.327 0.000 1.269 142 I CB 0.530 38.352 38.000 -0.298 0.000 1.418 142 I HN 0.173 nan 8.210 nan 0.000 0.485 143 R N 6.369 126.565 120.500 -0.508 0.000 2.234 143 R HA 0.417 4.759 4.340 0.003 0.000 0.324 143 R C -1.036 174.848 176.300 -0.694 0.000 1.054 143 R CA -0.304 55.491 56.100 -0.508 0.000 0.912 143 R CB 0.803 30.912 30.300 -0.320 0.000 1.030 143 R HN 0.419 nan 8.270 nan 0.000 0.455 144 Y N 0.507 120.398 120.300 -0.682 0.000 2.753 144 Y HA 0.363 4.915 4.550 0.003 0.000 0.324 144 Y C 0.417 175.920 175.900 -0.663 0.000 1.147 144 Y CA -0.768 56.902 58.100 -0.717 0.000 1.173 144 Y CB 1.476 39.346 38.460 -0.984 0.000 1.361 144 Y HN 0.463 nan 8.280 nan 0.000 0.545 145 Q N -0.991 118.721 119.800 -0.146 0.000 2.647 145 Q HA 0.401 4.743 4.340 0.003 0.000 0.283 145 Q C -2.400 173.672 176.000 0.120 0.000 0.943 145 Q CA -1.017 54.819 55.803 0.055 0.000 0.813 145 Q CB 1.296 30.044 28.738 0.017 0.000 1.477 145 Q HN 0.566 nan 8.270 nan 0.000 0.393 146 Y N 1.147 121.540 120.300 0.155 0.000 2.299 146 Y HA 0.316 4.868 4.550 0.003 0.000 0.326 146 Y C 0.588 176.527 175.900 0.066 0.000 1.164 146 Y CA 0.205 58.381 58.100 0.126 0.000 1.234 146 Y CB 1.530 40.054 38.460 0.107 0.000 1.219 146 Y HN 0.787 nan 8.280 nan 0.000 0.497 147 N N 0.268 119.088 118.700 0.199 0.000 2.294 147 N HA 0.109 4.851 4.740 0.003 0.000 0.186 147 N C -0.362 175.251 175.510 0.171 0.000 1.107 147 N CA 0.054 53.189 53.050 0.142 0.000 0.884 147 N CB 0.864 39.405 38.487 0.090 0.000 1.030 147 N HN 0.393 nan 8.380 nan 0.000 0.482 148 V N -1.782 118.282 119.914 0.251 0.000 3.240 148 V HA 0.515 4.637 4.120 0.003 0.000 0.306 148 V C -0.233 176.019 176.094 0.264 0.000 1.227 148 V CA -1.137 61.312 62.300 0.248 0.000 1.047 148 V CB 0.834 32.828 31.823 0.284 0.000 1.203 148 V HN -0.130 nan 8.190 nan 0.000 0.471 149 L N 2.057 123.423 121.223 0.239 0.000 2.367 149 L HA 0.452 4.794 4.340 0.003 0.000 0.275 149 L C -2.299 174.597 176.870 0.044 0.000 1.129 149 L CA -1.340 53.598 54.840 0.163 0.000 0.839 149 L CB 0.985 43.168 42.059 0.206 0.000 1.133 149 L HN 0.525 nan 8.230 nan 0.000 0.453 150 P HA 0.191 nan 4.420 nan 0.000 0.281 150 P C -1.352 175.815 177.300 -0.222 0.000 1.249 150 P CA -0.674 62.104 63.100 -0.538 0.000 0.810 150 P CB 0.671 31.759 31.700 -1.020 0.000 1.008 151 Q N 0.839 120.623 119.800 -0.026 0.000 2.267 151 Q HA 0.480 4.822 4.340 0.003 0.000 0.255 151 Q C 0.890 177.012 176.000 0.204 0.000 0.923 151 Q CA 0.028 55.879 55.803 0.080 0.000 0.925 151 Q CB 0.657 29.495 28.738 0.167 0.000 1.195 151 Q HN 0.844 nan 8.270 nan 0.000 0.417 152 G N 1.915 110.834 108.800 0.198 0.000 2.195 152 G HA2 -0.230 3.732 3.960 0.003 0.000 0.224 152 G HA3 -0.230 3.732 3.960 0.003 0.000 0.224 152 G C -0.736 174.428 174.900 0.440 0.000 0.990 152 G CA -0.390 44.937 45.100 0.379 0.000 0.639 152 G HN 0.630 nan 8.290 nan 0.000 0.514 153 W N 2.962 124.188 121.300 -0.123 0.000 2.376 153 W HA 0.625 5.287 4.660 0.003 0.000 0.322 153 W C 1.478 177.888 176.519 -0.182 0.000 1.160 153 W CA -0.705 56.431 57.345 -0.349 0.000 1.218 153 W CB 1.030 30.013 29.460 -0.794 0.000 1.205 153 W HN 0.190 nan 8.180 nan 0.000 0.559 154 K N 2.781 122.868 120.400 -0.523 0.000 2.211 154 K HA 0.002 4.324 4.320 0.003 0.000 0.203 154 K C 1.651 177.780 176.600 -0.784 0.000 1.050 154 K CA 1.611 57.593 56.287 -0.509 0.000 0.945 154 K CB -0.513 31.814 32.500 -0.287 0.000 0.732 154 K HN 0.619 nan 8.250 nan 0.000 0.451 155 G N 0.641 108.308 108.800 -1.887 0.000 2.471 155 G HA2 -0.178 3.784 3.960 0.003 0.000 0.219 155 G HA3 -0.178 3.784 3.960 0.003 0.000 0.219 155 G C 1.259 175.500 174.900 -1.098 0.000 1.125 155 G CA 0.601 44.631 45.100 -1.782 0.000 0.775 155 G HN 0.338 nan 8.290 nan 0.000 0.548 156 S N 1.575 116.793 115.700 -0.803 0.000 2.335 156 S HA -0.061 4.411 4.470 0.003 0.000 0.216 156 S C 0.250 174.703 174.600 -0.245 0.000 1.032 156 S CA 1.460 59.370 58.200 -0.483 0.000 1.000 156 S CB -0.838 61.807 63.200 -0.925 0.000 0.928 156 S HN 0.381 nan 8.310 nan 0.000 0.434 157 P HA -0.039 nan 4.420 nan 0.000 0.221 157 P C 1.030 178.373 177.300 0.071 0.000 1.145 157 P CA 1.318 64.528 63.100 0.183 0.000 0.795 157 P CB -0.046 31.700 31.700 0.077 0.000 0.775 158 A N 0.764 123.500 122.820 -0.139 0.000 1.826 158 A HA -0.089 4.233 4.320 0.003 0.000 0.214 158 A C 2.352 179.786 177.584 -0.249 0.000 1.212 158 A CA 1.165 53.051 52.037 -0.252 0.000 0.605 158 A CB -1.478 17.175 19.000 -0.577 0.000 0.861 158 A HN 0.064 nan 8.150 nan 0.000 0.447 159 I N -1.652 118.726 120.570 -0.319 0.000 2.248 159 I HA -0.246 3.926 4.170 0.003 0.000 0.248 159 I C 2.058 178.179 176.117 0.007 0.000 1.107 159 I CA 1.536 62.729 61.300 -0.180 0.000 1.373 159 I CB -0.247 37.686 38.000 -0.112 0.000 1.055 159 I HN 0.417 nan 8.210 nan 0.000 0.418 160 F N 1.184 121.121 119.950 -0.023 0.000 2.693 160 F HA 0.025 4.554 4.527 0.004 0.000 0.303 160 F C 2.031 177.816 175.800 -0.026 0.000 1.143 160 F CA 0.020 58.037 58.000 0.029 0.000 1.389 160 F CB -0.138 38.969 39.000 0.180 0.000 1.060 160 F HN -0.028 nan 8.300 nan 0.000 0.535 161 Q N 0.751 120.515 119.800 -0.059 0.000 1.967 161 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 161 Q C 2.545 178.419 176.000 -0.209 0.000 0.985 161 Q CA 2.778 58.520 55.803 -0.101 0.000 0.839 161 Q CB -0.588 28.107 28.738 -0.073 0.000 0.906 161 Q HN 0.457 nan 8.270 nan 0.000 0.423 162 S N -0.584 114.995 115.700 -0.202 0.000 2.359 162 S HA -0.224 4.248 4.470 0.003 0.000 0.223 162 S C 2.166 176.588 174.600 -0.297 0.000 1.039 162 S CA 1.717 59.799 58.200 -0.197 0.000 1.042 162 S CB -1.031 62.080 63.200 -0.148 0.000 0.915 162 S HN 0.392 nan 8.310 nan 0.000 0.439 163 S N 2.083 117.510 115.700 -0.454 0.000 2.365 163 S HA -0.157 4.315 4.470 0.003 0.000 0.225 163 S C 1.875 176.045 174.600 -0.716 0.000 1.039 163 S CA 1.790 59.617 58.200 -0.621 0.000 1.033 163 S CB -0.617 61.998 63.200 -0.974 0.000 0.887 163 S HN 0.517 nan 8.310 nan 0.000 0.447 164 M N 1.906 121.002 119.600 -0.840 0.000 2.064 164 M HA -0.064 4.418 4.480 0.003 0.000 0.260 164 M C 2.376 178.504 176.300 -0.287 0.000 1.073 164 M CA 2.142 57.164 55.300 -0.464 0.000 1.124 164 M CB -1.422 31.082 32.600 -0.160 0.000 1.326 164 M HN 0.302 nan 8.290 nan 0.000 0.410 165 T N -0.522 113.903 114.554 -0.215 0.000 2.699 165 T HA -0.252 4.100 4.350 0.003 0.000 0.268 165 T C 1.941 176.553 174.700 -0.147 0.000 1.036 165 T CA 2.276 64.293 62.100 -0.137 0.000 1.147 165 T CB -0.341 68.468 68.868 -0.098 0.000 0.862 165 T HN 0.495 nan 8.240 nan 0.000 0.446 166 K N 0.460 120.746 120.400 -0.189 0.000 2.113 166 K HA -0.072 4.250 4.320 0.003 0.000 0.208 166 K C 2.227 178.720 176.600 -0.178 0.000 1.047 166 K CA 1.862 58.055 56.287 -0.156 0.000 0.928 166 K CB -0.384 32.016 32.500 -0.167 0.000 0.716 166 K HN 0.742 nan 8.250 nan 0.000 0.446 167 I N -2.225 118.139 120.570 -0.344 0.000 2.876 167 I HA -0.054 4.118 4.170 0.003 0.000 0.264 167 I C 1.378 177.332 176.117 -0.271 0.000 1.204 167 I CA 0.787 61.803 61.300 -0.473 0.000 1.485 167 I CB 0.047 37.423 38.000 -1.041 0.000 1.103 167 I HN 0.029 nan 8.210 nan 0.000 0.446 168 L N 0.863 121.964 121.223 -0.203 0.000 2.307 168 L HA 0.053 4.395 4.340 0.003 0.000 0.211 168 L C 2.427 179.339 176.870 0.069 0.000 1.099 168 L CA 0.610 55.397 54.840 -0.088 0.000 0.816 168 L CB -0.468 41.540 42.059 -0.085 0.000 0.952 168 L HN 0.227 nan 8.230 nan 0.000 0.455 169 E N 0.592 120.814 120.200 0.037 0.000 2.082 169 E HA -0.282 4.070 4.350 0.003 0.000 0.215 169 E C -0.553 176.112 176.600 0.108 0.000 1.048 169 E CA 2.014 58.447 56.400 0.056 0.000 0.869 169 E CB -1.288 28.432 29.700 0.032 0.000 0.773 169 E HN 0.382 nan 8.360 nan 0.000 0.466 170 P HA -0.223 nan 4.420 nan 0.000 0.217 170 P C 1.200 178.627 177.300 0.211 0.000 1.158 170 P CA 1.327 64.537 63.100 0.183 0.000 0.887 170 P CB -0.113 31.735 31.700 0.246 0.000 0.792 171 F N -0.190 119.854 119.950 0.158 0.000 2.163 171 F HA -0.056 4.473 4.527 0.003 0.000 0.297 171 F C 2.330 178.158 175.800 0.046 0.000 1.094 171 F CA 1.273 59.341 58.000 0.113 0.000 1.290 171 F CB -0.422 38.641 39.000 0.104 0.000 1.017 171 F HN -0.308 nan 8.300 nan 0.000 0.483 172 R N 0.057 120.643 120.500 0.143 0.000 2.091 172 R HA -0.184 4.158 4.340 0.003 0.000 0.238 172 R C 1.730 177.997 176.300 -0.056 0.000 1.136 172 R CA 1.685 57.803 56.100 0.029 0.000 0.959 172 R CB -0.259 30.075 30.300 0.057 0.000 0.856 172 R HN 0.083 nan 8.270 nan 0.000 0.437 173 K N 0.242 120.624 120.400 -0.030 0.000 2.486 173 K HA -0.014 4.308 4.320 0.003 0.000 0.194 173 K C 1.469 178.019 176.600 -0.085 0.000 1.033 173 K CA 0.773 57.035 56.287 -0.043 0.000 1.004 173 K CB 0.274 32.768 32.500 -0.010 0.000 0.798 173 K HN 0.235 nan 8.250 nan 0.000 0.495 174 Q N -0.687 119.018 119.800 -0.159 0.000 2.384 174 Q HA 0.132 4.474 4.340 0.003 0.000 0.207 174 Q C 0.275 176.108 176.000 -0.277 0.000 0.904 174 Q CA 0.593 56.274 55.803 -0.204 0.000 0.933 174 Q CB 0.447 29.045 28.738 -0.233 0.000 1.077 174 Q HN 0.275 nan 8.270 nan 0.000 0.522 175 N N -1.590 116.915 118.700 -0.325 0.000 2.067 175 N HA 0.084 4.826 4.740 0.003 0.000 0.227 175 N C -2.204 173.214 175.510 -0.154 0.000 1.348 175 N CA -0.544 52.341 53.050 -0.275 0.000 0.879 175 N CB 0.445 38.668 38.487 -0.440 0.000 1.109 175 N HN -0.132 nan 8.380 nan 0.000 0.501 176 P HA -0.252 nan 4.420 nan 0.000 0.201 176 P C -0.268 177.002 177.300 -0.050 0.000 1.157 176 P CA 1.579 64.638 63.100 -0.068 0.000 0.755 176 P CB -0.128 31.538 31.700 -0.057 0.000 0.687 177 D N -1.970 118.398 120.400 -0.053 0.000 2.368 177 D HA 0.238 4.880 4.640 0.003 0.000 0.218 177 D C 0.426 176.717 176.300 -0.016 0.000 1.112 177 D CA 0.086 54.066 54.000 -0.033 0.000 0.834 177 D CB 0.146 40.928 40.800 -0.031 0.000 0.953 177 D HN 0.162 nan 8.370 nan 0.000 0.505 178 I N 0.637 121.198 120.570 -0.016 0.000 2.498 178 I HA 0.292 4.464 4.170 0.003 0.000 0.290 178 I C -0.660 175.479 176.117 0.036 0.000 1.032 178 I CA -1.000 60.316 61.300 0.028 0.000 1.073 178 I CB 2.468 40.497 38.000 0.049 0.000 1.251 178 I HN -0.370 nan 8.210 nan 0.000 0.426 179 V N 6.967 126.907 119.914 0.044 0.000 2.483 179 V HA 0.462 4.584 4.120 0.003 0.000 0.295 179 V C -0.028 176.114 176.094 0.080 0.000 1.035 179 V CA -0.522 61.799 62.300 0.035 0.000 0.896 179 V CB 2.072 33.885 31.823 -0.016 0.000 0.986 179 V HN 0.463 nan 8.190 nan 0.000 0.447 180 I N 4.670 125.295 120.570 0.092 0.000 2.390 180 I HA 0.386 4.558 4.170 0.003 0.000 0.283 180 I C -1.152 175.071 176.117 0.176 0.000 1.016 180 I CA -0.401 60.968 61.300 0.116 0.000 1.151 180 I CB 1.042 39.100 38.000 0.095 0.000 1.293 180 I HN 0.643 nan 8.210 nan 0.000 0.458 181 Y N 6.479 126.794 120.300 0.024 0.000 2.377 181 Y HA 0.406 4.958 4.550 0.003 0.000 0.339 181 Y C -0.350 175.610 175.900 0.099 0.000 1.011 181 Y CA -0.617 57.508 58.100 0.042 0.000 1.093 181 Y CB 1.562 40.038 38.460 0.027 0.000 1.201 181 Y HN 0.477 nan 8.280 nan 0.000 0.455 182 Q N 5.641 125.139 119.800 -0.503 0.000 2.322 182 Q HA 0.262 4.604 4.340 0.003 0.000 0.265 182 Q C -2.284 173.391 176.000 -0.541 0.000 0.985 182 Q CA -0.867 54.711 55.803 -0.374 0.000 0.849 182 Q CB 1.689 30.352 28.738 -0.126 0.000 1.274 182 Q HN 0.806 nan 8.270 nan 0.000 0.449 183 Y N 6.204 126.312 120.300 -0.321 0.000 2.354 183 Y HA 0.232 4.784 4.550 0.003 0.000 0.330 183 Y C 0.169 176.121 175.900 0.088 0.000 1.011 183 Y CA -0.436 57.578 58.100 -0.142 0.000 1.099 183 Y CB 0.865 39.263 38.460 -0.103 0.000 1.179 183 Y HN 0.891 nan 8.280 nan 0.000 0.442 184 M N 1.819 121.300 119.600 -0.198 0.000 7.319 184 M HA -0.410 4.072 4.480 0.003 0.000 0.297 184 M C 0.502 176.930 176.300 0.213 0.000 0.480 184 M CA 2.433 57.765 55.300 0.053 0.000 1.311 184 M CB -1.606 31.199 32.600 0.342 0.000 0.421 184 M HN 0.752 nan 8.290 nan 0.000 0.598 185 D N 0.293 120.877 120.400 0.306 0.000 2.355 185 D HA 0.152 4.794 4.640 0.003 0.000 0.206 185 D C 0.101 176.523 176.300 0.203 0.000 1.010 185 D CA 0.469 54.646 54.000 0.294 0.000 0.875 185 D CB 0.078 41.024 40.800 0.244 0.000 0.966 185 D HN 0.389 nan 8.370 nan 0.000 0.512 186 D N 0.268 120.823 120.400 0.258 0.000 2.348 186 D HA 0.338 4.980 4.640 0.003 0.000 0.249 186 D C -0.320 176.058 176.300 0.130 0.000 1.110 186 D CA -0.327 53.797 54.000 0.206 0.000 0.967 186 D CB 1.746 42.742 40.800 0.327 0.000 1.139 186 D HN -0.127 nan 8.370 nan 0.000 0.466 187 L N 1.033 122.309 121.223 0.089 0.000 2.404 187 L HA 0.271 4.613 4.340 0.003 0.000 0.272 187 L C -1.228 175.688 176.870 0.078 0.000 0.980 187 L CA -0.465 54.402 54.840 0.045 0.000 0.836 187 L CB 1.327 43.386 42.059 -0.001 0.000 1.238 187 L HN 0.444 nan 8.230 nan 0.000 0.408 188 C N 4.157 123.524 119.300 0.111 0.000 2.265 188 C HA 0.644 5.106 4.460 0.003 0.000 0.332 188 C C 0.205 175.275 174.990 0.133 0.000 1.248 188 C CA -0.989 58.120 59.018 0.152 0.000 1.727 188 C CB 0.460 28.343 27.740 0.238 0.000 2.348 188 C HN 0.473 nan 8.230 nan 0.000 0.519 189 V N 3.925 123.900 119.914 0.102 0.000 2.334 189 V HA 0.755 4.877 4.120 0.003 0.000 0.281 189 V C 0.627 176.796 176.094 0.124 0.000 1.016 189 V CA 0.188 62.547 62.300 0.099 0.000 0.832 189 V CB 1.416 33.276 31.823 0.060 0.000 0.999 189 V HN 1.066 nan 8.190 nan 0.000 0.439 190 G N 3.221 112.085 108.800 0.106 0.000 2.482 190 G HA2 0.807 4.769 3.960 0.003 0.000 0.317 190 G HA3 0.807 4.769 3.960 0.003 0.000 0.317 190 G C -0.650 174.309 174.900 0.099 0.000 1.241 190 G CA -0.102 45.053 45.100 0.091 0.000 0.967 190 G HN 0.950 nan 8.290 nan 0.000 0.482 191 S N -0.437 115.329 115.700 0.111 0.000 2.636 191 S HA 0.463 4.935 4.470 0.003 0.000 0.268 191 S C -0.779 173.845 174.600 0.041 0.000 1.159 191 S CA -0.610 57.647 58.200 0.094 0.000 0.815 191 S CB 1.751 65.055 63.200 0.173 0.000 1.130 191 S HN 0.318 nan 8.310 nan 0.000 0.471 192 D N 0.522 120.939 120.400 0.028 0.000 2.398 192 D HA 0.338 4.980 4.640 0.003 0.000 0.210 192 D C 0.174 176.484 176.300 0.017 0.000 1.094 192 D CA -0.156 53.843 54.000 -0.002 0.000 0.839 192 D CB -0.083 40.709 40.800 -0.013 0.000 0.963 192 D HN 0.451 nan 8.370 nan 0.000 0.506 193 L N 1.889 123.150 121.223 0.063 0.000 2.516 193 L HA 0.055 4.397 4.340 0.003 0.000 0.288 193 L C 1.172 178.080 176.870 0.063 0.000 1.246 193 L CA -0.207 54.677 54.840 0.073 0.000 0.844 193 L CB 0.037 42.166 42.059 0.116 0.000 1.106 193 L HN 0.145 nan 8.230 nan 0.000 0.509 194 E N 1.554 121.784 120.200 0.050 0.000 2.451 194 E HA -0.047 4.305 4.350 0.003 0.000 0.256 194 E C 0.915 177.560 176.600 0.075 0.000 1.294 194 E CA -0.347 56.075 56.400 0.038 0.000 1.005 194 E CB 0.442 30.161 29.700 0.031 0.000 0.990 194 E HN 0.437 nan 8.360 nan 0.000 0.505 195 I N 1.204 121.810 120.570 0.060 0.000 2.069 195 I HA -0.181 3.991 4.170 0.003 0.000 0.237 195 I C 1.991 178.197 176.117 0.149 0.000 1.053 195 I CA 2.714 64.074 61.300 0.100 0.000 1.311 195 I CB -1.140 36.903 38.000 0.071 0.000 1.030 195 I HN 0.776 nan 8.210 nan 0.000 0.398 196 G N -0.686 108.172 108.800 0.097 0.000 2.514 196 G HA2 -0.324 3.638 3.960 0.003 0.000 0.217 196 G HA3 -0.324 3.638 3.960 0.003 0.000 0.217 196 G C 1.487 176.442 174.900 0.092 0.000 1.198 196 G CA 0.945 46.095 45.100 0.083 0.000 0.780 196 G HN 0.626 nan 8.290 nan 0.000 0.565 197 Q N -0.648 119.205 119.800 0.089 0.000 2.443 197 Q HA -0.110 4.232 4.340 0.003 0.000 0.213 197 Q C 2.002 178.070 176.000 0.113 0.000 0.982 197 Q CA 1.218 57.070 55.803 0.082 0.000 0.894 197 Q CB -0.099 28.679 28.738 0.067 0.000 0.947 197 Q HN 0.813 nan 8.270 nan 0.000 0.480 198 H N 0.447 119.543 119.070 0.044 0.000 2.297 198 H HA 0.135 4.694 4.556 0.003 0.000 0.317 198 H C 1.718 177.081 175.328 0.057 0.000 1.062 198 H CA 0.911 56.989 56.048 0.051 0.000 1.431 198 H CB 0.284 30.071 29.762 0.043 0.000 1.452 198 H HN -0.092 nan 8.280 nan 0.000 0.565 199 R N -0.092 120.434 120.500 0.044 0.000 2.293 199 R HA -0.068 4.274 4.340 0.003 0.000 0.219 199 R C 1.781 178.067 176.300 -0.023 0.000 1.091 199 R CA 1.454 57.541 56.100 -0.022 0.000 1.004 199 R CB -0.104 30.248 30.300 0.086 0.000 0.865 199 R HN 0.604 nan 8.270 nan 0.000 0.469 200 T N -2.165 112.394 114.554 0.008 0.000 3.054 200 T HA 0.021 4.373 4.350 0.003 0.000 0.259 200 T C 1.723 176.439 174.700 0.028 0.000 1.092 200 T CA 0.480 62.593 62.100 0.022 0.000 1.121 200 T CB 0.139 69.030 68.868 0.037 0.000 0.912 200 T HN -0.075 nan 8.240 nan 0.000 0.489 201 K N 0.451 120.861 120.400 0.016 0.000 2.418 201 K HA 0.310 4.632 4.320 0.003 0.000 0.195 201 K C 1.687 178.335 176.600 0.080 0.000 1.035 201 K CA 0.244 56.586 56.287 0.092 0.000 1.003 201 K CB -0.361 32.190 32.500 0.086 0.000 0.793 201 K HN 0.302 nan 8.250 nan 0.000 0.494 202 I N 0.375 120.899 120.570 -0.076 0.000 2.385 202 I HA -0.063 4.109 4.170 0.003 0.000 0.244 202 I C 1.999 178.052 176.117 -0.106 0.000 1.089 202 I CA 0.777 61.995 61.300 -0.136 0.000 1.410 202 I CB -0.668 37.219 38.000 -0.187 0.000 1.117 202 I HN 0.243 nan 8.210 nan 0.000 0.429 203 E N 1.226 121.391 120.200 -0.057 0.000 2.160 203 E HA -0.281 4.071 4.350 0.003 0.000 0.195 203 E C 1.958 178.544 176.600 -0.022 0.000 0.991 203 E CA 1.317 57.697 56.400 -0.033 0.000 0.810 203 E CB -0.041 29.654 29.700 -0.008 0.000 0.742 203 E HN 0.498 nan 8.360 nan 0.000 0.466 204 E N 0.011 120.214 120.200 0.005 0.000 2.110 204 E HA -0.160 4.192 4.350 0.003 0.000 0.193 204 E C 2.191 178.785 176.600 -0.010 0.000 0.988 204 E CA 0.603 57.038 56.400 0.058 0.000 0.804 204 E CB -0.132 29.660 29.700 0.152 0.000 0.745 204 E HN 0.191 nan 8.360 nan 0.000 0.458 205 L N 1.390 122.486 121.223 -0.212 0.000 2.027 205 L HA -0.156 4.186 4.340 0.003 0.000 0.206 205 L C 2.261 178.938 176.870 -0.322 0.000 1.074 205 L CA 1.689 56.147 54.840 -0.638 0.000 0.745 205 L CB -0.764 40.767 42.059 -0.880 0.000 0.898 205 L HN 0.176 nan 8.230 nan 0.000 0.433 206 R N -0.351 120.038 120.500 -0.185 0.000 2.082 206 R HA -0.223 4.119 4.340 0.003 0.000 0.234 206 R C 2.179 178.472 176.300 -0.011 0.000 1.136 206 R CA 1.884 57.925 56.100 -0.098 0.000 0.935 206 R CB -0.540 29.723 30.300 -0.061 0.000 0.842 206 R HN 0.533 nan 8.270 nan 0.000 0.430 207 Q N -0.414 119.400 119.800 0.022 0.000 2.084 207 Q HA -0.321 4.021 4.340 0.003 0.000 0.215 207 Q C 2.149 178.249 176.000 0.167 0.000 1.020 207 Q CA 2.316 58.166 55.803 0.079 0.000 0.887 207 Q CB -0.471 28.313 28.738 0.075 0.000 0.975 207 Q HN 0.599 nan 8.270 nan 0.000 0.413 208 H N -0.446 118.653 119.070 0.048 0.000 2.267 208 H HA -0.177 4.381 4.556 0.003 0.000 0.297 208 H C 2.170 177.610 175.328 0.187 0.000 1.080 208 H CA 1.223 57.349 56.048 0.129 0.000 1.278 208 H CB 0.001 29.804 29.762 0.069 0.000 1.365 208 H HN 0.189 nan 8.280 nan 0.000 0.489 209 L N 0.651 121.890 121.223 0.027 0.000 2.129 209 L HA -0.173 4.169 4.340 0.003 0.000 0.212 209 L C 2.398 179.356 176.870 0.147 0.000 1.087 209 L CA 1.129 55.913 54.840 -0.092 0.000 0.757 209 L CB -0.680 41.273 42.059 -0.177 0.000 0.896 209 L HN 0.400 nan 8.230 nan 0.000 0.434 210 L N 0.162 121.488 121.223 0.172 0.000 2.156 210 L HA -0.114 4.228 4.340 0.003 0.000 0.208 210 L C 2.404 179.416 176.870 0.235 0.000 1.095 210 L CA 1.337 56.279 54.840 0.170 0.000 0.770 210 L CB -0.620 41.498 42.059 0.098 0.000 0.914 210 L HN 0.438 nan 8.230 nan 0.000 0.439 211 R N -2.571 118.111 120.500 0.303 0.000 2.389 211 R HA -0.085 4.257 4.340 0.003 0.000 0.210 211 R C 0.318 176.622 176.300 0.006 0.000 1.157 211 R CA 0.825 57.004 56.100 0.132 0.000 1.169 211 R CB -0.594 29.732 30.300 0.042 0.000 1.004 211 R HN 0.430 nan 8.270 nan 0.000 0.482 212 W N -0.739 120.608 121.300 0.079 0.000 4.977 212 W HA 0.450 5.112 4.660 0.003 0.000 0.185 212 W C 0.650 177.228 176.519 0.098 0.000 1.003 212 W CA 0.625 58.020 57.345 0.084 0.000 1.997 212 W CB 0.203 29.718 29.460 0.091 0.000 0.712 212 W HN 0.200 nan 8.180 nan 0.000 1.014 234 L N 3.043 124.062 121.223 -0.340 0.000 2.343 234 L HA 0.573 4.915 4.340 0.003 0.000 0.275 234 L C -0.259 176.212 176.870 -0.664 0.000 1.056 234 L CA -0.395 54.272 54.840 -0.289 0.000 0.804 234 L CB 0.946 43.000 42.059 -0.009 0.000 1.203 234 L HN 0.508 nan 8.230 nan 0.000 0.440 235 H N 1.334 120.346 119.070 -0.096 0.000 2.488 235 H HA 0.268 4.825 4.556 0.003 0.000 0.237 235 H C -2.139 172.822 175.328 -0.611 0.000 1.395 235 H CA -1.426 54.474 56.048 -0.247 0.000 1.491 235 H CB 0.553 30.246 29.762 -0.115 0.000 1.567 235 H HN 0.383 nan 8.280 nan 0.000 0.508 236 P HA -0.225 nan 4.420 nan 0.000 0.217 236 P C 1.404 178.233 177.300 -0.784 0.000 1.148 236 P CA 1.558 63.738 63.100 -1.533 0.000 0.834 236 P CB 0.316 31.411 31.700 -1.008 0.000 0.783 237 D N 0.176 120.341 120.400 -0.392 0.000 2.378 237 D HA -0.140 4.502 4.640 0.003 0.000 0.227 237 D C 1.277 177.529 176.300 -0.080 0.000 1.012 237 D CA 0.841 54.735 54.000 -0.177 0.000 0.905 237 D CB -0.331 40.398 40.800 -0.118 0.000 0.895 237 D HN 0.309 nan 8.370 nan 0.000 0.532 238 K N -1.399 118.957 120.400 -0.074 0.000 2.335 238 K HA 0.061 4.383 4.320 0.003 0.000 0.195 238 K C 0.426 177.171 176.600 0.241 0.000 1.058 238 K CA -0.482 55.851 56.287 0.078 0.000 0.988 238 K CB -0.455 32.110 32.500 0.108 0.000 0.880 238 K HN -0.144 nan 8.250 nan 0.000 0.513 239 W N 4.940 126.281 121.300 0.069 0.000 2.009 239 W HA 0.027 4.690 4.660 0.004 0.000 0.518 239 W C -0.262 176.298 176.519 0.069 0.000 0.805 239 W CA -0.051 57.341 57.345 0.079 0.000 2.048 239 W CB -1.644 27.860 29.460 0.074 0.000 1.594 239 W HN 0.102 nan 8.180 nan 0.000 0.265 240 T N -1.283 113.428 114.554 0.263 0.000 2.863 240 T HA 0.332 4.684 4.350 0.003 0.000 0.299 240 T C 0.112 174.904 174.700 0.154 0.000 0.973 240 T CA -0.772 61.431 62.100 0.173 0.000 0.994 240 T CB 0.519 69.461 68.868 0.124 0.000 0.961 240 T HN -0.041 nan 8.240 nan 0.000 0.552 241 V N 5.330 125.339 119.914 0.159 0.000 2.441 241 V HA 0.009 4.131 4.120 0.003 0.000 0.279 241 V C 1.017 177.178 176.094 0.112 0.000 0.990 241 V CA 0.225 62.603 62.300 0.131 0.000 1.116 241 V CB -0.583 31.332 31.823 0.154 0.000 0.977 241 V HN 0.833 nan 8.190 nan 0.000 0.470 242 Q N 7.006 126.858 119.800 0.086 0.000 2.317 242 Q HA 0.407 4.750 4.340 0.003 0.000 0.229 242 Q C -2.031 174.020 176.000 0.085 0.000 0.984 242 Q CA -1.380 54.469 55.803 0.076 0.000 0.911 242 Q CB 1.530 30.300 28.738 0.053 0.000 1.217 242 Q HN 0.525 nan 8.270 nan 0.000 0.501 243 P HA 0.323 nan 4.420 nan 0.000 0.281 243 P C -0.725 176.576 177.300 0.003 0.000 1.281 243 P CA -0.491 62.647 63.100 0.062 0.000 0.811 243 P CB 1.065 32.791 31.700 0.044 0.000 1.154 244 I N 0.792 121.344 120.570 -0.029 0.000 2.385 244 I HA 0.236 4.408 4.170 0.003 0.000 0.294 244 I C 0.312 176.333 176.117 -0.160 0.000 0.988 244 I CA -0.640 60.542 61.300 -0.197 0.000 1.265 244 I CB 1.314 39.111 38.000 -0.338 0.000 1.388 244 I HN 0.163 nan 8.210 nan 0.000 0.480 245 V N 5.487 125.288 119.914 -0.189 0.000 2.531 245 V HA 0.566 4.688 4.120 0.003 0.000 0.301 245 V C -0.430 175.598 176.094 -0.110 0.000 1.034 245 V CA -0.867 61.366 62.300 -0.111 0.000 0.865 245 V CB 1.610 33.390 31.823 -0.072 0.000 0.995 245 V HN 0.472 nan 8.190 nan 0.000 0.424 246 L N 6.050 127.247 121.223 -0.045 0.000 2.395 246 L HA 0.515 4.857 4.340 0.003 0.000 0.269 246 L C -1.658 175.242 176.870 0.049 0.000 1.133 246 L CA -1.562 53.289 54.840 0.018 0.000 0.812 246 L CB 1.283 43.391 42.059 0.081 0.000 1.125 246 L HN 0.528 nan 8.230 nan 0.000 0.452 247 P HA 0.136 nan 4.420 nan 0.000 0.271 247 P C -1.085 176.251 177.300 0.060 0.000 1.218 247 P CA -0.203 62.904 63.100 0.011 0.000 0.780 247 P CB 1.040 32.718 31.700 -0.037 0.000 0.901 248 E N 1.473 121.631 120.200 -0.071 0.000 2.248 248 E HA 0.439 4.792 4.350 0.003 0.000 0.267 248 E C -0.547 175.874 176.600 -0.298 0.000 0.877 248 E CA -0.724 55.652 56.400 -0.040 0.000 0.759 248 E CB 1.925 31.649 29.700 0.040 0.000 1.182 248 E HN 0.348 nan 8.360 nan 0.000 0.418 249 K N 1.330 121.462 120.400 -0.445 0.000 2.469 249 K HA 0.293 4.615 4.320 0.003 0.000 0.268 249 K C -0.355 176.086 176.600 -0.265 0.000 1.027 249 K CA -0.880 55.092 56.287 -0.525 0.000 0.893 249 K CB 1.263 33.160 32.500 -1.006 0.000 1.460 249 K HN 0.247 nan 8.250 nan 0.000 0.449 250 D N 0.554 120.834 120.400 -0.200 0.000 2.087 250 D HA -0.000 4.642 4.640 0.003 0.000 0.201 250 D C 0.013 176.307 176.300 -0.009 0.000 0.980 250 D CA 1.388 55.349 54.000 -0.065 0.000 0.849 250 D CB 0.176 40.940 40.800 -0.060 0.000 1.001 250 D HN 0.234 nan 8.370 nan 0.000 0.452 251 S N -0.762 114.899 115.700 -0.064 0.000 2.513 251 S HA 0.451 4.923 4.470 0.003 0.000 0.299 251 S C -1.236 173.357 174.600 -0.012 0.000 1.087 251 S CA -0.742 57.494 58.200 0.060 0.000 1.012 251 S CB 1.436 64.666 63.200 0.051 0.000 1.044 251 S HN 0.098 nan 8.310 nan 0.000 0.485 252 W N 1.805 123.103 121.300 -0.003 0.000 2.573 252 W HA 0.505 5.167 4.660 0.003 0.000 0.326 252 W C 0.720 177.238 176.519 -0.002 0.000 1.049 252 W CA -0.729 56.615 57.345 -0.003 0.000 1.220 252 W CB 0.665 30.124 29.460 -0.001 0.000 1.373 252 W HN 0.644 nan 8.180 nan 0.000 0.507 253 T N -2.032 112.648 114.554 0.210 0.000 2.881 253 T HA 0.280 4.632 4.350 0.003 0.000 0.278 253 T C 0.903 175.682 174.700 0.132 0.000 0.982 253 T CA -0.742 61.435 62.100 0.128 0.000 0.989 253 T CB 1.075 69.986 68.868 0.071 0.000 1.058 253 T HN 0.224 nan 8.240 nan 0.000 0.529 254 V N 1.460 121.424 119.914 0.083 0.000 2.332 254 V HA -0.206 3.916 4.120 0.003 0.000 0.248 254 V C 2.853 178.988 176.094 0.069 0.000 1.055 254 V CA 2.247 64.585 62.300 0.063 0.000 1.038 254 V CB -1.169 30.678 31.823 0.041 0.000 0.651 254 V HN 0.998 nan 8.190 nan 0.000 0.450 255 N N -0.101 118.639 118.700 0.066 0.000 2.106 255 N HA -0.200 4.542 4.740 0.003 0.000 0.188 255 N C 1.574 177.138 175.510 0.091 0.000 1.029 255 N CA 1.613 54.700 53.050 0.062 0.000 0.848 255 N CB -0.069 38.444 38.487 0.044 0.000 1.007 255 N HN 0.428 nan 8.380 nan 0.000 0.423 256 D N 1.263 121.737 120.400 0.123 0.000 2.127 256 D HA -0.174 4.468 4.640 0.003 0.000 0.190 256 D C 2.069 178.524 176.300 0.259 0.000 1.000 256 D CA 1.093 55.206 54.000 0.190 0.000 0.839 256 D CB -0.450 40.507 40.800 0.261 0.000 0.955 256 D HN 0.389 nan 8.370 nan 0.000 0.446 257 I N 0.648 121.363 120.570 0.242 0.000 2.163 257 I HA -0.306 3.866 4.170 0.003 0.000 0.243 257 I C 2.528 178.695 176.117 0.083 0.000 1.085 257 I CA 1.151 62.531 61.300 0.133 0.000 1.347 257 I CB -0.346 37.678 38.000 0.040 0.000 1.044 257 I HN 0.050 nan 8.210 nan 0.000 0.408 258 Q N 0.818 120.661 119.800 0.072 0.000 2.077 258 Q HA -0.245 4.097 4.340 0.003 0.000 0.206 258 Q C 2.254 178.293 176.000 0.065 0.000 0.989 258 Q CA 1.573 57.408 55.803 0.053 0.000 0.853 258 Q CB -0.184 28.581 28.738 0.045 0.000 0.907 258 Q HN 0.500 nan 8.270 nan 0.000 0.418 259 K N 0.409 120.858 120.400 0.082 0.000 2.026 259 K HA -0.172 4.151 4.320 0.003 0.000 0.208 259 K C 2.182 178.847 176.600 0.108 0.000 1.048 259 K CA 1.055 57.392 56.287 0.083 0.000 0.929 259 K CB -0.351 32.196 32.500 0.079 0.000 0.713 259 K HN 0.119 nan 8.250 nan 0.000 0.439 260 L N 1.459 122.764 121.223 0.137 0.000 2.012 260 L HA -0.180 4.163 4.340 0.003 0.000 0.210 260 L C 2.182 179.120 176.870 0.113 0.000 1.073 260 L CA 1.458 56.389 54.840 0.151 0.000 0.748 260 L CB -0.497 41.665 42.059 0.171 0.000 0.891 260 L HN -0.108 nan 8.230 nan 0.000 0.431 261 V N 0.453 120.408 119.914 0.069 0.000 2.231 261 V HA -0.307 3.815 4.120 0.003 0.000 0.248 261 V C 2.644 178.778 176.094 0.067 0.000 1.054 261 V CA 2.094 64.421 62.300 0.045 0.000 1.015 261 V CB -1.649 30.186 31.823 0.020 0.000 0.638 261 V HN 0.693 nan 8.190 nan 0.000 0.444 262 G N -0.424 108.420 108.800 0.074 0.000 2.529 262 G HA2 -0.346 3.616 3.960 0.003 0.000 0.219 262 G HA3 -0.346 3.616 3.960 0.003 0.000 0.219 262 G C 1.614 176.593 174.900 0.130 0.000 1.177 262 G CA 1.439 46.589 45.100 0.084 0.000 0.773 262 G HN 0.504 nan 8.290 nan 0.000 0.573 263 K N -0.061 120.441 120.400 0.170 0.000 2.009 263 K HA -0.008 4.314 4.320 0.003 0.000 0.210 263 K C 2.585 179.350 176.600 0.274 0.000 1.049 263 K CA 1.227 57.692 56.287 0.297 0.000 0.929 263 K CB -0.419 32.304 32.500 0.372 0.000 0.714 263 K HN 0.282 nan 8.250 nan 0.000 0.440 264 L N 1.045 122.397 121.223 0.214 0.000 1.989 264 L HA -0.265 4.077 4.340 0.003 0.000 0.211 264 L C 2.398 179.262 176.870 -0.010 0.000 1.071 264 L CA 1.531 56.438 54.840 0.112 0.000 0.749 264 L CB -0.716 41.397 42.059 0.089 0.000 0.890 264 L HN 0.300 nan 8.230 nan 0.000 0.431 265 N N -0.442 118.267 118.700 0.016 0.000 2.060 265 N HA -0.308 4.434 4.740 0.003 0.000 0.195 265 N C 1.662 177.130 175.510 -0.070 0.000 1.028 265 N CA 2.003 55.038 53.050 -0.026 0.000 0.861 265 N CB -0.430 38.065 38.487 0.013 0.000 1.029 265 N HN 0.391 nan 8.380 nan 0.000 0.428 266 W N 1.038 122.214 121.300 -0.206 0.000 2.354 266 W HA -0.008 4.654 4.660 0.004 0.000 0.315 266 W C 2.370 178.597 176.519 -0.487 0.000 1.206 266 W CA 2.458 59.630 57.345 -0.288 0.000 1.290 266 W CB -0.943 28.372 29.460 -0.242 0.000 1.152 266 W HN 0.181 nan 8.180 nan 0.000 0.489 267 A N 0.218 122.718 122.820 -0.533 0.000 2.139 267 A HA -0.259 4.063 4.320 0.003 0.000 0.221 267 A C 1.994 179.207 177.584 -0.617 0.000 1.159 267 A CA 2.379 53.831 52.037 -0.975 0.000 0.662 267 A CB -1.511 16.756 19.000 -1.220 0.000 0.796 267 A HN 0.458 nan 8.150 nan 0.000 0.463 268 S N -0.794 114.633 115.700 -0.455 0.000 2.507 268 S HA -0.179 4.293 4.470 0.003 0.000 0.235 268 S C 1.620 175.928 174.600 -0.487 0.000 0.988 268 S CA 1.155 59.152 58.200 -0.339 0.000 0.944 268 S CB -0.402 62.651 63.200 -0.244 0.000 0.762 268 S HN 0.725 nan 8.310 nan 0.000 0.526 269 Q N 0.143 119.469 119.800 -0.790 0.000 2.297 269 Q HA 0.202 4.544 4.340 0.003 0.000 0.204 269 Q C 1.732 177.148 176.000 -0.973 0.000 0.962 269 Q CA 1.107 56.290 55.803 -1.033 0.000 0.879 269 Q CB -0.175 27.544 28.738 -1.698 0.000 0.947 269 Q HN 0.670 nan 8.270 nan 0.000 0.462 270 I N -1.678 118.409 120.570 -0.806 0.000 2.947 270 I HA -0.058 4.114 4.170 0.003 0.000 0.263 270 I C -0.103 175.627 176.117 -0.645 0.000 1.130 270 I CA 0.321 61.213 61.300 -0.679 0.000 1.448 270 I CB 0.517 38.113 38.000 -0.673 0.000 1.222 270 I HN 0.005 nan 8.210 nan 0.000 0.453 271 Y N 1.217 121.348 120.300 -0.283 0.000 2.721 271 Y HA 0.319 4.870 4.550 0.003 0.000 0.328 271 Y C -1.971 173.805 175.900 -0.207 0.000 1.003 271 Y CA -2.350 55.631 58.100 -0.199 0.000 1.275 271 Y CB 0.276 38.656 38.460 -0.134 0.000 1.097 271 Y HN -0.071 nan 8.280 nan 0.000 0.514 272 P HA -0.099 nan 4.420 nan 0.000 0.225 272 P C 1.552 178.813 177.300 -0.065 0.000 1.148 272 P CA 1.232 64.265 63.100 -0.112 0.000 0.779 272 P CB 0.419 32.045 31.700 -0.123 0.000 0.780 273 G N -0.898 107.887 108.800 -0.025 0.000 2.744 273 G HA2 -0.039 3.923 3.960 0.003 0.000 0.211 273 G HA3 -0.039 3.923 3.960 0.003 0.000 0.211 273 G C 0.593 175.474 174.900 -0.032 0.000 1.143 273 G CA -0.127 44.958 45.100 -0.025 0.000 0.788 273 G HN 0.241 nan 8.290 nan 0.000 0.534 274 I N 0.745 121.297 120.570 -0.030 0.000 2.556 274 I HA 0.213 4.385 4.170 0.003 0.000 0.284 274 I C -0.113 175.973 176.117 -0.051 0.000 1.114 274 I CA 0.353 61.629 61.300 -0.040 0.000 1.418 274 I CB 1.034 39.014 38.000 -0.034 0.000 1.394 274 I HN -0.041 nan 8.210 nan 0.000 0.552 275 K N 4.829 125.202 120.400 -0.046 0.000 2.468 275 K HA 0.366 4.688 4.320 0.003 0.000 0.252 275 K C -0.082 176.492 176.600 -0.045 0.000 0.932 275 K CA -0.561 55.697 56.287 -0.047 0.000 0.794 275 K CB 2.704 35.177 32.500 -0.045 0.000 1.241 275 K HN 0.475 nan 8.250 nan 0.000 0.428 276 V N -0.037 119.851 119.914 -0.044 0.000 3.176 276 V HA 0.225 4.347 4.120 0.003 0.000 0.332 276 V C 1.357 177.425 176.094 -0.044 0.000 1.414 276 V CA -0.058 62.217 62.300 -0.042 0.000 1.133 276 V CB -0.001 31.804 31.823 -0.031 0.000 1.088 276 V HN 0.701 nan 8.190 nan 0.000 0.473 277 R N 0.267 120.741 120.500 -0.043 0.000 2.103 277 R HA -0.132 4.210 4.340 0.003 0.000 0.234 277 R C 2.334 178.608 176.300 -0.043 0.000 1.132 277 R CA 2.500 58.576 56.100 -0.040 0.000 0.925 277 R CB -0.256 30.021 30.300 -0.038 0.000 0.842 277 R HN 0.531 nan 8.270 nan 0.000 0.430 278 Q N 0.460 120.231 119.800 -0.049 0.000 2.181 278 Q HA -0.142 4.200 4.340 0.003 0.000 0.205 278 Q C 2.217 178.177 176.000 -0.067 0.000 0.980 278 Q CA 1.283 57.053 55.803 -0.056 0.000 0.862 278 Q CB -0.233 28.468 28.738 -0.060 0.000 0.905 278 Q HN 0.441 nan 8.270 nan 0.000 0.429 279 L N -0.934 120.243 121.223 -0.076 0.000 2.068 279 L HA -0.096 4.247 4.340 0.003 0.000 0.204 279 L C 2.217 179.051 176.870 -0.061 0.000 1.076 279 L CA 0.558 55.345 54.840 -0.089 0.000 0.753 279 L CB -0.439 41.559 42.059 -0.101 0.000 0.910 279 L HN 0.156 nan 8.230 nan 0.000 0.439 280 C N 0.256 119.529 119.300 -0.045 0.000 2.479 280 C HA -0.071 4.391 4.460 0.003 0.000 0.292 280 C C 2.436 177.409 174.990 -0.028 0.000 1.497 280 C CA 0.719 59.719 59.018 -0.031 0.000 1.714 280 C CB -1.405 26.319 27.740 -0.026 0.000 1.610 280 C HN 0.388 nan 8.230 nan 0.000 0.589 281 K N -0.222 120.157 120.400 -0.035 0.000 2.262 281 K HA 0.175 4.497 4.320 0.003 0.000 0.200 281 K C 1.607 178.189 176.600 -0.029 0.000 1.058 281 K CA 0.473 56.742 56.287 -0.030 0.000 0.974 281 K CB -0.113 32.367 32.500 -0.033 0.000 0.910 281 K HN 0.329 nan 8.250 nan 0.000 0.484 282 L N 1.242 122.441 121.223 -0.040 0.000 2.349 282 L HA -0.141 4.201 4.340 0.003 0.000 0.220 282 L C 1.169 178.025 176.870 -0.023 0.000 1.130 282 L CA 0.511 55.328 54.840 -0.037 0.000 0.791 282 L CB -0.123 41.900 42.059 -0.060 0.000 0.918 282 L HN 0.091 nan 8.230 nan 0.000 0.444 283 L N -0.107 121.104 121.223 -0.021 0.000 2.688 283 L HA 0.128 4.470 4.340 0.003 0.000 0.234 283 L C 0.919 177.785 176.870 -0.007 0.000 1.192 283 L CA 0.567 55.401 54.840 -0.009 0.000 0.984 283 L CB -0.967 41.088 42.059 -0.008 0.000 1.232 283 L HN 0.132 nan 8.230 nan 0.000 0.465 284 R N 0.365 120.860 120.500 -0.009 0.000 2.221 284 R HA 0.537 4.879 4.340 0.003 0.000 0.327 284 R C -0.057 176.241 176.300 -0.003 0.000 1.033 284 R CA 0.468 56.563 56.100 -0.007 0.000 0.887 284 R CB 0.486 30.780 30.300 -0.010 0.000 1.057 284 R HN 0.261 nan 8.270 nan 0.000 0.455 285 G N 1.792 110.591 108.800 -0.001 0.000 2.484 285 G HA2 -0.177 3.785 3.960 0.003 0.000 0.685 285 G HA3 -0.177 3.785 3.960 0.003 0.000 0.685 285 G C -0.432 174.470 174.900 0.003 0.000 1.294 285 G CA -0.378 44.722 45.100 0.001 0.000 0.879 285 G HN 0.622 nan 8.290 nan 0.000 0.646 286 T N -0.849 113.707 114.554 0.004 0.000 3.629 286 T HA 0.552 4.905 4.350 0.003 0.000 0.317 286 T C 0.580 175.284 174.700 0.007 0.000 1.690 286 T CA -0.097 62.006 62.100 0.006 0.000 1.276 286 T CB -0.004 68.867 68.868 0.005 0.000 1.205 286 T HN 0.803 nan 8.240 nan 0.000 0.824 287 K N 0.849 121.254 120.400 0.009 0.000 2.090 287 K HA 0.725 5.047 4.320 0.003 0.000 0.249 287 K C 0.166 176.773 176.600 0.013 0.000 0.995 287 K CA -0.973 55.321 56.287 0.011 0.000 0.914 287 K CB 0.857 33.364 32.500 0.012 0.000 1.057 287 K HN 0.286 nan 8.250 nan 0.000 0.462 288 A N 1.717 124.545 122.820 0.013 0.000 2.520 288 A HA 0.016 4.338 4.320 0.003 0.000 0.245 288 A C 1.037 178.632 177.584 0.019 0.000 1.072 288 A CA -0.476 51.570 52.037 0.014 0.000 0.761 288 A CB -0.083 18.924 19.000 0.013 0.000 1.004 288 A HN 0.720 nan 8.150 nan 0.000 0.499 289 L N 2.828 124.062 121.223 0.018 0.000 2.189 289 L HA -0.166 4.176 4.340 0.003 0.000 0.214 289 L C 2.685 179.571 176.870 0.027 0.000 1.097 289 L CA 2.848 57.702 54.840 0.023 0.000 0.764 289 L CB -0.563 41.508 42.059 0.019 0.000 0.900 289 L HN 0.938 nan 8.230 nan 0.000 0.436 290 T N -4.449 110.118 114.554 0.022 0.000 3.057 290 T HA 0.001 4.353 4.350 0.003 0.000 0.254 290 T C 0.927 175.642 174.700 0.025 0.000 1.094 290 T CA -0.290 61.823 62.100 0.021 0.000 1.088 290 T CB -0.237 68.638 68.868 0.013 0.000 0.934 290 T HN 0.349 nan 8.240 nan 0.000 0.497 291 E N 1.214 121.429 120.200 0.026 0.000 2.418 291 E HA 0.225 4.577 4.350 0.003 0.000 0.261 291 E C -0.928 175.697 176.600 0.041 0.000 1.070 291 E CA -0.305 56.112 56.400 0.028 0.000 0.931 291 E CB 0.669 30.384 29.700 0.023 0.000 0.954 291 E HN 0.102 nan 8.360 nan 0.000 0.439 292 V N 5.068 125.008 119.914 0.043 0.000 2.472 292 V HA 0.281 4.403 4.120 0.003 0.000 0.290 292 V C -0.023 176.106 176.094 0.058 0.000 1.037 292 V CA -0.706 61.632 62.300 0.063 0.000 0.908 292 V CB 1.314 33.173 31.823 0.060 0.000 0.985 292 V HN 0.481 nan 8.190 nan 0.000 0.454 293 I N 5.982 126.596 120.570 0.073 0.000 2.474 293 I HA 0.494 4.666 4.170 0.003 0.000 0.294 293 I C -2.342 173.803 176.117 0.048 0.000 1.005 293 I CA -2.562 58.765 61.300 0.046 0.000 1.113 293 I CB 1.839 39.856 38.000 0.028 0.000 1.289 293 I HN 0.453 nan 8.210 nan 0.000 0.436 294 P HA 0.366 nan 4.420 nan 0.000 0.292 294 P C -0.761 176.527 177.300 -0.021 0.000 1.287 294 P CA -0.511 62.601 63.100 0.020 0.000 0.800 294 P CB 1.334 33.044 31.700 0.017 0.000 0.945 295 L N 3.407 124.604 121.223 -0.045 0.000 2.418 295 L HA 0.129 4.471 4.340 0.003 0.000 0.274 295 L C 1.649 178.478 176.870 -0.068 0.000 1.135 295 L CA -0.192 54.585 54.840 -0.105 0.000 0.870 295 L CB 0.062 42.014 42.059 -0.178 0.000 1.154 295 L HN 0.500 nan 8.230 nan 0.000 0.462 296 T N -1.019 113.494 114.554 -0.069 0.000 2.855 296 T HA 0.025 4.377 4.350 0.003 0.000 0.314 296 T C 1.114 175.783 174.700 -0.052 0.000 1.077 296 T CA -0.699 61.372 62.100 -0.049 0.000 1.095 296 T CB 1.129 69.968 68.868 -0.047 0.000 0.987 296 T HN 0.544 nan 8.240 nan 0.000 0.546 297 E N 1.352 121.530 120.200 -0.036 0.000 2.118 297 E HA -0.155 4.197 4.350 0.003 0.000 0.195 297 E C 1.994 178.569 176.600 -0.041 0.000 0.992 297 E CA 1.531 57.911 56.400 -0.033 0.000 0.804 297 E CB -0.152 29.534 29.700 -0.022 0.000 0.741 297 E HN 0.794 nan 8.360 nan 0.000 0.458 298 E N 1.123 121.298 120.200 -0.042 0.000 2.023 298 E HA -0.149 4.203 4.350 0.003 0.000 0.196 298 E C 2.010 178.574 176.600 -0.060 0.000 1.003 298 E CA 1.439 57.812 56.400 -0.045 0.000 0.809 298 E CB -0.455 29.221 29.700 -0.041 0.000 0.755 298 E HN 0.270 nan 8.360 nan 0.000 0.449 299 A N 0.667 123.442 122.820 -0.076 0.000 2.076 299 A HA -0.268 4.054 4.320 0.003 0.000 0.220 299 A C 1.973 179.484 177.584 -0.122 0.000 1.160 299 A CA 1.739 53.713 52.037 -0.106 0.000 0.653 299 A CB -0.450 18.471 19.000 -0.133 0.000 0.801 299 A HN 0.224 nan 8.150 nan 0.000 0.455 300 E N -1.076 119.065 120.200 -0.099 0.000 2.076 300 E HA -0.083 4.269 4.350 0.003 0.000 0.190 300 E C 1.939 178.503 176.600 -0.060 0.000 0.979 300 E CA 0.879 57.227 56.400 -0.087 0.000 0.807 300 E CB -0.158 29.506 29.700 -0.060 0.000 0.761 300 E HN 0.528 nan 8.360 nan 0.000 0.454 301 L N 1.811 123.005 121.223 -0.048 0.000 1.994 301 L HA -0.215 4.127 4.340 0.003 0.000 0.208 301 L C 2.227 179.072 176.870 -0.043 0.000 1.071 301 L CA 2.077 56.895 54.840 -0.037 0.000 0.745 301 L CB -0.537 41.503 42.059 -0.031 0.000 0.892 301 L HN 0.115 nan 8.230 nan 0.000 0.431 302 E N -0.377 119.792 120.200 -0.052 0.000 2.065 302 E HA -0.308 4.044 4.350 0.003 0.000 0.201 302 E C 2.308 178.873 176.600 -0.058 0.000 1.016 302 E CA 2.272 58.639 56.400 -0.055 0.000 0.818 302 E CB -0.457 29.205 29.700 -0.064 0.000 0.749 302 E HN 0.621 nan 8.360 nan 0.000 0.453 303 L N 0.252 121.429 121.223 -0.076 0.000 1.989 303 L HA -0.208 4.134 4.340 0.003 0.000 0.211 303 L C 2.611 179.457 176.870 -0.041 0.000 1.071 303 L CA 1.586 56.382 54.840 -0.073 0.000 0.749 303 L CB -0.480 41.507 42.059 -0.120 0.000 0.890 303 L HN 0.315 nan 8.230 nan 0.000 0.431 304 A N -0.758 122.041 122.820 -0.035 0.000 1.986 304 A HA -0.283 4.039 4.320 0.003 0.000 0.220 304 A C 2.075 179.644 177.584 -0.025 0.000 1.171 304 A CA 2.045 54.070 52.037 -0.020 0.000 0.640 304 A CB -0.560 18.430 19.000 -0.016 0.000 0.811 304 A HN 0.604 nan 8.150 nan 0.000 0.451 305 E N -0.535 119.646 120.200 -0.032 0.000 2.152 305 E HA -0.119 4.234 4.350 0.003 0.000 0.192 305 E C 1.528 178.099 176.600 -0.048 0.000 0.983 305 E CA 0.740 57.118 56.400 -0.036 0.000 0.818 305 E CB -0.102 29.577 29.700 -0.035 0.000 0.758 305 E HN 0.599 nan 8.360 nan 0.000 0.467 306 N N 0.838 119.510 118.700 -0.046 0.000 2.171 306 N HA -0.072 4.670 4.740 0.003 0.000 0.184 306 N C 1.670 177.140 175.510 -0.065 0.000 1.021 306 N CA 0.663 53.681 53.050 -0.054 0.000 0.854 306 N CB -0.148 38.324 38.487 -0.025 0.000 0.994 306 N HN 0.116 nan 8.380 nan 0.000 0.426 307 R N 0.996 121.473 120.500 -0.038 0.000 2.127 307 R HA -0.068 4.274 4.340 0.003 0.000 0.238 307 R C 1.657 177.922 176.300 -0.058 0.000 1.134 307 R CA 0.862 56.942 56.100 -0.034 0.000 0.975 307 R CB 0.018 30.313 30.300 -0.009 0.000 0.865 307 R HN 0.261 nan 8.270 nan 0.000 0.447 308 E N 0.727 120.890 120.200 -0.061 0.000 2.046 308 E HA -0.095 4.257 4.350 0.003 0.000 0.190 308 E C 2.101 178.634 176.600 -0.112 0.000 0.982 308 E CA 0.926 57.289 56.400 -0.062 0.000 0.800 308 E CB -0.091 29.584 29.700 -0.041 0.000 0.756 308 E HN 0.349 nan 8.360 nan 0.000 0.449 309 I N 1.128 121.598 120.570 -0.167 0.000 2.208 309 I HA -0.271 3.901 4.170 0.003 0.000 0.245 309 I C 2.226 177.997 176.117 -0.576 0.000 1.097 309 I CA 1.034 62.152 61.300 -0.304 0.000 1.363 309 I CB -0.387 37.436 38.000 -0.295 0.000 1.051 309 I HN 0.031 nan 8.210 nan 0.000 0.413 310 L N 0.424 121.357 121.223 -0.484 0.000 2.622 310 L HA -0.084 4.258 4.340 0.003 0.000 0.233 310 L C 2.244 179.013 176.870 -0.168 0.000 1.156 310 L CA 0.618 55.205 54.840 -0.421 0.000 0.866 310 L CB -0.604 41.363 42.059 -0.153 0.000 0.980 310 L HN 0.188 nan 8.230 nan 0.000 0.448 311 K N 0.406 120.731 120.400 -0.125 0.000 2.283 311 K HA -0.011 4.311 4.320 0.003 0.000 0.202 311 K C 0.047 176.659 176.600 0.020 0.000 1.048 311 K CA 0.858 57.124 56.287 -0.034 0.000 0.948 311 K CB 0.295 32.782 32.500 -0.022 0.000 0.742 311 K HN 0.389 nan 8.250 nan 0.000 0.458 312 E N -0.406 119.818 120.200 0.039 0.000 2.366 312 E HA 0.249 4.601 4.350 0.003 0.000 0.278 312 E C -2.737 173.996 176.600 0.223 0.000 0.923 312 E CA -2.295 54.179 56.400 0.124 0.000 0.761 312 E CB 2.021 31.800 29.700 0.132 0.000 1.231 312 E HN -0.168 nan 8.360 nan 0.000 0.443 313 P HA -0.078 nan 4.420 nan 0.000 0.265 313 P C -0.483 176.958 177.300 0.234 0.000 1.187 313 P CA -0.077 63.176 63.100 0.254 0.000 0.766 313 P CB 0.413 32.230 31.700 0.194 0.000 0.820 314 V N 5.004 124.995 119.914 0.127 0.000 2.763 314 V HA -0.047 4.075 4.120 0.003 0.000 0.306 314 V C 0.463 176.577 176.094 0.034 0.000 1.059 314 V CA 0.206 62.481 62.300 -0.040 0.000 1.138 314 V CB -0.372 31.245 31.823 -0.343 0.000 0.940 314 V HN 0.518 nan 8.190 nan 0.000 0.489 315 H N 4.599 123.658 119.070 -0.018 0.000 2.836 315 H HA 0.374 4.933 4.556 0.004 0.000 0.368 315 H C 1.384 176.611 175.328 -0.169 0.000 1.164 315 H CA 0.078 56.090 56.048 -0.059 0.000 1.425 315 H CB 0.505 30.258 29.762 -0.016 0.000 1.414 315 H HN 1.123 nan 8.280 nan 0.000 0.614 316 G N 0.859 109.556 108.800 -0.171 0.000 2.168 316 G HA2 -0.297 3.665 3.960 0.003 0.000 0.263 316 G HA3 -0.297 3.665 3.960 0.003 0.000 0.263 316 G C 0.078 174.532 174.900 -0.745 0.000 0.977 316 G CA 0.306 45.105 45.100 -0.500 0.000 0.659 316 G HN 0.474 nan 8.290 nan 0.000 0.533 317 V N 1.336 120.922 119.914 -0.547 0.000 2.389 317 V HA 0.544 4.666 4.120 0.003 0.000 0.264 317 V C -0.185 175.722 176.094 -0.310 0.000 1.049 317 V CA -0.349 61.761 62.300 -0.318 0.000 0.932 317 V CB 0.153 31.919 31.823 -0.094 0.000 1.011 317 V HN 0.241 nan 8.190 nan 0.000 0.475 318 Y N 3.593 123.948 120.300 0.093 0.000 2.425 318 Y HA 0.412 4.964 4.550 0.004 0.000 0.344 318 Y C -0.231 175.747 175.900 0.129 0.000 0.969 318 Y CA -1.870 56.305 58.100 0.124 0.000 1.052 318 Y CB 1.240 39.759 38.460 0.098 0.000 1.215 318 Y HN 0.642 nan 8.280 nan 0.000 0.451 319 Y N 3.492 123.918 120.300 0.209 0.000 2.544 319 Y HA 0.167 4.719 4.550 0.003 0.000 0.330 319 Y C -0.044 175.889 175.900 0.054 0.000 1.136 319 Y CA -0.085 58.052 58.100 0.062 0.000 1.417 319 Y CB 0.406 38.905 38.460 0.064 0.000 1.229 319 Y HN 0.593 nan 8.280 nan 0.000 0.532 320 D N 8.162 128.285 120.400 -0.460 0.000 2.280 320 D HA 0.239 4.881 4.640 0.003 0.000 0.236 320 D C -2.173 173.735 176.300 -0.653 0.000 1.082 320 D CA -2.219 51.576 54.000 -0.341 0.000 0.834 320 D CB 2.211 42.876 40.800 -0.225 0.000 1.100 320 D HN 0.384 nan 8.370 nan 0.000 0.486 321 P HA -0.008 nan 4.420 nan 0.000 0.231 321 P C 0.545 177.816 177.300 -0.049 0.000 1.168 321 P CA 0.498 63.572 63.100 -0.044 0.000 0.779 321 P CB 0.237 32.059 31.700 0.203 0.000 0.844 322 S N -1.540 114.120 115.700 -0.067 0.000 2.519 322 S HA 0.343 4.815 4.470 0.003 0.000 0.245 322 S C 0.191 174.741 174.600 -0.083 0.000 1.152 322 S CA -0.405 57.781 58.200 -0.024 0.000 1.175 322 S CB -0.639 62.566 63.200 0.008 0.000 0.829 322 S HN -0.052 nan 8.310 nan 0.000 0.472 323 K N 0.559 120.865 120.400 -0.158 0.000 2.546 323 K HA 0.282 4.604 4.320 0.003 0.000 0.264 323 K C -1.774 174.700 176.600 -0.210 0.000 0.937 323 K CA -0.559 55.623 56.287 -0.175 0.000 0.833 323 K CB 1.403 33.781 32.500 -0.203 0.000 1.378 323 K HN 0.128 nan 8.250 nan 0.000 0.432 324 D N 2.141 122.440 120.400 -0.169 0.000 2.372 324 D HA 0.092 4.735 4.640 0.003 0.000 0.243 324 D C -0.520 175.632 176.300 -0.246 0.000 1.121 324 D CA -0.069 53.829 54.000 -0.170 0.000 0.898 324 D CB 0.986 41.704 40.800 -0.136 0.000 1.202 324 D HN 0.168 nan 8.370 nan 0.000 0.428 325 L N 3.142 124.218 121.223 -0.246 0.000 2.265 325 L HA 0.346 4.688 4.340 0.003 0.000 0.288 325 L C -0.244 176.394 176.870 -0.387 0.000 1.058 325 L CA -0.190 54.450 54.840 -0.333 0.000 0.809 325 L CB 0.691 42.593 42.059 -0.261 0.000 1.179 325 L HN 0.243 nan 8.230 nan 0.000 0.429 326 I N 3.951 124.188 120.570 -0.556 0.000 2.412 326 I HA 0.625 4.797 4.170 0.003 0.000 0.296 326 I C -0.085 175.576 176.117 -0.760 0.000 0.987 326 I CA -0.660 60.221 61.300 -0.699 0.000 1.180 326 I CB 1.827 39.230 38.000 -0.996 0.000 1.340 326 I HN 0.684 nan 8.210 nan 0.000 0.455 327 A N 5.455 127.850 122.820 -0.708 0.000 2.466 327 A HA 0.452 4.774 4.320 0.003 0.000 0.291 327 A C -0.618 176.687 177.584 -0.464 0.000 1.234 327 A CA -0.478 51.138 52.037 -0.701 0.000 0.752 327 A CB 0.738 18.964 19.000 -1.290 0.000 1.153 327 A HN 0.766 nan 8.150 nan 0.000 0.458 328 E N 2.824 122.907 120.200 -0.196 0.000 2.191 328 E HA 0.656 5.008 4.350 0.003 0.000 0.278 328 E C -1.004 175.629 176.600 0.056 0.000 0.972 328 E CA -0.392 55.995 56.400 -0.021 0.000 0.804 328 E CB 0.909 30.676 29.700 0.112 0.000 1.110 328 E HN 0.651 nan 8.360 nan 0.000 0.394 329 I N 2.851 123.483 120.570 0.103 0.000 2.740 329 I HA 0.318 4.490 4.170 0.003 0.000 0.303 329 I C -0.756 175.494 176.117 0.223 0.000 1.044 329 I CA -0.992 60.424 61.300 0.193 0.000 1.064 329 I CB 2.099 40.224 38.000 0.208 0.000 1.249 329 I HN 0.483 nan 8.210 nan 0.000 0.433 330 Q N 3.088 123.060 119.800 0.286 0.000 2.359 330 Q HA 0.356 4.698 4.340 0.003 0.000 0.274 330 Q C -0.957 175.188 176.000 0.241 0.000 1.074 330 Q CA -0.839 55.100 55.803 0.227 0.000 0.810 330 Q CB 2.628 31.451 28.738 0.141 0.000 1.342 330 Q HN 0.337 nan 8.270 nan 0.000 0.427 331 K N 2.195 122.608 120.400 0.022 0.000 2.250 331 K HA 0.134 4.457 4.320 0.003 0.000 0.280 331 K C 0.026 176.404 176.600 -0.369 0.000 1.098 331 K CA -0.110 55.856 56.287 -0.535 0.000 0.916 331 K CB 0.649 32.774 32.500 -0.626 0.000 1.209 331 K HN 0.561 nan 8.250 nan 0.000 0.461 332 Q N 2.322 121.906 119.800 -0.360 0.000 2.432 332 Q HA 0.069 4.411 4.340 0.003 0.000 0.205 332 Q C 0.672 176.532 176.000 -0.234 0.000 0.945 332 Q CA 0.798 56.480 55.803 -0.202 0.000 0.924 332 Q CB 0.390 29.061 28.738 -0.112 0.000 1.016 332 Q HN 0.999 nan 8.270 nan 0.000 0.503 333 G N 0.865 109.441 108.800 -0.374 0.000 2.707 333 G HA2 -0.202 3.760 3.960 0.003 0.000 0.686 333 G HA3 -0.202 3.760 3.960 0.003 0.000 0.686 333 G C -0.558 174.219 174.900 -0.205 0.000 1.315 333 G CA -0.355 44.584 45.100 -0.269 0.000 0.832 333 G HN 0.101 nan 8.290 nan 0.000 0.573 334 Q N -1.578 118.143 119.800 -0.132 0.000 2.475 334 Q HA -0.191 4.151 4.340 0.003 0.000 0.280 334 Q C 1.968 177.920 176.000 -0.081 0.000 1.234 334 Q CA 3.060 58.809 55.803 -0.089 0.000 0.873 334 Q CB -1.800 26.890 28.738 -0.080 0.000 1.256 334 Q HN 2.951 nan 8.270 nan 0.000 0.475 335 G N -1.463 107.299 108.800 -0.063 0.000 2.205 335 G HA2 -0.350 3.612 3.960 0.003 0.000 0.261 335 G HA3 -0.350 3.612 3.960 0.003 0.000 0.261 335 G C 0.112 175.046 174.900 0.056 0.000 0.980 335 G CA 0.699 45.827 45.100 0.047 0.000 0.632 335 G HN 0.364 nan 8.290 nan 0.000 0.533 336 Q N -0.772 118.954 119.800 -0.123 0.000 2.230 336 Q HA 0.695 5.037 4.340 0.003 0.000 0.248 336 Q C -0.553 175.292 176.000 -0.260 0.000 0.915 336 Q CA -0.089 55.677 55.803 -0.061 0.000 0.900 336 Q CB 0.791 29.498 28.738 -0.052 0.000 1.229 336 Q HN 0.448 nan 8.270 nan 0.000 0.439 337 W N -0.087 121.310 121.300 0.162 0.000 3.107 337 W HA 0.596 5.258 4.660 0.003 0.000 0.331 337 W C -0.720 175.930 176.519 0.219 0.000 1.204 337 W CA -0.731 56.738 57.345 0.207 0.000 1.184 337 W CB 1.262 30.901 29.460 0.299 0.000 1.421 337 W HN 0.580 nan 8.180 nan 0.000 0.544 338 T N -0.699 114.094 114.554 0.398 0.000 2.916 338 T HA 0.853 5.205 4.350 0.003 0.000 0.292 338 T C -1.308 173.561 174.700 0.282 0.000 1.055 338 T CA -0.816 61.440 62.100 0.261 0.000 1.009 338 T CB 2.134 71.073 68.868 0.118 0.000 1.118 338 T HN 0.586 nan 8.240 nan 0.000 0.497 339 Y N -0.870 119.443 120.300 0.022 0.000 2.597 339 Y HA 0.814 5.365 4.550 0.003 0.000 0.340 339 Y C -1.635 174.200 175.900 -0.108 0.000 1.097 339 Y CA -1.410 56.669 58.100 -0.036 0.000 1.037 339 Y CB 1.449 39.908 38.460 -0.001 0.000 1.305 339 Y HN 0.654 nan 8.280 nan 0.000 0.463 340 Q N 2.365 122.174 119.800 0.014 0.000 2.331 340 Q HA 0.675 5.017 4.340 0.003 0.000 0.272 340 Q C -1.566 174.488 176.000 0.090 0.000 1.062 340 Q CA -0.584 55.214 55.803 -0.009 0.000 0.806 340 Q CB 3.249 31.959 28.738 -0.047 0.000 1.312 340 Q HN 0.762 nan 8.270 nan 0.000 0.431 341 I N 3.598 124.218 120.570 0.084 0.000 2.382 341 I HA 0.525 4.697 4.170 0.003 0.000 0.286 341 I C -1.057 175.015 176.117 -0.075 0.000 1.002 341 I CA -0.913 60.327 61.300 -0.100 0.000 1.135 341 I CB 0.488 38.453 38.000 -0.059 0.000 1.288 341 I HN 0.684 nan 8.210 nan 0.000 0.448 342 Y N 3.440 123.633 120.300 -0.178 0.000 2.818 342 Y HA 0.580 5.132 4.550 0.003 0.000 0.322 342 Y C -0.010 175.760 175.900 -0.217 0.000 1.323 342 Y CA -0.811 57.186 58.100 -0.173 0.000 1.090 342 Y CB 1.103 39.483 38.460 -0.133 0.000 1.328 342 Y HN 0.379 nan 8.280 nan 0.000 0.482 343 Q N -0.903 118.917 119.800 0.033 0.000 2.445 343 Q HA 0.259 4.601 4.340 0.003 0.000 0.257 343 Q C -0.815 175.231 176.000 0.076 0.000 0.806 343 Q CA -0.013 55.741 55.803 -0.082 0.000 0.987 343 Q CB 1.298 29.922 28.738 -0.190 0.000 1.248 343 Q HN 0.558 nan 8.270 nan 0.000 0.542 344 E N 1.546 121.814 120.200 0.113 0.000 2.199 344 E HA 0.359 4.711 4.350 0.003 0.000 0.269 344 E C -2.640 173.906 176.600 -0.090 0.000 0.899 344 E CA -2.336 54.078 56.400 0.023 0.000 0.772 344 E CB 1.637 31.326 29.700 -0.019 0.000 1.155 344 E HN -0.078 nan 8.360 nan 0.000 0.408 345 P HA -0.054 nan 4.420 nan 0.000 0.261 345 P C -0.353 176.596 177.300 -0.584 0.000 1.173 345 P CA 0.570 63.220 63.100 -0.750 0.000 0.760 345 P CB -0.059 31.224 31.700 -0.696 0.000 0.783 346 F N 0.255 119.944 119.950 -0.434 0.000 2.825 346 F HA -0.266 4.263 4.527 0.003 0.000 0.358 346 F C 0.709 176.372 175.800 -0.228 0.000 0.639 346 F CA 0.792 58.602 58.000 -0.316 0.000 1.153 346 F CB -1.710 37.072 39.000 -0.364 0.000 1.610 346 F HN 0.341 nan 8.300 nan 0.000 0.305 347 K N 1.523 121.875 120.400 -0.080 0.000 2.457 347 K HA 0.219 4.541 4.320 0.003 0.000 0.226 347 K C -0.142 176.484 176.600 0.043 0.000 1.114 347 K CA -0.447 55.825 56.287 -0.026 0.000 1.089 347 K CB 0.162 32.643 32.500 -0.033 0.000 1.739 347 K HN 0.056 nan 8.250 nan 0.000 0.473 348 N N 1.818 120.565 118.700 0.078 0.000 2.492 348 N HA 0.027 4.769 4.740 0.003 0.000 0.262 348 N C 0.921 176.518 175.510 0.145 0.000 1.202 348 N CA 0.169 53.309 53.050 0.150 0.000 0.926 348 N CB 0.978 39.572 38.487 0.178 0.000 1.078 348 N HN 0.302 nan 8.380 nan 0.000 0.454 349 L N 0.928 122.243 121.223 0.153 0.000 2.354 349 L HA 0.168 4.510 4.340 0.003 0.000 0.212 349 L C 0.962 178.024 176.870 0.319 0.000 1.091 349 L CA 0.703 55.675 54.840 0.220 0.000 0.828 349 L CB 0.094 42.224 42.059 0.117 0.000 0.973 349 L HN 0.496 nan 8.230 nan 0.000 0.461 350 K N -0.270 120.289 120.400 0.265 0.000 2.587 350 K HA 0.367 4.689 4.320 0.003 0.000 0.276 350 K C -1.427 175.234 176.600 0.103 0.000 0.956 350 K CA -0.472 55.962 56.287 0.244 0.000 0.857 350 K CB 2.081 34.801 32.500 0.366 0.000 1.431 350 K HN -0.081 nan 8.250 nan 0.000 0.420 351 T N -0.697 113.850 114.554 -0.010 0.000 2.909 351 T HA 0.856 5.208 4.350 0.003 0.000 0.299 351 T C -0.164 174.246 174.700 -0.484 0.000 1.073 351 T CA -0.683 61.272 62.100 -0.242 0.000 0.999 351 T CB 1.908 70.753 68.868 -0.038 0.000 1.098 351 T HN 0.718 nan 8.240 nan 0.000 0.477 352 G N 0.455 108.612 108.800 -1.072 0.000 2.649 352 G HA2 0.656 4.618 3.960 0.003 0.000 0.290 352 G HA3 0.656 4.618 3.960 0.003 0.000 0.290 352 G C -2.046 172.597 174.900 -0.428 0.000 1.426 352 G CA -1.056 43.530 45.100 -0.856 0.000 0.794 352 G HN 0.833 nan 8.290 nan 0.000 0.483 353 K N -0.592 119.848 120.400 0.066 0.000 2.427 353 K HA 0.592 4.914 4.320 0.003 0.000 0.252 353 K C -2.123 174.705 176.600 0.379 0.000 0.931 353 K CA -0.898 55.517 56.287 0.213 0.000 0.793 353 K CB 2.367 34.934 32.500 0.112 0.000 1.211 353 K HN 0.558 nan 8.250 nan 0.000 0.426 354 Y N 2.186 122.673 120.300 0.311 0.000 2.376 354 Y HA 0.640 5.192 4.550 0.003 0.000 0.340 354 Y C -1.479 174.586 175.900 0.275 0.000 0.965 354 Y CA -0.613 57.642 58.100 0.257 0.000 1.078 354 Y CB 1.901 40.484 38.460 0.206 0.000 1.193 354 Y HN 0.641 nan 8.280 nan 0.000 0.452 355 A N 7.262 129.794 122.820 -0.480 0.000 2.303 355 A HA 0.579 4.901 4.320 0.003 0.000 0.320 355 A C -0.567 176.619 177.584 -0.664 0.000 1.192 355 A CA -1.039 50.789 52.037 -0.348 0.000 0.821 355 A CB 0.512 19.411 19.000 -0.167 0.000 1.188 355 A HN 0.982 nan 8.150 nan 0.000 0.492 356 R N 2.694 123.026 120.500 -0.280 0.000 2.740 356 R HA 0.171 4.513 4.340 0.003 0.000 0.263 356 R C -0.448 175.773 176.300 -0.131 0.000 0.997 356 R CA 0.431 56.458 56.100 -0.122 0.000 1.108 356 R CB 0.148 30.508 30.300 0.100 0.000 0.969 356 R HN 0.629 nan 8.270 nan 0.000 0.431 357 M N 1.930 121.518 119.600 -0.020 0.000 2.342 357 M HA 0.242 4.724 4.480 0.003 0.000 0.332 357 M C 0.525 176.836 176.300 0.019 0.000 1.166 357 M CA -0.795 54.506 55.300 0.002 0.000 1.086 357 M CB 1.491 34.124 32.600 0.055 0.000 1.541 357 M HN 0.629 nan 8.290 nan 0.000 0.462 358 R N 0.821 121.329 120.500 0.013 0.000 2.494 358 R HA 0.043 4.385 4.340 0.003 0.000 0.291 358 R C 0.774 177.096 176.300 0.036 0.000 0.953 358 R CA 1.712 57.825 56.100 0.020 0.000 1.098 358 R CB -0.131 30.178 30.300 0.015 0.000 0.911 358 R HN 0.979 nan 8.270 nan 0.000 0.407 359 G N 2.427 111.259 108.800 0.053 0.000 2.491 359 G HA2 -0.301 3.661 3.960 0.003 0.000 0.203 359 G HA3 -0.301 3.661 3.960 0.003 0.000 0.203 359 G C 0.535 175.471 174.900 0.061 0.000 1.052 359 G CA 0.081 45.213 45.100 0.054 0.000 0.675 359 G HN 0.778 nan 8.290 nan 0.000 0.504 360 A N 0.609 123.466 122.820 0.063 0.000 2.276 360 A HA 0.440 4.762 4.320 0.003 0.000 0.212 360 A C 1.306 178.962 177.584 0.121 0.000 1.230 360 A CA 1.504 53.572 52.037 0.052 0.000 0.844 360 A CB -0.956 18.069 19.000 0.041 0.000 0.860 360 A HN 0.907 nan 8.150 nan 0.000 0.486 361 H N 0.956 120.034 119.070 0.013 0.000 2.297 361 H HA -0.221 4.337 4.556 0.004 0.000 0.289 361 H C 1.652 176.990 175.328 0.016 0.000 1.105 361 H CA 1.885 57.943 56.048 0.017 0.000 1.219 361 H CB 0.204 29.970 29.762 0.007 0.000 1.351 361 H HN 0.519 nan 8.280 nan 0.000 0.481 362 T N -1.771 112.789 114.554 0.009 0.000 3.251 362 T HA 0.125 4.477 4.350 0.003 0.000 0.259 362 T C 0.095 174.771 174.700 -0.040 0.000 0.998 362 T CA -0.535 61.516 62.100 -0.082 0.000 0.905 362 T CB -0.080 68.653 68.868 -0.226 0.000 1.067 362 T HN 0.165 nan 8.240 nan 0.000 0.569 363 N N 1.130 119.827 118.700 -0.006 0.000 2.617 363 N HA 0.251 4.993 4.740 0.003 0.000 0.263 363 N C -0.284 175.224 175.510 -0.002 0.000 1.074 363 N CA -0.310 52.698 53.050 -0.069 0.000 0.841 363 N CB 1.730 40.110 38.487 -0.178 0.000 1.221 363 N HN -0.031 nan 8.380 nan 0.000 0.529 364 D N 1.628 122.074 120.400 0.077 0.000 2.144 364 D HA -0.087 4.555 4.640 0.003 0.000 0.199 364 D C 1.723 178.119 176.300 0.159 0.000 0.984 364 D CA 1.096 55.241 54.000 0.243 0.000 0.834 364 D CB 0.597 41.556 40.800 0.264 0.000 0.955 364 D HN 0.340 nan 8.370 nan 0.000 0.465 365 V N 0.309 120.241 119.914 0.029 0.000 2.548 365 V HA -0.135 3.987 4.120 0.003 0.000 0.249 365 V C 2.339 178.294 176.094 -0.232 0.000 1.055 365 V CA 1.190 63.499 62.300 0.015 0.000 1.065 365 V CB -0.310 31.579 31.823 0.111 0.000 0.681 365 V HN 0.136 nan 8.190 nan 0.000 0.462 366 K N 0.050 120.110 120.400 -0.567 0.000 2.025 366 K HA -0.191 4.132 4.320 0.003 0.000 0.207 366 K C 2.291 178.711 176.600 -0.300 0.000 1.049 366 K CA 1.445 57.238 56.287 -0.824 0.000 0.933 366 K CB -0.093 31.859 32.500 -0.913 0.000 0.714 366 K HN 0.490 nan 8.250 nan 0.000 0.438 367 Q N 0.693 120.405 119.800 -0.146 0.000 2.061 367 Q HA -0.185 4.157 4.340 0.003 0.000 0.204 367 Q C 2.233 178.012 176.000 -0.369 0.000 0.984 367 Q CA 1.603 57.387 55.803 -0.032 0.000 0.846 367 Q CB -0.148 28.733 28.738 0.238 0.000 0.902 367 Q HN 0.369 nan 8.270 nan 0.000 0.421 368 L N 0.632 121.560 121.223 -0.492 0.000 1.989 368 L HA -0.206 4.136 4.340 0.003 0.000 0.211 368 L C 2.697 179.410 176.870 -0.262 0.000 1.071 368 L CA 2.015 56.476 54.840 -0.632 0.000 0.749 368 L CB -0.657 41.229 42.059 -0.289 0.000 0.890 368 L HN 0.456 nan 8.230 nan 0.000 0.431 369 T N -3.527 111.036 114.554 0.016 0.000 2.867 369 T HA -0.187 4.165 4.350 0.003 0.000 0.268 369 T C 1.521 176.229 174.700 0.014 0.000 1.057 369 T CA 1.293 63.522 62.100 0.216 0.000 1.136 369 T CB -0.311 68.750 68.868 0.322 0.000 0.874 369 T HN 0.455 nan 8.240 nan 0.000 0.466 370 E N 1.367 121.490 120.200 -0.129 0.000 2.072 370 E HA 0.041 4.393 4.350 0.003 0.000 0.191 370 E C 2.710 179.058 176.600 -0.420 0.000 0.985 370 E CA 0.929 57.225 56.400 -0.173 0.000 0.801 370 E CB -0.388 29.285 29.700 -0.044 0.000 0.750 370 E HN 0.697 nan 8.360 nan 0.000 0.452 371 A N 1.207 123.545 122.820 -0.804 0.000 1.865 371 A HA -0.186 4.136 4.320 0.003 0.000 0.217 371 A C 2.548 179.821 177.584 -0.518 0.000 1.191 371 A CA 1.497 52.842 52.037 -1.153 0.000 0.623 371 A CB -0.914 17.367 19.000 -1.199 0.000 0.826 371 A HN 0.130 nan 8.150 nan 0.000 0.444 372 V N 0.034 119.762 119.914 -0.310 0.000 2.392 372 V HA -0.329 3.794 4.120 0.003 0.000 0.249 372 V C 2.667 178.715 176.094 -0.077 0.000 1.059 372 V CA 2.307 64.487 62.300 -0.200 0.000 1.051 372 V CB -0.897 30.742 31.823 -0.307 0.000 0.658 372 V HN 0.640 nan 8.190 nan 0.000 0.455 373 Q N -0.402 119.346 119.800 -0.087 0.000 2.084 373 Q HA -0.252 4.090 4.340 0.003 0.000 0.202 373 Q C 2.373 178.411 176.000 0.064 0.000 0.978 373 Q CA 1.733 57.510 55.803 -0.044 0.000 0.844 373 Q CB -0.199 28.342 28.738 -0.328 0.000 0.898 373 Q HN 0.581 nan 8.270 nan 0.000 0.426 374 K N 0.970 121.328 120.400 -0.070 0.000 1.991 374 K HA -0.169 4.153 4.320 0.003 0.000 0.212 374 K C 2.003 178.539 176.600 -0.108 0.000 1.049 374 K CA 1.336 57.580 56.287 -0.072 0.000 0.932 374 K CB -0.130 32.289 32.500 -0.134 0.000 0.717 374 K HN 0.117 nan 8.250 nan 0.000 0.441 375 I N 0.774 121.240 120.570 -0.173 0.000 2.208 375 I HA -0.292 3.880 4.170 0.003 0.000 0.245 375 I C 2.113 178.235 176.117 0.009 0.000 1.097 375 I CA 1.608 62.794 61.300 -0.189 0.000 1.363 375 I CB -0.513 37.377 38.000 -0.183 0.000 1.051 375 I HN 0.289 nan 8.210 nan 0.000 0.413 376 T N -0.237 114.411 114.554 0.157 0.000 2.833 376 T HA -0.158 4.194 4.350 0.003 0.000 0.269 376 T C 1.941 176.536 174.700 -0.175 0.000 1.054 376 T CA 1.931 64.046 62.100 0.026 0.000 1.135 376 T CB -0.587 68.239 68.868 -0.072 0.000 0.869 376 T HN 0.578 nan 8.240 nan 0.000 0.466 377 T N 0.961 115.498 114.554 -0.029 0.000 2.857 377 T HA -0.000 4.352 4.350 0.003 0.000 0.266 377 T C 1.775 176.509 174.700 0.057 0.000 1.048 377 T CA 0.812 62.937 62.100 0.041 0.000 1.139 377 T CB -0.271 68.726 68.868 0.216 0.000 0.874 377 T HN 0.424 nan 8.240 nan 0.000 0.455 378 E N 1.261 121.446 120.200 -0.024 0.000 2.077 378 E HA -0.114 4.238 4.350 0.003 0.000 0.193 378 E C 2.505 179.108 176.600 0.006 0.000 0.989 378 E CA 1.255 57.589 56.400 -0.111 0.000 0.800 378 E CB -0.280 29.079 29.700 -0.567 0.000 0.746 378 E HN 0.594 nan 8.360 nan 0.000 0.452 379 S N 0.946 116.674 115.700 0.045 0.000 2.359 379 S HA -0.161 4.311 4.470 0.003 0.000 0.224 379 S C 2.074 176.743 174.600 0.115 0.000 1.035 379 S CA 0.904 59.246 58.200 0.236 0.000 1.018 379 S CB -0.244 63.067 63.200 0.184 0.000 0.876 379 S HN 0.177 nan 8.310 nan 0.000 0.448 380 I N 1.052 121.589 120.570 -0.055 0.000 2.179 380 I HA -0.137 4.035 4.170 0.003 0.000 0.242 380 I C 2.387 178.558 176.117 0.090 0.000 1.088 380 I CA 1.174 62.409 61.300 -0.108 0.000 1.357 380 I CB -0.512 37.264 38.000 -0.373 0.000 1.051 380 I HN 0.202 nan 8.210 nan 0.000 0.409 381 V N 1.131 121.126 119.914 0.135 0.000 2.453 381 V HA -0.282 3.840 4.120 0.003 0.000 0.252 381 V C 2.075 178.231 176.094 0.103 0.000 1.068 381 V CA 1.966 64.391 62.300 0.209 0.000 1.070 381 V CB -0.365 31.631 31.823 0.290 0.000 0.664 381 V HN 0.375 nan 8.190 nan 0.000 0.461 382 I N -2.753 117.689 120.570 -0.213 0.000 3.081 382 I HA -0.008 4.164 4.170 0.003 0.000 0.274 382 I C 1.794 177.223 176.117 -1.147 0.000 1.178 382 I CA 0.704 61.585 61.300 -0.699 0.000 1.460 382 I CB 0.005 37.171 38.000 -1.390 0.000 1.137 382 I HN 0.341 nan 8.210 nan 0.000 0.443 383 W N 0.577 121.548 121.300 -0.548 0.000 2.725 383 W HA 0.394 5.056 4.660 0.003 0.000 0.336 383 W C 1.119 177.262 176.519 -0.627 0.000 1.012 383 W CA 0.348 57.259 57.345 -0.723 0.000 1.566 383 W CB -0.030 29.156 29.460 -0.457 0.000 1.068 383 W HN 0.187 nan 8.180 nan 0.000 0.546 384 G N 3.372 112.001 108.800 -0.285 0.000 2.314 384 G HA2 -0.292 3.670 3.960 0.003 0.000 0.292 384 G HA3 -0.292 3.670 3.960 0.003 0.000 0.292 384 G C 0.014 175.122 174.900 0.348 0.000 1.059 384 G CA 1.055 46.283 45.100 0.213 0.000 0.982 384 G HN 0.363 nan 8.290 nan 0.000 0.505 385 K N -2.052 118.458 120.400 0.183 0.000 2.639 385 K HA 0.616 4.938 4.320 0.003 0.000 0.279 385 K C -0.240 176.377 176.600 0.029 0.000 0.976 385 K CA -0.540 55.892 56.287 0.242 0.000 0.861 385 K CB 0.337 32.995 32.500 0.264 0.000 1.436 385 K HN 0.673 nan 8.250 nan 0.000 0.400 386 T N -0.498 114.069 114.554 0.022 0.000 2.904 386 T HA 0.543 4.895 4.350 0.003 0.000 0.290 386 T C -2.119 172.596 174.700 0.024 0.000 1.018 386 T CA -1.197 60.884 62.100 -0.031 0.000 1.075 386 T CB 0.938 69.809 68.868 0.006 0.000 0.986 386 T HN 0.503 nan 8.240 nan 0.000 0.523 387 P HA 0.379 nan 4.420 nan 0.000 0.283 387 P C -1.084 176.202 177.300 -0.023 0.000 1.271 387 P CA -0.911 62.117 63.100 -0.121 0.000 0.841 387 P CB 1.011 32.510 31.700 -0.335 0.000 1.122 388 K N 2.109 122.432 120.400 -0.128 0.000 2.253 388 K HA 0.308 4.630 4.320 0.003 0.000 0.277 388 K C -0.759 175.785 176.600 -0.093 0.000 1.053 388 K CA -0.642 55.624 56.287 -0.035 0.000 0.892 388 K CB -0.344 32.096 32.500 -0.101 0.000 1.102 388 K HN 0.281 nan 8.250 nan 0.000 0.469 389 F N 2.342 122.225 119.950 -0.112 0.000 2.410 389 F HA 0.270 4.799 4.527 0.003 0.000 0.334 389 F C 0.997 176.690 175.800 -0.178 0.000 1.134 389 F CA 0.018 57.936 58.000 -0.137 0.000 1.227 389 F CB 0.719 39.645 39.000 -0.124 0.000 1.194 389 F HN 0.203 nan 8.300 nan 0.000 0.571 390 K N 3.441 123.826 120.400 -0.025 0.000 2.507 390 K HA 0.486 4.808 4.320 0.003 0.000 0.253 390 K C -1.346 175.232 176.600 -0.037 0.000 0.969 390 K CA -0.350 55.900 56.287 -0.062 0.000 0.908 390 K CB 1.136 33.613 32.500 -0.040 0.000 1.127 390 K HN 0.453 nan 8.250 nan 0.000 0.437 391 L N 4.685 125.833 121.223 -0.125 0.000 2.309 391 L HA 0.434 4.776 4.340 0.003 0.000 0.282 391 L C -1.869 175.024 176.870 0.039 0.000 1.036 391 L CA -2.024 52.751 54.840 -0.107 0.000 0.806 391 L CB 1.483 43.305 42.059 -0.394 0.000 1.220 391 L HN 0.395 nan 8.230 nan 0.000 0.429 392 P HA 0.257 nan 4.420 nan 0.000 0.214 392 P C -0.623 176.796 177.300 0.199 0.000 1.826 392 P CA 0.282 63.484 63.100 0.170 0.000 0.977 392 P CB 0.497 32.328 31.700 0.218 0.000 1.930 393 I N -0.702 119.983 120.570 0.190 0.000 2.918 393 I HA 0.249 4.421 4.170 0.003 0.000 0.301 393 I C -0.898 175.296 176.117 0.128 0.000 1.312 393 I CA -1.167 60.247 61.300 0.190 0.000 1.007 393 I CB 3.302 41.443 38.000 0.235 0.000 1.281 393 I HN -0.095 nan 8.210 nan 0.000 0.440 394 Q N 5.519 125.344 119.800 0.042 0.000 2.314 394 Q HA 0.102 4.444 4.340 0.003 0.000 0.258 394 Q C 0.837 176.591 176.000 -0.409 0.000 0.954 394 Q CA -0.008 55.738 55.803 -0.095 0.000 0.890 394 Q CB 1.460 30.181 28.738 -0.028 0.000 1.210 394 Q HN 0.669 nan 8.270 nan 0.000 0.410 395 K N 3.066 122.974 120.400 -0.820 0.000 2.107 395 K HA -0.302 4.020 4.320 0.003 0.000 0.211 395 K C 1.005 177.278 176.600 -0.545 0.000 1.049 395 K CA 2.280 57.757 56.287 -1.351 0.000 0.927 395 K CB 0.203 32.266 32.500 -0.729 0.000 0.714 395 K HN 0.631 nan 8.250 nan 0.000 0.452 396 E N -0.058 119.963 120.200 -0.298 0.000 2.031 396 E HA -0.121 4.231 4.350 0.003 0.000 0.193 396 E C 2.033 178.530 176.600 -0.173 0.000 0.994 396 E CA 2.047 58.330 56.400 -0.195 0.000 0.800 396 E CB -0.535 29.085 29.700 -0.132 0.000 0.752 396 E HN 0.362 nan 8.360 nan 0.000 0.447 397 T N 0.622 115.143 114.554 -0.056 0.000 2.720 397 T HA -0.197 4.155 4.350 0.003 0.000 0.268 397 T C 1.380 176.181 174.700 0.169 0.000 1.037 397 T CA 1.302 63.478 62.100 0.126 0.000 1.144 397 T CB -0.417 68.591 68.868 0.234 0.000 0.864 397 T HN 0.381 nan 8.240 nan 0.000 0.444 398 W N 2.045 123.269 121.300 -0.127 0.000 2.380 398 W HA -0.106 4.556 4.660 0.003 0.000 0.317 398 W C 1.950 178.447 176.519 -0.038 0.000 1.196 398 W CA 1.293 58.578 57.345 -0.101 0.000 1.307 398 W CB -0.252 29.068 29.460 -0.233 0.000 1.157 398 W HN 0.371 nan 8.180 nan 0.000 0.483 399 E N -0.282 119.902 120.200 -0.027 0.000 2.160 399 E HA -0.196 4.156 4.350 0.003 0.000 0.195 399 E C 2.027 178.406 176.600 -0.369 0.000 0.991 399 E CA 2.052 58.386 56.400 -0.109 0.000 0.810 399 E CB -0.355 29.288 29.700 -0.094 0.000 0.742 399 E HN 0.172 nan 8.360 nan 0.000 0.466 400 T N -0.213 114.063 114.554 -0.462 0.000 2.708 400 T HA -0.132 4.220 4.350 0.003 0.000 0.266 400 T C 0.826 175.042 174.700 -0.806 0.000 1.037 400 T CA 1.005 62.622 62.100 -0.804 0.000 1.146 400 T CB -0.043 67.998 68.868 -1.380 0.000 0.865 400 T HN 0.355 nan 8.240 nan 0.000 0.435 401 W N 0.506 121.662 121.300 -0.240 0.000 2.702 401 W HA 0.284 4.945 4.660 0.002 0.000 0.369 401 W C 1.573 177.892 176.519 -0.334 0.000 0.987 401 W CA -1.172 56.021 57.345 -0.253 0.000 1.702 401 W CB -0.540 28.902 29.460 -0.029 0.000 1.138 401 W HN 0.441 nan 8.180 nan 0.000 0.552 402 W N 1.576 122.548 121.300 -0.546 0.000 2.379 402 W HA -0.199 4.463 4.660 0.003 0.000 0.307 402 W C 1.689 177.972 176.519 -0.393 0.000 1.200 402 W CA 2.236 59.124 57.345 -0.761 0.000 1.297 402 W CB -1.694 26.671 29.460 -1.824 0.000 1.140 402 W HN -0.140 nan 8.180 nan 0.000 0.507 403 T N -0.444 113.223 114.554 -1.477 0.000 2.869 403 T HA -0.258 4.094 4.350 0.003 0.000 0.270 403 T C 1.391 175.843 174.700 -0.413 0.000 1.082 403 T CA 1.776 63.159 62.100 -1.195 0.000 1.123 403 T CB -0.528 67.533 68.868 -1.345 0.000 0.856 403 T HN 0.052 nan 8.240 nan 0.000 0.499 404 E N 1.014 120.907 120.200 -0.511 0.000 2.265 404 E HA -0.055 4.297 4.350 0.003 0.000 0.196 404 E C 0.689 176.859 176.600 -0.716 0.000 0.996 404 E CA 1.062 57.062 56.400 -0.666 0.000 0.832 404 E CB -0.235 28.815 29.700 -1.082 0.000 0.756 404 E HN 0.919 nan 8.360 nan 0.000 0.491 405 Y N -2.719 117.621 120.300 0.066 0.000 2.626 405 Y HA 0.197 4.749 4.550 0.003 0.000 0.248 405 Y C 0.639 176.637 175.900 0.164 0.000 1.147 405 Y CA -1.064 57.087 58.100 0.085 0.000 1.219 405 Y CB -0.140 38.350 38.460 0.049 0.000 1.279 405 Y HN -0.022 nan 8.280 nan 0.000 0.541 406 W N 3.539 124.915 121.300 0.127 0.000 2.190 406 W HA 0.170 4.831 4.660 0.003 0.000 0.330 406 W C -0.055 176.530 176.519 0.110 0.000 1.299 406 W CA 0.668 58.131 57.345 0.196 0.000 1.215 406 W CB 1.059 30.724 29.460 0.341 0.000 1.147 406 W HN 0.279 nan 8.180 nan 0.000 0.563 407 Q N 2.984 122.547 119.800 -0.395 0.000 2.081 407 Q HA 0.215 4.557 4.340 0.003 0.000 0.220 407 Q C 0.218 175.934 176.000 -0.473 0.000 0.775 407 Q CA -0.274 55.352 55.803 -0.294 0.000 0.983 407 Q CB 1.336 29.942 28.738 -0.219 0.000 1.188 407 Q HN 0.371 nan 8.270 nan 0.000 0.458 408 A N 0.695 122.944 122.820 -0.952 0.000 2.286 408 A HA 0.354 4.676 4.320 0.003 0.000 0.286 408 A C 1.227 178.500 177.584 -0.519 0.000 1.097 408 A CA 0.099 51.513 52.037 -1.038 0.000 0.821 408 A CB 0.532 18.308 19.000 -2.041 0.000 1.076 408 A HN 0.241 nan 8.150 nan 0.000 0.490 409 T N -1.210 112.985 114.554 -0.597 0.000 2.985 409 T HA 0.010 4.362 4.350 0.003 0.000 0.266 409 T C 0.589 175.356 174.700 0.112 0.000 1.076 409 T CA 0.726 62.737 62.100 -0.149 0.000 1.135 409 T CB -0.351 68.491 68.868 -0.042 0.000 0.890 409 T HN 0.689 nan 8.240 nan 0.000 0.480 410 W N 0.485 122.071 121.300 0.478 0.000 2.576 410 W HA 0.741 5.402 4.660 0.003 0.000 0.360 410 W C -1.091 175.867 176.519 0.732 0.000 1.109 410 W CA -1.809 55.851 57.345 0.525 0.000 1.237 410 W CB 0.662 30.415 29.460 0.489 0.000 1.369 410 W HN -0.070 nan 8.180 nan 0.000 0.609 411 I N 3.187 124.312 120.570 0.926 0.000 2.468 411 I HA 0.210 4.382 4.170 0.003 0.000 0.285 411 I C -1.941 174.424 176.117 0.413 0.000 1.039 411 I CA -2.199 59.480 61.300 0.633 0.000 1.074 411 I CB 2.073 40.242 38.000 0.283 0.000 1.228 411 I HN -0.011 nan 8.210 nan 0.000 0.436 412 P HA 0.256 nan 4.420 nan 0.000 0.279 412 P C -0.833 176.438 177.300 -0.048 0.000 1.282 412 P CA -0.364 62.873 63.100 0.229 0.000 0.788 412 P CB 1.038 32.925 31.700 0.312 0.000 1.139 413 E N -0.590 119.597 120.200 -0.022 0.000 2.248 413 E HA 0.419 4.771 4.350 0.003 0.000 0.272 413 E C -0.570 175.996 176.600 -0.057 0.000 1.008 413 E CA 0.016 56.273 56.400 -0.237 0.000 0.856 413 E CB 0.835 30.445 29.700 -0.149 0.000 1.120 413 E HN 0.526 nan 8.360 nan 0.000 0.397 414 W N 0.005 121.165 121.300 -0.233 0.000 3.074 414 W HA 0.533 5.196 4.660 0.004 0.000 0.332 414 W C -1.178 174.991 176.519 -0.584 0.000 1.253 414 W CA -0.947 56.152 57.345 -0.410 0.000 1.180 414 W CB 0.315 29.379 29.460 -0.660 0.000 1.445 414 W HN 0.478 nan 8.180 nan 0.000 0.573 415 E N 0.661 120.628 120.200 -0.388 0.000 2.390 415 E HA 0.678 5.031 4.350 0.003 0.000 0.277 415 E C -1.877 174.291 176.600 -0.720 0.000 0.939 415 E CA -1.047 55.033 56.400 -0.533 0.000 0.769 415 E CB 2.292 31.864 29.700 -0.212 0.000 1.251 415 E HN 0.302 nan 8.360 nan 0.000 0.450 416 F N 1.291 121.242 119.950 0.001 0.000 2.420 416 F HA 0.549 5.079 4.527 0.004 0.000 0.342 416 F C 0.304 176.105 175.800 0.002 0.000 1.113 416 F CA -0.795 57.184 58.000 -0.034 0.000 1.059 416 F CB 1.776 40.755 39.000 -0.034 0.000 1.128 416 F HN 0.463 nan 8.300 nan 0.000 0.475 417 V N -0.339 119.649 119.914 0.125 0.000 3.158 417 V HA 0.639 4.761 4.120 0.003 0.000 0.311 417 V C -1.162 174.992 176.094 0.099 0.000 1.181 417 V CA -1.157 61.199 62.300 0.094 0.000 1.054 417 V CB 2.334 34.191 31.823 0.057 0.000 1.085 417 V HN 0.664 nan 8.190 nan 0.000 0.446 418 N N 0.915 119.664 118.700 0.082 0.000 2.469 418 N HA 0.340 5.082 4.740 0.003 0.000 0.253 418 N C -0.397 175.155 175.510 0.069 0.000 0.970 418 N CA -0.328 52.767 53.050 0.075 0.000 0.940 418 N CB 1.475 40.000 38.487 0.064 0.000 1.128 418 N HN 0.844 nan 8.380 nan 0.000 0.503 419 T N 3.269 117.865 114.554 0.071 0.000 2.793 419 T HA 0.116 4.468 4.350 0.003 0.000 0.289 419 T C -2.101 172.626 174.700 0.046 0.000 0.956 419 T CA -0.418 61.721 62.100 0.066 0.000 1.177 419 T CB -0.036 68.871 68.868 0.066 0.000 0.897 419 T HN 0.207 nan 8.240 nan 0.000 0.533 420 P HA 0.164 nan 4.420 nan 0.000 0.266 420 P C -1.793 175.494 177.300 -0.022 0.000 1.215 420 P CA -1.326 61.790 63.100 0.026 0.000 0.763 420 P CB 0.410 32.143 31.700 0.055 0.000 0.806 421 P HA -0.225 nan 4.420 nan 0.000 0.219 421 P C 1.333 178.573 177.300 -0.100 0.000 1.153 421 P CA 1.361 64.436 63.100 -0.042 0.000 0.865 421 P CB -0.031 31.655 31.700 -0.024 0.000 0.788 422 L N -1.404 119.713 121.223 -0.176 0.000 2.023 422 L HA -0.134 4.208 4.340 0.003 0.000 0.205 422 L C 2.313 178.846 176.870 -0.562 0.000 1.073 422 L CA 1.223 55.844 54.840 -0.365 0.000 0.745 422 L CB -0.983 40.771 42.059 -0.508 0.000 0.900 422 L HN -0.157 nan 8.230 nan 0.000 0.435 423 V N 0.209 119.772 119.914 -0.586 0.000 2.370 423 V HA -0.362 3.760 4.120 0.003 0.000 0.252 423 V C 2.586 178.662 176.094 -0.030 0.000 1.068 423 V CA 1.944 63.984 62.300 -0.434 0.000 1.061 423 V CB -0.818 31.006 31.823 0.002 0.000 0.656 423 V HN 0.456 nan 8.190 nan 0.000 0.455 424 K N -0.015 120.368 120.400 -0.028 0.000 2.044 424 K HA -0.088 4.234 4.320 0.003 0.000 0.204 424 K C 2.050 178.658 176.600 0.012 0.000 1.049 424 K CA 1.250 57.563 56.287 0.043 0.000 0.945 424 K CB -0.336 32.169 32.500 0.008 0.000 0.724 424 K HN 0.339 nan 8.250 nan 0.000 0.440 425 L N 0.843 122.039 121.223 -0.045 0.000 2.131 425 L HA -0.175 4.167 4.340 0.003 0.000 0.210 425 L C 2.268 179.131 176.870 -0.012 0.000 1.092 425 L CA 1.399 56.220 54.840 -0.032 0.000 0.759 425 L CB -1.344 40.694 42.059 -0.035 0.000 0.903 425 L HN 0.422 nan 8.230 nan 0.000 0.435 426 W N -0.665 120.478 121.300 -0.262 0.000 2.408 426 W HA -0.247 4.415 4.660 0.003 0.000 0.311 426 W C 2.291 178.670 176.519 -0.233 0.000 1.190 426 W CA 1.082 58.255 57.345 -0.287 0.000 1.321 426 W CB -0.453 28.688 29.460 -0.532 0.000 1.143 426 W HN 0.131 nan 8.180 nan 0.000 0.501 427 Y N 1.352 121.614 120.300 -0.063 0.000 2.421 427 Y HA -0.192 4.359 4.550 0.003 0.000 0.292 427 Y C 2.751 178.567 175.900 -0.141 0.000 1.136 427 Y CA 1.985 60.011 58.100 -0.124 0.000 1.255 427 Y CB -1.068 37.428 38.460 0.060 0.000 0.991 427 Y HN 0.178 nan 8.280 nan 0.000 0.552 428 Q N -0.155 119.649 119.800 0.008 0.000 2.439 428 Q HA -0.170 4.172 4.340 0.003 0.000 0.211 428 Q C 1.315 177.262 176.000 -0.087 0.000 0.978 428 Q CA 0.867 56.657 55.803 -0.023 0.000 0.897 428 Q CB -0.101 28.619 28.738 -0.030 0.000 0.956 428 Q HN 0.403 nan 8.270 nan 0.000 0.483 429 L N 1.037 122.144 121.223 -0.192 0.000 2.240 429 L HA 0.057 4.399 4.340 0.003 0.000 0.211 429 L C 0.879 177.621 176.870 -0.214 0.000 1.106 429 L CA 0.978 55.668 54.840 -0.250 0.000 0.793 429 L CB -0.517 41.274 42.059 -0.446 0.000 0.927 429 L HN 0.229 nan 8.230 nan 0.000 0.446 430 E N 1.057 121.143 120.200 -0.190 0.000 2.696 430 E HA -0.178 4.174 4.350 0.003 0.000 0.270 430 E C 0.439 177.001 176.600 -0.064 0.000 0.958 430 E CA 0.341 56.680 56.400 -0.102 0.000 0.964 430 E CB 0.399 30.093 29.700 -0.009 0.000 0.948 430 E HN 0.076 nan 8.360 nan 0.000 0.472 431 K N 2.495 122.869 120.400 -0.044 0.000 2.276 431 K HA 0.052 4.374 4.320 0.003 0.000 0.259 431 K C -0.489 176.106 176.600 -0.008 0.000 1.001 431 K CA 0.227 56.498 56.287 -0.027 0.000 0.927 431 K CB 0.568 33.059 32.500 -0.015 0.000 0.969 431 K HN 0.463 nan 8.250 nan 0.000 0.490 432 E N 1.829 122.024 120.200 -0.008 0.000 2.383 432 E HA 0.282 4.634 4.350 0.003 0.000 0.275 432 E C -2.276 174.325 176.600 0.001 0.000 0.918 432 E CA -1.871 54.530 56.400 0.001 0.000 0.764 432 E CB 1.528 31.225 29.700 -0.005 0.000 1.252 432 E HN 0.595 nan 8.360 nan 0.000 0.449 433 P HA 0.000 nan 4.420 nan 0.000 0.216 433 P CA 0.000 63.103 63.100 0.006 0.000 0.800 433 P CB 0.000 31.705 31.700 0.009 0.000 0.726