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 3dlk_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPIETVPVKL KPGMDGPKVK QWPLTEEKIK ALVEICTEME KEGKISKIGP DATA SEQUENCE ENPYNTPVFA IKKKDSTKWR KLVDFRELNK RTQDFWEVQL GIPHPAGLKK DATA SEQUENCE KKSVTVLDVG DAYFSVPLDE DFRKYTAFTI PSINNETPGI RYQYNVLPQG DATA SEQUENCE WKGSPAISQS SMTKILEPFK KQNPDIVIYQ YMDDLYVGSD LEIGQHRTKI DATA SEQUENCE EELRQHLLRW GLTTPDKKHQ KEPPFLWMGY ELHPDKWTVQ PIVLPEKDSW DATA SEQUENCE TVNDIQKLVG KLNWASQIYP GIKVRQLSKL LRGTKALTEV IPLTEEAELE DATA SEQUENCE LAENREILKE PVHGVYYDPS KDLIAEIQKQ GQGQWTYQIY QEPFKNLKTG DATA SEQUENCE KYARMRGAHT NDVKQLTEAV QKITTESIVI WGKTPKFKLP IQKETWETWW DATA SEQUENCE TEYWQATWIP EWEFVNTPPL VKLWYQLEKE PIVGAETFYV DGAANRETKL DATA SEQUENCE GKAGYVTNKG RQKVVPLTNT TNQKTELQAI YLALQDSGLE VNIVTDSQYA DATA SEQUENCE LGIIQAQPDK SESELVNQII EQLIKKEKVY LAWVPAHKGI GGNEQVDKLV DATA SEQUENCE SA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.636 174.600 0.060 0.000 1.055 3 S CA 0.000 58.221 58.200 0.035 0.000 1.107 3 S CB 0.000 63.204 63.200 0.006 0.000 0.593 4 P HA 0.168 nan 4.420 nan 0.000 0.223 4 P C 0.166 177.646 177.300 0.301 0.000 1.151 4 P CA 0.560 63.703 63.100 0.073 0.000 0.787 4 P CB -0.159 31.455 31.700 -0.144 0.000 0.788 5 I N 1.506 122.277 120.570 0.335 0.000 2.598 5 I HA 0.017 4.193 4.170 0.011 0.000 0.284 5 I C 1.092 177.317 176.117 0.181 0.000 1.140 5 I CA -0.191 61.292 61.300 0.306 0.000 1.420 5 I CB 0.187 38.301 38.000 0.190 0.000 1.387 5 I HN 0.026 nan 8.210 nan 0.000 0.553 6 E N 5.159 125.450 120.200 0.152 0.000 2.373 6 E HA 0.092 4.448 4.350 0.011 0.000 0.267 6 E C -0.274 176.375 176.600 0.082 0.000 1.032 6 E CA -0.530 55.934 56.400 0.107 0.000 0.889 6 E CB 0.852 30.607 29.700 0.091 0.000 0.984 6 E HN 0.660 nan 8.360 nan 0.000 0.425 7 T N -0.067 114.535 114.554 0.079 0.000 2.913 7 T HA 0.353 4.709 4.350 0.011 0.000 0.287 7 T C 0.007 174.754 174.700 0.079 0.000 1.008 7 T CA -0.976 61.172 62.100 0.079 0.000 1.067 7 T CB 1.334 70.249 68.868 0.080 0.000 0.996 7 T HN 0.162 nan 8.240 nan 0.000 0.513 8 V N 4.527 124.495 119.914 0.090 0.000 2.407 8 V HA 0.385 4.512 4.120 0.011 0.000 0.278 8 V C -1.832 174.327 176.094 0.109 0.000 1.037 8 V CA -1.928 60.431 62.300 0.099 0.000 0.900 8 V CB 1.027 32.922 31.823 0.119 0.000 0.983 8 V HN 0.864 nan 8.190 nan 0.000 0.459 9 P HA 0.240 nan 4.420 nan 0.000 0.271 9 P C -0.872 176.480 177.300 0.086 0.000 1.226 9 P CA 0.093 63.246 63.100 0.090 0.000 0.765 9 P CB 1.354 33.096 31.700 0.070 0.000 0.835 10 V N 4.652 124.610 119.914 0.073 0.000 2.769 10 V HA 0.475 4.601 4.120 0.011 0.000 0.312 10 V C 0.302 176.404 176.094 0.013 0.000 1.061 10 V CA -0.586 61.703 62.300 -0.017 0.000 0.931 10 V CB 2.262 33.965 31.823 -0.200 0.000 1.010 10 V HN 0.502 nan 8.190 nan 0.000 0.433 11 K N 2.796 123.182 120.400 -0.024 0.000 2.443 11 K HA 0.689 5.016 4.320 0.011 0.000 0.251 11 K C -1.299 175.365 176.600 0.107 0.000 0.972 11 K CA -0.826 55.520 56.287 0.098 0.000 0.833 11 K CB 2.581 35.102 32.500 0.034 0.000 1.317 11 K HN 0.405 nan 8.250 nan 0.000 0.441 12 L N 1.612 122.915 121.223 0.133 0.000 2.468 12 L HA 0.304 4.651 4.340 0.011 0.000 0.254 12 L C 0.241 177.114 176.870 0.006 0.000 1.171 12 L CA -0.590 54.285 54.840 0.059 0.000 0.809 12 L CB 0.506 42.491 42.059 -0.123 0.000 1.155 12 L HN 0.404 nan 8.230 nan 0.000 0.473 13 K N 2.109 122.507 120.400 -0.003 0.000 2.401 13 K HA 0.129 4.456 4.320 0.011 0.000 0.278 13 K C -2.181 174.415 176.600 -0.006 0.000 1.018 13 K CA -1.364 54.914 56.287 -0.015 0.000 0.981 13 K CB 0.005 32.501 32.500 -0.007 0.000 0.933 13 K HN 0.327 nan 8.250 nan 0.000 0.477 14 P HA -0.126 nan 4.420 nan 0.000 0.264 14 P C 0.605 177.911 177.300 0.010 0.000 1.183 14 P CA 0.719 63.821 63.100 0.004 0.000 0.763 14 P CB 0.653 32.353 31.700 0.002 0.000 0.807 15 G N 1.793 110.603 108.800 0.017 0.000 2.234 15 G HA2 -0.258 3.708 3.960 0.011 0.000 0.260 15 G HA3 -0.258 3.708 3.960 0.011 0.000 0.260 15 G C 0.164 175.079 174.900 0.025 0.000 0.987 15 G CA 0.170 45.282 45.100 0.022 0.000 0.625 15 G HN 0.505 nan 8.290 nan 0.000 0.532 16 M N 0.400 120.010 119.600 0.018 0.000 2.478 16 M HA 0.559 5.046 4.480 0.011 0.000 0.327 16 M C -0.224 176.084 176.300 0.013 0.000 1.187 16 M CA -0.729 54.582 55.300 0.018 0.000 1.022 16 M CB 1.474 34.081 32.600 0.011 0.000 1.629 16 M HN 0.148 nan 8.290 nan 0.000 0.461 17 D N 0.326 120.749 120.400 0.039 0.000 2.384 17 D HA 0.537 5.184 4.640 0.011 0.000 0.250 17 D C -0.089 176.233 176.300 0.037 0.000 1.029 17 D CA -0.124 53.923 54.000 0.080 0.000 0.990 17 D CB 1.493 42.388 40.800 0.159 0.000 1.175 17 D HN 0.663 nan 8.370 nan 0.000 0.532 18 G N 0.233 109.086 108.800 0.089 0.000 2.716 18 G HA2 0.305 4.272 3.960 0.011 0.000 0.251 18 G HA3 0.305 4.272 3.960 0.011 0.000 0.251 18 G C -2.200 172.853 174.900 0.256 0.000 1.224 18 G CA -0.741 44.327 45.100 -0.052 0.000 0.891 18 G HN 0.453 nan 8.290 nan 0.000 0.561 19 P HA 0.290 nan 4.420 nan 0.000 0.279 19 P C -0.949 176.526 177.300 0.292 0.000 1.239 19 P CA -0.219 63.028 63.100 0.244 0.000 0.789 19 P CB 1.342 33.178 31.700 0.227 0.000 0.933 20 K N 1.572 122.079 120.400 0.179 0.000 3.301 20 K HA 0.275 4.601 4.320 0.011 0.000 0.170 20 K C -0.677 175.953 176.600 0.049 0.000 1.061 20 K CA -0.390 55.961 56.287 0.106 0.000 0.807 20 K CB 0.990 33.527 32.500 0.061 0.000 0.889 20 K HN 0.203 nan 8.250 nan 0.000 0.564 21 V N 1.559 121.508 119.914 0.057 0.000 2.546 21 V HA 0.184 4.311 4.120 0.011 0.000 0.284 21 V C 0.445 176.493 176.094 -0.077 0.000 1.050 21 V CA -0.662 61.641 62.300 0.004 0.000 0.981 21 V CB 1.024 32.881 31.823 0.056 0.000 0.990 21 V HN 0.319 nan 8.190 nan 0.000 0.474 22 K N 2.681 122.970 120.400 -0.186 0.000 2.326 22 K HA 0.256 4.583 4.320 0.011 0.000 0.275 22 K C -0.070 176.287 176.600 -0.405 0.000 1.018 22 K CA -0.405 55.714 56.287 -0.281 0.000 0.962 22 K CB 0.549 32.838 32.500 -0.351 0.000 0.953 22 K HN 0.618 nan 8.250 nan 0.000 0.475 23 Q N 2.574 122.203 119.800 -0.285 0.000 2.296 23 Q HA 0.057 4.403 4.340 0.011 0.000 0.262 23 Q C -1.482 174.357 176.000 -0.268 0.000 0.981 23 Q CA -0.035 55.621 55.803 -0.244 0.000 0.905 23 Q CB 0.431 29.098 28.738 -0.119 0.000 1.186 23 Q HN 0.324 nan 8.270 nan 0.000 0.399 24 W N 6.406 127.636 121.300 -0.116 0.000 2.238 24 W HA 0.303 4.969 4.660 0.011 0.000 0.321 24 W C -1.664 174.820 176.519 -0.058 0.000 1.293 24 W CA -1.691 55.624 57.345 -0.050 0.000 1.204 24 W CB 0.190 29.660 29.460 0.016 0.000 1.167 24 W HN 0.574 nan 8.180 nan 0.000 0.553 25 P HA 0.122 nan 4.420 nan 0.000 0.268 25 P C -0.689 176.671 177.300 0.100 0.000 1.205 25 P CA 0.387 63.548 63.100 0.102 0.000 0.771 25 P CB 1.109 32.862 31.700 0.089 0.000 0.858 26 L N 1.333 122.581 121.223 0.042 0.000 2.235 26 L HA 0.540 4.887 4.340 0.011 0.000 0.260 26 L C 1.199 178.066 176.870 -0.004 0.000 1.025 26 L CA -0.890 53.960 54.840 0.016 0.000 0.836 26 L CB 1.738 43.780 42.059 -0.028 0.000 1.395 26 L HN 0.364 nan 8.230 nan 0.000 0.443 27 T N -4.118 110.420 114.554 -0.027 0.000 2.874 27 T HA 0.212 4.569 4.350 0.011 0.000 0.281 27 T C 0.730 175.401 174.700 -0.049 0.000 0.994 27 T CA -0.656 61.429 62.100 -0.024 0.000 1.015 27 T CB 1.241 70.102 68.868 -0.010 0.000 1.028 27 T HN 0.614 nan 8.240 nan 0.000 0.523 28 E N 0.564 120.748 120.200 -0.027 0.000 2.118 28 E HA -0.211 4.146 4.350 0.011 0.000 0.195 28 E C 2.121 178.689 176.600 -0.052 0.000 0.992 28 E CA 1.710 58.093 56.400 -0.029 0.000 0.804 28 E CB -0.014 29.682 29.700 -0.006 0.000 0.741 28 E HN 0.924 nan 8.360 nan 0.000 0.458 29 E N 1.575 121.745 120.200 -0.051 0.000 2.015 29 E HA -0.181 4.176 4.350 0.011 0.000 0.191 29 E C 1.908 178.327 176.600 -0.301 0.000 0.991 29 E CA 0.845 57.205 56.400 -0.066 0.000 0.802 29 E CB -0.260 29.478 29.700 0.063 0.000 0.759 29 E HN 0.042 nan 8.360 nan 0.000 0.447 30 K N 0.581 120.718 120.400 -0.440 0.000 2.063 30 K HA -0.115 4.212 4.320 0.011 0.000 0.208 30 K C 2.269 178.600 176.600 -0.448 0.000 1.048 30 K CA 1.765 57.602 56.287 -0.750 0.000 0.928 30 K CB -0.242 31.943 32.500 -0.525 0.000 0.713 30 K HN 0.232 nan 8.250 nan 0.000 0.442 31 I N 0.842 121.268 120.570 -0.240 0.000 2.252 31 I HA -0.262 3.915 4.170 0.011 0.000 0.245 31 I C 2.414 178.466 176.117 -0.108 0.000 1.102 31 I CA 1.053 62.273 61.300 -0.134 0.000 1.385 31 I CB -0.153 37.803 38.000 -0.073 0.000 1.064 31 I HN 0.088 nan 8.210 nan 0.000 0.414 32 K N 1.369 121.703 120.400 -0.110 0.000 2.097 32 K HA -0.132 4.194 4.320 0.011 0.000 0.206 32 K C 2.050 178.616 176.600 -0.056 0.000 1.049 32 K CA 1.502 57.755 56.287 -0.056 0.000 0.933 32 K CB -0.114 32.369 32.500 -0.028 0.000 0.717 32 K HN 0.306 nan 8.250 nan 0.000 0.442 33 A N 0.313 123.044 122.820 -0.148 0.000 1.930 33 A HA -0.001 4.326 4.320 0.011 0.000 0.215 33 A C 2.047 179.595 177.584 -0.060 0.000 1.176 33 A CA 0.880 52.861 52.037 -0.094 0.000 0.632 33 A CB -0.475 18.356 19.000 -0.282 0.000 0.819 33 A HN 0.280 nan 8.150 nan 0.000 0.445 34 L N -0.614 120.541 121.223 -0.113 0.000 2.083 34 L HA -0.158 4.188 4.340 0.011 0.000 0.209 34 L C 2.572 179.446 176.870 0.007 0.000 1.083 34 L CA 1.389 56.201 54.840 -0.047 0.000 0.752 34 L CB -0.438 41.592 42.059 -0.050 0.000 0.899 34 L HN 0.362 nan 8.230 nan 0.000 0.433 35 V N -0.256 119.670 119.914 0.020 0.000 2.427 35 V HA -0.281 3.846 4.120 0.011 0.000 0.248 35 V C 2.362 178.484 176.094 0.046 0.000 1.051 35 V CA 2.213 64.549 62.300 0.060 0.000 1.048 35 V CB -0.054 31.803 31.823 0.056 0.000 0.666 35 V HN 0.574 nan 8.190 nan 0.000 0.456 36 E N -0.234 119.986 120.200 0.034 0.000 2.051 36 E HA -0.212 4.145 4.350 0.011 0.000 0.192 36 E C 2.150 178.772 176.600 0.036 0.000 0.991 36 E CA 2.116 58.540 56.400 0.041 0.000 0.799 36 E CB -0.280 29.452 29.700 0.053 0.000 0.748 36 E HN 0.719 nan 8.360 nan 0.000 0.449 37 I N 0.476 121.066 120.570 0.033 0.000 2.179 37 I HA -0.316 3.861 4.170 0.011 0.000 0.242 37 I C 2.481 178.590 176.117 -0.014 0.000 1.088 37 I CA 0.758 62.075 61.300 0.029 0.000 1.357 37 I CB -0.235 37.789 38.000 0.040 0.000 1.051 37 I HN 0.361 nan 8.210 nan 0.000 0.409 38 C N 0.180 119.439 119.300 -0.069 0.000 2.435 38 C HA -0.114 4.353 4.460 0.011 0.000 0.279 38 C C 2.970 177.861 174.990 -0.165 0.000 1.321 38 C CA 1.147 60.022 59.018 -0.238 0.000 1.752 38 C CB -1.093 26.348 27.740 -0.498 0.000 1.959 38 C HN 0.505 nan 8.230 nan 0.000 0.500 39 T N 1.030 115.572 114.554 -0.021 0.000 2.788 39 T HA -0.157 4.200 4.350 0.011 0.000 0.268 39 T C 1.618 176.328 174.700 0.017 0.000 1.044 39 T CA 1.488 63.611 62.100 0.038 0.000 1.139 39 T CB -0.238 68.662 68.868 0.054 0.000 0.867 39 T HN 0.681 nan 8.240 nan 0.000 0.454 40 E N 0.778 120.985 120.200 0.010 0.000 2.072 40 E HA -0.004 4.353 4.350 0.011 0.000 0.191 40 E C 2.235 178.840 176.600 0.008 0.000 0.985 40 E CA 0.890 57.300 56.400 0.018 0.000 0.801 40 E CB -0.218 29.501 29.700 0.032 0.000 0.750 40 E HN 0.455 nan 8.360 nan 0.000 0.452 41 M N 0.675 120.269 119.600 -0.010 0.000 2.159 41 M HA -0.182 4.305 4.480 0.011 0.000 0.263 41 M C 2.356 178.622 176.300 -0.056 0.000 1.063 41 M CA 1.307 56.594 55.300 -0.022 0.000 1.110 41 M CB -0.105 32.473 32.600 -0.037 0.000 1.374 41 M HN 0.084 nan 8.290 nan 0.000 0.411 42 E N 0.302 120.470 120.200 -0.053 0.000 2.150 42 E HA -0.171 4.185 4.350 0.011 0.000 0.193 42 E C 1.767 178.368 176.600 0.001 0.000 0.985 42 E CA 0.826 57.223 56.400 -0.006 0.000 0.814 42 E CB 0.282 30.036 29.700 0.090 0.000 0.752 42 E HN 0.215 nan 8.360 nan 0.000 0.466 43 K N 0.473 120.875 120.400 0.003 0.000 2.217 43 K HA -0.102 4.224 4.320 0.011 0.000 0.202 43 K C 1.584 178.180 176.600 -0.007 0.000 1.051 43 K CA 0.892 57.182 56.287 0.004 0.000 0.952 43 K CB 0.078 32.584 32.500 0.010 0.000 0.736 43 K HN 0.137 nan 8.250 nan 0.000 0.453 44 E N -0.796 119.394 120.200 -0.016 0.000 2.478 44 E HA 0.050 4.407 4.350 0.011 0.000 0.194 44 E C 0.861 177.430 176.600 -0.051 0.000 1.045 44 E CA 0.550 56.934 56.400 -0.027 0.000 0.868 44 E CB 0.347 30.034 29.700 -0.022 0.000 0.885 44 E HN 0.425 nan 8.360 nan 0.000 0.505 45 G N 0.815 109.584 108.800 -0.052 0.000 2.176 45 G HA2 -0.327 3.640 3.960 0.011 0.000 0.253 45 G HA3 -0.327 3.640 3.960 0.011 0.000 0.253 45 G C 1.107 175.947 174.900 -0.099 0.000 0.979 45 G CA 0.639 45.703 45.100 -0.059 0.000 0.641 45 G HN 0.093 nan 8.290 nan 0.000 0.530 46 K N 0.025 120.334 120.400 -0.153 0.000 2.097 46 K HA 0.139 4.466 4.320 0.011 0.000 0.205 46 K C 1.650 178.134 176.600 -0.193 0.000 1.050 46 K CA 1.743 57.876 56.287 -0.257 0.000 0.938 46 K CB -0.166 32.106 32.500 -0.380 0.000 0.718 46 K HN 0.963 nan 8.250 nan 0.000 0.442 47 I N -3.716 116.753 120.570 -0.168 0.000 3.074 47 I HA 0.437 4.613 4.170 0.011 0.000 0.310 47 I C -1.012 175.092 176.117 -0.021 0.000 1.153 47 I CA -0.922 60.280 61.300 -0.163 0.000 0.993 47 I CB 2.613 40.432 38.000 -0.301 0.000 1.237 47 I HN -0.330 nan 8.210 nan 0.000 0.443 48 S N 1.453 117.174 115.700 0.034 0.000 2.541 48 S HA 0.434 4.911 4.470 0.011 0.000 0.280 48 S C -0.842 173.764 174.600 0.011 0.000 1.112 48 S CA -0.785 57.443 58.200 0.046 0.000 0.925 48 S CB 2.002 65.194 63.200 -0.012 0.000 1.067 48 S HN 0.576 nan 8.310 nan 0.000 0.479 49 K N 2.422 122.768 120.400 -0.091 0.000 2.368 49 K HA 0.383 4.710 4.320 0.011 0.000 0.282 49 K C -0.088 176.374 176.600 -0.231 0.000 1.035 49 K CA -0.087 55.998 56.287 -0.337 0.000 0.973 49 K CB 0.137 32.430 32.500 -0.344 0.000 0.957 49 K HN 0.607 nan 8.250 nan 0.000 0.474 50 I N -0.481 119.930 120.570 -0.264 0.000 3.023 50 I HA 0.664 4.841 4.170 0.011 0.000 0.312 50 I C 0.382 176.394 176.117 -0.174 0.000 1.056 50 I CA -1.100 60.093 61.300 -0.179 0.000 1.033 50 I CB 1.854 39.764 38.000 -0.151 0.000 1.233 50 I HN 0.549 nan 8.210 nan 0.000 0.462 51 G N 1.336 110.058 108.800 -0.129 0.000 2.532 51 G HA2 0.511 4.478 3.960 0.011 0.000 0.291 51 G HA3 0.511 4.478 3.960 0.011 0.000 0.291 51 G C -2.266 172.568 174.900 -0.110 0.000 1.349 51 G CA -1.303 43.727 45.100 -0.116 0.000 1.038 51 G HN 0.564 nan 8.290 nan 0.000 0.518 52 P HA 0.125 nan 4.420 nan 0.000 0.245 52 P C 0.830 178.076 177.300 -0.090 0.000 1.212 52 P CA 0.485 63.529 63.100 -0.093 0.000 0.774 52 P CB 0.471 32.122 31.700 -0.082 0.000 0.999 53 E N -0.401 119.747 120.200 -0.086 0.000 2.028 53 E HA -0.096 4.260 4.350 0.011 0.000 0.190 53 E C 1.081 177.617 176.600 -0.105 0.000 0.984 53 E CA 0.571 56.920 56.400 -0.085 0.000 0.800 53 E CB -0.946 28.712 29.700 -0.069 0.000 0.758 53 E HN 0.130 nan 8.360 nan 0.000 0.448 54 N N 2.243 120.886 118.700 -0.096 0.000 2.386 54 N HA -0.066 4.681 4.740 0.011 0.000 0.273 54 N C -1.762 173.642 175.510 -0.177 0.000 1.331 54 N CA -0.359 52.633 53.050 -0.097 0.000 0.891 54 N CB 0.765 39.230 38.487 -0.036 0.000 1.139 54 N HN 0.012 nan 8.380 nan 0.000 0.487 55 P HA 0.024 nan 4.420 nan 0.000 0.249 55 P C -0.610 176.405 177.300 -0.475 0.000 1.229 55 P CA 0.286 63.125 63.100 -0.435 0.000 0.788 55 P CB 0.052 31.451 31.700 -0.502 0.000 1.072 56 Y N 0.880 121.180 120.300 -0.001 0.000 2.335 56 Y HA 0.542 5.098 4.550 0.011 0.000 0.323 56 Y C 0.895 176.819 175.900 0.039 0.000 1.224 56 Y CA -0.493 57.631 58.100 0.040 0.000 1.241 56 Y CB 0.601 39.104 38.460 0.072 0.000 1.235 56 Y HN -0.127 nan 8.280 nan 0.000 0.492 57 N N -0.768 118.067 118.700 0.225 0.000 2.555 57 N HA 0.426 5.173 4.740 0.011 0.000 0.265 57 N C -1.907 173.702 175.510 0.164 0.000 1.135 57 N CA -0.432 52.712 53.050 0.157 0.000 0.925 57 N CB 1.658 40.183 38.487 0.062 0.000 1.662 57 N HN 0.559 nan 8.380 nan 0.000 0.489 58 T N 2.844 117.500 114.554 0.170 0.000 2.861 58 T HA 0.550 4.907 4.350 0.011 0.000 0.287 58 T C -2.778 171.942 174.700 0.033 0.000 1.003 58 T CA -1.029 61.138 62.100 0.112 0.000 0.977 58 T CB 1.959 70.885 68.868 0.095 0.000 0.996 58 T HN 0.291 nan 8.240 nan 0.000 0.448 59 P HA 0.225 nan 4.420 nan 0.000 0.268 59 P C -1.009 176.122 177.300 -0.282 0.000 1.204 59 P CA -0.330 62.689 63.100 -0.134 0.000 0.768 59 P CB 0.572 32.280 31.700 0.013 0.000 0.842 60 V N 5.486 125.157 119.914 -0.406 0.000 2.495 60 V HA 0.596 4.722 4.120 0.011 0.000 0.298 60 V C -1.154 174.630 176.094 -0.516 0.000 1.031 60 V CA -0.471 61.608 62.300 -0.368 0.000 0.871 60 V CB 0.250 31.940 31.823 -0.222 0.000 0.988 60 V HN 0.301 nan 8.190 nan 0.000 0.432 61 F N 4.244 124.164 119.950 -0.049 0.000 2.618 61 F HA 0.918 5.452 4.527 0.011 0.000 0.332 61 F C 0.390 176.162 175.800 -0.048 0.000 1.061 61 F CA -0.444 57.537 58.000 -0.032 0.000 0.974 61 F CB 2.164 41.152 39.000 -0.020 0.000 1.310 61 F HN 0.656 nan 8.300 nan 0.000 0.491 62 A N 1.911 124.827 122.820 0.160 0.000 2.398 62 A HA 0.850 5.177 4.320 0.011 0.000 0.301 62 A C -1.283 176.460 177.584 0.266 0.000 1.041 62 A CA -0.589 51.499 52.037 0.086 0.000 0.711 62 A CB 1.224 20.100 19.000 -0.207 0.000 1.240 62 A HN 0.819 nan 8.150 nan 0.000 0.420 63 I N -0.798 120.043 120.570 0.452 0.000 2.656 63 I HA 0.588 4.764 4.170 0.011 0.000 0.292 63 I C -0.693 175.646 176.117 0.370 0.000 1.144 63 I CA -0.721 60.885 61.300 0.511 0.000 1.038 63 I CB 2.049 40.169 38.000 0.200 0.000 1.244 63 I HN 0.485 nan 8.210 nan 0.000 0.420 64 K N 4.080 124.429 120.400 -0.085 0.000 2.090 64 K HA 0.438 4.765 4.320 0.011 0.000 0.250 64 K C -0.264 176.202 176.600 -0.222 0.000 1.004 64 K CA -0.881 55.115 56.287 -0.485 0.000 0.919 64 K CB 0.992 32.832 32.500 -1.100 0.000 1.045 64 K HN 0.551 nan 8.250 nan 0.000 0.471 65 K N 1.697 121.975 120.400 -0.204 0.000 2.090 65 K HA 0.160 4.486 4.320 0.011 0.000 0.250 65 K C -0.337 176.181 176.600 -0.135 0.000 1.004 65 K CA -0.290 55.921 56.287 -0.128 0.000 0.919 65 K CB 0.774 33.216 32.500 -0.097 0.000 1.045 65 K HN 0.403 nan 8.250 nan 0.000 0.471 66 K N 2.208 122.549 120.400 -0.098 0.000 2.363 66 K HA -0.025 4.301 4.320 0.011 0.000 0.289 66 K C -0.375 176.175 176.600 -0.084 0.000 1.063 66 K CA 0.143 56.376 56.287 -0.089 0.000 0.967 66 K CB 0.169 32.626 32.500 -0.072 0.000 0.987 66 K HN 0.504 nan 8.250 nan 0.000 0.473 67 D N 0.935 121.280 120.400 -0.090 0.000 3.028 67 D HA -0.157 4.490 4.640 0.011 0.000 0.211 67 D C -0.685 175.569 176.300 -0.077 0.000 1.136 67 D CA 1.527 55.480 54.000 -0.078 0.000 0.987 67 D CB -0.631 40.133 40.800 -0.060 0.000 1.128 67 D HN 0.400 nan 8.370 nan 0.000 0.406 68 S N -0.064 115.584 115.700 -0.087 0.000 2.143 68 S HA 0.221 4.698 4.470 0.011 0.000 0.188 68 S C -0.165 174.370 174.600 -0.109 0.000 1.431 68 S CA -0.113 58.040 58.200 -0.079 0.000 1.253 68 S CB 0.742 63.904 63.200 -0.062 0.000 1.137 68 S HN 0.310 nan 8.310 nan 0.000 0.457 69 T N 1.331 115.805 114.554 -0.134 0.000 2.800 69 T HA 0.206 4.562 4.350 0.011 0.000 0.283 69 T C -0.281 174.303 174.700 -0.193 0.000 0.999 69 T CA 0.168 62.148 62.100 -0.200 0.000 1.176 69 T CB 0.114 68.867 68.868 -0.191 0.000 0.973 69 T HN 0.351 nan 8.240 nan 0.000 0.519 70 K N 2.603 122.836 120.400 -0.277 0.000 2.653 70 K HA 0.098 4.424 4.320 0.011 0.000 0.274 70 K C -1.507 174.954 176.600 -0.231 0.000 0.974 70 K CA -0.653 55.516 56.287 -0.197 0.000 0.868 70 K CB 1.435 33.895 32.500 -0.068 0.000 1.408 70 K HN 0.748 nan 8.250 nan 0.000 0.397 71 W N 2.247 123.552 121.300 0.007 0.000 2.365 71 W HA 0.442 5.109 4.660 0.011 0.000 0.316 71 W C 0.516 177.040 176.519 0.009 0.000 1.164 71 W CA -0.506 56.845 57.345 0.010 0.000 1.204 71 W CB 1.223 30.693 29.460 0.016 0.000 1.213 71 W HN 0.290 nan 8.180 nan 0.000 0.539 72 R N 3.561 124.268 120.500 0.345 0.000 2.574 72 R HA 0.280 4.627 4.340 0.011 0.000 0.288 72 R C -0.713 175.679 176.300 0.154 0.000 1.004 72 R CA -0.907 55.302 56.100 0.181 0.000 0.895 72 R CB 1.370 31.735 30.300 0.109 0.000 1.191 72 R HN 0.469 nan 8.270 nan 0.000 0.444 73 K N 3.537 123.990 120.400 0.088 0.000 2.382 73 K HA 0.153 4.480 4.320 0.011 0.000 0.275 73 K C -1.224 175.399 176.600 0.037 0.000 1.009 73 K CA -0.273 56.036 56.287 0.037 0.000 0.970 73 K CB 0.624 33.115 32.500 -0.015 0.000 0.934 73 K HN 0.413 nan 8.250 nan 0.000 0.479 74 L N 5.116 126.360 121.223 0.036 0.000 2.457 74 L HA 0.309 4.655 4.340 0.011 0.000 0.266 74 L C -1.688 175.203 176.870 0.034 0.000 0.979 74 L CA -0.510 54.366 54.840 0.061 0.000 0.857 74 L CB 1.749 43.880 42.059 0.119 0.000 1.213 74 L HN 0.331 nan 8.230 nan 0.000 0.418 75 V N 3.599 123.462 119.914 -0.086 0.000 2.370 75 V HA 0.318 4.445 4.120 0.011 0.000 0.279 75 V C -0.354 175.582 176.094 -0.264 0.000 1.029 75 V CA -0.513 61.610 62.300 -0.296 0.000 0.870 75 V CB 1.512 32.964 31.823 -0.620 0.000 0.984 75 V HN 0.764 nan 8.190 nan 0.000 0.451 76 D N 3.998 124.337 120.400 -0.102 0.000 2.453 76 D HA 0.211 4.857 4.640 0.011 0.000 0.223 76 D C 0.249 176.540 176.300 -0.014 0.000 1.183 76 D CA -0.074 53.952 54.000 0.043 0.000 0.933 76 D CB 0.103 41.067 40.800 0.273 0.000 1.038 76 D HN 0.438 nan 8.370 nan 0.000 0.513 77 F N 2.195 122.250 119.950 0.174 0.000 2.696 77 F HA 0.245 4.779 4.527 0.011 0.000 0.296 77 F C 2.166 178.081 175.800 0.191 0.000 1.181 77 F CA -0.481 57.639 58.000 0.200 0.000 1.411 77 F CB 0.111 39.258 39.000 0.245 0.000 1.014 77 F HN 0.286 nan 8.300 nan 0.000 0.512 78 R N 0.551 121.223 120.500 0.287 0.000 2.096 78 R HA -0.232 4.114 4.340 0.011 0.000 0.240 78 R C 2.139 178.567 176.300 0.213 0.000 1.139 78 R CA 1.888 58.117 56.100 0.215 0.000 0.952 78 R CB -0.117 30.281 30.300 0.164 0.000 0.854 78 R HN 0.185 nan 8.270 nan 0.000 0.436 79 E N 0.119 120.452 120.200 0.221 0.000 2.047 79 E HA -0.161 4.195 4.350 0.011 0.000 0.191 79 E C 1.707 178.439 176.600 0.221 0.000 0.987 79 E CA 0.833 57.350 56.400 0.195 0.000 0.799 79 E CB -0.172 29.637 29.700 0.181 0.000 0.752 79 E HN 0.157 nan 8.360 nan 0.000 0.449 80 L N 0.945 122.351 121.223 0.304 0.000 2.083 80 L HA -0.134 4.213 4.340 0.011 0.000 0.209 80 L C 1.422 178.505 176.870 0.355 0.000 1.083 80 L CA 1.724 56.764 54.840 0.333 0.000 0.752 80 L CB -0.658 41.669 42.059 0.447 0.000 0.899 80 L HN 0.110 nan 8.230 nan 0.000 0.433 81 N N 0.145 119.048 118.700 0.339 0.000 2.188 81 N HA -0.167 4.580 4.740 0.011 0.000 0.184 81 N C 1.703 177.306 175.510 0.155 0.000 1.018 81 N CA 1.316 54.505 53.050 0.233 0.000 0.858 81 N CB -0.208 38.378 38.487 0.165 0.000 0.989 81 N HN 0.472 nan 8.380 nan 0.000 0.426 82 K N 0.583 121.070 120.400 0.145 0.000 2.211 82 K HA 0.005 4.332 4.320 0.011 0.000 0.203 82 K C 1.537 178.193 176.600 0.092 0.000 1.050 82 K CA 0.834 57.181 56.287 0.100 0.000 0.945 82 K CB 0.046 32.603 32.500 0.095 0.000 0.732 82 K HN 0.174 nan 8.250 nan 0.000 0.451 83 R N 0.163 120.735 120.500 0.120 0.000 2.334 83 R HA 0.083 4.430 4.340 0.011 0.000 0.216 83 R C 0.147 176.515 176.300 0.114 0.000 0.905 83 R CA 0.155 56.309 56.100 0.090 0.000 1.064 83 R CB 0.592 30.930 30.300 0.063 0.000 1.046 83 R HN -0.030 nan 8.270 nan 0.000 0.508 84 T N 2.053 116.718 114.554 0.186 0.000 2.909 84 T HA 0.084 4.441 4.350 0.011 0.000 0.289 84 T C 0.104 174.825 174.700 0.036 0.000 1.005 84 T CA -0.638 61.599 62.100 0.228 0.000 1.084 84 T CB 1.431 70.545 68.868 0.410 0.000 0.975 84 T HN 0.220 nan 8.240 nan 0.000 0.509 85 Q N 2.148 121.892 119.800 -0.093 0.000 2.540 85 Q HA 0.110 4.456 4.340 0.011 0.000 0.256 85 Q C -0.770 174.973 176.000 -0.428 0.000 1.084 85 Q CA -0.300 55.340 55.803 -0.270 0.000 0.956 85 Q CB 0.406 28.908 28.738 -0.393 0.000 1.303 85 Q HN 0.429 nan 8.270 nan 0.000 0.509 86 D N 0.402 120.594 120.400 -0.346 0.000 2.313 86 D HA 0.336 4.983 4.640 0.011 0.000 0.247 86 D C -0.787 175.232 176.300 -0.469 0.000 1.094 86 D CA 0.103 53.953 54.000 -0.250 0.000 0.925 86 D CB 0.513 41.253 40.800 -0.100 0.000 1.188 86 D HN 0.352 nan 8.370 nan 0.000 0.430 87 F N -0.347 119.560 119.950 -0.072 0.000 2.611 87 F HA 0.286 4.820 4.527 0.011 0.000 0.324 87 F C 0.169 176.003 175.800 0.057 0.000 1.061 87 F CA -1.221 56.761 58.000 -0.030 0.000 0.954 87 F CB 1.235 40.162 39.000 -0.122 0.000 1.301 87 F HN 0.242 nan 8.300 nan 0.000 0.482 88 W N 3.041 124.412 121.300 0.119 0.000 2.304 88 W HA 0.200 4.867 4.660 0.011 0.000 0.313 88 W C -0.425 176.113 176.519 0.030 0.000 1.323 88 W CA -0.325 57.047 57.345 0.045 0.000 1.223 88 W CB 0.800 30.277 29.460 0.028 0.000 1.237 88 W HN 0.576 nan 8.180 nan 0.000 0.535 89 E N 4.613 124.397 120.200 -0.693 0.000 2.052 89 E HA 0.080 4.437 4.350 0.011 0.000 0.283 89 E C 0.912 177.089 176.600 -0.706 0.000 1.071 89 E CA -0.252 55.815 56.400 -0.556 0.000 0.851 89 E CB 0.890 30.308 29.700 -0.470 0.000 1.066 89 E HN 0.484 nan 8.360 nan 0.000 0.396 90 V N 2.395 122.107 119.914 -0.336 0.000 3.590 90 V HA -0.004 4.122 4.120 0.011 0.000 0.272 90 V C -0.051 175.972 176.094 -0.118 0.000 1.233 90 V CA 0.630 62.843 62.300 -0.145 0.000 1.182 90 V CB -1.577 30.261 31.823 0.024 0.000 0.901 90 V HN 0.697 nan 8.190 nan 0.000 0.485 91 Q N -0.633 119.054 119.800 -0.188 0.000 2.593 91 Q HA 0.516 4.862 4.340 0.011 0.000 0.242 91 Q C -1.258 174.680 176.000 -0.103 0.000 0.944 91 Q CA -0.671 55.071 55.803 -0.101 0.000 1.041 91 Q CB 1.061 29.766 28.738 -0.054 0.000 1.588 91 Q HN 0.164 nan 8.270 nan 0.000 0.464 92 L N 1.234 122.425 121.223 -0.053 0.000 3.927 92 L HA 0.380 4.727 4.340 0.011 0.000 0.374 92 L C 0.371 177.245 176.870 0.006 0.000 1.168 92 L CA 0.335 55.155 54.840 -0.034 0.000 1.318 92 L CB 1.512 43.520 42.059 -0.086 0.000 1.640 92 L HN 0.858 nan 8.230 nan 0.000 0.634 93 G N 1.820 110.625 108.800 0.008 0.000 2.350 93 G HA2 0.515 4.482 3.960 0.011 0.000 0.306 93 G HA3 0.515 4.482 3.960 0.011 0.000 0.306 93 G C -0.405 174.510 174.900 0.026 0.000 1.094 93 G CA -0.211 44.887 45.100 -0.003 0.000 0.953 93 G HN 0.073 nan 8.290 nan 0.000 0.420 94 I N 3.921 124.482 120.570 -0.015 0.000 2.325 94 I HA 0.180 4.356 4.170 0.011 0.000 0.291 94 I C -1.948 174.051 176.117 -0.196 0.000 1.019 94 I CA -1.913 59.322 61.300 -0.108 0.000 1.302 94 I CB 1.817 39.755 38.000 -0.103 0.000 1.401 94 I HN 0.239 nan 8.210 nan 0.000 0.485 95 P HA -0.014 nan 4.420 nan 0.000 0.268 95 P C -0.657 176.513 177.300 -0.218 0.000 1.204 95 P CA 0.215 63.196 63.100 -0.198 0.000 0.768 95 P CB 0.292 31.922 31.700 -0.116 0.000 0.842 96 H N 5.787 124.634 119.070 -0.372 0.000 2.467 96 H HA 0.169 4.731 4.556 0.011 0.000 0.326 96 H C -1.541 173.401 175.328 -0.644 0.000 1.094 96 H CA -2.239 53.473 56.048 -0.561 0.000 1.253 96 H CB 1.656 31.086 29.762 -0.554 0.000 1.439 96 H HN 0.278 nan 8.280 nan 0.000 0.479 97 P HA -0.135 nan 4.420 nan 0.000 0.219 97 P C 0.881 177.819 177.300 -0.604 0.000 1.146 97 P CA 1.317 63.769 63.100 -1.080 0.000 0.808 97 P CB 0.113 30.587 31.700 -2.044 0.000 0.779 98 A N -0.086 122.552 122.820 -0.303 0.000 2.206 98 A HA 0.180 4.506 4.320 0.011 0.000 0.211 98 A C 2.334 180.150 177.584 0.386 0.000 1.158 98 A CA 1.097 53.303 52.037 0.282 0.000 0.761 98 A CB -1.389 17.953 19.000 0.570 0.000 0.801 98 A HN 0.320 nan 8.150 nan 0.000 0.473 99 G N -0.686 108.147 108.800 0.054 0.000 2.777 99 G HA2 0.289 4.256 3.960 0.011 0.000 0.211 99 G HA3 0.289 4.256 3.960 0.011 0.000 0.211 99 G C 0.554 175.554 174.900 0.166 0.000 1.149 99 G CA -0.190 44.870 45.100 -0.066 0.000 0.785 99 G HN 0.404 nan 8.290 nan 0.000 0.536 100 L N 0.692 122.056 121.223 0.235 0.000 2.417 100 L HA 0.334 4.680 4.340 0.011 0.000 0.268 100 L C 0.242 177.293 176.870 0.302 0.000 1.158 100 L CA -0.287 54.688 54.840 0.225 0.000 0.819 100 L CB 1.130 43.267 42.059 0.131 0.000 1.112 100 L HN -0.021 nan 8.230 nan 0.000 0.458 101 K N 1.572 122.085 120.400 0.189 0.000 2.098 101 K HA 0.322 4.649 4.320 0.011 0.000 0.258 101 K C -0.520 176.052 176.600 -0.047 0.000 0.973 101 K CA -1.118 55.260 56.287 0.151 0.000 0.898 101 K CB 1.297 33.888 32.500 0.152 0.000 1.057 101 K HN 0.160 nan 8.250 nan 0.000 0.447 102 K N 2.508 122.875 120.400 -0.055 0.000 2.412 102 K HA 0.066 4.393 4.320 0.011 0.000 0.281 102 K C -0.576 175.964 176.600 -0.099 0.000 1.027 102 K CA 0.515 56.709 56.287 -0.155 0.000 0.989 102 K CB 0.401 32.895 32.500 -0.009 0.000 0.935 102 K HN 0.291 nan 8.250 nan 0.000 0.475 103 K N 3.187 123.505 120.400 -0.137 0.000 2.371 103 K HA 0.176 4.502 4.320 0.011 0.000 0.251 103 K C 0.580 177.105 176.600 -0.124 0.000 0.934 103 K CA -0.637 55.579 56.287 -0.119 0.000 0.798 103 K CB 1.741 34.150 32.500 -0.151 0.000 1.204 103 K HN 0.471 nan 8.250 nan 0.000 0.427 104 K N 0.794 121.127 120.400 -0.111 0.000 2.026 104 K HA -0.024 4.303 4.320 0.011 0.000 0.208 104 K C -0.022 176.473 176.600 -0.174 0.000 1.048 104 K CA 1.310 57.538 56.287 -0.098 0.000 0.929 104 K CB 0.224 32.679 32.500 -0.073 0.000 0.713 104 K HN 0.467 nan 8.250 nan 0.000 0.439 105 S N -0.176 115.324 115.700 -0.333 0.000 2.526 105 S HA 0.528 5.004 4.470 0.011 0.000 0.293 105 S C -1.263 172.798 174.600 -0.899 0.000 1.092 105 S CA -0.962 56.861 58.200 -0.628 0.000 0.980 105 S CB 2.654 65.341 63.200 -0.855 0.000 1.048 105 S HN 0.013 nan 8.310 nan 0.000 0.483 106 V N 1.778 121.062 119.914 -1.050 0.000 2.971 106 V HA 0.746 4.873 4.120 0.011 0.000 0.309 106 V C -0.688 174.856 176.094 -0.915 0.000 1.130 106 V CA -0.561 61.103 62.300 -1.060 0.000 0.964 106 V CB 2.529 33.661 31.823 -1.152 0.000 1.029 106 V HN 0.946 nan 8.190 nan 0.000 0.427 107 T N 2.297 116.555 114.554 -0.493 0.000 2.993 107 T HA 0.535 4.892 4.350 0.011 0.000 0.312 107 T C -1.054 173.529 174.700 -0.195 0.000 1.115 107 T CA -0.456 61.520 62.100 -0.208 0.000 1.027 107 T CB 1.898 70.779 68.868 0.020 0.000 1.116 107 T HN 0.367 nan 8.240 nan 0.000 0.464 108 V N 4.494 124.386 119.914 -0.037 0.000 2.334 108 V HA 0.462 4.589 4.120 0.011 0.000 0.281 108 V C -0.331 175.816 176.094 0.088 0.000 1.016 108 V CA -0.719 61.618 62.300 0.061 0.000 0.832 108 V CB 0.934 32.887 31.823 0.218 0.000 0.999 108 V HN 0.696 nan 8.190 nan 0.000 0.439 109 L N 5.465 126.735 121.223 0.077 0.000 2.295 109 L HA 0.557 4.904 4.340 0.011 0.000 0.285 109 L C -0.022 176.917 176.870 0.114 0.000 1.035 109 L CA -0.599 54.290 54.840 0.082 0.000 0.806 109 L CB 1.558 43.642 42.059 0.041 0.000 1.214 109 L HN 0.679 nan 8.230 nan 0.000 0.426 110 D N 3.036 123.500 120.400 0.107 0.000 2.198 110 D HA 0.252 4.899 4.640 0.011 0.000 0.245 110 D C 0.022 176.376 176.300 0.089 0.000 1.079 110 D CA -0.482 53.583 54.000 0.107 0.000 0.854 110 D CB 2.398 43.254 40.800 0.093 0.000 1.148 110 D HN 0.270 nan 8.370 nan 0.000 0.456 111 V N 0.480 120.449 119.914 0.092 0.000 2.666 111 V HA 0.479 4.606 4.120 0.011 0.000 0.306 111 V C 1.242 177.396 176.094 0.100 0.000 1.156 111 V CA -0.090 62.262 62.300 0.086 0.000 1.274 111 V CB 0.345 32.216 31.823 0.079 0.000 1.536 111 V HN 0.625 nan 8.190 nan 0.000 0.640 112 G N 0.738 109.598 108.800 0.100 0.000 2.402 112 G HA2 -0.114 3.853 3.960 0.011 0.000 0.216 112 G HA3 -0.114 3.853 3.960 0.011 0.000 0.216 112 G C 0.858 175.905 174.900 0.245 0.000 1.162 112 G CA 1.068 46.241 45.100 0.123 0.000 0.777 112 G HN 0.554 nan 8.290 nan 0.000 0.539 113 D N 0.822 121.334 120.400 0.187 0.000 2.340 113 D HA 0.229 4.876 4.640 0.011 0.000 0.220 113 D C 2.477 178.805 176.300 0.047 0.000 1.039 113 D CA 0.576 54.658 54.000 0.137 0.000 0.866 113 D CB 0.123 40.951 40.800 0.046 0.000 0.913 113 D HN 0.270 nan 8.370 nan 0.000 0.523 114 A N 0.979 123.882 122.820 0.138 0.000 1.958 114 A HA -0.280 4.047 4.320 0.011 0.000 0.221 114 A C 2.027 179.675 177.584 0.108 0.000 1.178 114 A CA 1.612 53.712 52.037 0.104 0.000 0.642 114 A CB -1.182 17.885 19.000 0.110 0.000 0.816 114 A HN 0.492 nan 8.150 nan 0.000 0.453 115 Y N -2.927 117.436 120.300 0.106 0.000 2.207 115 Y HA -0.119 4.438 4.550 0.011 0.000 0.287 115 Y C 1.903 177.941 175.900 0.229 0.000 1.156 115 Y CA 1.094 59.270 58.100 0.127 0.000 1.182 115 Y CB -1.033 37.484 38.460 0.096 0.000 0.979 115 Y HN 0.226 nan 8.280 nan 0.000 0.521 116 F N 0.535 119.908 119.950 -0.961 0.000 2.771 116 F HA -0.014 4.520 4.527 0.011 0.000 0.299 116 F C 1.350 177.020 175.800 -0.217 0.000 1.177 116 F CA 0.376 57.997 58.000 -0.632 0.000 1.450 116 F CB 0.170 38.741 39.000 -0.714 0.000 1.114 116 F HN 0.120 nan 8.300 nan 0.000 0.587 117 S N -0.873 114.790 115.700 -0.061 0.000 2.559 117 S HA 0.191 4.668 4.470 0.011 0.000 0.226 117 S C 0.120 174.722 174.600 0.002 0.000 1.000 117 S CA -0.198 57.981 58.200 -0.036 0.000 0.948 117 S CB 0.629 63.834 63.200 0.008 0.000 0.870 117 S HN -0.129 nan 8.310 nan 0.000 0.497 118 V N 5.433 125.363 119.914 0.026 0.000 2.407 118 V HA 0.335 4.462 4.120 0.011 0.000 0.278 118 V C -2.206 173.918 176.094 0.049 0.000 1.037 118 V CA -2.178 60.157 62.300 0.058 0.000 0.900 118 V CB 1.205 33.081 31.823 0.089 0.000 0.983 118 V HN 0.148 nan 8.190 nan 0.000 0.459 119 P HA 0.126 nan 4.420 nan 0.000 0.271 119 P C -0.791 176.547 177.300 0.064 0.000 1.218 119 P CA -0.333 62.794 63.100 0.045 0.000 0.780 119 P CB 1.325 33.055 31.700 0.050 0.000 0.901 120 L N 2.620 123.877 121.223 0.058 0.000 2.325 120 L HA 0.380 4.727 4.340 0.011 0.000 0.279 120 L C 0.103 177.020 176.870 0.078 0.000 1.054 120 L CA -0.545 54.332 54.840 0.062 0.000 0.804 120 L CB 0.349 42.424 42.059 0.027 0.000 1.200 120 L HN 0.269 nan 8.230 nan 0.000 0.436 121 D N 2.569 123.029 120.400 0.100 0.000 2.662 121 D HA -0.140 4.507 4.640 0.011 0.000 0.233 121 D C 1.075 177.449 176.300 0.124 0.000 1.129 121 D CA 0.638 54.709 54.000 0.118 0.000 0.851 121 D CB 0.837 41.723 40.800 0.144 0.000 1.152 121 D HN 0.717 nan 8.370 nan 0.000 0.507 122 E N 2.686 122.938 120.200 0.087 0.000 2.086 122 E HA -0.236 4.121 4.350 0.011 0.000 0.200 122 E C 0.870 177.503 176.600 0.056 0.000 1.012 122 E CA 1.874 58.310 56.400 0.060 0.000 0.812 122 E CB 0.054 29.780 29.700 0.043 0.000 0.743 122 E HN 0.545 nan 8.360 nan 0.000 0.453 123 D N -1.157 119.296 120.400 0.088 0.000 2.371 123 D HA -0.098 4.549 4.640 0.011 0.000 0.221 123 D C 1.059 177.421 176.300 0.104 0.000 0.986 123 D CA 0.416 54.462 54.000 0.075 0.000 0.899 123 D CB -0.110 40.755 40.800 0.108 0.000 0.902 123 D HN 0.248 nan 8.370 nan 0.000 0.530 124 F N 1.067 121.025 119.950 0.013 0.000 2.714 124 F HA 0.164 4.698 4.527 0.011 0.000 0.294 124 F C 1.953 177.719 175.800 -0.056 0.000 1.120 124 F CA -0.042 58.003 58.000 0.074 0.000 1.398 124 F CB 0.286 39.342 39.000 0.093 0.000 1.120 124 F HN -0.264 nan 8.300 nan 0.000 0.589 125 R N 1.035 121.514 120.500 -0.036 0.000 2.117 125 R HA -0.215 4.132 4.340 0.011 0.000 0.243 125 R C 2.198 178.385 176.300 -0.188 0.000 1.143 125 R CA 1.922 57.976 56.100 -0.076 0.000 0.968 125 R CB -0.606 29.686 30.300 -0.013 0.000 0.863 125 R HN 0.378 nan 8.270 nan 0.000 0.444 126 K N 0.021 120.216 120.400 -0.341 0.000 2.211 126 K HA -0.180 4.147 4.320 0.011 0.000 0.204 126 K C 1.037 177.388 176.600 -0.416 0.000 1.047 126 K CA 1.602 57.671 56.287 -0.362 0.000 0.935 126 K CB -0.301 31.929 32.500 -0.451 0.000 0.728 126 K HN 0.226 nan 8.250 nan 0.000 0.452 127 Y N 2.225 122.236 120.300 -0.482 0.000 2.578 127 Y HA -0.003 4.554 4.550 0.011 0.000 0.297 127 Y C 2.018 177.788 175.900 -0.217 0.000 1.176 127 Y CA 0.988 58.739 58.100 -0.582 0.000 1.315 127 Y CB -0.126 37.743 38.460 -0.985 0.000 1.031 127 Y HN 0.326 nan 8.280 nan 0.000 0.524 128 T N -2.912 111.659 114.554 0.029 0.000 3.105 128 T HA 0.497 4.854 4.350 0.011 0.000 0.253 128 T C 0.879 175.871 174.700 0.486 0.000 1.047 128 T CA -0.039 62.257 62.100 0.327 0.000 0.944 128 T CB -0.441 68.591 68.868 0.274 0.000 1.016 128 T HN 0.174 nan 8.240 nan 0.000 0.544 129 A N 1.903 124.885 122.820 0.270 0.000 2.540 129 A HA 0.520 4.846 4.320 0.011 0.000 0.239 129 A C -0.022 177.727 177.584 0.275 0.000 1.061 129 A CA -0.337 51.806 52.037 0.176 0.000 0.758 129 A CB -0.585 18.469 19.000 0.089 0.000 0.991 129 A HN 0.766 nan 8.150 nan 0.000 0.502 130 F N -0.518 119.516 119.950 0.141 0.000 2.650 130 F HA 0.854 5.388 4.527 0.011 0.000 0.320 130 F C -0.301 175.538 175.800 0.066 0.000 1.091 130 F CA -0.883 57.168 58.000 0.085 0.000 0.962 130 F CB 1.468 40.513 39.000 0.076 0.000 1.363 130 F HN 0.324 nan 8.300 nan 0.000 0.482 131 T N 2.378 117.082 114.554 0.250 0.000 2.879 131 T HA 0.517 4.874 4.350 0.011 0.000 0.290 131 T C -0.579 174.217 174.700 0.161 0.000 0.993 131 T CA -0.381 61.784 62.100 0.108 0.000 0.975 131 T CB 1.384 70.259 68.868 0.013 0.000 0.981 131 T HN 0.579 nan 8.240 nan 0.000 0.439 132 I N 6.071 126.735 120.570 0.156 0.000 2.322 132 I HA 0.234 4.411 4.170 0.011 0.000 0.292 132 I C -1.724 174.417 176.117 0.040 0.000 1.060 132 I CA -2.212 59.162 61.300 0.124 0.000 1.309 132 I CB 0.913 39.013 38.000 0.167 0.000 1.415 132 I HN 0.316 nan 8.210 nan 0.000 0.492 133 P HA -0.000 nan 4.420 nan 0.000 0.268 133 P C -0.434 176.860 177.300 -0.010 0.000 1.208 133 P CA -0.189 62.906 63.100 -0.009 0.000 0.777 133 P CB 0.725 32.416 31.700 -0.015 0.000 0.875 134 S N 2.537 118.228 115.700 -0.016 0.000 2.541 134 S HA 0.451 4.928 4.470 0.011 0.000 0.283 134 S C 0.689 175.280 174.600 -0.014 0.000 1.196 134 S CA -0.915 57.276 58.200 -0.016 0.000 1.062 134 S CB 0.334 63.521 63.200 -0.021 0.000 1.009 134 S HN 0.418 nan 8.310 nan 0.000 0.502 135 I N 0.611 121.174 120.570 -0.012 0.000 2.634 135 I HA 0.363 4.539 4.170 0.011 0.000 0.284 135 I C 0.211 176.324 176.117 -0.008 0.000 1.124 135 I CA 0.073 61.368 61.300 -0.009 0.000 1.417 135 I CB -0.772 37.223 38.000 -0.008 0.000 1.396 135 I HN 0.906 nan 8.210 nan 0.000 0.571 136 N N 2.865 121.562 118.700 -0.005 0.000 2.900 136 N HA -0.263 4.484 4.740 0.011 0.000 0.240 136 N C 0.046 175.551 175.510 -0.007 0.000 0.953 136 N CA 1.280 54.328 53.050 -0.004 0.000 0.950 136 N CB -1.609 36.875 38.487 -0.004 0.000 1.102 136 N HN 0.824 nan 8.380 nan 0.000 0.593 137 N N -0.310 118.384 118.700 -0.010 0.000 2.721 137 N HA -0.217 4.529 4.740 0.011 0.000 0.249 137 N C 0.113 175.613 175.510 -0.017 0.000 1.072 137 N CA 1.420 54.461 53.050 -0.015 0.000 0.710 137 N CB -1.098 37.381 38.487 -0.013 0.000 0.993 137 N HN 0.684 nan 8.380 nan 0.000 0.547 138 E N -0.816 119.374 120.200 -0.016 0.000 2.460 138 E HA 0.027 4.384 4.350 0.011 0.000 0.200 138 E C 0.773 177.361 176.600 -0.021 0.000 1.011 138 E CA 0.705 57.095 56.400 -0.017 0.000 0.912 138 E CB 0.534 30.226 29.700 -0.013 0.000 0.953 138 E HN 0.583 nan 8.360 nan 0.000 0.494 139 T N -0.957 113.582 114.554 -0.025 0.000 2.906 139 T HA 0.481 4.837 4.350 0.011 0.000 0.295 139 T C -2.949 171.729 174.700 -0.037 0.000 1.075 139 T CA -2.348 59.734 62.100 -0.031 0.000 1.005 139 T CB 1.938 70.788 68.868 -0.030 0.000 1.136 139 T HN -0.324 nan 8.240 nan 0.000 0.498 140 P HA 0.353 nan 4.420 nan 0.000 0.268 140 P C 0.598 177.863 177.300 -0.059 0.000 1.205 140 P CA 0.015 63.082 63.100 -0.055 0.000 0.771 140 P CB 0.144 31.806 31.700 -0.063 0.000 0.858 141 G N 2.537 111.302 108.800 -0.058 0.000 2.559 141 G HA2 0.170 4.137 3.960 0.011 0.000 0.235 141 G HA3 0.170 4.137 3.960 0.011 0.000 0.235 141 G C -0.120 174.728 174.900 -0.086 0.000 1.266 141 G CA -0.562 44.505 45.100 -0.055 0.000 0.847 141 G HN 0.467 nan 8.290 nan 0.000 0.583 142 I N 2.014 122.536 120.570 -0.080 0.000 2.379 142 I HA 0.166 4.343 4.170 0.011 0.000 0.290 142 I C 0.425 176.397 176.117 -0.242 0.000 1.063 142 I CA -0.331 60.868 61.300 -0.167 0.000 1.351 142 I CB 0.574 38.511 38.000 -0.105 0.000 1.410 142 I HN 0.197 nan 8.210 nan 0.000 0.505 143 R N 6.692 126.972 120.500 -0.368 0.000 2.265 143 R HA 0.504 4.851 4.340 0.011 0.000 0.319 143 R C -1.208 174.711 176.300 -0.635 0.000 1.006 143 R CA -0.542 55.324 56.100 -0.390 0.000 0.880 143 R CB 1.308 31.450 30.300 -0.263 0.000 1.077 143 R HN 0.455 nan 8.270 nan 0.000 0.454 144 Y N 0.382 120.313 120.300 -0.616 0.000 2.633 144 Y HA 0.307 4.864 4.550 0.011 0.000 0.339 144 Y C 0.214 175.722 175.900 -0.654 0.000 1.045 144 Y CA -0.823 56.851 58.100 -0.711 0.000 1.098 144 Y CB 2.328 40.161 38.460 -1.045 0.000 1.296 144 Y HN 0.461 nan 8.280 nan 0.000 0.494 145 Q N -0.217 119.477 119.800 -0.178 0.000 2.435 145 Q HA 0.484 4.831 4.340 0.011 0.000 0.282 145 Q C -2.240 173.779 176.000 0.032 0.000 1.020 145 Q CA -1.080 54.717 55.803 -0.011 0.000 0.820 145 Q CB 1.977 30.708 28.738 -0.010 0.000 1.436 145 Q HN 0.637 nan 8.270 nan 0.000 0.395 146 Y N 1.281 121.672 120.300 0.152 0.000 2.304 146 Y HA 0.270 4.827 4.550 0.011 0.000 0.327 146 Y C 0.873 176.785 175.900 0.022 0.000 1.209 146 Y CA 0.106 58.276 58.100 0.116 0.000 1.299 146 Y CB 1.092 39.642 38.460 0.149 0.000 1.249 146 Y HN 0.733 nan 8.280 nan 0.000 0.519 147 N N 0.703 119.487 118.700 0.140 0.000 2.227 147 N HA 0.086 4.833 4.740 0.011 0.000 0.196 147 N C -0.616 174.920 175.510 0.045 0.000 1.142 147 N CA 0.420 53.503 53.050 0.056 0.000 0.887 147 N CB 1.018 39.504 38.487 -0.002 0.000 1.022 147 N HN 0.377 nan 8.380 nan 0.000 0.500 148 V N -1.999 117.955 119.914 0.068 0.000 3.126 148 V HA 0.538 4.664 4.120 0.011 0.000 0.314 148 V C 0.097 176.240 176.094 0.082 0.000 1.138 148 V CA -1.182 61.128 62.300 0.017 0.000 1.034 148 V CB 1.557 33.287 31.823 -0.155 0.000 1.075 148 V HN -0.137 nan 8.190 nan 0.000 0.442 149 L N 2.169 123.468 121.223 0.126 0.000 2.615 149 L HA 0.269 4.616 4.340 0.011 0.000 0.271 149 L C -2.201 174.848 176.870 0.298 0.000 1.183 149 L CA -0.871 54.102 54.840 0.221 0.000 0.933 149 L CB -0.146 42.111 42.059 0.330 0.000 1.199 149 L HN 0.477 nan 8.230 nan 0.000 0.487 150 P HA 0.050 nan 4.420 nan 0.000 0.275 150 P C -0.789 176.664 177.300 0.254 0.000 1.228 150 P CA -0.486 62.564 63.100 -0.083 0.000 0.786 150 P CB 0.590 31.843 31.700 -0.744 0.000 0.927 151 Q N 1.609 121.626 119.800 0.361 0.000 2.297 151 Q HA 0.310 4.657 4.340 0.011 0.000 0.267 151 Q C 0.922 177.032 176.000 0.185 0.000 1.006 151 Q CA 0.868 56.804 55.803 0.223 0.000 0.896 151 Q CB -0.442 28.390 28.738 0.156 0.000 1.186 151 Q HN 0.820 nan 8.270 nan 0.000 0.392 152 G N 3.564 112.405 108.800 0.068 0.000 2.195 152 G HA2 -0.280 3.687 3.960 0.011 0.000 0.246 152 G HA3 -0.280 3.687 3.960 0.011 0.000 0.246 152 G C -0.556 174.460 174.900 0.192 0.000 0.984 152 G CA 0.026 45.207 45.100 0.136 0.000 0.633 152 G HN 0.710 nan 8.290 nan 0.000 0.525 153 W N 2.013 123.248 121.300 -0.108 0.000 2.261 153 W HA 0.626 5.292 4.660 0.011 0.000 0.323 153 W C 1.358 177.776 176.519 -0.169 0.000 1.243 153 W CA -0.379 56.827 57.345 -0.231 0.000 1.210 153 W CB 0.863 30.039 29.460 -0.474 0.000 1.149 153 W HN 0.075 nan 8.180 nan 0.000 0.562 154 K N 2.415 122.335 120.400 -0.800 0.000 2.089 154 K HA -0.182 4.145 4.320 0.011 0.000 0.210 154 K C 1.715 177.641 176.600 -1.123 0.000 1.048 154 K CA 2.089 57.907 56.287 -0.782 0.000 0.926 154 K CB -0.596 31.597 32.500 -0.511 0.000 0.714 154 K HN 0.747 nan 8.250 nan 0.000 0.448 155 G N -0.980 106.538 108.800 -2.137 0.000 2.939 155 G HA2 -0.038 3.928 3.960 0.011 0.000 0.210 155 G HA3 -0.038 3.928 3.960 0.011 0.000 0.210 155 G C 1.156 175.401 174.900 -1.091 0.000 1.160 155 G CA 0.114 43.881 45.100 -2.221 0.000 0.770 155 G HN 0.213 nan 8.290 nan 0.000 0.543 156 S N 1.876 117.232 115.700 -0.573 0.000 2.353 156 S HA -0.099 4.378 4.470 0.011 0.000 0.222 156 S C 0.083 174.558 174.600 -0.209 0.000 1.035 156 S CA 1.545 59.667 58.200 -0.129 0.000 1.025 156 S CB -0.774 62.441 63.200 0.025 0.000 0.902 156 S HN 0.283 nan 8.310 nan 0.000 0.440 157 P HA -0.074 nan 4.420 nan 0.000 0.214 157 P C 1.521 178.687 177.300 -0.223 0.000 1.163 157 P CA 1.621 64.568 63.100 -0.255 0.000 0.889 157 P CB -0.135 31.397 31.700 -0.280 0.000 0.790 158 A N -1.005 121.636 122.820 -0.299 0.000 1.930 158 A HA -0.146 4.181 4.320 0.011 0.000 0.217 158 A C 2.220 179.715 177.584 -0.149 0.000 1.175 158 A CA 1.365 53.274 52.037 -0.214 0.000 0.627 158 A CB -1.562 17.303 19.000 -0.225 0.000 0.815 158 A HN 0.104 nan 8.150 nan 0.000 0.443 159 I N 0.628 121.067 120.570 -0.217 0.000 2.353 159 I HA -0.216 3.961 4.170 0.011 0.000 0.248 159 I C 2.874 178.980 176.117 -0.017 0.000 1.119 159 I CA 1.450 62.697 61.300 -0.087 0.000 1.417 159 I CB -0.307 37.652 38.000 -0.068 0.000 1.078 159 I HN 0.512 nan 8.210 nan 0.000 0.421 160 S N 0.479 116.174 115.700 -0.009 0.000 2.355 160 S HA -0.240 4.237 4.470 0.011 0.000 0.222 160 S C 1.979 176.588 174.600 0.016 0.000 1.031 160 S CA 0.899 59.124 58.200 0.041 0.000 0.993 160 S CB -0.478 62.782 63.200 0.101 0.000 0.859 160 S HN 0.304 nan 8.310 nan 0.000 0.453 161 Q N 1.473 121.266 119.800 -0.011 0.000 2.096 161 Q HA -0.012 4.335 4.340 0.011 0.000 0.204 161 Q C 2.481 178.489 176.000 0.012 0.000 0.982 161 Q CA 1.667 57.468 55.803 -0.003 0.000 0.850 161 Q CB -0.898 27.826 28.738 -0.025 0.000 0.901 161 Q HN 0.649 nan 8.270 nan 0.000 0.422 162 S N -0.886 114.822 115.700 0.012 0.000 2.368 162 S HA -0.144 4.333 4.470 0.011 0.000 0.225 162 S C 1.934 176.532 174.600 -0.002 0.000 1.030 162 S CA 1.467 59.681 58.200 0.024 0.000 0.999 162 S CB -0.217 63.006 63.200 0.038 0.000 0.844 162 S HN 0.418 nan 8.310 nan 0.000 0.459 163 S N 1.191 116.884 115.700 -0.012 0.000 2.368 163 S HA -0.075 4.402 4.470 0.011 0.000 0.224 163 S C 1.809 176.357 174.600 -0.086 0.000 1.029 163 S CA 1.520 59.690 58.200 -0.050 0.000 0.988 163 S CB -0.441 62.745 63.200 -0.023 0.000 0.838 163 S HN 0.560 nan 8.310 nan 0.000 0.462 164 M N 2.167 121.743 119.600 -0.041 0.000 2.117 164 M HA -0.093 4.394 4.480 0.011 0.000 0.262 164 M C 1.975 178.254 176.300 -0.034 0.000 1.065 164 M CA 1.648 56.926 55.300 -0.037 0.000 1.114 164 M CB -1.354 31.252 32.600 0.010 0.000 1.361 164 M HN 0.181 nan 8.290 nan 0.000 0.408 165 T N 0.599 115.149 114.554 -0.007 0.000 2.652 165 T HA -0.170 4.186 4.350 0.011 0.000 0.267 165 T C 1.838 176.526 174.700 -0.019 0.000 1.039 165 T CA 1.780 63.888 62.100 0.014 0.000 1.153 165 T CB -0.246 68.644 68.868 0.036 0.000 0.863 165 T HN 0.425 nan 8.240 nan 0.000 0.428 166 K N 0.359 120.722 120.400 -0.062 0.000 2.103 166 K HA -0.075 4.252 4.320 0.011 0.000 0.207 166 K C 2.196 178.684 176.600 -0.187 0.000 1.048 166 K CA 1.006 57.229 56.287 -0.107 0.000 0.930 166 K CB -0.250 32.168 32.500 -0.137 0.000 0.716 166 K HN 0.271 nan 8.250 nan 0.000 0.444 167 I N 1.178 121.581 120.570 -0.277 0.000 2.202 167 I HA -0.239 3.938 4.170 0.011 0.000 0.242 167 I C 2.239 178.347 176.117 -0.014 0.000 1.091 167 I CA 1.470 62.528 61.300 -0.404 0.000 1.368 167 I CB -1.018 36.703 38.000 -0.465 0.000 1.058 167 I HN 0.156 nan 8.210 nan 0.000 0.410 168 L N 0.263 121.507 121.223 0.034 0.000 2.217 168 L HA -0.137 4.209 4.340 0.011 0.000 0.211 168 L C 2.406 179.368 176.870 0.154 0.000 1.107 168 L CA 0.721 55.642 54.840 0.136 0.000 0.783 168 L CB -0.569 41.545 42.059 0.091 0.000 0.919 168 L HN 0.272 nan 8.230 nan 0.000 0.442 169 E N 0.385 120.640 120.200 0.092 0.000 2.065 169 E HA -0.255 4.102 4.350 0.011 0.000 0.201 169 E C -0.461 176.190 176.600 0.085 0.000 1.016 169 E CA 1.717 58.164 56.400 0.078 0.000 0.818 169 E CB -1.168 28.560 29.700 0.045 0.000 0.749 169 E HN 0.464 nan 8.360 nan 0.000 0.453 170 P HA -0.180 nan 4.420 nan 0.000 0.215 170 P C 1.232 178.544 177.300 0.021 0.000 1.157 170 P CA 1.009 64.156 63.100 0.078 0.000 0.868 170 P CB -0.117 31.673 31.700 0.150 0.000 0.788 171 F N 1.088 120.942 119.950 -0.160 0.000 2.095 171 F HA -0.195 4.338 4.527 0.011 0.000 0.298 171 F C 1.937 177.678 175.800 -0.099 0.000 1.104 171 F CA 1.729 59.597 58.000 -0.220 0.000 1.232 171 F CB -0.398 38.429 39.000 -0.289 0.000 0.987 171 F HN -0.236 nan 8.300 nan 0.000 0.475 172 K N 0.180 120.657 120.400 0.128 0.000 2.097 172 K HA -0.247 4.080 4.320 0.011 0.000 0.206 172 K C 2.144 178.718 176.600 -0.044 0.000 1.049 172 K CA 1.707 58.027 56.287 0.055 0.000 0.933 172 K CB -0.302 32.259 32.500 0.102 0.000 0.717 172 K HN 0.268 nan 8.250 nan 0.000 0.442 173 K N 1.500 121.879 120.400 -0.035 0.000 2.147 173 K HA -0.203 4.123 4.320 0.011 0.000 0.205 173 K C 1.701 178.245 176.600 -0.094 0.000 1.049 173 K CA 1.536 57.796 56.287 -0.044 0.000 0.936 173 K CB 0.112 32.603 32.500 -0.016 0.000 0.722 173 K HN 0.124 nan 8.250 nan 0.000 0.446 174 Q N -0.089 119.608 119.800 -0.170 0.000 2.424 174 Q HA 0.086 4.433 4.340 0.011 0.000 0.204 174 Q C -0.265 175.579 176.000 -0.260 0.000 0.933 174 Q CA 0.431 56.107 55.803 -0.211 0.000 0.929 174 Q CB 0.537 29.118 28.738 -0.260 0.000 1.037 174 Q HN 0.274 nan 8.270 nan 0.000 0.511 175 N N 0.721 119.247 118.700 -0.290 0.000 2.703 175 N HA 0.114 4.861 4.740 0.011 0.000 0.283 175 N C -2.355 173.073 175.510 -0.137 0.000 1.851 175 N CA -0.767 52.131 53.050 -0.253 0.000 0.826 175 N CB 1.192 39.433 38.487 -0.409 0.000 1.239 175 N HN 0.076 nan 8.380 nan 0.000 0.495 176 P HA -0.080 nan 4.420 nan 0.000 0.226 176 P C 0.228 177.510 177.300 -0.029 0.000 1.146 176 P CA 1.067 64.142 63.100 -0.042 0.000 0.773 176 P CB 0.510 32.191 31.700 -0.031 0.000 0.772 177 D N -0.514 119.860 120.400 -0.043 0.000 2.354 177 D HA 0.129 4.776 4.640 0.011 0.000 0.209 177 D C 1.052 177.332 176.300 -0.033 0.000 1.015 177 D CA 0.249 54.231 54.000 -0.031 0.000 0.867 177 D CB 0.360 41.141 40.800 -0.033 0.000 0.933 177 D HN 0.296 nan 8.370 nan 0.000 0.520 178 I N 0.938 121.484 120.570 -0.040 0.000 2.428 178 I HA 0.150 4.326 4.170 0.011 0.000 0.296 178 I C -0.098 175.990 176.117 -0.048 0.000 0.985 178 I CA -0.719 60.559 61.300 -0.037 0.000 1.260 178 I CB 2.476 40.473 38.000 -0.005 0.000 1.389 178 I HN -0.330 nan 8.210 nan 0.000 0.484 179 V N 7.969 127.814 119.914 -0.116 0.000 2.398 179 V HA 0.502 4.628 4.120 0.011 0.000 0.286 179 V C -0.291 175.610 176.094 -0.321 0.000 1.026 179 V CA -0.346 61.825 62.300 -0.214 0.000 0.868 179 V CB 1.405 33.059 31.823 -0.282 0.000 0.982 179 V HN 0.454 nan 8.190 nan 0.000 0.443 180 I N 7.858 128.293 120.570 -0.226 0.000 2.418 180 I HA 0.489 4.666 4.170 0.011 0.000 0.287 180 I C -1.171 175.005 176.117 0.099 0.000 1.008 180 I CA -0.500 60.738 61.300 -0.103 0.000 1.104 180 I CB 1.672 39.696 38.000 0.040 0.000 1.264 180 I HN 0.522 nan 8.210 nan 0.000 0.438 181 Y N 4.601 125.004 120.300 0.173 0.000 2.409 181 Y HA 0.466 5.022 4.550 0.011 0.000 0.343 181 Y C -0.185 175.904 175.900 0.315 0.000 0.973 181 Y CA -0.954 57.269 58.100 0.204 0.000 1.064 181 Y CB 2.369 40.898 38.460 0.115 0.000 1.207 181 Y HN 0.470 nan 8.280 nan 0.000 0.452 182 Q N 3.062 123.154 119.800 0.485 0.000 2.333 182 Q HA 0.314 4.660 4.340 0.011 0.000 0.267 182 Q C -2.141 174.118 176.000 0.433 0.000 1.012 182 Q CA -0.953 55.097 55.803 0.411 0.000 0.824 182 Q CB 1.968 30.849 28.738 0.238 0.000 1.290 182 Q HN 0.771 nan 8.270 nan 0.000 0.449 183 Y N 5.921 126.382 120.300 0.268 0.000 2.344 183 Y HA 0.254 4.811 4.550 0.011 0.000 0.328 183 Y C 0.068 175.978 175.900 0.017 0.000 1.067 183 Y CA -0.208 57.942 58.100 0.084 0.000 1.247 183 Y CB 0.471 38.892 38.460 -0.065 0.000 1.113 183 Y HN 0.986 nan 8.280 nan 0.000 0.465 184 M N 1.047 120.417 119.600 -0.384 0.000 7.319 184 M HA -0.389 4.097 4.480 0.011 0.000 0.305 184 M C 1.034 177.285 176.300 -0.082 0.000 0.480 184 M CA 2.260 57.381 55.300 -0.298 0.000 1.311 184 M CB -0.845 31.510 32.600 -0.408 0.000 0.421 184 M HN 0.726 nan 8.290 nan 0.000 0.673 185 D N 0.384 120.753 120.400 -0.050 0.000 2.349 185 D HA 0.038 4.685 4.640 0.011 0.000 0.224 185 D C -0.396 175.964 176.300 0.099 0.000 1.029 185 D CA 0.734 54.749 54.000 0.026 0.000 0.879 185 D CB -0.324 40.481 40.800 0.009 0.000 0.906 185 D HN 0.363 nan 8.370 nan 0.000 0.528 186 D N 0.921 121.419 120.400 0.164 0.000 2.308 186 D HA 0.351 4.997 4.640 0.011 0.000 0.242 186 D C -0.415 176.145 176.300 0.433 0.000 1.059 186 D CA -0.442 53.743 54.000 0.308 0.000 0.830 186 D CB 2.215 43.246 40.800 0.385 0.000 1.161 186 D HN 0.058 nan 8.370 nan 0.000 0.494 187 L N 3.188 124.604 121.223 0.323 0.000 2.276 187 L HA 0.287 4.634 4.340 0.011 0.000 0.286 187 L C -0.912 176.053 176.870 0.159 0.000 1.024 187 L CA -0.998 53.993 54.840 0.252 0.000 0.826 187 L CB 0.841 42.975 42.059 0.124 0.000 1.211 187 L HN 0.418 nan 8.230 nan 0.000 0.422 188 Y N 5.038 125.280 120.300 -0.096 0.000 2.336 188 Y HA 0.448 5.005 4.550 0.011 0.000 0.335 188 Y C -0.722 174.963 175.900 -0.357 0.000 1.046 188 Y CA -0.410 57.402 58.100 -0.481 0.000 1.198 188 Y CB 1.098 38.792 38.460 -1.277 0.000 1.182 188 Y HN 0.212 nan 8.280 nan 0.000 0.502 189 V N 6.552 126.006 119.914 -0.767 0.000 2.443 189 V HA 0.701 4.828 4.120 0.011 0.000 0.293 189 V C 0.114 175.770 176.094 -0.731 0.000 1.021 189 V CA -0.388 61.572 62.300 -0.567 0.000 0.848 189 V CB 1.166 32.834 31.823 -0.258 0.000 0.998 189 V HN 1.019 nan 8.190 nan 0.000 0.424 190 G N 2.685 111.084 108.800 -0.668 0.000 2.563 190 G HA2 0.855 4.821 3.960 0.011 0.000 0.302 190 G HA3 0.855 4.821 3.960 0.011 0.000 0.302 190 G C -0.707 174.062 174.900 -0.219 0.000 1.301 190 G CA -0.145 44.645 45.100 -0.516 0.000 0.965 190 G HN 1.034 nan 8.290 nan 0.000 0.480 191 S N -0.657 114.934 115.700 -0.182 0.000 2.643 191 S HA 0.509 4.985 4.470 0.011 0.000 0.270 191 S C -1.365 173.173 174.600 -0.103 0.000 1.166 191 S CA -0.788 57.363 58.200 -0.081 0.000 0.815 191 S CB 2.197 65.417 63.200 0.035 0.000 1.139 191 S HN 0.303 nan 8.310 nan 0.000 0.472 192 D N 0.997 121.364 120.400 -0.056 0.000 2.738 192 D HA 0.376 5.022 4.640 0.011 0.000 0.246 192 D C -0.357 175.925 176.300 -0.029 0.000 1.270 192 D CA 0.036 54.005 54.000 -0.051 0.000 0.833 192 D CB 0.061 40.840 40.800 -0.035 0.000 1.040 192 D HN 0.399 nan 8.370 nan 0.000 0.487 193 L N 1.069 122.283 121.223 -0.016 0.000 2.357 193 L HA 0.259 4.606 4.340 0.011 0.000 0.273 193 L C 1.047 177.924 176.870 0.012 0.000 1.080 193 L CA -0.942 53.907 54.840 0.016 0.000 0.803 193 L CB 1.129 43.225 42.059 0.061 0.000 1.174 193 L HN 0.033 nan 8.230 nan 0.000 0.443 194 E N 1.034 121.247 120.200 0.022 0.000 2.418 194 E HA -0.073 4.284 4.350 0.011 0.000 0.261 194 E C 0.934 177.565 176.600 0.053 0.000 1.070 194 E CA -0.481 55.934 56.400 0.025 0.000 0.931 194 E CB 0.836 30.552 29.700 0.027 0.000 0.954 194 E HN 0.460 nan 8.360 nan 0.000 0.439 195 I N 3.181 123.780 120.570 0.049 0.000 2.181 195 I HA -0.264 3.913 4.170 0.011 0.000 0.247 195 I C 1.946 178.132 176.117 0.115 0.000 1.081 195 I CA 2.513 63.864 61.300 0.085 0.000 1.340 195 I CB -0.889 37.158 38.000 0.079 0.000 1.036 195 I HN 0.845 nan 8.210 nan 0.000 0.417 196 G N -0.919 107.928 108.800 0.079 0.000 2.480 196 G HA2 -0.302 3.665 3.960 0.011 0.000 0.216 196 G HA3 -0.302 3.665 3.960 0.011 0.000 0.216 196 G C 1.552 176.492 174.900 0.066 0.000 1.200 196 G CA 0.889 46.029 45.100 0.067 0.000 0.782 196 G HN 0.553 nan 8.290 nan 0.000 0.554 197 Q N -0.873 118.965 119.800 0.062 0.000 2.224 197 Q HA -0.082 4.265 4.340 0.011 0.000 0.203 197 Q C 2.216 178.253 176.000 0.063 0.000 0.970 197 Q CA 1.151 56.983 55.803 0.049 0.000 0.865 197 Q CB -0.141 28.619 28.738 0.037 0.000 0.922 197 Q HN 0.756 nan 8.270 nan 0.000 0.445 198 H N 1.089 120.160 119.070 0.001 0.000 2.293 198 H HA -0.038 4.524 4.556 0.011 0.000 0.300 198 H C 1.897 177.234 175.328 0.014 0.000 1.082 198 H CA 1.762 57.804 56.048 -0.010 0.000 1.308 198 H CB 0.198 29.940 29.762 -0.033 0.000 1.375 198 H HN 0.005 nan 8.280 nan 0.000 0.495 199 R N -0.674 119.848 120.500 0.036 0.000 2.117 199 R HA -0.131 4.215 4.340 0.011 0.000 0.243 199 R C 2.298 178.573 176.300 -0.041 0.000 1.143 199 R CA 1.839 57.941 56.100 0.003 0.000 0.968 199 R CB -0.382 29.969 30.300 0.085 0.000 0.863 199 R HN 0.389 nan 8.270 nan 0.000 0.444 200 T N 0.693 115.237 114.554 -0.018 0.000 2.708 200 T HA -0.154 4.202 4.350 0.011 0.000 0.266 200 T C 1.713 176.406 174.700 -0.011 0.000 1.037 200 T CA 1.380 63.475 62.100 -0.008 0.000 1.146 200 T CB -0.088 68.784 68.868 0.006 0.000 0.865 200 T HN 0.153 nan 8.240 nan 0.000 0.435 201 K N 0.513 120.892 120.400 -0.034 0.000 2.097 201 K HA 0.018 4.345 4.320 0.011 0.000 0.206 201 K C 2.032 178.647 176.600 0.025 0.000 1.049 201 K CA 0.806 57.105 56.287 0.020 0.000 0.933 201 K CB -0.244 32.252 32.500 -0.007 0.000 0.717 201 K HN 0.196 nan 8.250 nan 0.000 0.442 202 I N 1.178 121.671 120.570 -0.130 0.000 2.361 202 I HA -0.226 3.950 4.170 0.011 0.000 0.251 202 I C 2.248 178.330 176.117 -0.057 0.000 1.133 202 I CA 1.420 62.638 61.300 -0.137 0.000 1.413 202 I CB -0.971 36.923 38.000 -0.176 0.000 1.073 202 I HN 0.423 nan 8.210 nan 0.000 0.424 203 E N 1.420 121.605 120.200 -0.025 0.000 2.031 203 E HA -0.241 4.116 4.350 0.011 0.000 0.193 203 E C 1.977 178.593 176.600 0.026 0.000 0.994 203 E CA 1.510 57.909 56.400 -0.002 0.000 0.800 203 E CB 0.079 29.782 29.700 0.004 0.000 0.752 203 E HN 0.526 nan 8.360 nan 0.000 0.447 204 E N 0.463 120.706 120.200 0.072 0.000 2.058 204 E HA -0.222 4.134 4.350 0.011 0.000 0.194 204 E C 2.261 178.934 176.600 0.122 0.000 0.997 204 E CA 1.162 57.652 56.400 0.151 0.000 0.801 204 E CB -0.242 29.607 29.700 0.248 0.000 0.746 204 E HN 0.226 nan 8.360 nan 0.000 0.450 205 L N 1.582 122.769 121.223 -0.061 0.000 2.012 205 L HA -0.208 4.139 4.340 0.011 0.000 0.210 205 L C 2.388 179.141 176.870 -0.195 0.000 1.073 205 L CA 1.876 56.385 54.840 -0.552 0.000 0.748 205 L CB -0.393 41.220 42.059 -0.744 0.000 0.891 205 L HN -0.059 nan 8.230 nan 0.000 0.431 206 R N -1.203 119.240 120.500 -0.096 0.000 2.083 206 R HA -0.181 4.165 4.340 0.011 0.000 0.237 206 R C 2.293 178.600 176.300 0.011 0.000 1.137 206 R CA 1.671 57.750 56.100 -0.034 0.000 0.951 206 R CB -0.190 30.100 30.300 -0.017 0.000 0.851 206 R HN 0.497 nan 8.270 nan 0.000 0.434 207 Q N -0.491 119.331 119.800 0.038 0.000 2.084 207 Q HA -0.217 4.130 4.340 0.011 0.000 0.202 207 Q C 1.978 178.039 176.000 0.102 0.000 0.978 207 Q CA 1.806 57.646 55.803 0.061 0.000 0.844 207 Q CB -0.589 28.193 28.738 0.072 0.000 0.898 207 Q HN 0.553 nan 8.270 nan 0.000 0.426 208 H N 0.697 119.791 119.070 0.040 0.000 2.352 208 H HA -0.052 4.510 4.556 0.011 0.000 0.299 208 H C 1.971 177.400 175.328 0.169 0.000 1.097 208 H CA 1.556 57.670 56.048 0.109 0.000 1.311 208 H CB -0.222 29.590 29.762 0.083 0.000 1.377 208 H HN 0.116 nan 8.280 nan 0.000 0.504 209 L N -0.672 120.559 121.223 0.014 0.000 2.141 209 L HA -0.113 4.234 4.340 0.011 0.000 0.209 209 L C 2.378 179.274 176.870 0.043 0.000 1.094 209 L CA 0.651 55.489 54.840 -0.005 0.000 0.763 209 L CB -0.357 41.699 42.059 -0.005 0.000 0.908 209 L HN 0.289 nan 8.230 nan 0.000 0.437 210 L N 0.197 121.437 121.223 0.027 0.000 2.046 210 L HA -0.173 4.174 4.340 0.011 0.000 0.208 210 L C 2.636 179.501 176.870 -0.007 0.000 1.077 210 L CA 1.681 56.532 54.840 0.018 0.000 0.747 210 L CB -0.462 41.604 42.059 0.010 0.000 0.896 210 L HN 0.080 nan 8.230 nan 0.000 0.432 211 R N -1.973 118.500 120.500 -0.046 0.000 2.200 211 R HA -0.190 4.157 4.340 0.011 0.000 0.234 211 R C 1.180 177.304 176.300 -0.294 0.000 1.127 211 R CA 1.716 57.712 56.100 -0.175 0.000 0.989 211 R CB -0.380 29.785 30.300 -0.224 0.000 0.869 211 R HN 0.447 nan 8.270 nan 0.000 0.459 212 W N -0.542 120.689 121.300 -0.114 0.000 3.239 212 W HA 0.281 4.948 4.660 0.011 0.000 0.368 212 W C 0.985 177.469 176.519 -0.059 0.000 1.154 212 W CA 0.393 57.682 57.345 -0.093 0.000 1.860 212 W CB 0.711 30.093 29.460 -0.130 0.000 1.094 212 W HN 0.200 nan 8.180 nan 0.000 0.643 213 G N 0.679 109.536 108.800 0.095 0.000 2.159 213 G HA2 -0.304 3.663 3.960 0.011 0.000 0.256 213 G HA3 -0.304 3.663 3.960 0.011 0.000 0.256 213 G C -0.122 174.816 174.900 0.065 0.000 0.977 213 G CA -0.197 44.940 45.100 0.061 0.000 0.652 213 G HN 0.171 nan 8.290 nan 0.000 0.531 214 L N 1.357 122.628 121.223 0.079 0.000 2.296 214 L HA 0.590 4.936 4.340 0.011 0.000 0.286 214 L C 0.055 176.951 176.870 0.044 0.000 1.023 214 L CA -0.584 54.292 54.840 0.059 0.000 0.812 214 L CB 1.906 44.000 42.059 0.059 0.000 1.223 214 L HN 0.070 nan 8.230 nan 0.000 0.421 215 T N 1.058 115.636 114.554 0.040 0.000 2.779 215 T HA 0.323 4.680 4.350 0.011 0.000 0.280 215 T C 0.116 174.839 174.700 0.039 0.000 0.987 215 T CA -0.431 61.690 62.100 0.035 0.000 0.966 215 T CB 1.601 70.488 68.868 0.032 0.000 0.933 215 T HN 0.442 nan 8.240 nan 0.000 0.442 216 T N 5.237 119.813 114.554 0.036 0.000 2.909 216 T HA 0.353 4.710 4.350 0.011 0.000 0.289 216 T C -2.247 172.481 174.700 0.046 0.000 1.005 216 T CA -1.143 60.983 62.100 0.043 0.000 1.084 216 T CB 0.630 69.520 68.868 0.038 0.000 0.975 216 T HN 0.270 nan 8.240 nan 0.000 0.509 217 P HA 0.148 nan 4.420 nan 0.000 0.263 217 P C -0.713 176.619 177.300 0.054 0.000 1.195 217 P CA -0.182 62.950 63.100 0.054 0.000 0.762 217 P CB 0.311 32.048 31.700 0.061 0.000 0.799 218 D N 2.167 122.592 120.400 0.041 0.000 2.529 218 D HA 0.233 4.879 4.640 0.011 0.000 0.273 218 D C 0.446 176.763 176.300 0.029 0.000 1.197 218 D CA -0.832 53.187 54.000 0.031 0.000 1.070 218 D CB 0.194 41.005 40.800 0.019 0.000 1.134 218 D HN 0.366 nan 8.370 nan 0.000 0.590 219 K N -2.444 117.963 120.400 0.011 0.000 3.086 219 K HA -0.336 3.991 4.320 0.011 0.000 0.288 219 K C -0.800 175.815 176.600 0.026 0.000 1.127 219 K CA 1.390 57.682 56.287 0.008 0.000 0.854 219 K CB -1.174 31.334 32.500 0.013 0.000 1.213 219 K HN 0.250 nan 8.250 nan 0.000 0.456 220 K N 0.444 120.873 120.400 0.049 0.000 2.371 220 K HA 0.522 4.849 4.320 0.011 0.000 0.251 220 K C -1.749 174.979 176.600 0.214 0.000 0.934 220 K CA -0.883 55.464 56.287 0.101 0.000 0.798 220 K CB 1.420 33.976 32.500 0.093 0.000 1.204 220 K HN 0.321 nan 8.250 nan 0.000 0.427 221 H N 2.512 121.614 119.070 0.052 0.000 3.240 221 H HA 0.212 4.775 4.556 0.011 0.000 0.326 221 H C 0.206 175.574 175.328 0.066 0.000 1.015 221 H CA -0.344 55.745 56.048 0.068 0.000 1.504 221 H CB 1.158 30.961 29.762 0.068 0.000 1.754 221 H HN 0.514 nan 8.280 nan 0.000 0.505 222 Q N 2.057 121.919 119.800 0.103 0.000 1.954 222 Q HA -0.221 4.126 4.340 0.011 0.000 0.222 222 Q C 0.291 176.324 176.000 0.055 0.000 1.053 222 Q CA 1.877 57.721 55.803 0.070 0.000 0.900 222 Q CB 0.091 28.864 28.738 0.058 0.000 1.021 222 Q HN 0.679 nan 8.270 nan 0.000 0.423 223 K N -0.930 119.485 120.400 0.026 0.000 2.842 223 K HA 0.103 4.430 4.320 0.011 0.000 0.293 223 K C -1.398 175.176 176.600 -0.043 0.000 1.068 223 K CA -0.280 56.013 56.287 0.010 0.000 0.827 223 K CB 0.687 33.191 32.500 0.007 0.000 1.524 223 K HN 0.106 nan 8.250 nan 0.000 0.368 224 E N 0.825 120.994 120.200 -0.052 0.000 2.391 224 E HA 0.294 4.650 4.350 0.011 0.000 0.255 224 E C -2.394 174.065 176.600 -0.235 0.000 1.187 224 E CA -1.579 54.755 56.400 -0.108 0.000 0.941 224 E CB -0.292 29.379 29.700 -0.048 0.000 1.010 224 E HN 0.218 nan 8.360 nan 0.000 0.458 225 P HA -0.076 nan 4.420 nan 0.000 0.265 225 P C -2.192 174.975 177.300 -0.222 0.000 1.167 225 P CA -0.241 62.558 63.100 -0.502 0.000 0.760 225 P CB -0.164 31.365 31.700 -0.285 0.000 0.783 226 P HA 0.239 nan 4.420 nan 0.000 0.282 226 P C -0.999 175.989 177.300 -0.520 0.000 1.287 226 P CA -0.250 62.519 63.100 -0.553 0.000 0.792 226 P CB 0.684 31.877 31.700 -0.846 0.000 1.163 227 F N -0.593 119.354 119.950 -0.004 0.000 2.415 227 F HA 0.383 4.917 4.527 0.011 0.000 0.348 227 F C 0.565 176.456 175.800 0.151 0.000 1.119 227 F CA -0.813 57.226 58.000 0.066 0.000 1.069 227 F CB 0.497 39.538 39.000 0.068 0.000 1.124 227 F HN -0.071 nan 8.300 nan 0.000 0.472 228 L N 3.273 124.671 121.223 0.292 0.000 2.281 228 L HA 0.262 4.609 4.340 0.011 0.000 0.285 228 L C -1.016 176.088 176.870 0.390 0.000 1.074 228 L CA -0.251 54.758 54.840 0.281 0.000 0.817 228 L CB 0.693 42.850 42.059 0.164 0.000 1.168 228 L HN 0.688 nan 8.230 nan 0.000 0.434 229 W N 7.195 128.613 121.300 0.197 0.000 2.715 229 W HA 0.444 5.110 4.660 0.011 0.000 0.331 229 W C 0.227 176.755 176.519 0.014 0.000 1.031 229 W CA -1.711 55.739 57.345 0.175 0.000 1.237 229 W CB 1.239 30.881 29.460 0.303 0.000 1.378 229 W HN 0.604 nan 8.180 nan 0.000 0.454 230 M N 5.189 124.527 119.600 -0.437 0.000 2.136 230 M HA -0.189 4.298 4.480 0.011 0.000 0.194 230 M C 0.885 176.738 176.300 -0.744 0.000 0.337 230 M CA 1.960 56.865 55.300 -0.658 0.000 0.385 230 M CB -2.081 29.896 32.600 -1.039 0.000 1.066 230 M HN 1.591 nan 8.290 nan 0.000 0.943 231 G N -1.226 107.320 108.800 -0.424 0.000 2.195 231 G HA2 -0.282 3.685 3.960 0.011 0.000 0.246 231 G HA3 -0.282 3.685 3.960 0.011 0.000 0.246 231 G C -0.169 174.775 174.900 0.073 0.000 0.984 231 G CA 0.334 45.267 45.100 -0.279 0.000 0.633 231 G HN 0.873 nan 8.290 nan 0.000 0.525 232 Y N 0.893 121.322 120.300 0.214 0.000 2.361 232 Y HA 0.579 5.136 4.550 0.011 0.000 0.332 232 Y C 0.645 176.716 175.900 0.285 0.000 1.101 232 Y CA -1.035 57.216 58.100 0.253 0.000 1.137 232 Y CB 1.151 39.725 38.460 0.190 0.000 1.207 232 Y HN 0.053 nan 8.280 nan 0.000 0.463 233 E N 4.276 124.747 120.200 0.452 0.000 2.046 233 E HA 0.274 4.630 4.350 0.011 0.000 0.279 233 E C -1.188 175.587 176.600 0.291 0.000 0.989 233 E CA -0.368 56.199 56.400 0.278 0.000 0.798 233 E CB 0.923 30.754 29.700 0.218 0.000 1.086 233 E HN 0.465 nan 8.360 nan 0.000 0.399 234 L N 4.771 126.187 121.223 0.323 0.000 2.260 234 L HA 0.326 4.673 4.340 0.011 0.000 0.289 234 L C 0.458 177.501 176.870 0.289 0.000 1.057 234 L CA -0.483 54.643 54.840 0.476 0.000 0.811 234 L CB 0.251 42.680 42.059 0.617 0.000 1.184 234 L HN 0.439 nan 8.230 nan 0.000 0.429 235 H N 2.939 122.318 119.070 0.515 0.000 2.615 235 H HA 0.275 4.838 4.556 0.011 0.000 0.346 235 H C -1.651 173.946 175.328 0.448 0.000 1.200 235 H CA -1.894 54.379 56.048 0.374 0.000 1.264 235 H CB 1.564 31.466 29.762 0.234 0.000 1.699 235 H HN 0.271 nan 8.280 nan 0.000 0.567 236 P HA -0.181 nan 4.420 nan 0.000 0.216 236 P C 0.337 177.867 177.300 0.384 0.000 1.157 236 P CA 1.983 65.284 63.100 0.335 0.000 0.880 236 P CB 0.231 32.070 31.700 0.232 0.000 0.791 237 D N -3.172 117.463 120.400 0.392 0.000 2.503 237 D HA 0.146 4.793 4.640 0.011 0.000 0.218 237 D C 0.102 176.580 176.300 0.297 0.000 1.183 237 D CA -0.218 54.017 54.000 0.392 0.000 0.827 237 D CB -0.129 40.794 40.800 0.204 0.000 1.034 237 D HN 0.229 nan 8.370 nan 0.000 0.510 238 K N -0.545 120.010 120.400 0.258 0.000 2.556 238 K HA 0.590 4.916 4.320 0.011 0.000 0.274 238 K C -1.396 175.227 176.600 0.037 0.000 0.966 238 K CA -0.992 55.227 56.287 -0.113 0.000 0.865 238 K CB 1.528 33.942 32.500 -0.143 0.000 1.444 238 K HN 0.097 nan 8.250 nan 0.000 0.433 239 W N 0.131 121.347 121.300 -0.140 0.000 2.799 239 W HA 0.817 5.483 4.660 0.011 0.000 0.349 239 W C -1.465 175.141 176.519 0.146 0.000 1.100 239 W CA -1.014 56.369 57.345 0.063 0.000 1.174 239 W CB 1.406 30.820 29.460 -0.075 0.000 1.427 239 W HN 0.537 nan 8.180 nan 0.000 0.547 240 T N 1.136 115.994 114.554 0.507 0.000 2.923 240 T HA 0.439 4.796 4.350 0.011 0.000 0.311 240 T C -1.300 173.627 174.700 0.378 0.000 1.183 240 T CA -0.497 61.784 62.100 0.302 0.000 1.020 240 T CB 2.473 71.540 68.868 0.331 0.000 1.165 240 T HN 0.308 nan 8.240 nan 0.000 0.482 241 V N 3.336 123.383 119.914 0.221 0.000 2.483 241 V HA 0.384 4.510 4.120 0.011 0.000 0.297 241 V C -0.261 175.938 176.094 0.176 0.000 1.027 241 V CA -0.900 61.571 62.300 0.285 0.000 0.855 241 V CB 1.825 33.812 31.823 0.274 0.000 0.995 241 V HN 0.752 nan 8.190 nan 0.000 0.424 242 Q N 4.427 124.359 119.800 0.219 0.000 2.417 242 Q HA 0.306 4.653 4.340 0.011 0.000 0.241 242 Q C -2.320 173.813 176.000 0.222 0.000 1.008 242 Q CA -1.860 54.047 55.803 0.174 0.000 0.901 242 Q CB 0.403 29.234 28.738 0.155 0.000 1.259 242 Q HN 0.421 nan 8.270 nan 0.000 0.489 243 P HA -0.002 nan 4.420 nan 0.000 0.264 243 P C -0.550 176.836 177.300 0.144 0.000 1.193 243 P CA 0.265 63.474 63.100 0.181 0.000 0.763 243 P CB 0.377 32.145 31.700 0.113 0.000 0.810 244 I N 4.044 124.679 120.570 0.109 0.000 2.371 244 I HA 0.107 4.283 4.170 0.011 0.000 0.290 244 I C 0.208 176.338 176.117 0.022 0.000 1.028 244 I CA -0.423 60.921 61.300 0.073 0.000 1.345 244 I CB 0.800 38.834 38.000 0.057 0.000 1.407 244 I HN 0.032 nan 8.210 nan 0.000 0.501 245 V N 7.470 127.402 119.914 0.030 0.000 2.348 245 V HA 0.239 4.366 4.120 0.011 0.000 0.270 245 V C 0.278 176.389 176.094 0.028 0.000 1.037 245 V CA -0.638 61.676 62.300 0.023 0.000 0.872 245 V CB 1.272 33.109 31.823 0.023 0.000 1.002 245 V HN 0.364 nan 8.190 nan 0.000 0.464 246 L N 7.811 129.056 121.223 0.037 0.000 2.399 246 L HA 0.516 4.863 4.340 0.011 0.000 0.266 246 L C -1.933 175.002 176.870 0.108 0.000 1.114 246 L CA -1.700 53.185 54.840 0.075 0.000 0.804 246 L CB 0.229 42.331 42.059 0.071 0.000 1.146 246 L HN 0.428 nan 8.230 nan 0.000 0.451 247 P HA 0.106 nan 4.420 nan 0.000 0.266 247 P C -0.986 176.401 177.300 0.145 0.000 1.195 247 P CA -0.095 63.063 63.100 0.096 0.000 0.768 247 P CB 0.401 32.122 31.700 0.036 0.000 0.838 248 E N 2.683 122.897 120.200 0.024 0.000 2.114 248 E HA 0.298 4.654 4.350 0.011 0.000 0.266 248 E C -0.428 176.126 176.600 -0.078 0.000 0.896 248 E CA -0.656 55.770 56.400 0.044 0.000 0.750 248 E CB 0.416 30.130 29.700 0.023 0.000 1.121 248 E HN 0.335 nan 8.360 nan 0.000 0.413 249 K N 1.980 122.317 120.400 -0.106 0.000 2.548 249 K HA 0.329 4.656 4.320 0.011 0.000 0.282 249 K C -0.171 176.320 176.600 -0.182 0.000 1.006 249 K CA -0.832 55.286 56.287 -0.280 0.000 0.892 249 K CB 1.313 33.432 32.500 -0.636 0.000 1.499 249 K HN 0.111 nan 8.250 nan 0.000 0.433 250 D N 0.650 120.938 120.400 -0.187 0.000 2.113 250 D HA 0.040 4.686 4.640 0.011 0.000 0.206 250 D C -0.230 176.032 176.300 -0.063 0.000 0.979 250 D CA 1.147 55.097 54.000 -0.083 0.000 0.862 250 D CB 0.144 40.898 40.800 -0.077 0.000 1.013 250 D HN 0.450 nan 8.370 nan 0.000 0.455 251 S N -0.571 115.041 115.700 -0.146 0.000 2.451 251 S HA 0.389 4.866 4.470 0.011 0.000 0.301 251 S C -1.119 173.376 174.600 -0.175 0.000 1.116 251 S CA -0.629 57.532 58.200 -0.066 0.000 1.093 251 S CB 1.039 64.212 63.200 -0.044 0.000 1.017 251 S HN 0.151 nan 8.310 nan 0.000 0.482 252 W N 1.763 123.050 121.300 -0.021 0.000 2.391 252 W HA 0.478 5.144 4.660 0.012 0.000 0.311 252 W C 0.838 177.342 176.519 -0.025 0.000 1.087 252 W CA -0.396 56.935 57.345 -0.023 0.000 1.209 252 W CB 1.210 30.658 29.460 -0.021 0.000 1.273 252 W HN 0.498 nan 8.180 nan 0.000 0.482 253 T N 1.063 115.710 114.554 0.155 0.000 2.927 253 T HA 0.137 4.493 4.350 0.011 0.000 0.281 253 T C 0.678 175.447 174.700 0.114 0.000 0.998 253 T CA -0.632 61.521 62.100 0.088 0.000 1.019 253 T CB 1.529 70.405 68.868 0.014 0.000 1.061 253 T HN 0.340 nan 8.240 nan 0.000 0.518 254 V N 3.132 123.084 119.914 0.063 0.000 3.305 254 V HA 0.028 4.154 4.120 0.011 0.000 0.269 254 V C 2.023 178.143 176.094 0.042 0.000 1.157 254 V CA 1.992 64.323 62.300 0.051 0.000 1.157 254 V CB -0.996 30.842 31.823 0.026 0.000 0.772 254 V HN 0.884 nan 8.190 nan 0.000 0.498 255 N N -0.124 118.597 118.700 0.036 0.000 2.368 255 N HA -0.098 4.649 4.740 0.011 0.000 0.178 255 N C 1.434 176.974 175.510 0.049 0.000 1.021 255 N CA 1.307 54.370 53.050 0.021 0.000 0.875 255 N CB -0.011 38.472 38.487 -0.006 0.000 1.020 255 N HN 0.446 nan 8.380 nan 0.000 0.433 256 D N 1.137 121.586 120.400 0.083 0.000 2.144 256 D HA -0.063 4.584 4.640 0.011 0.000 0.199 256 D C 2.021 178.477 176.300 0.259 0.000 0.984 256 D CA 0.663 54.755 54.000 0.153 0.000 0.834 256 D CB 0.012 40.899 40.800 0.145 0.000 0.955 256 D HN 0.411 nan 8.370 nan 0.000 0.465 257 I N 0.562 121.268 120.570 0.227 0.000 2.353 257 I HA -0.205 3.972 4.170 0.011 0.000 0.248 257 I C 2.376 178.522 176.117 0.047 0.000 1.119 257 I CA 0.785 62.160 61.300 0.124 0.000 1.417 257 I CB -0.147 37.895 38.000 0.070 0.000 1.078 257 I HN -0.064 nan 8.210 nan 0.000 0.421 258 Q N 0.675 120.500 119.800 0.041 0.000 2.230 258 Q HA -0.155 4.191 4.340 0.011 0.000 0.202 258 Q C 2.032 178.039 176.000 0.012 0.000 0.963 258 Q CA 1.079 56.891 55.803 0.014 0.000 0.866 258 Q CB 0.121 28.862 28.738 0.004 0.000 0.931 258 Q HN 0.475 nan 8.270 nan 0.000 0.452 259 K N 0.037 120.454 120.400 0.029 0.000 2.186 259 K HA -0.079 4.248 4.320 0.011 0.000 0.202 259 K C 1.948 178.567 176.600 0.032 0.000 1.052 259 K CA 0.369 56.667 56.287 0.018 0.000 0.965 259 K CB 0.032 32.542 32.500 0.017 0.000 0.746 259 K HN 0.065 nan 8.250 nan 0.000 0.457 260 L N 1.131 122.390 121.223 0.060 0.000 2.005 260 L HA -0.134 4.213 4.340 0.011 0.000 0.207 260 L C 1.972 178.846 176.870 0.007 0.000 1.072 260 L CA 1.559 56.426 54.840 0.044 0.000 0.744 260 L CB -0.423 41.646 42.059 0.016 0.000 0.895 260 L HN -0.145 nan 8.230 nan 0.000 0.433 261 V N 0.365 120.273 119.914 -0.009 0.000 2.407 261 V HA -0.208 3.919 4.120 0.011 0.000 0.248 261 V C 2.604 178.708 176.094 0.017 0.000 1.055 261 V CA 1.716 64.010 62.300 -0.010 0.000 1.049 261 V CB -1.607 30.203 31.823 -0.020 0.000 0.662 261 V HN 0.658 nan 8.190 nan 0.000 0.455 262 G N -0.261 108.550 108.800 0.019 0.000 2.408 262 G HA2 -0.291 3.675 3.960 0.011 0.000 0.217 262 G HA3 -0.291 3.675 3.960 0.011 0.000 0.217 262 G C 1.601 176.546 174.900 0.074 0.000 1.150 262 G CA 1.068 46.186 45.100 0.031 0.000 0.776 262 G HN 0.480 nan 8.290 nan 0.000 0.542 263 K N -0.202 120.235 120.400 0.062 0.000 2.062 263 K HA 0.097 4.424 4.320 0.011 0.000 0.205 263 K C 2.290 179.013 176.600 0.204 0.000 1.051 263 K CA 0.542 56.894 56.287 0.109 0.000 0.941 263 K CB -0.501 32.029 32.500 0.049 0.000 0.719 263 K HN 0.164 nan 8.250 nan 0.000 0.440 264 L N 1.566 122.854 121.223 0.108 0.000 2.083 264 L HA -0.118 4.228 4.340 0.011 0.000 0.209 264 L C 1.744 178.671 176.870 0.096 0.000 1.083 264 L CA 1.559 56.446 54.840 0.079 0.000 0.752 264 L CB -1.023 41.045 42.059 0.016 0.000 0.899 264 L HN 0.287 nan 8.230 nan 0.000 0.433 265 N N -1.605 117.155 118.700 0.101 0.000 2.120 265 N HA -0.254 4.492 4.740 0.011 0.000 0.188 265 N C 1.687 177.272 175.510 0.126 0.000 1.024 265 N CA 1.352 54.455 53.050 0.089 0.000 0.852 265 N CB -0.491 38.042 38.487 0.076 0.000 1.003 265 N HN 0.504 nan 8.380 nan 0.000 0.424 266 W N 1.917 123.215 121.300 -0.004 0.000 2.358 266 W HA -0.019 4.648 4.660 0.011 0.000 0.303 266 W C 2.223 178.759 176.519 0.027 0.000 1.208 266 W CA 2.081 59.419 57.345 -0.012 0.000 1.274 266 W CB -0.396 29.044 29.460 -0.034 0.000 1.138 266 W HN 0.049 nan 8.180 nan 0.000 0.515 267 A N -0.322 122.579 122.820 0.135 0.000 2.066 267 A HA -0.098 4.228 4.320 0.011 0.000 0.218 267 A C 1.986 179.570 177.584 -0.000 0.000 1.157 267 A CA 1.689 53.719 52.037 -0.012 0.000 0.670 267 A CB -1.048 18.061 19.000 0.182 0.000 0.804 267 A HN 0.251 nan 8.150 nan 0.000 0.453 268 S N 0.119 115.821 115.700 0.004 0.000 2.374 268 S HA -0.258 4.219 4.470 0.011 0.000 0.227 268 S C 2.088 176.693 174.600 0.009 0.000 1.037 268 S CA 1.861 60.074 58.200 0.022 0.000 1.024 268 S CB -0.324 62.888 63.200 0.021 0.000 0.861 268 S HN 0.928 nan 8.310 nan 0.000 0.456 269 Q N -0.203 119.560 119.800 -0.062 0.000 2.444 269 Q HA 0.125 4.472 4.340 0.011 0.000 0.206 269 Q C 1.421 177.402 176.000 -0.032 0.000 0.948 269 Q CA 0.556 56.342 55.803 -0.030 0.000 0.946 269 Q CB 0.022 28.730 28.738 -0.050 0.000 1.027 269 Q HN 0.407 nan 8.270 nan 0.000 0.513 270 I N -0.554 119.930 120.570 -0.143 0.000 2.947 270 I HA 0.102 4.278 4.170 0.011 0.000 0.263 270 I C 0.345 176.378 176.117 -0.140 0.000 1.130 270 I CA 0.343 61.516 61.300 -0.212 0.000 1.448 270 I CB -0.506 37.249 38.000 -0.408 0.000 1.222 270 I HN 0.074 nan 8.210 nan 0.000 0.453 271 Y N 1.914 122.175 120.300 -0.064 0.000 2.376 271 Y HA 0.395 4.952 4.550 0.011 0.000 0.325 271 Y C -2.129 173.762 175.900 -0.015 0.000 1.199 271 Y CA -2.488 55.597 58.100 -0.025 0.000 1.206 271 Y CB 0.200 38.648 38.460 -0.019 0.000 1.229 271 Y HN -0.049 nan 8.280 nan 0.000 0.480 272 P HA 0.294 nan 4.420 nan 0.000 0.290 272 P C 0.236 177.585 177.300 0.082 0.000 1.276 272 P CA -0.029 63.114 63.100 0.072 0.000 0.808 272 P CB 1.351 33.058 31.700 0.012 0.000 0.966 273 G N 2.738 111.578 108.800 0.067 0.000 2.143 273 G HA2 -0.201 3.765 3.960 0.011 0.000 0.249 273 G HA3 -0.201 3.765 3.960 0.011 0.000 0.249 273 G C 0.156 175.073 174.900 0.030 0.000 0.981 273 G CA -0.574 44.553 45.100 0.045 0.000 0.665 273 G HN 0.451 nan 8.290 nan 0.000 0.528 274 I N 0.943 121.537 120.570 0.039 0.000 2.598 274 I HA 0.202 4.379 4.170 0.011 0.000 0.284 274 I C 0.752 176.870 176.117 0.003 0.000 1.140 274 I CA 0.600 61.908 61.300 0.013 0.000 1.420 274 I CB 0.727 38.740 38.000 0.023 0.000 1.387 274 I HN 0.100 nan 8.210 nan 0.000 0.553 275 K N 5.141 125.531 120.400 -0.017 0.000 2.323 275 K HA 0.409 4.736 4.320 0.011 0.000 0.259 275 K C 0.125 176.704 176.600 -0.035 0.000 0.947 275 K CA -0.331 55.942 56.287 -0.024 0.000 0.819 275 K CB 2.814 35.296 32.500 -0.030 0.000 1.109 275 K HN 0.408 nan 8.250 nan 0.000 0.429 276 V N 3.977 123.873 119.914 -0.030 0.000 3.337 276 V HA 0.073 4.199 4.120 0.011 0.000 0.307 276 V C 1.376 177.447 176.094 -0.038 0.000 1.505 276 V CA 0.173 62.450 62.300 -0.038 0.000 1.072 276 V CB 0.196 32.005 31.823 -0.022 0.000 0.929 276 V HN 0.705 nan 8.190 nan 0.000 0.455 277 R N -0.056 120.423 120.500 -0.034 0.000 2.057 277 R HA -0.041 4.306 4.340 0.011 0.000 0.229 277 R C 2.059 178.335 176.300 -0.039 0.000 1.136 277 R CA 1.682 57.764 56.100 -0.031 0.000 0.952 277 R CB -0.266 30.019 30.300 -0.025 0.000 0.848 277 R HN 0.480 nan 8.270 nan 0.000 0.430 278 Q N 0.841 120.614 119.800 -0.046 0.000 2.077 278 Q HA -0.143 4.204 4.340 0.011 0.000 0.206 278 Q C 2.307 178.267 176.000 -0.066 0.000 0.989 278 Q CA 1.501 57.272 55.803 -0.052 0.000 0.853 278 Q CB -0.451 28.253 28.738 -0.057 0.000 0.907 278 Q HN 0.369 nan 8.270 nan 0.000 0.418 279 L N -0.176 120.996 121.223 -0.085 0.000 2.191 279 L HA -0.093 4.254 4.340 0.011 0.000 0.212 279 L C 1.324 178.145 176.870 -0.082 0.000 1.103 279 L CA 0.639 55.412 54.840 -0.111 0.000 0.769 279 L CB -0.040 41.931 42.059 -0.147 0.000 0.908 279 L HN -0.090 nan 8.230 nan 0.000 0.438 280 S N -0.730 114.935 115.700 -0.059 0.000 2.489 280 S HA 0.176 4.653 4.470 0.011 0.000 0.237 280 S C 1.034 175.615 174.600 -0.032 0.000 1.220 280 S CA -0.133 58.042 58.200 -0.042 0.000 1.231 280 S CB 0.049 63.229 63.200 -0.034 0.000 0.900 280 S HN 0.198 nan 8.310 nan 0.000 0.492 281 K N 0.452 120.832 120.400 -0.033 0.000 2.402 281 K HA 0.348 4.674 4.320 0.011 0.000 0.204 281 K C 0.075 176.662 176.600 -0.021 0.000 1.056 281 K CA 0.182 56.454 56.287 -0.024 0.000 1.069 281 K CB 0.503 32.988 32.500 -0.025 0.000 0.888 281 K HN 0.337 nan 8.250 nan 0.000 0.546 282 L N 0.106 121.314 121.223 -0.025 0.000 2.558 282 L HA 0.425 4.772 4.340 0.011 0.000 0.260 282 L C -0.105 176.757 176.870 -0.014 0.000 1.130 282 L CA -1.194 53.635 54.840 -0.018 0.000 1.049 282 L CB 0.374 42.419 42.059 -0.023 0.000 1.758 282 L HN 0.125 nan 8.230 nan 0.000 0.555 283 L N -1.591 119.628 121.223 -0.007 0.000 3.671 283 L HA -0.201 4.146 4.340 0.011 0.000 0.609 283 L C 0.087 176.956 176.870 -0.001 0.000 1.251 283 L CA 0.697 55.536 54.840 -0.002 0.000 0.934 283 L CB -1.227 40.830 42.059 -0.004 0.000 1.496 283 L HN 0.739 nan 8.230 nan 0.000 0.854 284 R N 1.773 122.274 120.500 0.002 0.000 2.342 284 R HA 0.285 4.632 4.340 0.011 0.000 0.179 284 R C 1.313 177.618 176.300 0.009 0.000 0.989 284 R CA 0.336 56.438 56.100 0.004 0.000 1.125 284 R CB 0.365 30.667 30.300 0.003 0.000 1.211 284 R HN 0.582 nan 8.270 nan 0.000 0.568 285 G N 2.606 111.412 108.800 0.010 0.000 2.778 285 G HA2 0.066 4.032 3.960 0.011 0.000 0.287 285 G HA3 0.066 4.032 3.960 0.011 0.000 0.287 285 G C -0.232 174.677 174.900 0.014 0.000 0.747 285 G CA 0.167 45.276 45.100 0.014 0.000 1.961 285 G HN 0.015 nan 8.290 nan 0.000 0.539 286 T N 2.113 116.676 114.554 0.015 0.000 2.919 286 T HA 0.392 4.749 4.350 0.011 0.000 0.302 286 T C 0.342 175.050 174.700 0.014 0.000 1.031 286 T CA 0.272 62.380 62.100 0.014 0.000 1.127 286 T CB 0.960 69.837 68.868 0.014 0.000 0.952 286 T HN 0.349 nan 8.240 nan 0.000 0.540 287 K N 1.962 122.365 120.400 0.006 0.000 2.713 287 K HA 0.407 4.734 4.320 0.011 0.000 0.304 287 K C -1.097 175.493 176.600 -0.016 0.000 1.240 287 K CA -0.355 55.929 56.287 -0.005 0.000 1.080 287 K CB 0.883 33.377 32.500 -0.009 0.000 1.387 287 K HN 0.707 nan 8.250 nan 0.000 0.527 288 A N 2.743 125.552 122.820 -0.019 0.000 2.331 288 A HA 0.671 4.998 4.320 0.011 0.000 0.283 288 A C 0.922 178.475 177.584 -0.051 0.000 1.142 288 A CA 0.311 52.333 52.037 -0.026 0.000 0.812 288 A CB 0.424 19.413 19.000 -0.018 0.000 1.074 288 A HN 1.209 nan 8.150 nan 0.000 0.497 289 L N 1.474 122.666 121.223 -0.051 0.000 3.558 289 L HA -0.140 4.206 4.340 0.011 0.000 0.422 289 L C 0.076 176.897 176.870 -0.082 0.000 0.740 289 L CA 2.350 57.147 54.840 -0.072 0.000 2.578 289 L CB -1.795 40.207 42.059 -0.095 0.000 1.116 289 L HN 1.062 nan 8.230 nan 0.000 0.626 290 T N -0.330 114.181 114.554 -0.072 0.000 3.365 290 T HA 0.707 5.063 4.350 0.011 0.000 0.290 290 T C -0.719 173.952 174.700 -0.048 0.000 0.941 290 T CA -0.336 61.721 62.100 -0.072 0.000 1.522 290 T CB 1.029 69.836 68.868 -0.103 0.000 0.865 290 T HN 0.279 nan 8.240 nan 0.000 0.572 291 E N 1.431 121.613 120.200 -0.028 0.000 2.481 291 E HA 0.349 4.706 4.350 0.011 0.000 0.301 291 E C -1.499 175.104 176.600 0.005 0.000 0.948 291 E CA -0.518 55.877 56.400 -0.010 0.000 0.804 291 E CB 2.468 32.168 29.700 -0.000 0.000 1.265 291 E HN 0.341 nan 8.360 nan 0.000 0.406 292 V N 4.847 124.767 119.914 0.010 0.000 2.349 292 V HA 0.496 4.622 4.120 0.011 0.000 0.284 292 V C 0.161 176.280 176.094 0.042 0.000 1.014 292 V CA -0.526 61.791 62.300 0.028 0.000 0.826 292 V CB 1.048 32.878 31.823 0.011 0.000 1.009 292 V HN 0.508 nan 8.190 nan 0.000 0.431 293 I N 6.911 127.521 120.570 0.067 0.000 2.339 293 I HA 0.392 4.568 4.170 0.011 0.000 0.290 293 I C -2.294 173.870 176.117 0.078 0.000 0.994 293 I CA -1.956 59.379 61.300 0.059 0.000 1.191 293 I CB 2.130 40.159 38.000 0.047 0.000 1.343 293 I HN 0.391 nan 8.210 nan 0.000 0.458 294 P HA 0.094 nan 4.420 nan 0.000 0.268 294 P C -0.709 176.611 177.300 0.033 0.000 1.204 294 P CA -0.342 62.792 63.100 0.057 0.000 0.768 294 P CB 0.454 32.174 31.700 0.035 0.000 0.842 295 L N 2.979 124.222 121.223 0.032 0.000 2.367 295 L HA 0.202 4.549 4.340 0.011 0.000 0.275 295 L C 1.093 177.943 176.870 -0.034 0.000 1.129 295 L CA 0.637 55.451 54.840 -0.043 0.000 0.839 295 L CB 0.263 42.259 42.059 -0.106 0.000 1.133 295 L HN 0.312 nan 8.230 nan 0.000 0.453 296 T N 1.447 115.972 114.554 -0.048 0.000 2.899 296 T HA 0.032 4.389 4.350 0.011 0.000 0.295 296 T C 1.218 175.894 174.700 -0.040 0.000 1.033 296 T CA -0.350 61.729 62.100 -0.035 0.000 1.084 296 T CB 0.827 69.674 68.868 -0.036 0.000 0.979 296 T HN 0.747 nan 8.240 nan 0.000 0.532 297 E N 2.233 122.417 120.200 -0.027 0.000 2.114 297 E HA -0.183 4.174 4.350 0.011 0.000 0.199 297 E C 1.654 178.233 176.600 -0.035 0.000 1.008 297 E CA 1.945 58.330 56.400 -0.026 0.000 0.810 297 E CB -0.046 29.644 29.700 -0.017 0.000 0.739 297 E HN 0.672 nan 8.360 nan 0.000 0.456 298 E N -0.717 119.460 120.200 -0.038 0.000 2.216 298 E HA 0.099 4.455 4.350 0.011 0.000 0.192 298 E C 1.726 178.290 176.600 -0.060 0.000 0.988 298 E CA 1.007 57.381 56.400 -0.043 0.000 0.834 298 E CB -0.277 29.400 29.700 -0.037 0.000 0.772 298 E HN 0.379 nan 8.360 nan 0.000 0.479 299 A N 0.692 123.467 122.820 -0.075 0.000 2.014 299 A HA -0.114 4.212 4.320 0.011 0.000 0.218 299 A C 1.914 179.417 177.584 -0.136 0.000 1.163 299 A CA 0.986 52.956 52.037 -0.111 0.000 0.652 299 A CB -0.122 18.801 19.000 -0.129 0.000 0.808 299 A HN 0.026 nan 8.150 nan 0.000 0.449 300 E N -0.558 119.580 120.200 -0.103 0.000 2.076 300 E HA -0.062 4.295 4.350 0.011 0.000 0.190 300 E C 1.904 178.462 176.600 -0.069 0.000 0.979 300 E CA 0.579 56.923 56.400 -0.092 0.000 0.807 300 E CB -0.277 29.393 29.700 -0.050 0.000 0.761 300 E HN 0.468 nan 8.360 nan 0.000 0.454 301 L N 1.819 123.009 121.223 -0.055 0.000 2.046 301 L HA -0.192 4.155 4.340 0.011 0.000 0.208 301 L C 2.435 179.274 176.870 -0.050 0.000 1.077 301 L CA 2.004 56.818 54.840 -0.043 0.000 0.747 301 L CB -0.449 41.589 42.059 -0.036 0.000 0.896 301 L HN 0.188 nan 8.230 nan 0.000 0.432 302 E N -1.007 119.155 120.200 -0.063 0.000 2.150 302 E HA -0.246 4.110 4.350 0.011 0.000 0.193 302 E C 2.186 178.737 176.600 -0.081 0.000 0.985 302 E CA 1.107 57.467 56.400 -0.066 0.000 0.814 302 E CB -0.289 29.369 29.700 -0.070 0.000 0.752 302 E HN 0.384 nan 8.360 nan 0.000 0.466 303 L N 1.201 122.360 121.223 -0.106 0.000 2.056 303 L HA -0.007 4.340 4.340 0.011 0.000 0.207 303 L C 2.420 179.246 176.870 -0.073 0.000 1.078 303 L CA 2.113 56.878 54.840 -0.124 0.000 0.749 303 L CB -0.740 41.205 42.059 -0.190 0.000 0.901 303 L HN 0.221 nan 8.230 nan 0.000 0.433 304 A N -0.730 122.059 122.820 -0.053 0.000 1.877 304 A HA -0.246 4.081 4.320 0.011 0.000 0.216 304 A C 2.197 179.763 177.584 -0.030 0.000 1.186 304 A CA 1.922 53.942 52.037 -0.028 0.000 0.620 304 A CB -0.691 18.297 19.000 -0.020 0.000 0.822 304 A HN 0.567 nan 8.150 nan 0.000 0.443 305 E N -0.082 120.097 120.200 -0.035 0.000 2.077 305 E HA -0.159 4.197 4.350 0.011 0.000 0.193 305 E C 1.949 178.525 176.600 -0.039 0.000 0.989 305 E CA 1.195 57.577 56.400 -0.031 0.000 0.800 305 E CB -0.127 29.556 29.700 -0.030 0.000 0.746 305 E HN 0.536 nan 8.360 nan 0.000 0.452 306 N N 0.534 119.202 118.700 -0.053 0.000 2.104 306 N HA -0.190 4.557 4.740 0.011 0.000 0.190 306 N C 1.704 177.164 175.510 -0.084 0.000 1.024 306 N CA 0.922 53.929 53.050 -0.071 0.000 0.853 306 N CB -0.250 38.190 38.487 -0.078 0.000 1.008 306 N HN 0.105 nan 8.380 nan 0.000 0.424 307 R N 0.994 121.458 120.500 -0.060 0.000 2.083 307 R HA -0.158 4.188 4.340 0.011 0.000 0.237 307 R C 1.757 178.030 176.300 -0.046 0.000 1.137 307 R CA 1.522 57.594 56.100 -0.047 0.000 0.951 307 R CB -0.062 30.229 30.300 -0.016 0.000 0.851 307 R HN 0.071 nan 8.270 nan 0.000 0.434 308 E N 0.437 120.618 120.200 -0.032 0.000 2.077 308 E HA -0.125 4.232 4.350 0.011 0.000 0.193 308 E C 1.847 178.437 176.600 -0.017 0.000 0.989 308 E CA 1.336 57.725 56.400 -0.017 0.000 0.800 308 E CB -0.103 29.592 29.700 -0.008 0.000 0.746 308 E HN 0.412 nan 8.360 nan 0.000 0.452 309 I N 0.044 120.593 120.570 -0.035 0.000 2.179 309 I HA -0.242 3.935 4.170 0.011 0.000 0.242 309 I C 1.809 177.874 176.117 -0.088 0.000 1.088 309 I CA 0.857 62.146 61.300 -0.017 0.000 1.357 309 I CB -0.218 37.770 38.000 -0.020 0.000 1.051 309 I HN 0.097 nan 8.210 nan 0.000 0.409 310 L N 0.749 121.807 121.223 -0.274 0.000 2.622 310 L HA -0.105 4.242 4.340 0.011 0.000 0.233 310 L C 1.933 178.721 176.870 -0.137 0.000 1.156 310 L CA 0.394 54.937 54.840 -0.494 0.000 0.866 310 L CB -0.464 41.336 42.059 -0.432 0.000 0.980 310 L HN 0.133 nan 8.230 nan 0.000 0.448 311 K N 0.381 120.767 120.400 -0.024 0.000 2.426 311 K HA 0.030 4.356 4.320 0.011 0.000 0.193 311 K C 0.426 177.077 176.600 0.086 0.000 1.028 311 K CA 0.281 56.587 56.287 0.032 0.000 1.047 311 K CB 0.176 32.688 32.500 0.021 0.000 0.821 311 K HN 0.029 nan 8.250 nan 0.000 0.513 312 E N 0.297 120.588 120.200 0.151 0.000 2.202 312 E HA 0.368 4.725 4.350 0.011 0.000 0.272 312 E C -2.629 174.091 176.600 0.200 0.000 0.951 312 E CA -2.973 53.520 56.400 0.154 0.000 0.813 312 E CB 1.342 31.122 29.700 0.133 0.000 1.151 312 E HN -0.126 nan 8.360 nan 0.000 0.398 313 P HA 0.234 nan 4.420 nan 0.000 0.276 313 P C -1.108 176.020 177.300 -0.286 0.000 1.252 313 P CA -0.501 62.552 63.100 -0.077 0.000 0.802 313 P CB 0.838 32.458 31.700 -0.133 0.000 1.035 314 V N 2.284 121.920 119.914 -0.462 0.000 2.540 314 V HA 0.377 4.504 4.120 0.011 0.000 0.302 314 V C -0.293 175.388 176.094 -0.688 0.000 1.035 314 V CA -0.483 61.514 62.300 -0.505 0.000 0.873 314 V CB 1.292 32.819 31.823 -0.493 0.000 0.992 314 V HN 0.587 nan 8.190 nan 0.000 0.428 315 H N 2.171 120.987 119.070 -0.422 0.000 2.690 315 H HA 0.855 5.417 4.556 0.011 0.000 0.368 315 H C 0.119 174.828 175.328 -1.033 0.000 1.150 315 H CA -0.237 55.407 56.048 -0.674 0.000 1.174 315 H CB 2.597 32.122 29.762 -0.394 0.000 1.684 315 H HN 0.914 nan 8.280 nan 0.000 0.538 316 G N 0.269 108.156 108.800 -1.521 0.000 2.608 316 G HA2 0.478 4.445 3.960 0.011 0.000 0.291 316 G HA3 0.478 4.445 3.960 0.011 0.000 0.291 316 G C -0.780 173.521 174.900 -0.999 0.000 1.425 316 G CA -0.355 44.011 45.100 -1.224 0.000 0.787 316 G HN 0.530 nan 8.290 nan 0.000 0.484 317 V N -2.177 117.580 119.914 -0.262 0.000 3.193 317 V HA 0.814 4.941 4.120 0.011 0.000 0.320 317 V C -0.358 175.846 176.094 0.183 0.000 1.112 317 V CA -1.347 60.886 62.300 -0.112 0.000 1.026 317 V CB 1.079 32.908 31.823 0.012 0.000 1.128 317 V HN 0.685 nan 8.190 nan 0.000 0.452 318 Y N -0.581 119.951 120.300 0.387 0.000 2.392 318 Y HA 0.495 5.051 4.550 0.011 0.000 0.323 318 Y C -0.117 176.001 175.900 0.363 0.000 1.291 318 Y CA -0.293 58.054 58.100 0.413 0.000 1.345 318 Y CB 0.775 39.429 38.460 0.324 0.000 1.320 318 Y HN 0.723 nan 8.280 nan 0.000 0.518 319 Y N 1.967 122.532 120.300 0.442 0.000 2.335 319 Y HA 0.161 4.718 4.550 0.011 0.000 0.331 319 Y C -0.506 175.500 175.900 0.176 0.000 1.094 319 Y CA -1.115 57.146 58.100 0.270 0.000 1.253 319 Y CB 0.519 39.209 38.460 0.384 0.000 1.203 319 Y HN 0.485 nan 8.280 nan 0.000 0.508 320 D N 8.812 128.919 120.400 -0.489 0.000 2.461 320 D HA 0.265 4.911 4.640 0.011 0.000 0.240 320 D C -2.059 173.730 176.300 -0.852 0.000 1.094 320 D CA -2.506 51.217 54.000 -0.463 0.000 0.868 320 D CB 1.712 42.392 40.800 -0.200 0.000 1.062 320 D HN 0.367 nan 8.370 nan 0.000 0.530 321 P HA -0.132 nan 4.420 nan 0.000 0.226 321 P C 0.919 178.070 177.300 -0.248 0.000 1.146 321 P CA 0.628 63.393 63.100 -0.558 0.000 0.773 321 P CB 0.186 31.777 31.700 -0.181 0.000 0.772 322 S N -2.161 113.411 115.700 -0.214 0.000 2.562 322 S HA 0.104 4.581 4.470 0.011 0.000 0.221 322 S C 0.770 175.306 174.600 -0.108 0.000 0.975 322 S CA -0.057 58.072 58.200 -0.118 0.000 0.918 322 S CB -0.396 62.752 63.200 -0.086 0.000 0.772 322 S HN 0.138 nan 8.310 nan 0.000 0.531 323 K N 0.974 121.286 120.400 -0.147 0.000 2.295 323 K HA 0.447 4.773 4.320 0.011 0.000 0.239 323 K C -1.133 175.403 176.600 -0.107 0.000 0.991 323 K CA -0.939 55.281 56.287 -0.111 0.000 0.845 323 K CB 0.794 33.232 32.500 -0.104 0.000 1.197 323 K HN 0.014 nan 8.250 nan 0.000 0.441 324 D N 1.043 121.385 120.400 -0.097 0.000 2.382 324 D HA 0.064 4.710 4.640 0.011 0.000 0.240 324 D C -0.696 175.500 176.300 -0.173 0.000 1.146 324 D CA -0.040 53.891 54.000 -0.115 0.000 0.897 324 D CB 0.783 41.514 40.800 -0.116 0.000 1.197 324 D HN 0.053 nan 8.370 nan 0.000 0.432 325 L N 2.919 124.009 121.223 -0.221 0.000 2.282 325 L HA 0.339 4.685 4.340 0.011 0.000 0.288 325 L C -0.869 175.734 176.870 -0.445 0.000 1.033 325 L CA -0.397 54.224 54.840 -0.365 0.000 0.807 325 L CB 0.902 42.719 42.059 -0.402 0.000 1.209 325 L HN 0.182 nan 8.230 nan 0.000 0.423 326 I N 4.440 124.646 120.570 -0.606 0.000 2.465 326 I HA 0.636 4.812 4.170 0.011 0.000 0.291 326 I C -0.189 175.445 176.117 -0.804 0.000 1.014 326 I CA -0.695 60.171 61.300 -0.723 0.000 1.093 326 I CB 1.533 38.986 38.000 -0.911 0.000 1.267 326 I HN 0.689 nan 8.210 nan 0.000 0.431 327 A N 5.237 127.651 122.820 -0.677 0.000 2.330 327 A HA 0.688 5.015 4.320 0.011 0.000 0.313 327 A C -0.546 176.921 177.584 -0.194 0.000 1.124 327 A CA -0.547 51.197 52.037 -0.488 0.000 0.774 327 A CB 1.447 19.988 19.000 -0.766 0.000 1.198 327 A HN 0.761 nan 8.150 nan 0.000 0.465 328 E N 2.212 122.426 120.200 0.024 0.000 2.199 328 E HA 0.718 5.075 4.350 0.011 0.000 0.269 328 E C -1.378 175.349 176.600 0.211 0.000 0.899 328 E CA -0.459 56.023 56.400 0.136 0.000 0.772 328 E CB 1.265 31.079 29.700 0.191 0.000 1.155 328 E HN 0.625 nan 8.360 nan 0.000 0.408 329 I N 2.956 123.650 120.570 0.206 0.000 2.608 329 I HA 0.329 4.506 4.170 0.011 0.000 0.295 329 I C -0.916 175.344 176.117 0.238 0.000 1.049 329 I CA -0.941 60.512 61.300 0.255 0.000 1.063 329 I CB 2.122 40.252 38.000 0.216 0.000 1.248 329 I HN 0.492 nan 8.210 nan 0.000 0.424 330 Q N 3.736 123.696 119.800 0.267 0.000 2.397 330 Q HA 0.417 4.764 4.340 0.011 0.000 0.275 330 Q C -0.927 175.158 176.000 0.142 0.000 1.090 330 Q CA -0.880 55.030 55.803 0.178 0.000 0.809 330 Q CB 2.570 31.364 28.738 0.093 0.000 1.362 330 Q HN 0.350 nan 8.270 nan 0.000 0.431 331 K N 1.530 121.883 120.400 -0.079 0.000 2.276 331 K HA 0.151 4.478 4.320 0.011 0.000 0.285 331 K C -0.076 176.292 176.600 -0.387 0.000 1.062 331 K CA -0.103 55.820 56.287 -0.607 0.000 0.918 331 K CB 0.684 32.751 32.500 -0.723 0.000 1.055 331 K HN 0.493 nan 8.250 nan 0.000 0.477 332 Q N 2.295 121.842 119.800 -0.422 0.000 2.319 332 Q HA 0.182 4.529 4.340 0.011 0.000 0.209 332 Q C 0.377 176.240 176.000 -0.228 0.000 0.884 332 Q CA 0.576 56.243 55.803 -0.228 0.000 0.938 332 Q CB 1.116 29.776 28.738 -0.130 0.000 1.098 332 Q HN 1.005 nan 8.270 nan 0.000 0.517 333 G N 1.165 109.762 108.800 -0.339 0.000 2.699 333 G HA2 -0.176 3.791 3.960 0.011 0.000 0.686 333 G HA3 -0.176 3.791 3.960 0.011 0.000 0.686 333 G C -0.507 174.288 174.900 -0.175 0.000 1.301 333 G CA -0.368 44.594 45.100 -0.231 0.000 0.816 333 G HN 0.069 nan 8.290 nan 0.000 0.595 334 Q N -1.816 117.915 119.800 -0.115 0.000 2.494 334 Q HA -0.180 4.167 4.340 0.011 0.000 0.272 334 Q C 1.722 177.696 176.000 -0.044 0.000 1.145 334 Q CA 2.802 58.564 55.803 -0.068 0.000 0.943 334 Q CB -1.869 26.834 28.738 -0.057 0.000 1.338 334 Q HN 2.967 nan 8.270 nan 0.000 0.492 335 G N -0.290 108.489 108.800 -0.036 0.000 2.198 335 G HA2 -0.326 3.641 3.960 0.011 0.000 0.260 335 G HA3 -0.326 3.641 3.960 0.011 0.000 0.260 335 G C -0.080 174.892 174.900 0.120 0.000 1.025 335 G CA 0.887 46.045 45.100 0.096 0.000 0.769 335 G HN 0.343 nan 8.290 nan 0.000 0.507 336 Q N -1.383 118.374 119.800 -0.073 0.000 2.337 336 Q HA 0.735 5.082 4.340 0.011 0.000 0.266 336 Q C -0.873 175.037 176.000 -0.150 0.000 1.023 336 Q CA -0.569 55.239 55.803 0.008 0.000 0.829 336 Q CB 1.150 29.866 28.738 -0.037 0.000 1.306 336 Q HN 0.362 nan 8.270 nan 0.000 0.449 337 W N 0.987 122.351 121.300 0.106 0.000 3.022 337 W HA 0.559 5.225 4.660 0.011 0.000 0.335 337 W C -0.590 176.033 176.519 0.174 0.000 1.133 337 W CA -0.697 56.737 57.345 0.148 0.000 1.219 337 W CB 1.514 31.097 29.460 0.205 0.000 1.409 337 W HN 0.576 nan 8.180 nan 0.000 0.507 338 T N -0.428 114.324 114.554 0.329 0.000 2.940 338 T HA 0.862 5.219 4.350 0.011 0.000 0.288 338 T C -1.162 173.718 174.700 0.301 0.000 1.033 338 T CA -0.683 61.546 62.100 0.214 0.000 1.033 338 T CB 1.969 70.886 68.868 0.081 0.000 1.079 338 T HN 0.527 nan 8.240 nan 0.000 0.496 339 Y N -1.149 119.239 120.300 0.147 0.000 2.609 339 Y HA 0.764 5.320 4.550 0.011 0.000 0.336 339 Y C -1.752 174.214 175.900 0.108 0.000 1.129 339 Y CA -1.418 56.759 58.100 0.128 0.000 1.040 339 Y CB 1.320 39.855 38.460 0.124 0.000 1.310 339 Y HN 0.627 nan 8.280 nan 0.000 0.460 340 Q N 2.615 122.576 119.800 0.267 0.000 2.331 340 Q HA 0.699 5.046 4.340 0.011 0.000 0.272 340 Q C -1.500 174.656 176.000 0.259 0.000 1.062 340 Q CA -0.563 55.365 55.803 0.209 0.000 0.806 340 Q CB 3.221 32.068 28.738 0.181 0.000 1.312 340 Q HN 0.762 nan 8.270 nan 0.000 0.431 341 I N 3.359 124.054 120.570 0.209 0.000 2.433 341 I HA 0.622 4.798 4.170 0.011 0.000 0.292 341 I C -0.971 175.156 176.117 0.017 0.000 1.001 341 I CA -0.998 60.293 61.300 -0.015 0.000 1.119 341 I CB 0.793 38.790 38.000 -0.006 0.000 1.289 341 I HN 0.676 nan 8.210 nan 0.000 0.438 342 Y N 2.921 123.126 120.300 -0.158 0.000 2.744 342 Y HA 0.498 5.054 4.550 0.011 0.000 0.330 342 Y C -0.285 175.510 175.900 -0.176 0.000 1.263 342 Y CA -0.869 57.146 58.100 -0.141 0.000 1.065 342 Y CB 1.037 39.424 38.460 -0.121 0.000 1.306 342 Y HN 0.426 nan 8.280 nan 0.000 0.459 343 Q N -0.310 119.546 119.800 0.093 0.000 2.471 343 Q HA 0.274 4.621 4.340 0.011 0.000 0.259 343 Q C -0.753 175.318 176.000 0.117 0.000 0.850 343 Q CA 0.098 55.897 55.803 -0.007 0.000 0.981 343 Q CB 1.474 30.181 28.738 -0.051 0.000 1.180 343 Q HN 0.727 nan 8.270 nan 0.000 0.571 344 E N 2.371 122.660 120.200 0.149 0.000 2.187 344 E HA 0.257 4.614 4.350 0.011 0.000 0.268 344 E C -2.580 173.995 176.600 -0.042 0.000 0.896 344 E CA -2.548 53.891 56.400 0.065 0.000 0.766 344 E CB 1.902 31.619 29.700 0.028 0.000 1.142 344 E HN -0.055 nan 8.360 nan 0.000 0.408 345 P HA -0.126 nan 4.420 nan 0.000 0.261 345 P C -0.301 176.704 177.300 -0.491 0.000 1.173 345 P CA 0.779 63.467 63.100 -0.686 0.000 0.760 345 P CB 0.113 31.474 31.700 -0.566 0.000 0.783 346 F N -0.686 119.022 119.950 -0.405 0.000 2.794 346 F HA -0.202 4.331 4.527 0.011 0.000 0.335 346 F C 0.767 176.467 175.800 -0.168 0.000 0.653 346 F CA 0.827 58.678 58.000 -0.248 0.000 1.266 346 F CB -1.359 37.534 39.000 -0.178 0.000 1.666 346 F HN 0.303 nan 8.300 nan 0.000 0.314 347 K N 1.785 122.153 120.400 -0.054 0.000 2.499 347 K HA 0.312 4.638 4.320 0.011 0.000 0.215 347 K C -0.316 176.301 176.600 0.028 0.000 1.041 347 K CA -0.246 56.038 56.287 -0.005 0.000 1.031 347 K CB 0.352 32.861 32.500 0.014 0.000 1.479 347 K HN 0.050 nan 8.250 nan 0.000 0.518 348 N N 2.360 121.072 118.700 0.020 0.000 2.520 348 N HA 0.142 4.889 4.740 0.011 0.000 0.273 348 N C 1.251 176.840 175.510 0.131 0.000 1.155 348 N CA -0.104 53.001 53.050 0.092 0.000 0.967 348 N CB 1.409 39.936 38.487 0.067 0.000 1.092 348 N HN 0.264 nan 8.380 nan 0.000 0.457 349 L N 1.132 122.486 121.223 0.217 0.000 2.168 349 L HA 0.127 4.474 4.340 0.011 0.000 0.203 349 L C 0.885 178.046 176.870 0.484 0.000 1.078 349 L CA 0.874 55.939 54.840 0.374 0.000 0.780 349 L CB 0.098 42.349 42.059 0.320 0.000 0.939 349 L HN 0.466 nan 8.230 nan 0.000 0.451 350 K N -0.065 120.538 120.400 0.338 0.000 2.561 350 K HA 0.293 4.620 4.320 0.011 0.000 0.254 350 K C -1.324 175.376 176.600 0.167 0.000 0.942 350 K CA -0.405 56.061 56.287 0.298 0.000 0.818 350 K CB 1.805 34.453 32.500 0.248 0.000 1.306 350 K HN -0.045 nan 8.250 nan 0.000 0.435 351 T N 0.118 114.697 114.554 0.042 0.000 2.861 351 T HA 0.838 5.195 4.350 0.011 0.000 0.287 351 T C 0.041 174.524 174.700 -0.362 0.000 1.003 351 T CA -0.594 61.404 62.100 -0.169 0.000 0.977 351 T CB 1.817 70.629 68.868 -0.094 0.000 0.996 351 T HN 0.646 nan 8.240 nan 0.000 0.448 352 G N 1.074 109.308 108.800 -0.944 0.000 2.870 352 G HA2 0.727 4.693 3.960 0.011 0.000 0.299 352 G HA3 0.727 4.693 3.960 0.011 0.000 0.299 352 G C -1.826 172.768 174.900 -0.509 0.000 1.324 352 G CA -1.093 43.562 45.100 -0.742 0.000 0.808 352 G HN 0.841 nan 8.290 nan 0.000 0.535 353 K N -1.202 119.185 120.400 -0.023 0.000 2.523 353 K HA 0.555 4.882 4.320 0.011 0.000 0.257 353 K C -2.309 174.519 176.600 0.381 0.000 0.932 353 K CA -0.792 55.605 56.287 0.184 0.000 0.812 353 K CB 2.516 35.074 32.500 0.096 0.000 1.326 353 K HN 0.535 nan 8.250 nan 0.000 0.433 354 Y N 1.875 122.348 120.300 0.289 0.000 2.361 354 Y HA 0.680 5.237 4.550 0.011 0.000 0.337 354 Y C -1.336 174.701 175.900 0.227 0.000 0.965 354 Y CA -0.692 57.541 58.100 0.221 0.000 1.091 354 Y CB 1.725 40.278 38.460 0.155 0.000 1.182 354 Y HN 0.651 nan 8.280 nan 0.000 0.450 355 A N 6.648 129.165 122.820 -0.504 0.000 2.312 355 A HA 0.573 4.900 4.320 0.011 0.000 0.328 355 A C -0.420 176.757 177.584 -0.679 0.000 1.158 355 A CA -1.002 50.813 52.037 -0.371 0.000 0.821 355 A CB 0.735 19.619 19.000 -0.193 0.000 1.170 355 A HN 0.794 nan 8.150 nan 0.000 0.490 356 R N 2.477 122.825 120.500 -0.252 0.000 2.538 356 R HA 0.090 4.436 4.340 0.011 0.000 0.282 356 R C -0.293 175.927 176.300 -0.133 0.000 1.009 356 R CA 0.376 56.399 56.100 -0.129 0.000 1.063 356 R CB -0.008 30.328 30.300 0.060 0.000 0.945 356 R HN 0.823 nan 8.270 nan 0.000 0.414 357 M N 4.345 123.907 119.600 -0.064 0.000 2.239 357 M HA 0.094 4.581 4.480 0.011 0.000 0.348 357 M C 0.786 177.087 176.300 0.001 0.000 1.239 357 M CA 0.558 55.848 55.300 -0.016 0.000 1.114 357 M CB 0.548 33.178 32.600 0.051 0.000 1.641 357 M HN 0.374 nan 8.290 nan 0.000 0.453 358 R N 1.491 121.988 120.500 -0.006 0.000 2.698 358 R HA 0.371 4.718 4.340 0.011 0.000 0.266 358 R C 0.157 176.459 176.300 0.005 0.000 1.026 358 R CA 0.465 56.562 56.100 -0.005 0.000 1.102 358 R CB 0.157 30.451 30.300 -0.009 0.000 0.978 358 R HN 0.924 nan 8.270 nan 0.000 0.436 359 G N -0.779 108.016 108.800 -0.009 0.000 2.384 359 G HA2 0.304 4.271 3.960 0.011 0.000 0.300 359 G HA3 0.304 4.271 3.960 0.011 0.000 0.300 359 G C -0.154 174.701 174.900 -0.074 0.000 1.582 359 G CA -0.228 44.858 45.100 -0.023 0.000 0.875 359 G HN 0.554 nan 8.290 nan 0.000 0.628 360 A N 0.491 123.200 122.820 -0.186 0.000 1.858 360 A HA 0.221 4.547 4.320 0.011 0.000 0.216 360 A C 1.046 178.419 177.584 -0.353 0.000 1.190 360 A CA 1.506 53.324 52.037 -0.365 0.000 0.617 360 A CB -0.524 18.076 19.000 -0.667 0.000 0.827 360 A HN 0.787 nan 8.150 nan 0.000 0.443 361 H N -2.235 116.874 119.070 0.065 0.000 2.670 361 H HA 0.696 5.259 4.556 0.012 0.000 0.361 361 H C -0.418 174.964 175.328 0.090 0.000 1.169 361 H CA 0.246 56.337 56.048 0.072 0.000 1.198 361 H CB 1.383 31.192 29.762 0.079 0.000 1.700 361 H HN 0.277 nan 8.280 nan 0.000 0.542 362 T N 0.594 115.280 114.554 0.220 0.000 2.677 362 T HA 0.362 4.719 4.350 0.011 0.000 0.305 362 T C -1.712 173.070 174.700 0.137 0.000 1.569 362 T CA -0.900 61.298 62.100 0.163 0.000 0.984 362 T CB 1.507 70.449 68.868 0.124 0.000 1.629 362 T HN 0.992 nan 8.240 nan 0.000 0.494 363 N N 0.106 118.864 118.700 0.096 0.000 2.598 363 N HA 0.393 5.139 4.740 0.011 0.000 0.263 363 N C -0.145 175.386 175.510 0.034 0.000 1.254 363 N CA -0.603 52.480 53.050 0.056 0.000 0.863 363 N CB 0.811 39.301 38.487 0.006 0.000 1.586 363 N HN 0.388 nan 8.380 nan 0.000 0.491 364 D N 0.256 120.715 120.400 0.098 0.000 2.149 364 D HA -0.101 4.545 4.640 0.011 0.000 0.198 364 D C 1.588 177.879 176.300 -0.016 0.000 0.990 364 D CA 1.223 55.355 54.000 0.220 0.000 0.839 364 D CB -0.039 40.949 40.800 0.312 0.000 0.948 364 D HN 0.388 nan 8.370 nan 0.000 0.460 365 V N 1.064 120.800 119.914 -0.296 0.000 2.358 365 V HA -0.219 3.908 4.120 0.011 0.000 0.246 365 V C 2.357 178.140 176.094 -0.517 0.000 1.047 365 V CA 1.456 63.412 62.300 -0.572 0.000 1.035 365 V CB -0.330 30.739 31.823 -1.257 0.000 0.658 365 V HN 0.182 nan 8.190 nan 0.000 0.452 366 K N -0.281 119.863 120.400 -0.427 0.000 2.057 366 K HA -0.212 4.115 4.320 0.011 0.000 0.207 366 K C 2.307 178.789 176.600 -0.197 0.000 1.049 366 K CA 1.596 57.763 56.287 -0.200 0.000 0.931 366 K CB -0.207 32.268 32.500 -0.041 0.000 0.714 366 K HN 0.536 nan 8.250 nan 0.000 0.440 367 Q N 0.513 120.196 119.800 -0.194 0.000 2.079 367 Q HA -0.151 4.196 4.340 0.011 0.000 0.200 367 Q C 2.158 177.714 176.000 -0.740 0.000 0.974 367 Q CA 0.965 56.604 55.803 -0.272 0.000 0.840 367 Q CB -0.117 28.605 28.738 -0.027 0.000 0.898 367 Q HN 0.154 nan 8.270 nan 0.000 0.430 368 L N 0.475 121.155 121.223 -0.904 0.000 2.083 368 L HA -0.158 4.189 4.340 0.011 0.000 0.209 368 L C 2.036 178.453 176.870 -0.754 0.000 1.083 368 L CA 1.946 56.167 54.840 -1.030 0.000 0.752 368 L CB -0.782 40.850 42.059 -0.712 0.000 0.899 368 L HN 0.114 nan 8.230 nan 0.000 0.433 369 T N -0.541 113.676 114.554 -0.563 0.000 2.746 369 T HA -0.174 4.183 4.350 0.011 0.000 0.267 369 T C 1.684 176.108 174.700 -0.459 0.000 1.039 369 T CA 1.721 63.540 62.100 -0.468 0.000 1.142 369 T CB -0.213 68.528 68.868 -0.211 0.000 0.866 369 T HN 0.480 nan 8.240 nan 0.000 0.444 370 E N 1.085 121.032 120.200 -0.422 0.000 2.077 370 E HA -0.052 4.305 4.350 0.011 0.000 0.193 370 E C 2.577 178.706 176.600 -0.784 0.000 0.989 370 E CA 0.956 57.099 56.400 -0.428 0.000 0.800 370 E CB -0.224 29.351 29.700 -0.208 0.000 0.746 370 E HN 0.479 nan 8.360 nan 0.000 0.452 371 A N 0.965 123.173 122.820 -1.021 0.000 1.902 371 A HA -0.147 4.180 4.320 0.011 0.000 0.217 371 A C 2.506 179.653 177.584 -0.728 0.000 1.181 371 A CA 1.153 52.520 52.037 -1.116 0.000 0.623 371 A CB -0.673 17.823 19.000 -0.840 0.000 0.818 371 A HN 0.119 nan 8.150 nan 0.000 0.443 372 V N 0.613 120.100 119.914 -0.712 0.000 2.343 372 V HA -0.288 3.839 4.120 0.011 0.000 0.247 372 V C 2.747 178.521 176.094 -0.533 0.000 1.051 372 V CA 2.107 63.931 62.300 -0.793 0.000 1.036 372 V CB -0.795 30.372 31.823 -1.093 0.000 0.654 372 V HN 0.636 nan 8.190 nan 0.000 0.451 373 Q N 0.083 119.616 119.800 -0.444 0.000 2.079 373 Q HA -0.241 4.106 4.340 0.011 0.000 0.200 373 Q C 2.222 178.086 176.000 -0.226 0.000 0.974 373 Q CA 1.513 57.153 55.803 -0.272 0.000 0.840 373 Q CB -0.411 28.199 28.738 -0.214 0.000 0.898 373 Q HN 0.513 nan 8.270 nan 0.000 0.430 374 K N 1.570 121.780 120.400 -0.316 0.000 2.026 374 K HA -0.069 4.257 4.320 0.011 0.000 0.208 374 K C 1.983 178.452 176.600 -0.219 0.000 1.048 374 K CA 1.065 57.199 56.287 -0.256 0.000 0.929 374 K CB -0.403 31.884 32.500 -0.356 0.000 0.713 374 K HN 0.162 nan 8.250 nan 0.000 0.439 375 I N 0.243 120.644 120.570 -0.281 0.000 2.226 375 I HA -0.276 3.901 4.170 0.011 0.000 0.245 375 I C 1.936 178.024 176.117 -0.048 0.000 1.100 375 I CA 1.506 62.665 61.300 -0.234 0.000 1.374 375 I CB -0.485 37.379 38.000 -0.228 0.000 1.057 375 I HN 0.231 nan 8.210 nan 0.000 0.413 376 T N 0.122 114.696 114.554 0.035 0.000 2.652 376 T HA -0.184 4.173 4.350 0.011 0.000 0.267 376 T C 1.925 176.627 174.700 0.004 0.000 1.039 376 T CA 2.195 64.338 62.100 0.072 0.000 1.153 376 T CB -0.353 68.549 68.868 0.055 0.000 0.863 376 T HN 0.364 nan 8.240 nan 0.000 0.428 377 T N 2.063 116.595 114.554 -0.037 0.000 2.746 377 T HA -0.081 4.276 4.350 0.011 0.000 0.267 377 T C 1.944 176.606 174.700 -0.064 0.000 1.039 377 T CA 1.160 63.234 62.100 -0.044 0.000 1.142 377 T CB -0.280 68.557 68.868 -0.051 0.000 0.866 377 T HN 0.542 nan 8.240 nan 0.000 0.444 378 E N 0.978 121.128 120.200 -0.083 0.000 2.153 378 E HA -0.077 4.280 4.350 0.011 0.000 0.194 378 E C 2.499 179.003 176.600 -0.160 0.000 0.988 378 E CA 1.105 57.432 56.400 -0.122 0.000 0.811 378 E CB -0.110 29.523 29.700 -0.112 0.000 0.746 378 E HN 0.335 nan 8.360 nan 0.000 0.466 379 S N 0.732 116.408 115.700 -0.041 0.000 2.387 379 S HA -0.040 4.437 4.470 0.011 0.000 0.226 379 S C 2.007 176.636 174.600 0.048 0.000 1.026 379 S CA 0.528 58.802 58.200 0.123 0.000 0.972 379 S CB -0.038 63.291 63.200 0.215 0.000 0.814 379 S HN 0.198 nan 8.310 nan 0.000 0.477 380 I N 1.055 121.622 120.570 -0.004 0.000 2.315 380 I HA -0.127 4.050 4.170 0.011 0.000 0.248 380 I C 2.109 178.178 176.117 -0.080 0.000 1.117 380 I CA 0.765 62.056 61.300 -0.015 0.000 1.404 380 I CB -0.354 37.642 38.000 -0.006 0.000 1.071 380 I HN 0.147 nan 8.210 nan 0.000 0.419 381 V N 1.275 121.111 119.914 -0.131 0.000 2.261 381 V HA -0.279 3.848 4.120 0.011 0.000 0.246 381 V C 2.245 178.168 176.094 -0.284 0.000 1.047 381 V CA 2.003 64.199 62.300 -0.172 0.000 1.015 381 V CB -0.330 31.390 31.823 -0.173 0.000 0.642 381 V HN 0.317 nan 8.190 nan 0.000 0.446 382 I N -1.795 118.481 120.570 -0.489 0.000 2.333 382 I HA -0.162 4.015 4.170 0.011 0.000 0.246 382 I C 2.059 177.662 176.117 -0.856 0.000 1.106 382 I CA 1.446 62.247 61.300 -0.832 0.000 1.411 382 I CB -0.228 36.860 38.000 -1.519 0.000 1.082 382 I HN 0.394 nan 8.210 nan 0.000 0.420 383 W N 0.044 121.167 121.300 -0.295 0.000 2.868 383 W HA 0.381 5.048 4.660 0.011 0.000 0.320 383 W C 1.456 177.830 176.519 -0.242 0.000 1.076 383 W CA 0.623 57.713 57.345 -0.425 0.000 1.576 383 W CB -0.141 28.913 29.460 -0.676 0.000 1.030 383 W HN 0.297 nan 8.180 nan 0.000 0.558 384 G N 2.379 111.186 108.800 0.012 0.000 2.143 384 G HA2 -0.299 3.667 3.960 0.011 0.000 0.248 384 G HA3 -0.299 3.667 3.960 0.011 0.000 0.248 384 G C 0.132 175.064 174.900 0.054 0.000 0.991 384 G CA 0.900 46.016 45.100 0.026 0.000 0.689 384 G HN 0.365 nan 8.290 nan 0.000 0.522 385 K N -1.563 118.881 120.400 0.073 0.000 2.579 385 K HA 0.688 5.014 4.320 0.011 0.000 0.284 385 K C -0.820 175.806 176.600 0.044 0.000 0.990 385 K CA -0.846 55.475 56.287 0.057 0.000 0.880 385 K CB 0.855 33.389 32.500 0.057 0.000 1.488 385 K HN 0.010 nan 8.250 nan 0.000 0.425 386 T N 3.315 117.885 114.554 0.026 0.000 2.856 386 T HA 0.368 4.724 4.350 0.011 0.000 0.292 386 T C -2.231 172.418 174.700 -0.085 0.000 0.980 386 T CA -1.017 61.090 62.100 0.011 0.000 1.091 386 T CB 0.960 69.871 68.868 0.071 0.000 0.936 386 T HN 0.469 nan 8.240 nan 0.000 0.503 387 P HA 0.350 nan 4.420 nan 0.000 0.278 387 P C -0.787 176.237 177.300 -0.461 0.000 1.258 387 P CA -0.821 62.026 63.100 -0.420 0.000 0.811 387 P CB 1.091 32.415 31.700 -0.627 0.000 1.063 388 K N 0.960 121.124 120.400 -0.393 0.000 2.205 388 K HA 0.387 4.714 4.320 0.011 0.000 0.279 388 K C -0.340 176.040 176.600 -0.367 0.000 1.027 388 K CA -0.230 55.916 56.287 -0.236 0.000 0.932 388 K CB 0.384 32.791 32.500 -0.155 0.000 1.032 388 K HN 0.350 nan 8.250 nan 0.000 0.466 389 F N 1.871 121.772 119.950 -0.081 0.000 2.425 389 F HA 0.296 4.829 4.527 0.011 0.000 0.331 389 F C 0.531 176.341 175.800 0.017 0.000 1.085 389 F CA -0.707 57.252 58.000 -0.068 0.000 1.028 389 F CB 1.166 40.098 39.000 -0.114 0.000 1.177 389 F HN 0.054 nan 8.300 nan 0.000 0.487 390 K N 4.927 125.440 120.400 0.187 0.000 2.425 390 K HA 0.538 4.865 4.320 0.011 0.000 0.259 390 K C -1.103 175.601 176.600 0.173 0.000 0.978 390 K CA -0.261 56.117 56.287 0.152 0.000 0.883 390 K CB 1.565 34.104 32.500 0.065 0.000 1.110 390 K HN 0.569 nan 8.250 nan 0.000 0.436 391 L N 3.945 125.305 121.223 0.229 0.000 2.342 391 L HA 0.486 4.833 4.340 0.011 0.000 0.271 391 L C -1.894 175.104 176.870 0.213 0.000 1.008 391 L CA -2.093 52.828 54.840 0.135 0.000 0.818 391 L CB 2.389 44.374 42.059 -0.123 0.000 1.296 391 L HN 0.265 nan 8.230 nan 0.000 0.427 392 P HA 0.199 nan 4.420 nan 0.000 0.220 392 P C -0.620 176.877 177.300 0.328 0.000 1.778 392 P CA 0.369 63.618 63.100 0.249 0.000 0.912 392 P CB 0.267 32.076 31.700 0.180 0.000 1.861 393 I N -0.246 120.581 120.570 0.429 0.000 2.644 393 I HA 0.226 4.403 4.170 0.011 0.000 0.291 393 I C -0.567 175.740 176.117 0.317 0.000 1.180 393 I CA -0.895 60.560 61.300 0.258 0.000 1.040 393 I CB 2.618 40.637 38.000 0.031 0.000 1.255 393 I HN -0.174 nan 8.210 nan 0.000 0.422 394 Q N 6.002 125.774 119.800 -0.047 0.000 2.364 394 Q HA 0.128 4.474 4.340 0.011 0.000 0.267 394 Q C 0.637 176.732 176.000 0.159 0.000 0.999 394 Q CA -0.181 55.440 55.803 -0.303 0.000 0.886 394 Q CB 1.098 29.612 28.738 -0.373 0.000 1.243 394 Q HN 0.556 nan 8.270 nan 0.000 0.415 395 K N 2.123 122.597 120.400 0.122 0.000 2.103 395 K HA -0.188 4.138 4.320 0.011 0.000 0.207 395 K C 1.538 178.302 176.600 0.273 0.000 1.048 395 K CA 1.335 57.772 56.287 0.250 0.000 0.930 395 K CB 0.207 32.698 32.500 -0.014 0.000 0.716 395 K HN 0.607 nan 8.250 nan 0.000 0.444 396 E N -0.109 120.154 120.200 0.105 0.000 2.106 396 E HA -0.104 4.252 4.350 0.011 0.000 0.192 396 E C 1.820 178.474 176.600 0.091 0.000 0.984 396 E CA 1.207 57.649 56.400 0.070 0.000 0.806 396 E CB 0.115 29.811 29.700 -0.007 0.000 0.750 396 E HN 0.281 nan 8.360 nan 0.000 0.458 397 T N 0.845 115.460 114.554 0.102 0.000 2.708 397 T HA -0.186 4.171 4.350 0.011 0.000 0.266 397 T C 1.295 176.129 174.700 0.223 0.000 1.037 397 T CA 1.058 63.219 62.100 0.101 0.000 1.146 397 T CB -0.442 68.460 68.868 0.058 0.000 0.865 397 T HN 0.448 nan 8.240 nan 0.000 0.435 398 W N 2.231 123.642 121.300 0.184 0.000 2.338 398 W HA -0.146 4.520 4.660 0.011 0.000 0.304 398 W C 2.134 178.902 176.519 0.416 0.000 1.212 398 W CA 1.494 59.023 57.345 0.307 0.000 1.264 398 W CB -0.202 29.502 29.460 0.407 0.000 1.142 398 W HN 0.363 nan 8.180 nan 0.000 0.512 399 E N -0.334 119.995 120.200 0.215 0.000 2.058 399 E HA -0.214 4.142 4.350 0.011 0.000 0.194 399 E C 2.020 178.361 176.600 -0.431 0.000 0.997 399 E CA 2.305 58.640 56.400 -0.110 0.000 0.801 399 E CB -0.281 29.440 29.700 0.035 0.000 0.746 399 E HN 0.104 nan 8.360 nan 0.000 0.450 400 T N 1.089 115.531 114.554 -0.186 0.000 2.746 400 T HA -0.185 4.172 4.350 0.011 0.000 0.267 400 T C 1.215 175.796 174.700 -0.199 0.000 1.039 400 T CA 1.259 63.248 62.100 -0.186 0.000 1.142 400 T CB -0.445 68.384 68.868 -0.065 0.000 0.866 400 T HN 0.442 nan 8.240 nan 0.000 0.444 401 W N 1.871 122.983 121.300 -0.313 0.000 2.329 401 W HA -0.159 4.507 4.660 0.010 0.000 0.324 401 W C 2.364 178.684 176.519 -0.331 0.000 1.222 401 W CA 1.523 58.684 57.345 -0.307 0.000 1.270 401 W CB -0.636 28.643 29.460 -0.301 0.000 1.167 401 W HN 0.490 nan 8.180 nan 0.000 0.467 402 W N 2.654 123.536 121.300 -0.697 0.000 2.425 402 W HA -0.157 4.510 4.660 0.011 0.000 0.277 402 W C 1.921 178.197 176.519 -0.404 0.000 1.231 402 W CA 2.129 59.056 57.345 -0.697 0.000 1.248 402 W CB -1.572 27.441 29.460 -0.744 0.000 1.117 402 W HN -0.028 nan 8.180 nan 0.000 0.568 403 T N -1.417 112.525 114.554 -1.021 0.000 2.951 403 T HA -0.113 4.243 4.350 0.011 0.000 0.268 403 T C 1.428 175.873 174.700 -0.425 0.000 1.073 403 T CA 1.298 62.867 62.100 -0.884 0.000 1.134 403 T CB -0.270 68.022 68.868 -0.961 0.000 0.884 403 T HN 0.006 nan 8.240 nan 0.000 0.479 404 E N -0.192 119.780 120.200 -0.380 0.000 2.389 404 E HA 0.188 4.545 4.350 0.011 0.000 0.199 404 E C -0.067 176.414 176.600 -0.198 0.000 0.978 404 E CA -0.205 56.052 56.400 -0.238 0.000 0.912 404 E CB -0.148 29.441 29.700 -0.185 0.000 0.907 404 E HN 0.574 nan 8.360 nan 0.000 0.494 405 Y N 2.636 122.603 120.300 -0.556 0.000 2.511 405 Y HA -0.128 4.428 4.550 0.010 0.000 0.332 405 Y C 1.391 177.112 175.900 -0.299 0.000 1.177 405 Y CA -0.697 57.036 58.100 -0.611 0.000 1.422 405 Y CB 0.372 38.144 38.460 -1.146 0.000 1.271 405 Y HN 0.135 nan 8.280 nan 0.000 0.550 406 W N 4.333 125.258 121.300 -0.625 0.000 2.525 406 W HA 0.001 4.668 4.660 0.011 0.000 0.259 406 W C -0.703 175.525 176.519 -0.486 0.000 1.253 406 W CA 0.223 57.284 57.345 -0.473 0.000 1.262 406 W CB -0.294 28.936 29.460 -0.384 0.000 1.122 406 W HN 0.515 nan 8.180 nan 0.000 0.607 407 Q N 0.645 119.455 119.800 -1.650 0.000 2.215 407 Q HA 0.565 4.911 4.340 0.011 0.000 0.256 407 Q C -0.295 175.415 176.000 -0.483 0.000 0.972 407 Q CA -0.621 54.457 55.803 -1.209 0.000 0.889 407 Q CB 2.026 29.961 28.738 -1.337 0.000 1.281 407 Q HN -0.029 nan 8.270 nan 0.000 0.456 408 A N 1.094 123.747 122.820 -0.277 0.000 2.401 408 A HA 0.503 4.830 4.320 0.011 0.000 0.259 408 A C -0.175 177.415 177.584 0.009 0.000 1.103 408 A CA 0.178 52.166 52.037 -0.081 0.000 0.789 408 A CB 0.901 19.861 19.000 -0.067 0.000 1.035 408 A HN 0.556 nan 8.150 nan 0.000 0.491 409 T N 0.776 115.402 114.554 0.120 0.000 2.853 409 T HA 0.577 4.934 4.350 0.011 0.000 0.311 409 T C -2.086 172.817 174.700 0.338 0.000 1.307 409 T CA -0.258 61.983 62.100 0.236 0.000 1.019 409 T CB 0.880 69.955 68.868 0.345 0.000 1.264 409 T HN 1.098 nan 8.240 nan 0.000 0.497 410 W N 4.167 125.555 121.300 0.146 0.000 3.275 410 W HA 0.687 5.353 4.660 0.011 0.000 0.306 410 W C -2.496 174.034 176.519 0.018 0.000 1.259 410 W CA -0.821 56.590 57.345 0.110 0.000 1.194 410 W CB 1.104 30.534 29.460 -0.050 0.000 1.375 410 W HN 0.543 nan 8.180 nan 0.000 0.564 411 I N 6.061 126.039 120.570 -0.987 0.000 2.533 411 I HA 0.327 4.504 4.170 0.011 0.000 0.290 411 I C -1.835 173.236 176.117 -1.745 0.000 1.056 411 I CA -2.464 58.091 61.300 -1.241 0.000 1.057 411 I CB 1.809 38.892 38.000 -1.528 0.000 1.240 411 I HN 0.192 nan 8.210 nan 0.000 0.423 412 P HA 0.055 nan 4.420 nan 0.000 0.274 412 P C -0.078 177.056 177.300 -0.275 0.000 1.260 412 P CA -0.389 62.189 63.100 -0.869 0.000 0.793 412 P CB 0.714 32.282 31.700 -0.219 0.000 1.048 413 E N 0.941 121.126 120.200 -0.024 0.000 2.966 413 E HA -0.084 4.272 4.350 0.011 0.000 0.254 413 E C -0.619 176.085 176.600 0.173 0.000 0.923 413 E CA 0.470 56.906 56.400 0.060 0.000 0.960 413 E CB -0.018 29.715 29.700 0.056 0.000 0.901 413 E HN 0.357 nan 8.360 nan 0.000 0.525 414 W N 3.054 124.285 121.300 -0.115 0.000 3.025 414 W HA 0.567 5.234 4.660 0.011 0.000 0.343 414 W C -1.379 175.111 176.519 -0.048 0.000 1.246 414 W CA -0.923 56.375 57.345 -0.079 0.000 1.178 414 W CB 0.601 29.951 29.460 -0.184 0.000 1.463 414 W HN 0.374 nan 8.180 nan 0.000 0.578 415 E N 1.110 121.373 120.200 0.106 0.000 2.340 415 E HA 0.342 4.699 4.350 0.011 0.000 0.273 415 E C -1.574 175.164 176.600 0.230 0.000 0.891 415 E CA -1.037 55.321 56.400 -0.071 0.000 0.757 415 E CB 3.190 32.864 29.700 -0.044 0.000 1.231 415 E HN 0.253 nan 8.360 nan 0.000 0.439 416 F N 2.641 122.600 119.950 0.014 0.000 2.529 416 F HA 0.290 4.824 4.527 0.011 0.000 0.365 416 F C -0.709 175.161 175.800 0.116 0.000 1.102 416 F CA -0.265 57.845 58.000 0.183 0.000 1.271 416 F CB 0.747 39.815 39.000 0.115 0.000 1.120 416 F HN 0.151 nan 8.300 nan 0.000 0.579 417 V N 7.466 127.000 119.914 -0.634 0.000 2.531 417 V HA 0.324 4.450 4.120 0.011 0.000 0.301 417 V C -0.760 174.748 176.094 -0.976 0.000 1.034 417 V CA -0.850 61.056 62.300 -0.656 0.000 0.865 417 V CB 1.473 33.170 31.823 -0.211 0.000 0.995 417 V HN 0.845 nan 8.190 nan 0.000 0.424 418 N N 4.551 122.726 118.700 -0.876 0.000 2.807 418 N HA 0.162 4.909 4.740 0.011 0.000 0.259 418 N C -0.328 175.106 175.510 -0.127 0.000 1.149 418 N CA 0.223 53.016 53.050 -0.428 0.000 1.042 418 N CB 0.584 38.980 38.487 -0.151 0.000 1.367 418 N HN 0.858 nan 8.380 nan 0.000 0.516 419 T N 1.178 115.694 114.554 -0.063 0.000 2.991 419 T HA 0.460 4.816 4.350 0.011 0.000 0.347 419 T C -2.783 171.937 174.700 0.035 0.000 1.122 419 T CA -1.863 60.233 62.100 -0.007 0.000 1.062 419 T CB 1.334 70.197 68.868 -0.008 0.000 1.043 419 T HN 0.084 nan 8.240 nan 0.000 0.491 420 P HA 0.209 nan 4.420 nan 0.000 0.268 420 P C -2.201 175.115 177.300 0.026 0.000 1.208 420 P CA -0.808 62.322 63.100 0.050 0.000 0.777 420 P CB -0.039 31.690 31.700 0.047 0.000 0.875 421 P HA 0.162 nan 4.420 nan 0.000 0.276 421 P C -0.783 176.553 177.300 0.061 0.000 1.230 421 P CA 0.123 63.245 63.100 0.037 0.000 0.776 421 P CB 0.706 32.417 31.700 0.018 0.000 0.888 422 L N 2.372 123.649 121.223 0.089 0.000 2.375 422 L HA 0.322 4.669 4.340 0.011 0.000 0.271 422 L C 0.537 177.464 176.870 0.095 0.000 1.107 422 L CA -1.234 53.680 54.840 0.122 0.000 0.806 422 L CB 1.174 43.321 42.059 0.146 0.000 1.146 422 L HN 0.137 nan 8.230 nan 0.000 0.447 423 V N 2.950 122.935 119.914 0.119 0.000 2.530 423 V HA 0.261 4.388 4.120 0.011 0.000 0.282 423 V C 0.190 176.281 176.094 -0.005 0.000 1.048 423 V CA -0.192 62.173 62.300 0.108 0.000 0.997 423 V CB 1.026 32.940 31.823 0.152 0.000 0.987 423 V HN 0.861 nan 8.190 nan 0.000 0.477 424 K N 4.635 124.977 120.400 -0.096 0.000 2.430 424 K HA 0.728 5.054 4.320 0.011 0.000 0.268 424 K C -1.589 174.819 176.600 -0.320 0.000 1.043 424 K CA -1.113 55.020 56.287 -0.257 0.000 0.899 424 K CB 1.757 33.997 32.500 -0.434 0.000 1.472 424 K HN 0.340 nan 8.250 nan 0.000 0.451 425 L N 1.881 122.923 121.223 -0.303 0.000 2.264 425 L HA 0.309 4.656 4.340 0.011 0.000 0.289 425 L C -0.061 176.627 176.870 -0.304 0.000 1.044 425 L CA -0.702 54.014 54.840 -0.207 0.000 0.807 425 L CB 0.469 42.474 42.059 -0.089 0.000 1.192 425 L HN 0.717 nan 8.230 nan 0.000 0.425 426 W N 2.525 123.766 121.300 -0.098 0.000 2.658 426 W HA 0.005 4.672 4.660 0.011 0.000 0.263 426 W C 0.248 176.828 176.519 0.102 0.000 1.274 426 W CA 0.055 57.405 57.345 0.009 0.000 1.343 426 W CB 0.041 29.547 29.460 0.076 0.000 1.106 426 W HN 0.468 nan 8.180 nan 0.000 0.615 427 Y N -1.955 118.476 120.300 0.219 0.000 2.609 427 Y HA 0.680 5.239 4.550 0.015 0.000 0.336 427 Y C -1.120 174.849 175.900 0.116 0.000 1.129 427 Y CA -2.462 55.724 58.100 0.145 0.000 1.040 427 Y CB 0.881 39.425 38.460 0.141 0.000 1.310 427 Y HN -0.209 nan 8.280 nan 0.000 0.460 428 Q N 2.194 122.158 119.800 0.273 0.000 2.295 428 Q HA 0.521 4.867 4.340 0.011 0.000 0.259 428 Q C -1.731 174.391 176.000 0.202 0.000 0.966 428 Q CA -0.353 55.555 55.803 0.174 0.000 0.763 428 Q CB 1.660 30.448 28.738 0.083 0.000 1.283 428 Q HN 0.855 nan 8.270 nan 0.000 0.445 429 L N 2.276 123.631 121.223 0.220 0.000 2.467 429 L HA 0.246 4.593 4.340 0.011 0.000 0.270 429 L C 0.685 177.640 176.870 0.143 0.000 1.205 429 L CA -0.365 54.577 54.840 0.170 0.000 0.828 429 L CB 0.493 42.641 42.059 0.149 0.000 1.101 429 L HN 0.543 nan 8.230 nan 0.000 0.479 430 E N 1.663 121.965 120.200 0.171 0.000 2.374 430 E HA 0.077 4.434 4.350 0.011 0.000 0.260 430 E C 0.386 177.114 176.600 0.214 0.000 1.101 430 E CA -0.289 56.208 56.400 0.160 0.000 0.907 430 E CB 1.016 30.804 29.700 0.148 0.000 1.014 430 E HN 0.362 nan 8.360 nan 0.000 0.427 431 K N 0.784 121.243 120.400 0.097 0.000 2.284 431 K HA 0.096 4.423 4.320 0.011 0.000 0.198 431 K C 0.250 176.852 176.600 0.003 0.000 1.048 431 K CA 0.680 57.019 56.287 0.086 0.000 0.987 431 K CB 0.531 33.044 32.500 0.020 0.000 0.800 431 K HN 0.400 nan 8.250 nan 0.000 0.486 432 E N 0.441 120.508 120.200 -0.221 0.000 2.369 432 E HA 0.319 4.676 4.350 0.011 0.000 0.270 432 E C -2.663 173.369 176.600 -0.947 0.000 0.909 432 E CA -2.336 53.746 56.400 -0.530 0.000 0.775 432 E CB 1.922 31.465 29.700 -0.261 0.000 1.270 432 E HN -0.127 nan 8.360 nan 0.000 0.445 433 P HA 0.143 nan 4.420 nan 0.000 0.267 433 P C -0.125 177.000 177.300 -0.292 0.000 1.200 433 P CA 0.121 62.785 63.100 -0.726 0.000 0.772 433 P CB 0.528 32.009 31.700 -0.365 0.000 0.855 434 I N 2.529 123.022 120.570 -0.128 0.000 2.337 434 I HA 0.095 4.272 4.170 0.011 0.000 0.291 434 I C 0.660 176.756 176.117 -0.034 0.000 1.046 434 I CA -0.832 60.433 61.300 -0.058 0.000 1.324 434 I CB 0.857 38.854 38.000 -0.004 0.000 1.409 434 I HN 0.047 nan 8.210 nan 0.000 0.494 435 V N 6.563 126.454 119.914 -0.038 0.000 2.585 435 V HA 0.230 4.357 4.120 0.011 0.000 0.296 435 V C 1.309 177.399 176.094 -0.007 0.000 1.035 435 V CA 1.075 63.361 62.300 -0.022 0.000 1.084 435 V CB 0.540 32.349 31.823 -0.024 0.000 0.953 435 V HN 1.151 nan 8.190 nan 0.000 0.483 436 G N 3.675 112.476 108.800 0.002 0.000 2.179 436 G HA2 -0.131 3.836 3.960 0.011 0.000 0.260 436 G HA3 -0.131 3.836 3.960 0.011 0.000 0.260 436 G C 0.339 175.250 174.900 0.018 0.000 0.977 436 G CA 0.180 45.285 45.100 0.008 0.000 0.641 436 G HN 1.516 nan 8.290 nan 0.000 0.533 437 A N 0.120 122.954 122.820 0.024 0.000 2.301 437 A HA 0.715 5.041 4.320 0.011 0.000 0.312 437 A C 0.340 177.961 177.584 0.062 0.000 1.182 437 A CA 0.286 52.348 52.037 0.042 0.000 0.826 437 A CB 0.690 19.715 19.000 0.041 0.000 1.134 437 A HN 0.569 nan 8.150 nan 0.000 0.501 438 E N 1.017 121.273 120.200 0.093 0.000 2.437 438 E HA 0.160 4.517 4.350 0.011 0.000 0.263 438 E C -0.590 176.101 176.600 0.151 0.000 1.030 438 E CA 0.416 56.876 56.400 0.099 0.000 0.934 438 E CB 0.428 30.211 29.700 0.139 0.000 0.943 438 E HN 0.552 nan 8.360 nan 0.000 0.444 439 T N 4.738 119.326 114.554 0.057 0.000 2.756 439 T HA 0.327 4.684 4.350 0.011 0.000 0.290 439 T C -0.970 173.711 174.700 -0.031 0.000 0.985 439 T CA -0.386 61.733 62.100 0.032 0.000 0.955 439 T CB 0.056 68.900 68.868 -0.039 0.000 0.930 439 T HN 0.218 nan 8.240 nan 0.000 0.451 440 F N 2.925 122.762 119.950 -0.189 0.000 2.385 440 F HA 0.418 4.945 4.527 -0.000 0.000 0.360 440 F C -0.180 175.517 175.800 -0.172 0.000 1.122 440 F CA -1.345 56.572 58.000 -0.139 0.000 1.090 440 F CB 0.673 39.533 39.000 -0.233 0.000 1.150 440 F HN 0.516 nan 8.300 nan 0.000 0.472 441 Y N 3.327 123.704 120.300 0.128 0.000 2.383 441 Y HA 0.486 5.041 4.550 0.009 0.000 0.344 441 Y C 0.273 176.259 175.900 0.144 0.000 0.986 441 Y CA -0.893 57.262 58.100 0.090 0.000 1.175 441 Y CB 0.930 39.411 38.460 0.035 0.000 1.152 441 Y HN 0.405 nan 8.280 nan 0.000 0.511 442 V N -0.005 120.039 119.914 0.217 0.000 2.994 442 V HA 0.867 4.994 4.120 0.011 0.000 0.318 442 V C -0.878 175.295 176.094 0.132 0.000 1.085 442 V CA -0.519 61.905 62.300 0.206 0.000 0.998 442 V CB 2.214 34.142 31.823 0.176 0.000 1.063 442 V HN 0.641 nan 8.190 nan 0.000 0.447 443 D N -0.209 120.261 120.400 0.117 0.000 2.728 443 D HA 0.690 5.337 4.640 0.011 0.000 0.249 443 D C -0.574 175.768 176.300 0.069 0.000 1.225 443 D CA 0.595 54.639 54.000 0.074 0.000 0.748 443 D CB 1.907 42.733 40.800 0.045 0.000 1.326 443 D HN 1.228 nan 8.370 nan 0.000 0.426 444 G N -0.502 108.333 108.800 0.059 0.000 2.690 444 G HA2 0.921 4.887 3.960 0.011 0.000 0.291 444 G HA3 0.921 4.887 3.960 0.011 0.000 0.291 444 G C -1.641 173.286 174.900 0.045 0.000 1.403 444 G CA -0.128 45.005 45.100 0.054 0.000 0.864 444 G HN 0.717 nan 8.290 nan 0.000 0.480 445 A N -0.972 121.871 122.820 0.039 0.000 2.604 445 A HA 1.025 5.352 4.320 0.011 0.000 0.295 445 A C -0.615 176.986 177.584 0.027 0.000 1.067 445 A CA 0.094 52.152 52.037 0.035 0.000 0.683 445 A CB 1.403 20.426 19.000 0.039 0.000 1.281 445 A HN 2.425 nan 8.150 nan 0.000 0.407 446 A N 1.011 123.845 122.820 0.023 0.000 2.515 446 A HA 0.796 5.122 4.320 0.011 0.000 0.296 446 A C -0.981 176.611 177.584 0.013 0.000 1.094 446 A CA -0.655 51.392 52.037 0.016 0.000 0.718 446 A CB 1.333 20.340 19.000 0.011 0.000 1.307 446 A HN 0.888 nan 8.150 nan 0.000 0.408 447 N N 0.837 119.543 118.700 0.010 0.000 2.457 447 N HA 0.099 4.846 4.740 0.011 0.000 0.250 447 N C 0.956 176.469 175.510 0.004 0.000 0.982 447 N CA -0.452 52.602 53.050 0.008 0.000 0.941 447 N CB 1.046 39.537 38.487 0.007 0.000 1.120 447 N HN 0.780 nan 8.380 nan 0.000 0.505 448 R N 2.516 123.017 120.500 0.003 0.000 2.237 448 R HA -0.068 4.278 4.340 0.011 0.000 0.219 448 R C 0.132 176.432 176.300 -0.000 0.000 1.080 448 R CA 1.048 57.148 56.100 -0.000 0.000 0.995 448 R CB 0.080 30.379 30.300 -0.002 0.000 0.875 448 R HN 0.423 nan 8.270 nan 0.000 0.462 449 E N 1.078 121.279 120.200 0.001 0.000 2.060 449 E HA -0.072 4.285 4.350 0.011 0.000 0.189 449 E C 1.870 178.471 176.600 0.001 0.000 0.974 449 E CA 1.976 58.377 56.400 0.001 0.000 0.808 449 E CB 0.014 29.715 29.700 0.001 0.000 0.768 449 E HN 0.555 nan 8.360 nan 0.000 0.453 450 T N -2.541 112.014 114.554 0.002 0.000 3.037 450 T HA 0.199 4.555 4.350 0.011 0.000 0.251 450 T C 0.582 175.284 174.700 0.003 0.000 1.079 450 T CA 0.105 62.206 62.100 0.002 0.000 1.067 450 T CB 0.136 69.006 68.868 0.003 0.000 0.948 450 T HN -0.099 nan 8.240 nan 0.000 0.496 451 K N 0.035 120.437 120.400 0.003 0.000 3.446 451 K HA -0.077 4.249 4.320 0.011 0.000 0.312 451 K C -0.435 176.169 176.600 0.006 0.000 1.329 451 K CA 0.431 56.721 56.287 0.004 0.000 0.935 451 K CB -2.538 29.964 32.500 0.003 0.000 1.281 451 K HN 0.564 nan 8.250 nan 0.000 0.457 452 L N -0.092 121.135 121.223 0.007 0.000 2.312 452 L HA 0.617 4.964 4.340 0.011 0.000 0.281 452 L C 1.111 177.987 176.870 0.010 0.000 1.070 452 L CA -0.012 54.833 54.840 0.008 0.000 0.805 452 L CB 1.523 43.586 42.059 0.007 0.000 1.174 452 L HN 0.255 nan 8.230 nan 0.000 0.434 453 G N 2.306 111.114 108.800 0.013 0.000 2.866 453 G HA2 0.701 4.667 3.960 0.011 0.000 0.289 453 G HA3 0.701 4.667 3.960 0.011 0.000 0.289 453 G C -1.622 173.288 174.900 0.017 0.000 1.396 453 G CA -0.568 44.542 45.100 0.016 0.000 0.848 453 G HN 0.463 nan 8.290 nan 0.000 0.515 454 K N -1.120 119.292 120.400 0.020 0.000 2.508 454 K HA 0.732 5.058 4.320 0.011 0.000 0.260 454 K C -1.129 175.487 176.600 0.026 0.000 0.949 454 K CA -0.674 55.622 56.287 0.016 0.000 0.834 454 K CB 2.776 35.280 32.500 0.007 0.000 1.365 454 K HN 0.831 nan 8.250 nan 0.000 0.437 455 A N 0.872 123.707 122.820 0.024 0.000 2.486 455 A HA 0.923 5.250 4.320 0.011 0.000 0.300 455 A C -0.784 176.810 177.584 0.016 0.000 1.048 455 A CA -0.321 51.741 52.037 0.042 0.000 0.696 455 A CB 1.940 20.981 19.000 0.068 0.000 1.278 455 A HN 0.789 nan 8.150 nan 0.000 0.405 456 G N -0.329 108.490 108.800 0.031 0.000 2.489 456 G HA2 0.735 4.702 3.960 0.011 0.000 0.305 456 G HA3 0.735 4.702 3.960 0.011 0.000 0.305 456 G C -1.525 173.425 174.900 0.084 0.000 1.311 456 G CA 0.234 45.306 45.100 -0.046 0.000 0.813 456 G HN 2.094 nan 8.290 nan 0.000 0.480 457 Y N -2.009 118.347 120.300 0.094 0.000 2.656 457 Y HA 0.789 5.333 4.550 -0.010 0.000 0.334 457 Y C -0.858 175.080 175.900 0.065 0.000 1.179 457 Y CA -1.510 56.666 58.100 0.126 0.000 1.050 457 Y CB 1.266 39.874 38.460 0.248 0.000 1.308 457 Y HN 1.342 nan 8.280 nan 0.000 0.456 458 V N -0.482 119.650 119.914 0.362 0.000 2.841 458 V HA 0.956 5.083 4.120 0.011 0.000 0.310 458 V C -0.450 175.728 176.094 0.141 0.000 1.090 458 V CA -0.043 62.371 62.300 0.191 0.000 0.930 458 V CB 1.107 32.967 31.823 0.062 0.000 1.014 458 V HN 1.481 nan 8.190 nan 0.000 0.425 459 T N -0.078 114.454 114.554 -0.036 0.000 2.883 459 T HA 0.428 4.784 4.350 0.011 0.000 0.284 459 T C 0.884 175.554 174.700 -0.051 0.000 1.041 459 T CA -0.106 61.889 62.100 -0.176 0.000 1.007 459 T CB 1.738 70.214 68.868 -0.654 0.000 1.220 459 T HN 0.945 nan 8.240 nan 0.000 0.552 460 N N 0.224 118.910 118.700 -0.023 0.000 2.459 460 N HA -0.068 4.679 4.740 0.011 0.000 0.181 460 N C 0.979 176.471 175.510 -0.029 0.000 1.046 460 N CA 0.488 53.544 53.050 0.010 0.000 0.904 460 N CB -0.172 38.344 38.487 0.049 0.000 0.964 460 N HN 0.626 nan 8.380 nan 0.000 0.444 461 K N -0.218 120.142 120.400 -0.066 0.000 2.417 461 K HA 0.155 4.481 4.320 0.011 0.000 0.196 461 K C 0.522 177.096 176.600 -0.045 0.000 1.023 461 K CA 0.364 56.621 56.287 -0.050 0.000 1.122 461 K CB 0.222 32.689 32.500 -0.054 0.000 0.850 461 K HN 0.367 nan 8.250 nan 0.000 0.521 462 G N 2.178 110.949 108.800 -0.049 0.000 2.176 462 G HA2 -0.315 3.652 3.960 0.011 0.000 0.253 462 G HA3 -0.315 3.652 3.960 0.011 0.000 0.253 462 G C 0.055 174.942 174.900 -0.023 0.000 0.979 462 G CA -0.036 45.044 45.100 -0.032 0.000 0.641 462 G HN 0.359 nan 8.290 nan 0.000 0.530 463 R N 0.674 121.150 120.500 -0.040 0.000 2.491 463 R HA 0.527 4.874 4.340 0.011 0.000 0.283 463 R C -0.051 176.311 176.300 0.104 0.000 1.072 463 R CA 0.380 56.493 56.100 0.022 0.000 1.048 463 R CB 0.238 30.526 30.300 -0.020 0.000 0.983 463 R HN 0.481 nan 8.270 nan 0.000 0.450 464 Q N 2.230 122.095 119.800 0.108 0.000 2.462 464 Q HA 0.381 4.727 4.340 0.011 0.000 0.285 464 Q C -1.640 174.202 176.000 -0.265 0.000 1.035 464 Q CA -0.946 54.837 55.803 -0.034 0.000 0.799 464 Q CB 2.975 31.682 28.738 -0.053 0.000 1.452 464 Q HN 0.520 nan 8.270 nan 0.000 0.404 465 K N 0.774 120.808 120.400 -0.611 0.000 2.569 465 K HA 0.560 4.886 4.320 0.011 0.000 0.259 465 K C -2.110 174.239 176.600 -0.417 0.000 0.932 465 K CA -0.429 55.527 56.287 -0.551 0.000 0.833 465 K CB 1.968 34.034 32.500 -0.723 0.000 1.340 465 K HN 0.391 nan 8.250 nan 0.000 0.429 466 V N 3.459 123.244 119.914 -0.215 0.000 2.623 466 V HA 0.477 4.604 4.120 0.011 0.000 0.304 466 V C -0.984 175.062 176.094 -0.080 0.000 1.054 466 V CA -0.852 61.372 62.300 -0.127 0.000 0.882 466 V CB 1.927 33.700 31.823 -0.083 0.000 1.002 466 V HN 0.541 nan 8.190 nan 0.000 0.424 467 V N 6.650 126.535 119.914 -0.048 0.000 2.540 467 V HA 0.545 4.671 4.120 0.011 0.000 0.302 467 V C -2.304 173.788 176.094 -0.003 0.000 1.035 467 V CA -1.795 60.493 62.300 -0.020 0.000 0.873 467 V CB 2.605 34.427 31.823 -0.002 0.000 0.992 467 V HN 0.742 nan 8.190 nan 0.000 0.428 468 P HA 0.490 nan 4.420 nan 0.000 0.284 468 P C -1.292 176.016 177.300 0.013 0.000 1.253 468 P CA -0.260 62.842 63.100 0.005 0.000 0.800 468 P CB 1.597 33.297 31.700 0.002 0.000 0.961 469 L N 1.868 123.100 121.223 0.016 0.000 2.350 469 L HA 0.645 4.992 4.340 0.011 0.000 0.260 469 L C 0.586 177.466 176.870 0.016 0.000 1.015 469 L CA -0.581 54.271 54.840 0.021 0.000 0.821 469 L CB 2.460 44.536 42.059 0.028 0.000 1.370 469 L HN 0.409 nan 8.230 nan 0.000 0.416 470 T N -2.223 112.340 114.554 0.016 0.000 2.907 470 T HA 0.417 4.774 4.350 0.011 0.000 0.292 470 T C -0.060 174.648 174.700 0.012 0.000 1.043 470 T CA -0.734 61.374 62.100 0.012 0.000 1.003 470 T CB 1.540 70.414 68.868 0.011 0.000 1.084 470 T HN 0.626 nan 8.240 nan 0.000 0.483 471 N N 0.098 118.804 118.700 0.009 0.000 2.696 471 N HA -0.177 4.570 4.740 0.011 0.000 0.256 471 N C -0.465 175.051 175.510 0.009 0.000 1.031 471 N CA 1.416 54.471 53.050 0.008 0.000 0.730 471 N CB -1.064 37.427 38.487 0.007 0.000 0.894 471 N HN 1.038 nan 8.380 nan 0.000 0.544 472 T N -1.210 113.349 114.554 0.009 0.000 2.742 472 T HA 0.830 5.186 4.350 0.011 0.000 0.282 472 T C -0.350 174.352 174.700 0.004 0.000 1.025 472 T CA 0.277 62.383 62.100 0.010 0.000 1.020 472 T CB 1.308 70.187 68.868 0.019 0.000 1.317 472 T HN 0.467 nan 8.240 nan 0.000 0.538 473 T N -0.431 114.123 114.554 0.000 0.000 2.865 473 T HA 0.457 4.813 4.350 0.011 0.000 0.294 473 T C 0.754 175.447 174.700 -0.011 0.000 1.119 473 T CA -0.833 61.258 62.100 -0.014 0.000 1.007 473 T CB 1.238 70.084 68.868 -0.037 0.000 1.225 473 T HN 0.439 nan 8.240 nan 0.000 0.515 474 N N 0.335 119.023 118.700 -0.020 0.000 2.104 474 N HA -0.118 4.629 4.740 0.011 0.000 0.190 474 N C 1.830 177.332 175.510 -0.013 0.000 1.024 474 N CA 1.481 54.527 53.050 -0.007 0.000 0.853 474 N CB -0.323 38.160 38.487 -0.007 0.000 1.008 474 N HN 0.648 nan 8.380 nan 0.000 0.424 475 Q N 0.618 120.364 119.800 -0.090 0.000 2.119 475 Q HA -0.029 4.317 4.340 0.011 0.000 0.201 475 Q C 1.838 177.860 176.000 0.036 0.000 0.972 475 Q CA 1.068 56.777 55.803 -0.156 0.000 0.847 475 Q CB 0.049 28.419 28.738 -0.614 0.000 0.903 475 Q HN 0.370 nan 8.270 nan 0.000 0.433 476 K N -0.107 120.306 120.400 0.022 0.000 2.057 476 K HA -0.105 4.222 4.320 0.011 0.000 0.206 476 K C 2.332 178.980 176.600 0.081 0.000 1.050 476 K CA 1.707 58.036 56.287 0.071 0.000 0.935 476 K CB -0.192 32.331 32.500 0.040 0.000 0.715 476 K HN 0.323 nan 8.250 nan 0.000 0.439 477 T N -0.774 113.817 114.554 0.062 0.000 2.867 477 T HA -0.120 4.237 4.350 0.011 0.000 0.268 477 T C 1.672 176.425 174.700 0.090 0.000 1.057 477 T CA 1.121 63.263 62.100 0.069 0.000 1.136 477 T CB -0.142 68.756 68.868 0.050 0.000 0.874 477 T HN 0.236 nan 8.240 nan 0.000 0.466 478 E N 0.870 121.133 120.200 0.105 0.000 2.106 478 E HA 0.074 4.430 4.350 0.011 0.000 0.192 478 E C 2.139 178.818 176.600 0.131 0.000 0.984 478 E CA 0.876 57.351 56.400 0.125 0.000 0.806 478 E CB -0.248 29.548 29.700 0.161 0.000 0.750 478 E HN 0.477 nan 8.360 nan 0.000 0.458 479 L N 0.437 121.747 121.223 0.146 0.000 2.179 479 L HA -0.138 4.208 4.340 0.011 0.000 0.208 479 L C 2.549 179.489 176.870 0.117 0.000 1.096 479 L CA 0.620 55.526 54.840 0.111 0.000 0.779 479 L CB -0.068 42.055 42.059 0.107 0.000 0.922 479 L HN 0.109 nan 8.230 nan 0.000 0.443 480 Q N 0.490 120.366 119.800 0.126 0.000 2.119 480 Q HA -0.140 4.207 4.340 0.011 0.000 0.201 480 Q C 2.183 178.291 176.000 0.180 0.000 0.972 480 Q CA 1.903 57.804 55.803 0.163 0.000 0.847 480 Q CB -0.151 28.663 28.738 0.127 0.000 0.903 480 Q HN 0.418 nan 8.270 nan 0.000 0.433 481 A N 0.067 122.973 122.820 0.143 0.000 1.930 481 A HA -0.117 4.209 4.320 0.011 0.000 0.217 481 A C 2.107 179.786 177.584 0.157 0.000 1.175 481 A CA 1.374 53.504 52.037 0.155 0.000 0.627 481 A CB -0.656 18.426 19.000 0.136 0.000 0.815 481 A HN 0.470 nan 8.150 nan 0.000 0.443 482 I N -1.963 118.678 120.570 0.119 0.000 2.252 482 I HA -0.238 3.939 4.170 0.011 0.000 0.245 482 I C 2.467 178.629 176.117 0.076 0.000 1.102 482 I CA 1.549 62.888 61.300 0.065 0.000 1.385 482 I CB -0.365 37.655 38.000 0.034 0.000 1.064 482 I HN 0.526 nan 8.210 nan 0.000 0.414 483 Y N 1.718 122.008 120.300 -0.016 0.000 2.181 483 Y HA -0.210 4.361 4.550 0.036 0.000 0.288 483 Y C 2.248 178.142 175.900 -0.010 0.000 1.146 483 Y CA 1.443 59.526 58.100 -0.029 0.000 1.164 483 Y CB -0.433 38.021 38.460 -0.009 0.000 0.982 483 Y HN 0.027 nan 8.280 nan 0.000 0.515 484 L N -0.450 120.768 121.223 -0.008 0.000 2.046 484 L HA -0.240 4.106 4.340 0.011 0.000 0.208 484 L C 2.754 179.608 176.870 -0.027 0.000 1.077 484 L CA 1.287 56.116 54.840 -0.019 0.000 0.747 484 L CB -1.012 41.165 42.059 0.196 0.000 0.896 484 L HN 0.318 nan 8.230 nan 0.000 0.432 485 A N -0.044 122.728 122.820 -0.079 0.000 1.930 485 A HA -0.141 4.185 4.320 0.011 0.000 0.217 485 A C 2.242 179.403 177.584 -0.705 0.000 1.175 485 A CA 1.281 52.997 52.037 -0.535 0.000 0.627 485 A CB -0.585 18.157 19.000 -0.430 0.000 0.815 485 A HN 0.353 nan 8.150 nan 0.000 0.443 486 L N -0.820 120.158 121.223 -0.408 0.000 2.056 486 L HA -0.237 4.109 4.340 0.011 0.000 0.207 486 L C 2.875 179.557 176.870 -0.315 0.000 1.078 486 L CA 1.483 56.119 54.840 -0.339 0.000 0.749 486 L CB -0.545 41.409 42.059 -0.175 0.000 0.901 486 L HN 0.480 nan 8.230 nan 0.000 0.433 487 Q N -0.348 119.247 119.800 -0.342 0.000 2.119 487 Q HA -0.174 4.173 4.340 0.011 0.000 0.201 487 Q C 0.897 176.787 176.000 -0.183 0.000 0.972 487 Q CA 1.213 56.846 55.803 -0.284 0.000 0.847 487 Q CB -0.006 28.503 28.738 -0.382 0.000 0.903 487 Q HN 0.477 nan 8.270 nan 0.000 0.433 488 D N 0.111 120.399 120.400 -0.186 0.000 2.340 488 D HA 0.031 4.678 4.640 0.011 0.000 0.217 488 D C 0.264 176.529 176.300 -0.058 0.000 1.081 488 D CA 0.193 54.160 54.000 -0.054 0.000 0.842 488 D CB 0.338 41.219 40.800 0.135 0.000 0.934 488 D HN 0.118 nan 8.370 nan 0.000 0.511 489 S N -1.144 114.401 115.700 -0.259 0.000 2.747 489 S HA 0.733 5.210 4.470 0.011 0.000 0.300 489 S C 0.825 175.371 174.600 -0.091 0.000 1.121 489 S CA -0.754 57.330 58.200 -0.193 0.000 0.995 489 S CB 1.932 64.754 63.200 -0.631 0.000 1.113 489 S HN 0.028 nan 8.310 nan 0.000 0.547 490 G N -0.406 108.380 108.800 -0.023 0.000 2.489 490 G HA2 0.377 4.344 3.960 0.011 0.000 0.271 490 G HA3 0.377 4.344 3.960 0.011 0.000 0.271 490 G C 0.621 175.500 174.900 -0.036 0.000 1.427 490 G CA -0.811 44.281 45.100 -0.013 0.000 1.057 490 G HN 0.695 nan 8.290 nan 0.000 0.532 491 L N -0.711 120.503 121.223 -0.015 0.000 2.291 491 L HA 0.118 4.465 4.340 0.011 0.000 0.214 491 L C 0.943 177.806 176.870 -0.011 0.000 1.120 491 L CA 0.984 55.817 54.840 -0.012 0.000 0.799 491 L CB -0.203 41.857 42.059 0.002 0.000 0.925 491 L HN 0.417 nan 8.230 nan 0.000 0.446 492 E N -0.489 119.707 120.200 -0.006 0.000 2.210 492 E HA 0.542 4.899 4.350 0.011 0.000 0.266 492 E C -1.291 175.309 176.600 0.000 0.000 0.883 492 E CA -0.290 56.112 56.400 0.002 0.000 0.761 492 E CB 3.266 32.974 29.700 0.013 0.000 1.156 492 E HN -0.196 nan 8.360 nan 0.000 0.412 493 V N 3.173 123.084 119.914 -0.005 0.000 2.969 493 V HA 0.353 4.480 4.120 0.011 0.000 0.304 493 V C -1.822 174.288 176.094 0.028 0.000 1.192 493 V CA -0.754 61.540 62.300 -0.009 0.000 0.962 493 V CB 2.354 34.082 31.823 -0.157 0.000 1.045 493 V HN 0.648 nan 8.190 nan 0.000 0.428 494 N N 5.669 124.413 118.700 0.073 0.000 2.408 494 N HA 0.628 5.374 4.740 0.011 0.000 0.280 494 N C -1.075 174.443 175.510 0.014 0.000 1.002 494 N CA -0.131 52.978 53.050 0.098 0.000 0.907 494 N CB 2.067 40.628 38.487 0.123 0.000 1.161 494 N HN 0.613 nan 8.380 nan 0.000 0.488 495 I N 1.699 122.229 120.570 -0.067 0.000 2.436 495 I HA 0.308 4.485 4.170 0.011 0.000 0.289 495 I C -0.438 175.577 176.117 -0.170 0.000 1.010 495 I CA -0.973 60.262 61.300 -0.108 0.000 1.098 495 I CB 2.105 40.032 38.000 -0.121 0.000 1.266 495 I HN -0.021 nan 8.210 nan 0.000 0.434 496 V N 4.755 124.541 119.914 -0.214 0.000 2.370 496 V HA 0.503 4.629 4.120 0.011 0.000 0.283 496 V C 0.061 176.098 176.094 -0.095 0.000 1.023 496 V CA -0.299 61.871 62.300 -0.215 0.000 0.857 496 V CB 1.563 33.143 31.823 -0.405 0.000 0.985 496 V HN 0.807 nan 8.190 nan 0.000 0.443 497 T N 1.668 116.179 114.554 -0.072 0.000 2.906 497 T HA 0.464 4.821 4.350 0.011 0.000 0.295 497 T C -0.002 174.627 174.700 -0.118 0.000 1.075 497 T CA -0.367 61.717 62.100 -0.026 0.000 1.005 497 T CB 1.802 70.695 68.868 0.040 0.000 1.136 497 T HN 0.874 nan 8.240 nan 0.000 0.498 498 D N 0.735 121.068 120.400 -0.112 0.000 2.431 498 D HA 0.207 4.854 4.640 0.011 0.000 0.213 498 D C 0.405 176.799 176.300 0.156 0.000 1.130 498 D CA -0.241 53.602 54.000 -0.262 0.000 0.834 498 D CB 0.259 40.889 40.800 -0.284 0.000 0.985 498 D HN 0.267 nan 8.370 nan 0.000 0.504 499 S N 0.332 116.170 115.700 0.229 0.000 2.422 499 S HA 0.070 4.547 4.470 0.011 0.000 0.283 499 S C 1.034 175.825 174.600 0.317 0.000 1.163 499 S CA -0.382 57.979 58.200 0.268 0.000 1.054 499 S CB 0.806 64.121 63.200 0.191 0.000 0.967 499 S HN 0.194 nan 8.310 nan 0.000 0.499 500 Q N 3.407 123.376 119.800 0.283 0.000 2.123 500 Q HA -0.115 4.232 4.340 0.011 0.000 0.199 500 Q C 1.258 177.281 176.000 0.039 0.000 0.966 500 Q CA 1.379 57.207 55.803 0.042 0.000 0.845 500 Q CB -0.217 28.512 28.738 -0.016 0.000 0.907 500 Q HN 0.989 nan 8.270 nan 0.000 0.439 501 Y N 1.217 121.522 120.300 0.008 0.000 2.097 501 Y HA -0.271 4.285 4.550 0.009 0.000 0.282 501 Y C 2.209 178.106 175.900 -0.006 0.000 1.152 501 Y CA 1.582 59.683 58.100 0.000 0.000 1.136 501 Y CB -0.568 37.906 38.460 0.024 0.000 0.975 501 Y HN 0.057 nan 8.280 nan 0.000 0.498 502 A N 0.081 122.824 122.820 -0.128 0.000 1.902 502 A HA -0.182 4.145 4.320 0.011 0.000 0.217 502 A C 2.216 179.681 177.584 -0.199 0.000 1.181 502 A CA 1.772 53.669 52.037 -0.232 0.000 0.623 502 A CB -1.256 17.727 19.000 -0.028 0.000 0.818 502 A HN 0.545 nan 8.150 nan 0.000 0.443 503 L N -0.004 121.152 121.223 -0.111 0.000 2.083 503 L HA -0.023 4.324 4.340 0.011 0.000 0.209 503 L C 2.430 179.187 176.870 -0.188 0.000 1.083 503 L CA 2.027 56.791 54.840 -0.126 0.000 0.752 503 L CB -0.870 41.115 42.059 -0.124 0.000 0.899 503 L HN 0.329 nan 8.230 nan 0.000 0.433 504 G N -0.466 108.204 108.800 -0.216 0.000 2.408 504 G HA2 -0.184 3.782 3.960 0.011 0.000 0.217 504 G HA3 -0.184 3.782 3.960 0.011 0.000 0.217 504 G C 1.491 176.277 174.900 -0.190 0.000 1.150 504 G CA 0.820 45.786 45.100 -0.223 0.000 0.776 504 G HN 0.314 nan 8.290 nan 0.000 0.542 505 I N 1.138 121.554 120.570 -0.256 0.000 2.163 505 I HA -0.059 4.118 4.170 0.011 0.000 0.240 505 I C 2.825 178.857 176.117 -0.142 0.000 1.081 505 I CA 0.897 62.047 61.300 -0.249 0.000 1.353 505 I CB -1.074 36.653 38.000 -0.454 0.000 1.054 505 I HN 0.163 nan 8.210 nan 0.000 0.407 506 I N 0.449 120.938 120.570 -0.136 0.000 2.286 506 I HA -0.289 3.888 4.170 0.011 0.000 0.248 506 I C 2.394 178.543 176.117 0.053 0.000 1.115 506 I CA 1.142 62.422 61.300 -0.034 0.000 1.392 506 I CB -0.425 37.534 38.000 -0.068 0.000 1.065 506 I HN 0.333 nan 8.210 nan 0.000 0.418 507 Q N 0.529 120.317 119.800 -0.019 0.000 2.436 507 Q HA -0.040 4.307 4.340 0.011 0.000 0.209 507 Q C 2.128 178.196 176.000 0.113 0.000 0.965 507 Q CA 1.015 56.815 55.803 -0.005 0.000 0.910 507 Q CB -0.055 28.584 28.738 -0.165 0.000 0.980 507 Q HN 0.552 nan 8.270 nan 0.000 0.491 508 A N 0.473 123.386 122.820 0.156 0.000 2.208 508 A HA -0.067 4.260 4.320 0.011 0.000 0.209 508 A C 0.352 178.200 177.584 0.440 0.000 1.161 508 A CA 0.026 52.283 52.037 0.366 0.000 0.782 508 A CB 0.091 19.262 19.000 0.286 0.000 0.816 508 A HN 0.385 nan 8.150 nan 0.000 0.477 509 Q N -1.029 118.978 119.800 0.345 0.000 2.452 509 Q HA -0.126 4.221 4.340 0.011 0.000 0.318 509 Q C -2.305 173.874 176.000 0.299 0.000 1.386 509 Q CA 0.475 56.486 55.803 0.347 0.000 0.872 509 Q CB -1.839 27.116 28.738 0.362 0.000 1.151 509 Q HN 0.618 nan 8.270 nan 0.000 0.417 510 P HA 0.023 nan 4.420 nan 0.000 0.275 510 P C -0.073 177.375 177.300 0.247 0.000 1.228 510 P CA 0.286 63.520 63.100 0.225 0.000 0.786 510 P CB 0.847 32.641 31.700 0.157 0.000 0.927 511 D N 0.105 120.601 120.400 0.161 0.000 2.469 511 D HA 0.187 4.834 4.640 0.011 0.000 0.213 511 D C -0.058 176.247 176.300 0.008 0.000 1.135 511 D CA 0.128 54.197 54.000 0.114 0.000 0.834 511 D CB 0.338 41.181 40.800 0.072 0.000 1.009 511 D HN 0.265 nan 8.370 nan 0.000 0.507 512 K N -0.767 119.663 120.400 0.051 0.000 2.562 512 K HA 0.576 4.902 4.320 0.011 0.000 0.267 512 K C -1.723 174.934 176.600 0.095 0.000 0.938 512 K CA -0.661 55.642 56.287 0.027 0.000 0.840 512 K CB 2.556 35.057 32.500 0.001 0.000 1.390 512 K HN -0.040 nan 8.250 nan 0.000 0.428 513 S N 0.395 116.149 115.700 0.090 0.000 2.607 513 S HA 0.275 4.751 4.470 0.011 0.000 0.273 513 S C -0.152 174.507 174.600 0.098 0.000 1.148 513 S CA -0.433 57.876 58.200 0.183 0.000 0.833 513 S CB 1.814 65.176 63.200 0.270 0.000 1.130 513 S HN 0.676 nan 8.310 nan 0.000 0.470 514 E N 1.208 121.458 120.200 0.084 0.000 2.112 514 E HA 0.141 4.497 4.350 0.011 0.000 0.190 514 E C 0.497 177.122 176.600 0.042 0.000 0.979 514 E CA 0.586 57.004 56.400 0.030 0.000 0.814 514 E CB 0.121 29.816 29.700 -0.009 0.000 0.762 514 E HN 0.459 nan 8.360 nan 0.000 0.460 515 S N 0.436 116.190 115.700 0.089 0.000 2.465 515 S HA -0.025 4.452 4.470 0.011 0.000 0.280 515 S C 1.048 175.664 174.600 0.027 0.000 1.232 515 S CA -0.125 58.120 58.200 0.077 0.000 1.066 515 S CB 0.638 63.926 63.200 0.147 0.000 0.929 515 S HN 0.322 nan 8.310 nan 0.000 0.494 516 E N 3.841 124.038 120.200 -0.006 0.000 2.160 516 E HA -0.177 4.180 4.350 0.011 0.000 0.195 516 E C 1.606 178.145 176.600 -0.101 0.000 0.991 516 E CA 1.057 57.429 56.400 -0.046 0.000 0.810 516 E CB -0.092 29.581 29.700 -0.043 0.000 0.742 516 E HN 0.703 nan 8.360 nan 0.000 0.466 517 L N 0.391 121.561 121.223 -0.089 0.000 2.027 517 L HA -0.119 4.228 4.340 0.011 0.000 0.206 517 L C 2.316 179.080 176.870 -0.178 0.000 1.074 517 L CA 1.334 56.079 54.840 -0.158 0.000 0.745 517 L CB -0.723 41.294 42.059 -0.070 0.000 0.898 517 L HN 0.084 nan 8.230 nan 0.000 0.433 518 V N 0.321 120.179 119.914 -0.093 0.000 2.407 518 V HA -0.281 3.846 4.120 0.011 0.000 0.248 518 V C 2.419 178.440 176.094 -0.122 0.000 1.055 518 V CA 1.752 63.982 62.300 -0.117 0.000 1.049 518 V CB -0.860 30.890 31.823 -0.122 0.000 0.662 518 V HN 0.515 nan 8.190 nan 0.000 0.455 519 N N -0.040 118.603 118.700 -0.095 0.000 2.166 519 N HA -0.186 4.561 4.740 0.011 0.000 0.186 519 N C 1.947 177.378 175.510 -0.132 0.000 1.019 519 N CA 1.381 54.377 53.050 -0.091 0.000 0.856 519 N CB -0.181 38.265 38.487 -0.068 0.000 0.993 519 N HN 0.622 nan 8.380 nan 0.000 0.426 520 Q N 0.334 119.998 119.800 -0.227 0.000 2.119 520 Q HA 0.027 4.374 4.340 0.011 0.000 0.201 520 Q C 2.163 178.042 176.000 -0.201 0.000 0.972 520 Q CA 0.727 56.342 55.803 -0.314 0.000 0.847 520 Q CB 0.068 28.338 28.738 -0.779 0.000 0.903 520 Q HN 0.397 nan 8.270 nan 0.000 0.433 521 I N 0.527 120.969 120.570 -0.215 0.000 2.179 521 I HA -0.293 3.884 4.170 0.011 0.000 0.242 521 I C 2.195 178.249 176.117 -0.106 0.000 1.088 521 I CA 1.153 62.412 61.300 -0.069 0.000 1.357 521 I CB -0.247 37.693 38.000 -0.100 0.000 1.051 521 I HN 0.207 nan 8.210 nan 0.000 0.409 522 I N 0.497 120.989 120.570 -0.129 0.000 2.163 522 I HA -0.303 3.874 4.170 0.011 0.000 0.243 522 I C 2.621 178.698 176.117 -0.067 0.000 1.085 522 I CA 1.324 62.550 61.300 -0.123 0.000 1.347 522 I CB -0.356 37.628 38.000 -0.027 0.000 1.044 522 I HN 0.233 nan 8.210 nan 0.000 0.408 523 E N 0.697 120.869 120.200 -0.046 0.000 2.118 523 E HA -0.230 4.127 4.350 0.011 0.000 0.195 523 E C 2.149 178.759 176.600 0.017 0.000 0.992 523 E CA 1.444 57.836 56.400 -0.014 0.000 0.804 523 E CB -0.099 29.593 29.700 -0.014 0.000 0.741 523 E HN 0.367 nan 8.360 nan 0.000 0.458 524 Q N -0.272 119.545 119.800 0.028 0.000 2.083 524 Q HA -0.044 4.302 4.340 0.011 0.000 0.198 524 Q C 2.492 178.473 176.000 -0.031 0.000 0.969 524 Q CA 0.843 56.661 55.803 0.025 0.000 0.838 524 Q CB -0.223 28.559 28.738 0.073 0.000 0.900 524 Q HN 0.376 nan 8.270 nan 0.000 0.436 525 L N 0.265 121.426 121.223 -0.103 0.000 2.083 525 L HA -0.173 4.174 4.340 0.011 0.000 0.209 525 L C 2.332 179.199 176.870 -0.004 0.000 1.083 525 L CA 0.852 55.591 54.840 -0.168 0.000 0.752 525 L CB -0.435 41.295 42.059 -0.548 0.000 0.899 525 L HN 0.180 nan 8.230 nan 0.000 0.433 526 I N -0.335 120.283 120.570 0.079 0.000 2.454 526 I HA -0.271 3.906 4.170 0.011 0.000 0.254 526 I C 2.242 178.447 176.117 0.146 0.000 1.156 526 I CA 1.309 62.735 61.300 0.210 0.000 1.433 526 I CB -0.218 37.928 38.000 0.243 0.000 1.082 526 I HN 0.231 nan 8.210 nan 0.000 0.432 527 K N 0.314 120.762 120.400 0.080 0.000 2.365 527 K HA 0.026 4.353 4.320 0.011 0.000 0.197 527 K C 0.562 177.186 176.600 0.039 0.000 1.042 527 K CA 0.270 56.592 56.287 0.058 0.000 0.987 527 K CB 0.249 32.769 32.500 0.034 0.000 0.779 527 K HN 0.077 nan 8.250 nan 0.000 0.484 528 K N 1.100 121.517 120.400 0.028 0.000 2.138 528 K HA 0.056 4.382 4.320 0.011 0.000 0.251 528 K C 0.960 177.582 176.600 0.036 0.000 1.015 528 K CA 0.214 56.508 56.287 0.013 0.000 0.917 528 K CB 0.806 33.298 32.500 -0.013 0.000 1.021 528 K HN -0.062 nan 8.250 nan 0.000 0.485 529 E N 1.223 121.438 120.200 0.025 0.000 2.162 529 E HA 0.056 4.413 4.350 0.011 0.000 0.193 529 E C -0.279 176.344 176.600 0.037 0.000 0.953 529 E CA 0.953 57.373 56.400 0.032 0.000 0.849 529 E CB 0.464 30.177 29.700 0.021 0.000 0.810 529 E HN 0.381 nan 8.360 nan 0.000 0.470 530 K N 0.415 120.833 120.400 0.030 0.000 2.535 530 K HA 0.508 4.835 4.320 0.011 0.000 0.251 530 K C -1.341 175.281 176.600 0.037 0.000 0.942 530 K CA -0.403 55.909 56.287 0.040 0.000 0.798 530 K CB 3.193 35.712 32.500 0.033 0.000 1.267 530 K HN -0.232 nan 8.250 nan 0.000 0.434 531 V N 3.043 122.992 119.914 0.058 0.000 2.577 531 V HA 0.308 4.435 4.120 0.011 0.000 0.303 531 V C -1.572 174.595 176.094 0.122 0.000 1.042 531 V CA -0.900 61.429 62.300 0.047 0.000 0.872 531 V CB 1.481 33.299 31.823 -0.008 0.000 0.998 531 V HN 0.707 nan 8.190 nan 0.000 0.423 532 Y N 5.940 126.225 120.300 -0.024 0.000 2.328 532 Y HA 0.761 5.317 4.550 0.010 0.000 0.336 532 Y C -1.015 174.870 175.900 -0.025 0.000 0.960 532 Y CA -1.294 56.797 58.100 -0.015 0.000 1.134 532 Y CB 1.740 40.191 38.460 -0.014 0.000 1.166 532 Y HN 0.596 nan 8.280 nan 0.000 0.464 533 L N 6.549 127.452 121.223 -0.533 0.000 2.287 533 L HA 0.880 5.227 4.340 0.011 0.000 0.287 533 L C -0.988 175.473 176.870 -0.681 0.000 1.022 533 L CA -0.429 54.139 54.840 -0.453 0.000 0.814 533 L CB 0.774 42.699 42.059 -0.223 0.000 1.217 533 L HN 0.747 nan 8.230 nan 0.000 0.420 534 A N 4.574 127.090 122.820 -0.507 0.000 2.350 534 A HA 0.651 4.978 4.320 0.011 0.000 0.324 534 A C -1.776 175.773 177.584 -0.058 0.000 1.118 534 A CA -0.550 51.294 52.037 -0.321 0.000 0.783 534 A CB 0.683 19.552 19.000 -0.218 0.000 1.236 534 A HN 0.821 nan 8.150 nan 0.000 0.457 535 W N 2.633 123.850 121.300 -0.137 0.000 2.570 535 W HA 0.603 5.269 4.660 0.010 0.000 0.337 535 W C -0.765 175.732 176.519 -0.037 0.000 1.067 535 W CA -0.326 56.971 57.345 -0.081 0.000 1.229 535 W CB 1.787 31.200 29.460 -0.077 0.000 1.355 535 W HN 0.882 nan 8.180 nan 0.000 0.555 536 V N 2.788 122.005 119.914 -1.163 0.000 3.049 536 V HA 0.701 4.828 4.120 0.011 0.000 0.309 536 V C -2.853 172.205 176.094 -1.727 0.000 1.148 536 V CA -3.086 58.555 62.300 -1.098 0.000 0.990 536 V CB 1.550 33.101 31.823 -0.454 0.000 1.039 536 V HN 0.494 nan 8.190 nan 0.000 0.430 537 P HA 0.466 nan 4.420 nan 0.000 0.275 537 P C -0.287 176.778 177.300 -0.392 0.000 1.227 537 P CA 0.281 62.989 63.100 -0.653 0.000 0.781 537 P CB 0.821 32.391 31.700 -0.216 0.000 0.906 538 A N 2.671 125.340 122.820 -0.252 0.000 2.304 538 A HA 0.289 4.615 4.320 0.011 0.000 0.271 538 A C 0.205 177.676 177.584 -0.189 0.000 1.091 538 A CA -0.204 51.653 52.037 -0.300 0.000 0.812 538 A CB -0.593 18.193 19.000 -0.356 0.000 1.056 538 A HN 0.778 nan 8.150 nan 0.000 0.489 539 H N -0.169 118.877 119.070 -0.040 0.000 2.655 539 H HA -0.097 4.466 4.556 0.011 0.000 0.313 539 H C -0.110 175.200 175.328 -0.030 0.000 1.141 539 H CA 1.245 57.277 56.048 -0.027 0.000 1.138 539 H CB -0.945 28.811 29.762 -0.010 0.000 1.446 539 H HN 0.612 nan 8.280 nan 0.000 0.415 540 K N -0.167 120.246 120.400 0.022 0.000 2.478 540 K HA 0.244 4.571 4.320 0.011 0.000 0.205 540 K C 1.406 178.000 176.600 -0.009 0.000 1.033 540 K CA 0.398 56.687 56.287 0.004 0.000 1.091 540 K CB 0.663 33.146 32.500 -0.029 0.000 0.844 540 K HN 0.550 nan 8.250 nan 0.000 0.507 541 G N 2.224 111.021 108.800 -0.005 0.000 2.225 541 G HA2 -0.252 3.714 3.960 0.011 0.000 0.267 541 G HA3 -0.252 3.714 3.960 0.011 0.000 0.267 541 G C 0.923 175.801 174.900 -0.037 0.000 1.024 541 G CA 0.207 45.296 45.100 -0.017 0.000 0.784 541 G HN 0.283 nan 8.290 nan 0.000 0.507 542 I N 0.617 121.156 120.570 -0.052 0.000 2.286 542 I HA 0.118 4.294 4.170 0.011 0.000 0.248 542 I C 1.941 178.007 176.117 -0.084 0.000 1.115 542 I CA 2.367 63.633 61.300 -0.056 0.000 1.392 542 I CB -1.752 36.212 38.000 -0.059 0.000 1.065 542 I HN 1.464 nan 8.210 nan 0.000 0.418 543 G N -0.859 107.873 108.800 -0.112 0.000 2.690 543 G HA2 0.151 4.118 3.960 0.011 0.000 0.686 543 G HA3 0.151 4.118 3.960 0.011 0.000 0.686 543 G C 0.718 175.405 174.900 -0.354 0.000 1.277 543 G CA -0.328 44.661 45.100 -0.184 0.000 0.799 543 G HN 0.859 nan 8.290 nan 0.000 0.613 544 G N 0.592 109.107 108.800 -0.475 0.000 3.163 544 G HA2 -0.434 3.533 3.960 0.011 0.000 0.227 544 G HA3 -0.434 3.533 3.960 0.011 0.000 0.227 544 G C 1.600 176.340 174.900 -0.267 0.000 1.300 544 G CA 1.559 46.143 45.100 -0.860 0.000 0.867 544 G HN 1.944 nan 8.290 nan 0.000 0.533 545 N N 0.903 119.537 118.700 -0.110 0.000 2.251 545 N HA -0.052 4.695 4.740 0.011 0.000 0.181 545 N C 1.872 177.355 175.510 -0.045 0.000 1.019 545 N CA 1.558 54.618 53.050 0.017 0.000 0.862 545 N CB -0.129 38.361 38.487 0.005 0.000 0.992 545 N HN 0.508 nan 8.380 nan 0.000 0.429 546 E N 1.027 121.182 120.200 -0.075 0.000 2.107 546 E HA -0.167 4.190 4.350 0.011 0.000 0.191 546 E C 1.824 178.399 176.600 -0.041 0.000 0.982 546 E CA 0.612 56.983 56.400 -0.048 0.000 0.809 546 E CB -0.261 29.411 29.700 -0.047 0.000 0.756 546 E HN 0.575 nan 8.360 nan 0.000 0.459 547 Q N 0.717 120.474 119.800 -0.072 0.000 2.046 547 Q HA -0.092 4.254 4.340 0.011 0.000 0.200 547 Q C 2.261 178.243 176.000 -0.031 0.000 0.975 547 Q CA 1.274 57.042 55.803 -0.058 0.000 0.836 547 Q CB 0.024 28.709 28.738 -0.089 0.000 0.896 547 Q HN 0.129 nan 8.270 nan 0.000 0.428 548 V N 1.210 121.114 119.914 -0.017 0.000 2.515 548 V HA -0.226 3.901 4.120 0.011 0.000 0.250 548 V C 1.736 177.838 176.094 0.013 0.000 1.058 548 V CA 2.562 64.870 62.300 0.014 0.000 1.064 548 V CB -0.437 31.427 31.823 0.068 0.000 0.675 548 V HN 0.564 nan 8.190 nan 0.000 0.461 549 D N -0.164 120.240 120.400 0.007 0.000 2.144 549 D HA -0.247 4.400 4.640 0.011 0.000 0.199 549 D C 2.097 178.414 176.300 0.028 0.000 0.984 549 D CA 1.696 55.704 54.000 0.013 0.000 0.834 549 D CB -0.175 40.623 40.800 -0.003 0.000 0.955 549 D HN 0.403 nan 8.370 nan 0.000 0.465 550 K N -0.007 120.404 120.400 0.018 0.000 2.025 550 K HA 0.024 4.351 4.320 0.011 0.000 0.207 550 K C 2.164 178.768 176.600 0.007 0.000 1.049 550 K CA 0.992 57.288 56.287 0.015 0.000 0.933 550 K CB -0.491 32.010 32.500 0.003 0.000 0.714 550 K HN 0.223 nan 8.250 nan 0.000 0.438 551 L N 0.049 121.270 121.223 -0.002 0.000 2.127 551 L HA -0.142 4.205 4.340 0.011 0.000 0.211 551 L C 1.887 178.754 176.870 -0.005 0.000 1.089 551 L CA 0.776 55.610 54.840 -0.010 0.000 0.757 551 L CB -0.260 41.786 42.059 -0.022 0.000 0.899 551 L HN -0.008 nan 8.230 nan 0.000 0.434 552 V N -1.179 118.739 119.914 0.005 0.000 3.541 552 V HA -0.031 4.096 4.120 0.011 0.000 0.267 552 V C 1.568 177.673 176.094 0.018 0.000 1.213 552 V CA 0.763 63.070 62.300 0.011 0.000 1.149 552 V CB -0.304 31.531 31.823 0.020 0.000 0.822 552 V HN 0.516 nan 8.190 nan 0.000 0.462 553 S N 0.311 116.023 115.700 0.021 0.000 2.495 553 S HA 0.724 5.200 4.470 0.011 0.000 0.273 553 S C 0.858 175.466 174.600 0.014 0.000 1.156 553 S CA 0.080 58.294 58.200 0.025 0.000 1.032 553 S CB 1.079 64.300 63.200 0.034 0.000 1.160 553 S HN 1.259 nan 8.310 nan 0.000 0.489 554 A N 0.000 122.827 122.820 0.012 0.000 2.254 554 A HA 0.000 4.327 4.320 0.011 0.000 0.244 554 A CA 0.000 52.040 52.037 0.006 0.000 0.836 554 A CB 0.000 19.001 19.000 0.002 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486