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 1rtd_1_B 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 WKGSPAIFQS SMTKILEPFR KQNPDIVIYQ YMDDLYVGSD LEIGQHRTKI DATA SEQUENCE EELRQHLLRW GLTTPXXXXX XXXXXXXXGY ELHPDKWTVQ PIVLPEKDSW DATA SEQUENCE TVNDIQKLVG KLNWASQIYP GIKVRQLCKL LRGTKALTEV IPLTEEAELE DATA SEQUENCE LAENREILKE PVHGVYYDPS KDLIAEIQKQ GQGQWTYQIY QEPFKNLKTG DATA SEQUENCE KYARMRGAHT NDVKQLTEAV QKITTESIVI WGKTPKFKLP IQKETWETWW DATA SEQUENCE TEYWQATWIP EWEFVNTPPL VKLWYQL 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 0.000 174.656 174.600 0.094 0.000 1.055 3 S CA 0.000 58.257 58.200 0.095 0.000 1.107 3 S CB 0.000 63.255 63.200 0.091 0.000 0.593 4 P HA 0.247 nan 4.420 nan 0.000 0.260 4 P C -0.126 177.217 177.300 0.072 0.000 1.172 4 P CA 0.112 63.256 63.100 0.073 0.000 0.760 4 P CB 0.593 32.329 31.700 0.059 0.000 0.773 5 I N 1.140 121.755 120.570 0.075 0.000 1.715 5 I HA 0.244 4.417 4.170 0.004 0.000 0.286 5 I C -1.129 175.028 176.117 0.066 0.000 0.367 5 I CA -0.464 60.878 61.300 0.071 0.000 3.325 5 I CB 1.441 39.490 38.000 0.081 0.000 1.547 5 I HN 0.062 nan 8.210 nan 0.000 0.547 6 E N 2.560 122.803 120.200 0.070 0.000 2.244 6 E HA 0.304 4.656 4.350 0.004 0.000 0.260 6 E C -1.053 175.592 176.600 0.075 0.000 0.884 6 E CA -0.375 56.063 56.400 0.065 0.000 0.777 6 E CB 1.871 31.604 29.700 0.056 0.000 1.197 6 E HN 0.573 nan 8.360 nan 0.000 0.416 7 T N -1.441 113.158 114.554 0.074 0.000 2.899 7 T HA 0.463 4.816 4.350 0.004 0.000 0.284 7 T C 0.607 175.348 174.700 0.068 0.000 1.004 7 T CA -0.787 61.361 62.100 0.080 0.000 1.043 7 T CB 1.151 70.066 68.868 0.079 0.000 1.013 7 T HN 0.188 nan 8.240 nan 0.000 0.518 8 V N 0.020 119.977 119.914 0.070 0.000 2.465 8 V HA 0.592 4.714 4.120 0.004 0.000 0.279 8 V C -2.493 173.604 176.094 0.005 0.000 1.045 8 V CA -2.512 59.828 62.300 0.066 0.000 0.938 8 V CB 0.529 32.430 31.823 0.130 0.000 0.986 8 V HN 0.855 nan 8.190 nan 0.000 0.467 9 P HA 0.215 nan 4.420 nan 0.000 0.270 9 P C -0.356 176.868 177.300 -0.128 0.000 1.242 9 P CA 0.124 63.207 63.100 -0.027 0.000 0.768 9 P CB 1.034 32.744 31.700 0.018 0.000 0.820 10 V N 1.951 121.686 119.914 -0.298 0.000 2.370 10 V HA 0.472 4.595 4.120 0.004 0.000 0.283 10 V C 0.314 176.232 176.094 -0.294 0.000 1.023 10 V CA -0.823 61.074 62.300 -0.671 0.000 0.857 10 V CB 1.404 32.478 31.823 -1.250 0.000 0.985 10 V HN 0.290 nan 8.190 nan 0.000 0.443 11 K N 3.333 123.622 120.400 -0.186 0.000 2.132 11 K HA 0.795 5.117 4.320 0.004 0.000 0.241 11 K C -1.191 175.415 176.600 0.009 0.000 1.000 11 K CA -0.887 55.389 56.287 -0.018 0.000 0.911 11 K CB 1.954 34.468 32.500 0.023 0.000 1.093 11 K HN 0.585 nan 8.250 nan 0.000 0.460 12 L N 1.050 122.268 121.223 -0.008 0.000 2.362 12 L HA 0.309 4.652 4.340 0.004 0.000 0.271 12 L C -1.095 175.757 176.870 -0.030 0.000 1.002 12 L CA -0.428 54.374 54.840 -0.063 0.000 0.818 12 L CB 1.692 43.618 42.059 -0.223 0.000 1.298 12 L HN 0.383 nan 8.230 nan 0.000 0.420 13 K N 4.867 125.249 120.400 -0.031 0.000 2.402 13 K HA 0.179 4.502 4.320 0.004 0.000 0.285 13 K C -2.232 174.361 176.600 -0.012 0.000 1.054 13 K CA -1.284 54.991 56.287 -0.021 0.000 1.001 13 K CB -0.051 32.429 32.500 -0.033 0.000 0.946 13 K HN 0.349 nan 8.250 nan 0.000 0.473 14 P HA -0.038 nan 4.420 nan 0.000 0.257 14 P C 0.430 177.734 177.300 0.007 0.000 1.227 14 P CA 0.560 63.665 63.100 0.009 0.000 0.981 14 P CB 0.402 32.109 31.700 0.013 0.000 1.044 15 G N 2.043 110.849 108.800 0.011 0.000 3.578 15 G HA2 -0.080 3.883 3.960 0.004 0.000 0.220 15 G HA3 -0.080 3.883 3.960 0.004 0.000 0.220 15 G C -0.144 174.766 174.900 0.016 0.000 0.933 15 G CA -0.406 44.701 45.100 0.013 0.000 0.847 15 G HN 0.330 nan 8.290 nan 0.000 0.612 16 M N 1.489 121.096 119.600 0.012 0.000 2.383 16 M HA 0.518 5.001 4.480 0.004 0.000 0.325 16 M C -1.404 174.911 176.300 0.026 0.000 1.092 16 M CA -0.514 54.795 55.300 0.015 0.000 0.961 16 M CB 1.762 34.359 32.600 -0.006 0.000 1.672 16 M HN 0.159 nan 8.290 nan 0.000 0.438 17 D N 0.949 121.385 120.400 0.061 0.000 2.272 17 D HA 0.603 5.246 4.640 0.004 0.000 0.247 17 D C 0.241 176.611 176.300 0.117 0.000 0.990 17 D CA 0.052 54.128 54.000 0.126 0.000 0.931 17 D CB 1.590 42.493 40.800 0.172 0.000 1.195 17 D HN 0.713 nan 8.370 nan 0.000 0.477 18 G N 1.201 110.106 108.800 0.176 0.000 2.699 18 G HA2 0.273 4.235 3.960 0.004 0.000 0.246 18 G HA3 0.273 4.235 3.960 0.004 0.000 0.246 18 G C -2.143 172.897 174.900 0.234 0.000 1.219 18 G CA -0.866 44.245 45.100 0.018 0.000 0.866 18 G HN 0.498 nan 8.290 nan 0.000 0.572 19 P HA 0.186 nan 4.420 nan 0.000 0.268 19 P C -0.860 176.633 177.300 0.322 0.000 1.204 19 P CA 0.156 63.395 63.100 0.232 0.000 0.768 19 P CB 0.881 32.697 31.700 0.192 0.000 0.842 20 K N 2.191 122.724 120.400 0.222 0.000 3.029 20 K HA 0.330 4.653 4.320 0.004 0.000 0.169 20 K C -0.848 175.824 176.600 0.120 0.000 1.090 20 K CA -0.501 55.882 56.287 0.161 0.000 0.883 20 K CB 1.159 33.727 32.500 0.112 0.000 1.080 20 K HN 0.214 nan 8.250 nan 0.000 0.613 21 V N 1.451 121.441 119.914 0.128 0.000 2.472 21 V HA 0.262 4.384 4.120 0.004 0.000 0.290 21 V C 0.283 176.441 176.094 0.106 0.000 1.037 21 V CA -0.907 61.468 62.300 0.125 0.000 0.908 21 V CB 1.588 33.501 31.823 0.150 0.000 0.985 21 V HN 0.371 nan 8.190 nan 0.000 0.454 22 K N 2.420 122.887 120.400 0.112 0.000 2.350 22 K HA 0.214 4.537 4.320 0.004 0.000 0.279 22 K C 0.022 176.683 176.600 0.101 0.000 1.027 22 K CA -0.240 56.102 56.287 0.092 0.000 0.969 22 K CB 0.573 33.128 32.500 0.092 0.000 0.954 22 K HN 0.658 nan 8.250 nan 0.000 0.474 23 Q N 5.051 124.859 119.800 0.014 0.000 2.296 23 Q HA 0.037 4.380 4.340 0.004 0.000 0.263 23 Q C -0.872 175.101 176.000 -0.044 0.000 1.026 23 Q CA -0.357 55.376 55.803 -0.117 0.000 0.912 23 Q CB 0.441 29.097 28.738 -0.137 0.000 1.198 23 Q HN 0.403 nan 8.270 nan 0.000 0.407 24 W N 3.144 124.434 121.300 -0.016 0.000 2.129 24 W HA 0.485 5.148 4.660 0.004 0.000 0.349 24 W C -2.400 174.081 176.519 -0.063 0.000 1.279 24 W CA -2.446 54.872 57.345 -0.045 0.000 1.306 24 W CB -0.902 28.520 29.460 -0.064 0.000 1.140 24 W HN 0.467 nan 8.180 nan 0.000 0.613 25 P HA 0.186 nan 4.420 nan 0.000 0.268 25 P C -0.433 176.931 177.300 0.106 0.000 1.205 25 P CA 0.180 63.334 63.100 0.091 0.000 0.771 25 P CB 0.674 32.411 31.700 0.062 0.000 0.858 26 L N 1.247 122.470 121.223 -0.001 0.000 2.341 26 L HA 0.515 4.857 4.340 0.004 0.000 0.267 26 L C 0.733 177.582 176.870 -0.035 0.000 1.009 26 L CA -0.929 53.897 54.840 -0.024 0.000 0.819 26 L CB 2.068 44.063 42.059 -0.107 0.000 1.323 26 L HN 0.336 nan 8.230 nan 0.000 0.425 27 T N -3.220 111.311 114.554 -0.037 0.000 2.899 27 T HA 0.087 4.439 4.350 0.004 0.000 0.295 27 T C 0.860 175.514 174.700 -0.076 0.000 1.033 27 T CA -0.439 61.639 62.100 -0.037 0.000 1.084 27 T CB 1.590 70.451 68.868 -0.012 0.000 0.979 27 T HN 0.783 nan 8.240 nan 0.000 0.532 28 E N 0.901 121.069 120.200 -0.053 0.000 2.097 28 E HA -0.269 4.084 4.350 0.004 0.000 0.196 28 E C 2.066 178.606 176.600 -0.100 0.000 1.000 28 E CA 1.862 58.225 56.400 -0.062 0.000 0.804 28 E CB -0.120 29.563 29.700 -0.029 0.000 0.740 28 E HN 0.941 nan 8.360 nan 0.000 0.454 29 E N 0.646 120.797 120.200 -0.082 0.000 2.209 29 E HA -0.260 4.092 4.350 0.004 0.000 0.196 29 E C 1.799 178.148 176.600 -0.419 0.000 0.993 29 E CA 1.654 57.993 56.400 -0.102 0.000 0.819 29 E CB -0.271 29.475 29.700 0.075 0.000 0.745 29 E HN 0.292 nan 8.360 nan 0.000 0.477 30 K N 0.343 120.459 120.400 -0.474 0.000 2.353 30 K HA 0.201 4.523 4.320 0.004 0.000 0.195 30 K C 1.804 178.145 176.600 -0.431 0.000 1.031 30 K CA 0.107 55.958 56.287 -0.726 0.000 1.079 30 K CB 0.153 32.223 32.500 -0.717 0.000 0.857 30 K HN 0.125 nan 8.250 nan 0.000 0.535 31 I N 1.445 121.854 120.570 -0.267 0.000 2.333 31 I HA -0.099 4.073 4.170 0.004 0.000 0.246 31 I C 2.143 178.158 176.117 -0.170 0.000 1.106 31 I CA 0.819 62.012 61.300 -0.177 0.000 1.411 31 I CB -0.061 37.870 38.000 -0.115 0.000 1.082 31 I HN 0.149 nan 8.210 nan 0.000 0.420 32 K N 1.098 121.391 120.400 -0.179 0.000 2.063 32 K HA -0.165 4.158 4.320 0.004 0.000 0.208 32 K C 2.259 178.759 176.600 -0.166 0.000 1.048 32 K CA 1.555 57.760 56.287 -0.137 0.000 0.928 32 K CB -0.185 32.253 32.500 -0.103 0.000 0.713 32 K HN 0.300 nan 8.250 nan 0.000 0.442 33 A N 1.295 123.930 122.820 -0.307 0.000 1.877 33 A HA -0.139 4.183 4.320 0.004 0.000 0.216 33 A C 2.074 179.532 177.584 -0.209 0.000 1.186 33 A CA 1.207 53.040 52.037 -0.340 0.000 0.620 33 A CB -0.575 17.921 19.000 -0.840 0.000 0.822 33 A HN 0.171 nan 8.150 nan 0.000 0.443 34 L N -0.365 120.728 121.223 -0.217 0.000 2.093 34 L HA -0.143 4.200 4.340 0.004 0.000 0.208 34 L C 2.530 179.349 176.870 -0.085 0.000 1.085 34 L CA 1.051 55.809 54.840 -0.135 0.000 0.755 34 L CB -0.543 41.447 42.059 -0.115 0.000 0.904 34 L HN 0.267 nan 8.230 nan 0.000 0.435 35 V N -0.210 119.661 119.914 -0.071 0.000 2.343 35 V HA -0.289 3.833 4.120 0.004 0.000 0.247 35 V C 2.425 178.494 176.094 -0.043 0.000 1.051 35 V CA 1.855 64.137 62.300 -0.030 0.000 1.036 35 V CB -0.461 31.348 31.823 -0.024 0.000 0.654 35 V HN 0.485 nan 8.190 nan 0.000 0.451 36 E N 0.081 120.248 120.200 -0.054 0.000 2.028 36 E HA -0.184 4.169 4.350 0.004 0.000 0.191 36 E C 2.250 178.814 176.600 -0.059 0.000 0.988 36 E CA 1.466 57.840 56.400 -0.043 0.000 0.799 36 E CB -0.122 29.561 29.700 -0.028 0.000 0.755 36 E HN 0.580 nan 8.360 nan 0.000 0.447 37 I N 0.540 121.068 120.570 -0.070 0.000 2.286 37 I HA -0.324 3.849 4.170 0.004 0.000 0.248 37 I C 2.467 178.494 176.117 -0.150 0.000 1.115 37 I CA 0.634 61.881 61.300 -0.088 0.000 1.392 37 I CB -0.184 37.773 38.000 -0.073 0.000 1.065 37 I HN 0.338 nan 8.210 nan 0.000 0.418 38 C N 0.407 119.601 119.300 -0.177 0.000 2.475 38 C HA -0.100 4.362 4.460 0.004 0.000 0.279 38 C C 3.076 177.888 174.990 -0.296 0.000 1.322 38 C CA 1.520 60.340 59.018 -0.328 0.000 1.734 38 C CB -1.073 26.418 27.740 -0.416 0.000 2.005 38 C HN 0.595 nan 8.230 nan 0.000 0.495 39 T N -0.791 113.681 114.554 -0.136 0.000 2.867 39 T HA -0.120 4.232 4.350 0.004 0.000 0.268 39 T C 1.540 176.194 174.700 -0.077 0.000 1.057 39 T CA 1.205 63.267 62.100 -0.062 0.000 1.136 39 T CB -0.213 68.645 68.868 -0.017 0.000 0.874 39 T HN 0.435 nan 8.240 nan 0.000 0.466 40 E N 1.438 121.583 120.200 -0.093 0.000 2.028 40 E HA 0.083 4.435 4.350 0.004 0.000 0.190 40 E C 2.211 178.741 176.600 -0.116 0.000 0.984 40 E CA 0.969 57.319 56.400 -0.084 0.000 0.800 40 E CB -0.449 29.207 29.700 -0.073 0.000 0.758 40 E HN 0.536 nan 8.360 nan 0.000 0.448 41 M N 0.529 120.023 119.600 -0.176 0.000 2.346 41 M HA -0.165 4.317 4.480 0.004 0.000 0.263 41 M C 2.131 178.312 176.300 -0.199 0.000 1.064 41 M CA 1.144 56.305 55.300 -0.231 0.000 1.083 41 M CB -0.084 32.322 32.600 -0.325 0.000 1.399 41 M HN 0.092 nan 8.290 nan 0.000 0.435 42 E N 0.477 120.576 120.200 -0.169 0.000 2.086 42 E HA -0.167 4.185 4.350 0.004 0.000 0.190 42 E C 1.934 178.504 176.600 -0.049 0.000 0.975 42 E CA 0.772 57.114 56.400 -0.097 0.000 0.813 42 E CB 0.180 29.860 29.700 -0.034 0.000 0.768 42 E HN 0.366 nan 8.360 nan 0.000 0.457 43 K N 0.658 121.030 120.400 -0.047 0.000 2.147 43 K HA -0.164 4.158 4.320 0.004 0.000 0.205 43 K C 1.760 178.343 176.600 -0.028 0.000 1.049 43 K CA 1.511 57.782 56.287 -0.028 0.000 0.936 43 K CB 0.120 32.604 32.500 -0.026 0.000 0.722 43 K HN 0.098 nan 8.250 nan 0.000 0.446 44 E N -1.322 118.851 120.200 -0.046 0.000 2.285 44 E HA -0.024 4.329 4.350 0.004 0.000 0.194 44 E C 0.834 177.418 176.600 -0.026 0.000 0.997 44 E CA 0.634 57.011 56.400 -0.038 0.000 0.845 44 E CB 0.255 29.919 29.700 -0.061 0.000 0.782 44 E HN 0.569 nan 8.360 nan 0.000 0.491 45 G N 1.034 109.812 108.800 -0.036 0.000 2.141 45 G HA2 -0.241 3.721 3.960 0.004 0.000 0.231 45 G HA3 -0.241 3.721 3.960 0.004 0.000 0.231 45 G C 0.908 175.802 174.900 -0.011 0.000 0.984 45 G CA 0.405 45.497 45.100 -0.014 0.000 0.660 45 G HN 0.045 nan 8.290 nan 0.000 0.525 46 K N -0.098 120.267 120.400 -0.059 0.000 2.116 46 K HA 0.208 4.530 4.320 0.004 0.000 0.203 46 K C 1.608 178.167 176.600 -0.069 0.000 1.052 46 K CA 1.509 57.761 56.287 -0.058 0.000 0.952 46 K CB 0.053 32.426 32.500 -0.212 0.000 0.729 46 K HN 0.884 nan 8.250 nan 0.000 0.446 47 I N -2.542 117.938 120.570 -0.151 0.000 2.892 47 I HA 0.437 4.609 4.170 0.004 0.000 0.306 47 I C -0.720 175.375 176.117 -0.037 0.000 1.078 47 I CA -0.871 60.331 61.300 -0.162 0.000 1.032 47 I CB 2.473 40.264 38.000 -0.348 0.000 1.229 47 I HN -0.307 nan 8.210 nan 0.000 0.435 48 S N 1.889 117.614 115.700 0.041 0.000 2.570 48 S HA 0.462 4.934 4.470 0.004 0.000 0.286 48 S C -0.816 173.852 174.600 0.113 0.000 1.099 48 S CA -0.941 57.308 58.200 0.081 0.000 0.913 48 S CB 1.964 65.183 63.200 0.032 0.000 1.085 48 S HN 0.503 nan 8.310 nan 0.000 0.480 49 K N 1.938 122.353 120.400 0.025 0.000 2.322 49 K HA 0.443 4.765 4.320 0.004 0.000 0.283 49 K C -0.416 176.080 176.600 -0.174 0.000 1.042 49 K CA -0.001 56.158 56.287 -0.212 0.000 0.958 49 K CB 0.229 32.567 32.500 -0.271 0.000 0.984 49 K HN 0.522 nan 8.250 nan 0.000 0.473 50 I N -1.240 119.194 120.570 -0.227 0.000 3.002 50 I HA 0.571 4.744 4.170 0.004 0.000 0.310 50 I C 0.392 176.403 176.117 -0.177 0.000 1.087 50 I CA -1.144 60.059 61.300 -0.161 0.000 1.017 50 I CB 1.849 39.774 38.000 -0.124 0.000 1.226 50 I HN 0.488 nan 8.210 nan 0.000 0.443 51 G N 0.815 109.535 108.800 -0.133 0.000 2.557 51 G HA2 0.558 4.520 3.960 0.004 0.000 0.302 51 G HA3 0.558 4.520 3.960 0.004 0.000 0.302 51 G C -1.933 172.895 174.900 -0.120 0.000 1.311 51 G CA -1.277 43.748 45.100 -0.126 0.000 1.030 51 G HN 0.590 nan 8.290 nan 0.000 0.509 52 P HA -0.001 nan 4.420 nan 0.000 0.245 52 P C 1.031 178.266 177.300 -0.109 0.000 1.212 52 P CA 0.587 63.624 63.100 -0.106 0.000 0.774 52 P CB 0.339 31.983 31.700 -0.094 0.000 0.999 53 E N -0.262 119.877 120.200 -0.102 0.000 2.482 53 E HA -0.081 4.271 4.350 0.004 0.000 0.196 53 E C 0.291 176.814 176.600 -0.127 0.000 1.047 53 E CA 0.209 56.547 56.400 -0.103 0.000 0.869 53 E CB -0.686 28.965 29.700 -0.082 0.000 0.836 53 E HN 0.137 nan 8.360 nan 0.000 0.520 54 N N 2.497 121.118 118.700 -0.132 0.000 2.439 54 N HA 0.082 4.824 4.740 0.004 0.000 0.249 54 N C -1.726 173.643 175.510 -0.235 0.000 1.003 54 N CA -1.802 51.161 53.050 -0.146 0.000 0.942 54 N CB 1.545 39.985 38.487 -0.078 0.000 1.115 54 N HN -0.098 nan 8.380 nan 0.000 0.505 55 P HA 0.007 nan 4.420 nan 0.000 0.241 55 P C -0.509 176.469 177.300 -0.537 0.000 1.191 55 P CA 0.482 63.271 63.100 -0.518 0.000 0.771 55 P CB 0.051 31.384 31.700 -0.611 0.000 0.929 56 Y N 0.581 120.850 120.300 -0.052 0.000 2.354 56 Y HA 0.543 5.096 4.550 0.004 0.000 0.322 56 Y C 0.928 176.831 175.900 0.004 0.000 1.253 56 Y CA -0.626 57.465 58.100 -0.014 0.000 1.272 56 Y CB 0.493 38.939 38.460 -0.024 0.000 1.255 56 Y HN -0.143 nan 8.280 nan 0.000 0.500 57 N N -1.160 117.670 118.700 0.216 0.000 2.710 57 N HA 0.633 5.375 4.740 0.004 0.000 0.257 57 N C -2.012 173.589 175.510 0.151 0.000 1.327 57 N CA -0.596 52.543 53.050 0.149 0.000 0.861 57 N CB 1.996 40.532 38.487 0.081 0.000 1.532 57 N HN 0.588 nan 8.380 nan 0.000 0.499 58 T N 1.840 116.464 114.554 0.116 0.000 3.172 58 T HA 0.438 4.791 4.350 0.004 0.000 0.320 58 T C -2.969 171.728 174.700 -0.005 0.000 1.085 58 T CA -0.713 61.406 62.100 0.032 0.000 1.052 58 T CB 2.123 70.931 68.868 -0.100 0.000 1.107 58 T HN 0.335 nan 8.240 nan 0.000 0.458 59 P HA 0.309 nan 4.420 nan 0.000 0.269 59 P C -0.606 176.616 177.300 -0.131 0.000 1.209 59 P CA -0.299 62.724 63.100 -0.128 0.000 0.776 59 P CB 0.692 32.315 31.700 -0.127 0.000 0.876 60 V N 0.226 120.016 119.914 -0.207 0.000 3.001 60 V HA 0.866 4.988 4.120 0.004 0.000 0.314 60 V C -0.224 175.820 176.094 -0.083 0.000 1.099 60 V CA -0.767 61.459 62.300 -0.123 0.000 0.989 60 V CB 1.508 33.214 31.823 -0.194 0.000 1.040 60 V HN 0.720 nan 8.190 nan 0.000 0.434 61 F N -0.497 119.278 119.950 -0.293 0.000 3.461 61 F HA 1.029 5.559 4.527 0.004 0.000 0.328 61 F C -0.656 175.072 175.800 -0.120 0.000 1.160 61 F CA -1.045 56.803 58.000 -0.253 0.000 0.879 61 F CB 0.780 39.650 39.000 -0.217 0.000 1.559 61 F HN 1.023 nan 8.300 nan 0.000 0.510 62 A N 0.500 123.290 122.820 -0.051 0.000 2.539 62 A HA 0.884 5.207 4.320 0.004 0.000 0.296 62 A C -1.240 176.425 177.584 0.135 0.000 1.073 62 A CA -0.475 51.511 52.037 -0.086 0.000 0.700 62 A CB 1.517 20.448 19.000 -0.114 0.000 1.296 62 A HN 1.300 nan 8.150 nan 0.000 0.405 63 I N -2.041 118.638 120.570 0.182 0.000 3.145 63 I HA 0.741 4.913 4.170 0.004 0.000 0.313 63 I C -0.604 175.651 176.117 0.229 0.000 1.122 63 I CA -1.032 60.414 61.300 0.243 0.000 0.987 63 I CB 2.373 40.446 38.000 0.122 0.000 1.236 63 I HN 0.493 nan 8.210 nan 0.000 0.453 64 K N 2.584 123.006 120.400 0.036 0.000 2.559 64 K HA 0.429 4.751 4.320 0.004 0.000 0.249 64 K C -0.974 175.555 176.600 -0.118 0.000 0.958 64 K CA -0.632 55.544 56.287 -0.185 0.000 0.901 64 K CB 1.523 33.729 32.500 -0.490 0.000 1.124 64 K HN 0.551 nan 8.250 nan 0.000 0.437 65 K N 1.804 122.143 120.400 -0.101 0.000 2.276 65 K HA 0.056 4.379 4.320 0.004 0.000 0.259 65 K C 0.004 176.551 176.600 -0.089 0.000 1.001 65 K CA -0.261 55.974 56.287 -0.088 0.000 0.927 65 K CB 0.471 32.922 32.500 -0.082 0.000 0.969 65 K HN 0.151 nan 8.250 nan 0.000 0.490 66 K N 1.643 122.004 120.400 -0.064 0.000 2.401 66 K HA -0.038 4.284 4.320 0.004 0.000 0.278 66 K C -0.927 175.636 176.600 -0.061 0.000 1.018 66 K CA 0.676 56.936 56.287 -0.046 0.000 0.981 66 K CB 0.176 32.673 32.500 -0.006 0.000 0.933 66 K HN 0.598 nan 8.250 nan 0.000 0.477 67 D N 1.110 121.471 120.400 -0.064 0.000 2.835 67 D HA -0.150 4.492 4.640 0.004 0.000 0.230 67 D C -1.361 174.886 176.300 -0.088 0.000 1.130 67 D CA 1.384 55.339 54.000 -0.076 0.000 0.738 67 D CB -0.975 39.770 40.800 -0.093 0.000 1.090 67 D HN 0.417 nan 8.370 nan 0.000 0.433 68 S N -1.709 113.933 115.700 -0.097 0.000 2.533 68 S HA 0.546 5.018 4.470 0.004 0.000 0.271 68 S C 0.599 175.110 174.600 -0.149 0.000 1.143 68 S CA -0.832 57.303 58.200 -0.109 0.000 0.891 68 S CB 2.117 65.254 63.200 -0.106 0.000 1.105 68 S HN 0.049 nan 8.310 nan 0.000 0.468 69 T N 0.257 114.722 114.554 -0.150 0.000 3.044 69 T HA 0.224 4.576 4.350 0.004 0.000 0.260 69 T C 0.280 174.831 174.700 -0.248 0.000 1.019 69 T CA -0.082 61.897 62.100 -0.203 0.000 0.921 69 T CB 0.145 68.933 68.868 -0.133 0.000 1.053 69 T HN 0.125 nan 8.240 nan 0.000 0.533 70 K N 1.413 121.713 120.400 -0.166 0.000 2.172 70 K HA 0.308 4.630 4.320 0.004 0.000 0.276 70 K C -0.793 175.761 176.600 -0.076 0.000 1.013 70 K CA -0.562 55.672 56.287 -0.088 0.000 0.913 70 K CB 0.908 33.400 32.500 -0.014 0.000 1.055 70 K HN 0.284 nan 8.250 nan 0.000 0.461 71 W N 1.877 123.164 121.300 -0.023 0.000 2.184 71 W HA 0.208 4.871 4.660 0.004 0.000 0.338 71 W C 0.880 177.377 176.519 -0.038 0.000 1.257 71 W CA -0.323 57.004 57.345 -0.031 0.000 1.243 71 W CB 0.464 29.906 29.460 -0.030 0.000 1.122 71 W HN 0.370 nan 8.180 nan 0.000 0.585 72 R N 2.730 123.366 120.500 0.227 0.000 2.480 72 R HA 0.237 4.579 4.340 0.004 0.000 0.306 72 R C -0.751 175.564 176.300 0.026 0.000 0.958 72 R CA -0.803 55.354 56.100 0.094 0.000 0.861 72 R CB 1.043 31.370 30.300 0.044 0.000 1.171 72 R HN 0.375 nan 8.270 nan 0.000 0.445 73 K N 5.378 125.779 120.400 0.002 0.000 2.315 73 K HA 0.145 4.468 4.320 0.004 0.000 0.291 73 K C -1.104 175.425 176.600 -0.118 0.000 1.074 73 K CA -0.381 55.858 56.287 -0.081 0.000 0.936 73 K CB 0.380 32.837 32.500 -0.071 0.000 1.049 73 K HN 0.450 nan 8.250 nan 0.000 0.471 74 L N 5.567 126.606 121.223 -0.307 0.000 2.295 74 L HA 0.337 4.680 4.340 0.004 0.000 0.285 74 L C -1.099 175.589 176.870 -0.304 0.000 1.035 74 L CA -0.539 54.079 54.840 -0.370 0.000 0.806 74 L CB 1.789 43.402 42.059 -0.744 0.000 1.214 74 L HN 0.315 nan 8.230 nan 0.000 0.426 75 V N 3.202 123.061 119.914 -0.091 0.000 2.495 75 V HA 0.298 4.420 4.120 0.004 0.000 0.298 75 V C -0.494 175.596 176.094 -0.007 0.000 1.031 75 V CA -0.798 61.412 62.300 -0.151 0.000 0.871 75 V CB 1.660 33.237 31.823 -0.411 0.000 0.988 75 V HN 0.679 nan 8.190 nan 0.000 0.432 76 D N 2.868 123.320 120.400 0.087 0.000 2.608 76 D HA 0.215 4.857 4.640 0.004 0.000 0.224 76 D C 0.554 176.899 176.300 0.076 0.000 1.123 76 D CA -0.098 54.036 54.000 0.224 0.000 1.030 76 D CB -0.142 40.899 40.800 0.401 0.000 1.093 76 D HN 0.398 nan 8.370 nan 0.000 0.497 77 F N 1.105 121.189 119.950 0.223 0.000 2.771 77 F HA 0.124 4.653 4.527 0.004 0.000 0.299 77 F C 2.138 178.064 175.800 0.210 0.000 1.177 77 F CA 0.133 58.255 58.000 0.204 0.000 1.450 77 F CB -0.125 39.006 39.000 0.218 0.000 1.114 77 F HN 0.254 nan 8.300 nan 0.000 0.587 78 R N 0.051 120.742 120.500 0.319 0.000 2.165 78 R HA -0.281 4.062 4.340 0.004 0.000 0.254 78 R C 2.035 178.474 176.300 0.232 0.000 1.153 78 R CA 1.975 58.207 56.100 0.220 0.000 0.971 78 R CB -0.298 30.047 30.300 0.074 0.000 0.878 78 R HN 0.205 nan 8.270 nan 0.000 0.449 79 E N 0.465 120.803 120.200 0.229 0.000 2.046 79 E HA -0.122 4.230 4.350 0.004 0.000 0.190 79 E C 1.695 178.443 176.600 0.247 0.000 0.982 79 E CA 0.682 57.205 56.400 0.205 0.000 0.800 79 E CB -0.217 29.588 29.700 0.174 0.000 0.756 79 E HN 0.101 nan 8.360 nan 0.000 0.449 80 L N 1.066 122.481 121.223 0.320 0.000 2.191 80 L HA -0.119 4.223 4.340 0.004 0.000 0.212 80 L C 1.399 178.540 176.870 0.451 0.000 1.103 80 L CA 1.590 56.610 54.840 0.300 0.000 0.769 80 L CB -0.656 41.586 42.059 0.305 0.000 0.908 80 L HN 0.106 nan 8.230 nan 0.000 0.438 81 N N -0.040 118.996 118.700 0.561 0.000 2.106 81 N HA -0.172 4.570 4.740 0.004 0.000 0.188 81 N C 1.775 177.704 175.510 0.699 0.000 1.029 81 N CA 1.295 54.824 53.050 0.798 0.000 0.848 81 N CB -0.211 38.604 38.487 0.547 0.000 1.007 81 N HN 0.414 nan 8.380 nan 0.000 0.423 82 K N 0.760 121.406 120.400 0.409 0.000 2.147 82 K HA 0.002 4.324 4.320 0.004 0.000 0.205 82 K C 1.787 178.452 176.600 0.108 0.000 1.049 82 K CA 0.835 57.259 56.287 0.228 0.000 0.936 82 K CB 0.011 32.606 32.500 0.158 0.000 0.722 82 K HN 0.148 nan 8.250 nan 0.000 0.446 83 R N -0.112 120.473 120.500 0.142 0.000 2.299 83 R HA -0.011 4.332 4.340 0.004 0.000 0.197 83 R C 0.998 177.323 176.300 0.042 0.000 0.971 83 R CA 1.156 57.291 56.100 0.057 0.000 1.030 83 R CB 0.367 30.685 30.300 0.029 0.000 0.932 83 R HN 0.174 nan 8.270 nan 0.000 0.477 84 T N -2.741 111.886 114.554 0.122 0.000 3.288 84 T HA 0.017 4.370 4.350 0.004 0.000 0.293 84 T C 1.197 175.669 174.700 -0.379 0.000 1.008 84 T CA -0.556 61.615 62.100 0.118 0.000 0.929 84 T CB 0.480 69.690 68.868 0.570 0.000 1.152 84 T HN 0.214 nan 8.240 nan 0.000 0.517 85 Q N 1.255 120.609 119.800 -0.743 0.000 2.364 85 Q HA -0.157 4.186 4.340 0.004 0.000 0.209 85 Q C 1.484 176.939 176.000 -0.909 0.000 0.977 85 Q CA 1.832 56.696 55.803 -1.565 0.000 0.885 85 Q CB -0.438 27.523 28.738 -1.295 0.000 0.941 85 Q HN 0.494 nan 8.270 nan 0.000 0.464 86 D N -0.230 119.910 120.400 -0.433 0.000 2.149 86 D HA -0.130 4.513 4.640 0.004 0.000 0.201 86 D C 1.339 177.533 176.300 -0.178 0.000 0.972 86 D CA 0.755 54.615 54.000 -0.234 0.000 0.835 86 D CB -0.067 40.668 40.800 -0.109 0.000 0.966 86 D HN 0.326 nan 8.370 nan 0.000 0.476 87 F N 0.810 120.611 119.950 -0.247 0.000 2.084 87 F HA -0.067 4.463 4.527 0.004 0.000 0.296 87 F C 1.777 177.531 175.800 -0.075 0.000 1.111 87 F CA 1.567 59.489 58.000 -0.128 0.000 1.224 87 F CB -0.578 38.393 39.000 -0.048 0.000 0.991 87 F HN 0.240 nan 8.300 nan 0.000 0.471 88 W N -0.134 120.970 121.300 -0.327 0.000 3.003 88 W HA 0.152 4.815 4.660 0.004 0.000 0.257 88 W C 1.538 177.896 176.519 -0.268 0.000 1.308 88 W CA 0.754 57.840 57.345 -0.431 0.000 1.529 88 W CB -0.835 28.402 29.460 -0.372 0.000 1.115 88 W HN 0.259 nan 8.180 nan 0.000 0.659 89 E N 0.950 121.161 120.200 0.019 0.000 2.256 89 E HA -0.049 4.304 4.350 0.004 0.000 0.198 89 E C 2.007 178.587 176.600 -0.034 0.000 0.908 89 E CA 0.404 56.855 56.400 0.085 0.000 0.915 89 E CB 0.321 30.014 29.700 -0.011 0.000 0.890 89 E HN -0.012 nan 8.360 nan 0.000 0.484 90 V N 0.977 120.821 119.914 -0.117 0.000 2.398 90 V HA -0.100 4.022 4.120 0.004 0.000 0.236 90 V C 2.226 178.258 176.094 -0.103 0.000 1.054 90 V CA 1.213 63.457 62.300 -0.094 0.000 1.060 90 V CB -0.501 31.265 31.823 -0.095 0.000 0.707 90 V HN 0.182 nan 8.190 nan 0.000 0.480 91 Q N -0.100 119.617 119.800 -0.139 0.000 2.050 91 Q HA -0.023 4.320 4.340 0.004 0.000 0.202 91 Q C 0.573 176.454 176.000 -0.199 0.000 0.980 91 Q CA 1.211 56.929 55.803 -0.141 0.000 0.840 91 Q CB 0.055 28.730 28.738 -0.105 0.000 0.898 91 Q HN 0.433 nan 8.270 nan 0.000 0.424 92 L N 0.975 122.000 121.223 -0.329 0.000 2.556 92 L HA 0.405 4.747 4.340 0.004 0.000 0.243 92 L C 0.069 176.819 176.870 -0.200 0.000 1.331 92 L CA -0.843 53.815 54.840 -0.303 0.000 0.927 92 L CB 1.023 42.790 42.059 -0.487 0.000 1.219 92 L HN 0.044 nan 8.230 nan 0.000 0.490 93 G N 1.055 109.797 108.800 -0.096 0.000 2.569 93 G HA2 0.424 4.387 3.960 0.004 0.000 0.249 93 G HA3 0.424 4.387 3.960 0.004 0.000 0.249 93 G C -0.674 174.226 174.900 0.001 0.000 1.216 93 G CA -0.253 44.838 45.100 -0.015 0.000 0.845 93 G HN 0.378 nan 8.290 nan 0.000 0.568 94 I N 2.009 122.616 120.570 0.062 0.000 2.382 94 I HA 0.295 4.467 4.170 0.004 0.000 0.285 94 I C -1.989 174.260 176.117 0.220 0.000 1.007 94 I CA -2.293 59.070 61.300 0.105 0.000 1.142 94 I CB 1.992 40.026 38.000 0.056 0.000 1.289 94 I HN 0.268 nan 8.210 nan 0.000 0.453 95 P HA 0.050 nan 4.420 nan 0.000 0.264 95 P C -1.261 176.148 177.300 0.182 0.000 1.193 95 P CA 0.217 63.411 63.100 0.156 0.000 0.763 95 P CB 0.225 31.977 31.700 0.086 0.000 0.810 96 H N 3.785 122.824 119.070 -0.053 0.000 2.519 96 H HA 0.396 4.955 4.556 0.004 0.000 0.316 96 H C -2.089 173.094 175.328 -0.242 0.000 1.065 96 H CA -1.890 53.935 56.048 -0.373 0.000 1.264 96 H CB 0.528 30.041 29.762 -0.415 0.000 1.413 96 H HN 0.289 nan 8.280 nan 0.000 0.465 97 P HA 0.217 nan 4.420 nan 0.000 0.292 97 P C -0.295 176.649 177.300 -0.594 0.000 1.287 97 P CA -0.595 62.225 63.100 -0.467 0.000 0.800 97 P CB 1.852 33.378 31.700 -0.289 0.000 0.945 98 A N 2.855 125.504 122.820 -0.286 0.000 2.238 98 A HA 0.175 4.498 4.320 0.004 0.000 0.208 98 A C 1.964 179.452 177.584 -0.161 0.000 1.177 98 A CA 1.108 53.032 52.037 -0.189 0.000 0.804 98 A CB -0.891 18.070 19.000 -0.065 0.000 0.823 98 A HN 0.644 nan 8.150 nan 0.000 0.482 99 G N 0.793 109.494 108.800 -0.166 0.000 2.394 99 G HA2 -0.105 3.858 3.960 0.004 0.000 0.215 99 G HA3 -0.105 3.858 3.960 0.004 0.000 0.215 99 G C 1.461 176.295 174.900 -0.109 0.000 1.165 99 G CA 0.900 45.933 45.100 -0.112 0.000 0.784 99 G HN 0.836 nan 8.290 nan 0.000 0.535 100 L N -0.937 120.208 121.223 -0.130 0.000 2.549 100 L HA 0.187 4.529 4.340 0.004 0.000 0.230 100 L C 2.257 179.069 176.870 -0.096 0.000 1.162 100 L CA 1.263 56.056 54.840 -0.079 0.000 0.834 100 L CB -0.260 41.787 42.059 -0.020 0.000 0.947 100 L HN 0.089 nan 8.230 nan 0.000 0.452 101 K N 1.263 121.586 120.400 -0.128 0.000 2.062 101 K HA -0.041 4.281 4.320 0.004 0.000 0.205 101 K C 1.789 178.304 176.600 -0.142 0.000 1.051 101 K CA 1.556 57.762 56.287 -0.136 0.000 0.941 101 K CB -0.095 32.319 32.500 -0.143 0.000 0.719 101 K HN 0.352 nan 8.250 nan 0.000 0.440 102 K N 0.865 121.198 120.400 -0.112 0.000 2.525 102 K HA 0.018 4.340 4.320 0.004 0.000 0.192 102 K C 0.270 176.810 176.600 -0.098 0.000 1.029 102 K CA 0.342 56.572 56.287 -0.096 0.000 1.029 102 K CB 0.146 32.604 32.500 -0.069 0.000 0.814 102 K HN -0.106 nan 8.250 nan 0.000 0.503 103 K N 1.157 121.493 120.400 -0.107 0.000 2.120 103 K HA 0.104 4.427 4.320 0.004 0.000 0.245 103 K C 0.894 177.416 176.600 -0.129 0.000 1.024 103 K CA 0.258 56.489 56.287 -0.093 0.000 0.906 103 K CB 0.624 33.089 32.500 -0.058 0.000 1.051 103 K HN -0.170 nan 8.250 nan 0.000 0.491 104 K N -0.287 120.046 120.400 -0.111 0.000 2.141 104 K HA 0.171 4.494 4.320 0.004 0.000 0.202 104 K C -0.147 176.400 176.600 -0.089 0.000 1.045 104 K CA 0.609 56.818 56.287 -0.131 0.000 0.971 104 K CB 0.384 32.809 32.500 -0.126 0.000 0.795 104 K HN 0.335 nan 8.250 nan 0.000 0.459 105 S N 0.449 116.067 115.700 -0.138 0.000 2.536 105 S HA 0.466 4.939 4.470 0.004 0.000 0.287 105 S C -1.153 173.313 174.600 -0.225 0.000 1.101 105 S CA -0.816 57.268 58.200 -0.194 0.000 0.950 105 S CB 2.707 65.592 63.200 -0.526 0.000 1.056 105 S HN -0.123 nan 8.310 nan 0.000 0.481 106 V N 2.622 122.480 119.914 -0.093 0.000 2.569 106 V HA 0.504 4.627 4.120 0.004 0.000 0.301 106 V C -0.345 175.821 176.094 0.120 0.000 1.044 106 V CA -0.562 61.793 62.300 0.092 0.000 0.874 106 V CB 2.103 34.010 31.823 0.139 0.000 1.002 106 V HN 0.931 nan 8.190 nan 0.000 0.424 107 T N 4.125 118.829 114.554 0.250 0.000 2.867 107 T HA 0.642 4.995 4.350 0.004 0.000 0.282 107 T C -0.235 174.498 174.700 0.055 0.000 1.000 107 T CA -0.427 61.795 62.100 0.205 0.000 1.042 107 T CB 1.831 70.874 68.868 0.291 0.000 0.973 107 T HN 0.366 nan 8.240 nan 0.000 0.465 108 V N 3.676 123.603 119.914 0.021 0.000 2.472 108 V HA 0.540 4.663 4.120 0.004 0.000 0.290 108 V C -0.710 175.372 176.094 -0.021 0.000 1.037 108 V CA -0.886 61.288 62.300 -0.209 0.000 0.908 108 V CB 1.395 33.012 31.823 -0.344 0.000 0.985 108 V HN 0.552 nan 8.190 nan 0.000 0.454 109 L N 2.924 124.085 121.223 -0.104 0.000 2.386 109 L HA 0.494 4.836 4.340 0.004 0.000 0.271 109 L C -0.300 176.520 176.870 -0.083 0.000 0.993 109 L CA -0.285 54.511 54.840 -0.073 0.000 0.819 109 L CB 1.586 43.598 42.059 -0.079 0.000 1.294 109 L HN 0.668 nan 8.230 nan 0.000 0.414 110 D N 1.363 121.713 120.400 -0.083 0.000 2.517 110 D HA 0.181 4.823 4.640 0.004 0.000 0.220 110 D C 0.855 177.079 176.300 -0.128 0.000 1.158 110 D CA -0.040 53.906 54.000 -0.089 0.000 0.992 110 D CB 0.542 41.293 40.800 -0.081 0.000 1.058 110 D HN 0.297 nan 8.370 nan 0.000 0.516 111 V N 1.367 121.189 119.914 -0.154 0.000 3.563 111 V HA 0.325 4.447 4.120 0.004 0.000 0.299 111 V C 1.855 177.690 176.094 -0.432 0.000 1.290 111 V CA 0.410 62.569 62.300 -0.235 0.000 1.201 111 V CB 0.007 31.712 31.823 -0.195 0.000 1.045 111 V HN 0.377 nan 8.190 nan 0.000 0.425 112 G N 0.468 109.043 108.800 -0.375 0.000 2.470 112 G HA2 -0.264 3.699 3.960 0.004 0.000 0.220 112 G HA3 -0.264 3.699 3.960 0.004 0.000 0.220 112 G C 1.136 175.600 174.900 -0.727 0.000 1.121 112 G CA 0.921 45.710 45.100 -0.519 0.000 0.766 112 G HN 0.548 nan 8.290 nan 0.000 0.553 113 D N 0.994 121.088 120.400 -0.510 0.000 2.182 113 D HA -0.043 4.600 4.640 0.004 0.000 0.201 113 D C 2.673 178.681 176.300 -0.487 0.000 0.986 113 D CA 1.094 54.846 54.000 -0.414 0.000 0.847 113 D CB -0.284 40.413 40.800 -0.171 0.000 0.942 113 D HN 0.261 nan 8.370 nan 0.000 0.467 114 A N -0.692 121.750 122.820 -0.630 0.000 2.070 114 A HA -0.183 4.139 4.320 0.004 0.000 0.220 114 A C 1.692 178.823 177.584 -0.756 0.000 1.159 114 A CA 0.929 52.569 52.037 -0.661 0.000 0.656 114 A CB -0.898 17.622 19.000 -0.799 0.000 0.800 114 A HN 0.307 nan 8.150 nan 0.000 0.453 115 Y N -1.361 118.535 120.300 -0.674 0.000 2.373 115 Y HA -0.051 4.501 4.550 0.004 0.000 0.293 115 Y C 1.541 177.356 175.900 -0.140 0.000 1.129 115 Y CA 0.158 57.951 58.100 -0.512 0.000 1.226 115 Y CB -0.771 37.391 38.460 -0.496 0.000 1.000 115 Y HN 0.349 nan 8.280 nan 0.000 0.549 116 F N -0.916 119.072 119.950 0.063 0.000 2.771 116 F HA -0.053 4.476 4.527 0.004 0.000 0.299 116 F C 2.000 177.845 175.800 0.074 0.000 1.177 116 F CA 0.251 58.306 58.000 0.091 0.000 1.450 116 F CB -0.878 38.166 39.000 0.074 0.000 1.114 116 F HN -0.068 nan 8.300 nan 0.000 0.587 117 S N -1.235 114.591 115.700 0.211 0.000 2.475 117 S HA 0.117 4.590 4.470 0.004 0.000 0.224 117 S C 0.777 175.485 174.600 0.181 0.000 1.042 117 S CA -0.035 58.266 58.200 0.168 0.000 0.935 117 S CB 0.267 63.546 63.200 0.130 0.000 0.801 117 S HN -0.073 nan 8.310 nan 0.000 0.509 118 V N 5.589 125.620 119.914 0.196 0.000 2.461 118 V HA 0.275 4.397 4.120 0.004 0.000 0.275 118 V C -2.224 173.993 176.094 0.206 0.000 1.047 118 V CA -1.918 60.512 62.300 0.218 0.000 0.955 118 V CB 0.849 32.840 31.823 0.280 0.000 0.988 118 V HN 0.210 nan 8.190 nan 0.000 0.471 119 P HA 0.283 nan 4.420 nan 0.000 0.282 119 P C -0.739 176.657 177.300 0.160 0.000 1.249 119 P CA -0.417 62.781 63.100 0.164 0.000 0.806 119 P CB 1.640 33.419 31.700 0.133 0.000 0.984 120 L N 2.307 123.629 121.223 0.165 0.000 2.325 120 L HA 0.283 4.626 4.340 0.004 0.000 0.279 120 L C 0.603 177.549 176.870 0.127 0.000 1.054 120 L CA -0.700 54.231 54.840 0.153 0.000 0.804 120 L CB 1.119 43.292 42.059 0.190 0.000 1.200 120 L HN 0.389 nan 8.230 nan 0.000 0.436 121 D N 2.611 123.068 120.400 0.095 0.000 2.533 121 D HA -0.112 4.530 4.640 0.004 0.000 0.236 121 D C 0.923 177.300 176.300 0.129 0.000 1.137 121 D CA 0.457 54.510 54.000 0.089 0.000 0.867 121 D CB 1.155 41.977 40.800 0.038 0.000 1.170 121 D HN 0.502 nan 8.370 nan 0.000 0.474 122 E N 1.925 122.185 120.200 0.100 0.000 2.070 122 E HA -0.181 4.172 4.350 0.004 0.000 0.197 122 E C 1.025 177.679 176.600 0.090 0.000 1.004 122 E CA 1.543 57.995 56.400 0.087 0.000 0.805 122 E CB 0.082 29.819 29.700 0.062 0.000 0.744 122 E HN 0.578 nan 8.360 nan 0.000 0.451 123 D N -1.119 119.346 120.400 0.108 0.000 2.392 123 D HA -0.118 4.525 4.640 0.004 0.000 0.228 123 D C 0.887 177.308 176.300 0.203 0.000 1.003 123 D CA 0.553 54.624 54.000 0.118 0.000 0.917 123 D CB 0.106 40.978 40.800 0.120 0.000 0.890 123 D HN 0.193 nan 8.370 nan 0.000 0.532 124 F N 0.479 120.451 119.950 0.037 0.000 2.778 124 F HA 0.191 4.720 4.527 0.004 0.000 0.314 124 F C 2.017 177.826 175.800 0.015 0.000 1.073 124 F CA -0.280 57.775 58.000 0.091 0.000 1.218 124 F CB 0.378 39.345 39.000 -0.054 0.000 1.037 124 F HN -0.333 nan 8.300 nan 0.000 0.594 125 R N 1.136 121.712 120.500 0.128 0.000 2.139 125 R HA -0.212 4.131 4.340 0.004 0.000 0.243 125 R C 2.082 178.366 176.300 -0.026 0.000 1.145 125 R CA 1.954 58.108 56.100 0.089 0.000 0.976 125 R CB -0.429 29.935 30.300 0.108 0.000 0.866 125 R HN 0.386 nan 8.270 nan 0.000 0.449 126 K N -0.456 119.838 120.400 -0.178 0.000 2.147 126 K HA -0.170 4.152 4.320 0.004 0.000 0.205 126 K C 1.258 177.632 176.600 -0.377 0.000 1.049 126 K CA 1.564 57.692 56.287 -0.265 0.000 0.936 126 K CB -0.370 31.916 32.500 -0.357 0.000 0.722 126 K HN 0.152 nan 8.250 nan 0.000 0.446 127 Y N 2.383 122.404 120.300 -0.464 0.000 2.509 127 Y HA -0.063 4.489 4.550 0.004 0.000 0.293 127 Y C 1.933 177.666 175.900 -0.278 0.000 1.133 127 Y CA 1.247 58.950 58.100 -0.663 0.000 1.283 127 Y CB -0.211 37.512 38.460 -1.228 0.000 1.001 127 Y HN 0.324 nan 8.280 nan 0.000 0.555 128 T N -2.153 112.421 114.554 0.033 0.000 3.273 128 T HA 0.593 4.945 4.350 0.004 0.000 0.254 128 T C 0.518 175.522 174.700 0.507 0.000 1.002 128 T CA -0.201 62.118 62.100 0.366 0.000 0.913 128 T CB -0.692 68.386 68.868 0.349 0.000 1.056 128 T HN 0.169 nan 8.240 nan 0.000 0.576 129 A N 1.716 124.723 122.820 0.311 0.000 2.388 129 A HA 0.679 5.002 4.320 0.004 0.000 0.257 129 A C -0.160 177.619 177.584 0.325 0.000 1.095 129 A CA -0.736 51.450 52.037 0.248 0.000 0.791 129 A CB -0.041 19.024 19.000 0.109 0.000 1.029 129 A HN 0.774 nan 8.150 nan 0.000 0.489 130 F N -1.072 118.932 119.950 0.091 0.000 2.692 130 F HA 0.870 5.399 4.527 0.004 0.000 0.320 130 F C -0.470 175.346 175.800 0.026 0.000 1.123 130 F CA -0.930 57.092 58.000 0.036 0.000 0.961 130 F CB 1.364 40.378 39.000 0.024 0.000 1.383 130 F HN 0.363 nan 8.300 nan 0.000 0.483 131 T N 2.019 116.657 114.554 0.140 0.000 3.071 131 T HA 0.533 4.886 4.350 0.004 0.000 0.311 131 T C -1.060 173.674 174.700 0.057 0.000 1.042 131 T CA -0.257 61.843 62.100 -0.000 0.000 1.028 131 T CB 1.458 70.296 68.868 -0.049 0.000 1.068 131 T HN 0.549 nan 8.240 nan 0.000 0.451 132 I N 6.363 126.969 120.570 0.061 0.000 2.371 132 I HA 0.329 4.502 4.170 0.004 0.000 0.290 132 I C -1.664 174.436 176.117 -0.028 0.000 1.028 132 I CA -1.846 59.477 61.300 0.038 0.000 1.345 132 I CB 0.719 38.769 38.000 0.084 0.000 1.407 132 I HN 0.379 nan 8.210 nan 0.000 0.501 133 P HA 0.297 nan 4.420 nan 0.000 0.282 133 P C -1.145 176.125 177.300 -0.050 0.000 1.287 133 P CA -0.563 62.502 63.100 -0.058 0.000 0.792 133 P CB 1.057 32.715 31.700 -0.070 0.000 1.163 134 S N -0.984 114.689 115.700 -0.045 0.000 2.538 134 S HA 0.522 4.994 4.470 0.004 0.000 0.288 134 S C -0.055 174.524 174.600 -0.035 0.000 1.108 134 S CA -0.848 57.328 58.200 -0.041 0.000 0.971 134 S CB 0.160 63.337 63.200 -0.039 0.000 1.041 134 S HN 0.176 nan 8.310 nan 0.000 0.483 135 I N 2.949 123.499 120.570 -0.034 0.000 2.752 135 I HA 0.184 4.357 4.170 0.004 0.000 0.286 135 I C 1.146 177.250 176.117 -0.022 0.000 1.180 135 I CA 0.591 61.875 61.300 -0.027 0.000 1.404 135 I CB -1.026 36.959 38.000 -0.025 0.000 1.389 135 I HN 0.952 nan 8.210 nan 0.000 0.549 136 N N 5.052 123.741 118.700 -0.018 0.000 2.741 136 N HA -0.285 4.458 4.740 0.004 0.000 0.250 136 N C -0.184 175.316 175.510 -0.018 0.000 1.115 136 N CA 1.002 54.043 53.050 -0.015 0.000 0.724 136 N CB -1.081 37.399 38.487 -0.012 0.000 1.090 136 N HN 0.791 nan 8.380 nan 0.000 0.558 137 N N -0.709 117.978 118.700 -0.022 0.000 2.725 137 N HA -0.219 4.523 4.740 0.004 0.000 0.251 137 N C 0.448 175.942 175.510 -0.026 0.000 1.031 137 N CA 1.233 54.268 53.050 -0.025 0.000 0.720 137 N CB -0.644 37.830 38.487 -0.022 0.000 0.930 137 N HN 0.695 nan 8.380 nan 0.000 0.543 138 E N -0.531 119.653 120.200 -0.026 0.000 2.058 138 E HA -0.127 4.226 4.350 0.004 0.000 0.194 138 E C 1.054 177.636 176.600 -0.030 0.000 0.997 138 E CA 1.643 58.028 56.400 -0.026 0.000 0.801 138 E CB 0.126 29.811 29.700 -0.026 0.000 0.746 138 E HN 0.693 nan 8.360 nan 0.000 0.450 139 T N -1.240 113.293 114.554 -0.036 0.000 2.901 139 T HA 0.428 4.781 4.350 0.004 0.000 0.293 139 T C -2.702 171.969 174.700 -0.048 0.000 1.084 139 T CA -1.978 60.096 62.100 -0.043 0.000 1.008 139 T CB 2.150 70.989 68.868 -0.048 0.000 1.170 139 T HN -0.214 nan 8.240 nan 0.000 0.509 140 P HA 0.335 nan 4.420 nan 0.000 0.275 140 P C 0.490 177.746 177.300 -0.074 0.000 1.266 140 P CA -0.208 62.855 63.100 -0.061 0.000 0.793 140 P CB 0.059 31.719 31.700 -0.067 0.000 1.074 141 G N 0.103 108.857 108.800 -0.077 0.000 2.491 141 G HA2 0.371 4.333 3.960 0.004 0.000 0.242 141 G HA3 0.371 4.333 3.960 0.004 0.000 0.242 141 G C -0.335 174.488 174.900 -0.130 0.000 1.266 141 G CA -0.429 44.619 45.100 -0.087 0.000 0.844 141 G HN 0.297 nan 8.290 nan 0.000 0.571 142 I N 1.892 122.374 120.570 -0.147 0.000 2.297 142 I HA 0.270 4.442 4.170 0.004 0.000 0.291 142 I C 0.694 176.587 176.117 -0.373 0.000 1.033 142 I CA -0.370 60.769 61.300 -0.269 0.000 1.253 142 I CB 1.014 38.861 38.000 -0.256 0.000 1.396 142 I HN 0.271 nan 8.210 nan 0.000 0.476 143 R N 5.804 126.045 120.500 -0.432 0.000 2.390 143 R HA 0.546 4.888 4.340 0.004 0.000 0.291 143 R C -1.164 174.735 176.300 -0.668 0.000 1.070 143 R CA -0.474 55.360 56.100 -0.443 0.000 1.014 143 R CB 0.863 30.986 30.300 -0.295 0.000 1.007 143 R HN 0.446 nan 8.270 nan 0.000 0.466 144 Y N -0.276 119.602 120.300 -0.703 0.000 2.677 144 Y HA 0.259 4.811 4.550 0.004 0.000 0.334 144 Y C -0.185 175.336 175.900 -0.632 0.000 1.154 144 Y CA -0.939 56.726 58.100 -0.724 0.000 1.070 144 Y CB 2.150 40.035 38.460 -0.959 0.000 1.294 144 Y HN 0.504 nan 8.280 nan 0.000 0.475 145 Q N -0.540 119.208 119.800 -0.087 0.000 2.435 145 Q HA 0.507 4.849 4.340 0.004 0.000 0.282 145 Q C -2.184 173.906 176.000 0.150 0.000 1.020 145 Q CA -1.116 54.757 55.803 0.115 0.000 0.820 145 Q CB 1.988 30.783 28.738 0.095 0.000 1.436 145 Q HN 0.596 nan 8.270 nan 0.000 0.395 146 Y N 1.222 121.685 120.300 0.271 0.000 2.336 146 Y HA 0.176 4.728 4.550 0.004 0.000 0.331 146 Y C 0.598 176.590 175.900 0.153 0.000 1.211 146 Y CA 0.598 58.832 58.100 0.224 0.000 1.346 146 Y CB 1.083 39.695 38.460 0.253 0.000 1.271 146 Y HN 0.806 nan 8.280 nan 0.000 0.538 147 N N -0.330 118.547 118.700 0.294 0.000 2.382 147 N HA 0.102 4.844 4.740 0.004 0.000 0.200 147 N C -0.589 175.060 175.510 0.233 0.000 1.122 147 N CA 0.100 53.273 53.050 0.205 0.000 0.870 147 N CB 0.715 39.278 38.487 0.126 0.000 1.176 147 N HN 0.359 nan 8.380 nan 0.000 0.474 148 V N -1.056 119.046 119.914 0.313 0.000 3.345 148 V HA 0.487 4.609 4.120 0.004 0.000 0.308 148 V C 0.287 176.583 176.094 0.337 0.000 1.168 148 V CA -1.273 61.219 62.300 0.321 0.000 1.024 148 V CB 0.787 32.833 31.823 0.373 0.000 1.211 148 V HN -0.073 nan 8.190 nan 0.000 0.461 149 L N 1.821 123.214 121.223 0.283 0.000 2.453 149 L HA 0.364 4.706 4.340 0.004 0.000 0.272 149 L C -2.264 174.667 176.870 0.102 0.000 1.182 149 L CA -1.119 53.821 54.840 0.167 0.000 0.858 149 L CB 0.617 42.708 42.059 0.054 0.000 1.120 149 L HN 0.515 nan 8.230 nan 0.000 0.474 150 P HA 0.203 nan 4.420 nan 0.000 0.284 150 P C -1.321 175.851 177.300 -0.213 0.000 1.258 150 P CA -0.712 62.121 63.100 -0.445 0.000 0.824 150 P CB 0.729 31.900 31.700 -0.881 0.000 1.038 151 Q N 1.042 120.837 119.800 -0.008 0.000 2.361 151 Q HA 0.463 4.806 4.340 0.004 0.000 0.250 151 Q C 0.699 176.797 176.000 0.162 0.000 1.023 151 Q CA 0.261 56.108 55.803 0.073 0.000 0.915 151 Q CB 0.140 28.973 28.738 0.158 0.000 1.238 151 Q HN 0.876 nan 8.270 nan 0.000 0.451 152 G N 2.698 111.569 108.800 0.119 0.000 2.813 152 G HA2 -0.185 3.778 3.960 0.004 0.000 0.194 152 G HA3 -0.185 3.778 3.960 0.004 0.000 0.194 152 G C -0.835 174.194 174.900 0.216 0.000 1.010 152 G CA -0.820 44.456 45.100 0.292 0.000 0.771 152 G HN 0.558 nan 8.290 nan 0.000 0.485 153 W N 3.303 124.402 121.300 -0.335 0.000 2.272 153 W HA 0.692 5.354 4.660 0.004 0.000 0.318 153 W C 1.000 177.295 176.519 -0.374 0.000 1.255 153 W CA -0.632 56.432 57.345 -0.469 0.000 1.200 153 W CB 0.965 29.998 29.460 -0.710 0.000 1.170 153 W HN 0.000 nan 8.180 nan 0.000 0.549 154 K N 2.954 122.940 120.400 -0.689 0.000 2.486 154 K HA 0.027 4.349 4.320 0.004 0.000 0.194 154 K C 1.772 177.632 176.600 -1.234 0.000 1.033 154 K CA 0.823 56.463 56.287 -1.077 0.000 1.004 154 K CB 0.049 31.548 32.500 -1.668 0.000 0.798 154 K HN 0.716 nan 8.250 nan 0.000 0.495 155 G N -0.180 107.434 108.800 -1.976 0.000 2.838 155 G HA2 -0.088 3.874 3.960 0.004 0.000 0.210 155 G HA3 -0.088 3.874 3.960 0.004 0.000 0.210 155 G C 1.293 175.388 174.900 -1.341 0.000 1.153 155 G CA -0.058 43.890 45.100 -1.920 0.000 0.778 155 G HN 0.104 nan 8.290 nan 0.000 0.539 156 S N 1.801 116.847 115.700 -1.090 0.000 2.355 156 S HA -0.060 4.412 4.470 0.004 0.000 0.222 156 S C -0.122 174.112 174.600 -0.610 0.000 1.031 156 S CA 1.288 59.031 58.200 -0.762 0.000 0.993 156 S CB -0.719 61.822 63.200 -1.099 0.000 0.859 156 S HN 0.313 nan 8.310 nan 0.000 0.453 157 P HA 0.112 nan 4.420 nan 0.000 0.221 157 P C 1.208 178.448 177.300 -0.100 0.000 1.150 157 P CA 1.064 64.097 63.100 -0.112 0.000 0.800 157 P CB -0.144 31.453 31.700 -0.172 0.000 0.787 158 A N -0.174 122.490 122.820 -0.261 0.000 1.898 158 A HA -0.129 4.194 4.320 0.004 0.000 0.216 158 A C 2.176 179.673 177.584 -0.145 0.000 1.181 158 A CA 1.343 53.228 52.037 -0.253 0.000 0.620 158 A CB -1.477 17.264 19.000 -0.432 0.000 0.819 158 A HN 0.141 nan 8.150 nan 0.000 0.442 159 I N -2.582 117.956 120.570 -0.054 0.000 2.500 159 I HA -0.077 4.096 4.170 0.004 0.000 0.252 159 I C 2.037 178.234 176.117 0.133 0.000 1.142 159 I CA 0.772 62.121 61.300 0.082 0.000 1.451 159 I CB -0.157 37.933 38.000 0.150 0.000 1.093 159 I HN 0.312 nan 8.210 nan 0.000 0.430 160 F N 1.416 121.366 119.950 -0.000 0.000 2.748 160 F HA -0.049 4.480 4.527 0.004 0.000 0.299 160 F C 2.419 178.222 175.800 0.004 0.000 1.154 160 F CA 0.743 58.775 58.000 0.055 0.000 1.446 160 F CB -0.267 38.853 39.000 0.200 0.000 1.112 160 F HN 0.027 nan 8.300 nan 0.000 0.584 161 Q N 0.119 119.893 119.800 -0.044 0.000 2.112 161 Q HA -0.196 4.146 4.340 0.004 0.000 0.206 161 Q C 2.405 178.285 176.000 -0.200 0.000 0.987 161 Q CA 1.934 57.670 55.803 -0.112 0.000 0.858 161 Q CB -0.599 28.091 28.738 -0.080 0.000 0.905 161 Q HN 0.366 nan 8.270 nan 0.000 0.420 162 S N 0.467 116.052 115.700 -0.192 0.000 2.359 162 S HA -0.155 4.317 4.470 0.004 0.000 0.222 162 S C 2.111 176.536 174.600 -0.291 0.000 1.038 162 S CA 1.779 59.867 58.200 -0.186 0.000 1.051 162 S CB -0.326 62.799 63.200 -0.126 0.000 0.944 162 S HN 0.372 nan 8.310 nan 0.000 0.433 163 S N 0.974 116.382 115.700 -0.486 0.000 2.414 163 S HA 0.057 4.530 4.470 0.004 0.000 0.227 163 S C 1.829 176.003 174.600 -0.711 0.000 1.022 163 S CA 0.987 58.806 58.200 -0.635 0.000 0.958 163 S CB -0.308 62.374 63.200 -0.863 0.000 0.797 163 S HN 0.343 nan 8.310 nan 0.000 0.493 164 M N 2.909 122.039 119.600 -0.785 0.000 2.132 164 M HA -0.092 4.390 4.480 0.004 0.000 0.263 164 M C 2.157 178.293 176.300 -0.273 0.000 1.065 164 M CA 1.872 56.916 55.300 -0.427 0.000 1.122 164 M CB -1.365 31.128 32.600 -0.178 0.000 1.365 164 M HN 0.431 nan 8.290 nan 0.000 0.411 165 T N -2.451 111.959 114.554 -0.240 0.000 2.867 165 T HA -0.100 4.252 4.350 0.004 0.000 0.268 165 T C 1.903 176.483 174.700 -0.200 0.000 1.057 165 T CA 1.327 63.327 62.100 -0.166 0.000 1.136 165 T CB -0.439 68.360 68.868 -0.114 0.000 0.874 165 T HN 0.439 nan 8.240 nan 0.000 0.466 166 K N 0.786 121.017 120.400 -0.281 0.000 2.026 166 K HA 0.093 4.416 4.320 0.004 0.000 0.208 166 K C 2.272 178.540 176.600 -0.554 0.000 1.048 166 K CA 1.509 57.592 56.287 -0.340 0.000 0.929 166 K CB -0.387 31.895 32.500 -0.363 0.000 0.713 166 K HN 0.377 nan 8.250 nan 0.000 0.439 167 I N 1.107 121.241 120.570 -0.727 0.000 2.286 167 I HA -0.274 3.898 4.170 0.004 0.000 0.248 167 I C 2.052 177.948 176.117 -0.369 0.000 1.115 167 I CA 1.212 61.914 61.300 -0.997 0.000 1.392 167 I CB -0.141 37.480 38.000 -0.632 0.000 1.065 167 I HN 0.118 nan 8.210 nan 0.000 0.418 168 L N -0.119 120.981 121.223 -0.205 0.000 2.341 168 L HA -0.070 4.272 4.340 0.004 0.000 0.214 168 L C 2.340 179.214 176.870 0.006 0.000 1.115 168 L CA 0.663 55.468 54.840 -0.058 0.000 0.820 168 L CB -0.426 41.596 42.059 -0.061 0.000 0.944 168 L HN 0.223 nan 8.230 nan 0.000 0.452 169 E N 0.529 120.711 120.200 -0.031 0.000 2.085 169 E HA -0.224 4.128 4.350 0.004 0.000 0.194 169 E C -0.627 176.009 176.600 0.059 0.000 0.994 169 E CA 1.415 57.821 56.400 0.009 0.000 0.801 169 E CB -0.681 29.009 29.700 -0.017 0.000 0.743 169 E HN 0.420 nan 8.360 nan 0.000 0.453 170 P HA -0.127 nan 4.420 nan 0.000 0.223 170 P C 0.846 178.191 177.300 0.074 0.000 1.151 170 P CA 0.847 64.049 63.100 0.170 0.000 0.787 170 P CB 0.014 31.943 31.700 0.381 0.000 0.788 171 F N 0.116 119.952 119.950 -0.189 0.000 2.270 171 F HA 0.024 4.553 4.527 0.004 0.000 0.295 171 F C 2.150 177.865 175.800 -0.141 0.000 1.087 171 F CA 1.082 58.898 58.000 -0.308 0.000 1.365 171 F CB -0.017 38.636 39.000 -0.578 0.000 1.056 171 F HN -0.317 nan 8.300 nan 0.000 0.506 172 R N 0.250 120.792 120.500 0.070 0.000 2.115 172 R HA -0.086 4.257 4.340 0.004 0.000 0.226 172 R C 2.130 178.406 176.300 -0.040 0.000 1.100 172 R CA 1.134 57.251 56.100 0.029 0.000 0.980 172 R CB -0.219 30.114 30.300 0.055 0.000 0.875 172 R HN 0.249 nan 8.270 nan 0.000 0.445 173 K N 0.774 121.154 120.400 -0.034 0.000 2.147 173 K HA -0.193 4.130 4.320 0.004 0.000 0.205 173 K C 1.763 178.321 176.600 -0.071 0.000 1.049 173 K CA 1.552 57.819 56.287 -0.034 0.000 0.936 173 K CB 0.090 32.587 32.500 -0.005 0.000 0.722 173 K HN 0.359 nan 8.250 nan 0.000 0.446 174 Q N -0.547 119.173 119.800 -0.133 0.000 2.219 174 Q HA 0.139 4.481 4.340 0.004 0.000 0.209 174 Q C -0.618 175.239 176.000 -0.238 0.000 0.854 174 Q CA 0.040 55.743 55.803 -0.167 0.000 0.960 174 Q CB 0.313 28.953 28.738 -0.163 0.000 1.116 174 Q HN 0.066 nan 8.270 nan 0.000 0.500 175 N N 0.882 119.432 118.700 -0.250 0.000 2.716 175 N HA 0.186 4.928 4.740 0.004 0.000 0.245 175 N C -2.616 172.833 175.510 -0.101 0.000 1.495 175 N CA -1.026 51.888 53.050 -0.228 0.000 0.759 175 N CB 1.771 40.005 38.487 -0.423 0.000 1.261 175 N HN 0.004 nan 8.380 nan 0.000 0.515 176 P HA -0.052 nan 4.420 nan 0.000 0.231 176 P C 0.616 177.908 177.300 -0.013 0.000 1.168 176 P CA 0.745 63.828 63.100 -0.029 0.000 0.779 176 P CB 0.233 31.915 31.700 -0.029 0.000 0.844 177 D N -0.592 119.799 120.400 -0.016 0.000 2.317 177 D HA -0.054 4.589 4.640 0.004 0.000 0.211 177 D C 0.667 176.980 176.300 0.022 0.000 0.966 177 D CA 0.414 54.413 54.000 -0.002 0.000 0.876 177 D CB -0.512 40.283 40.800 -0.007 0.000 0.927 177 D HN 0.194 nan 8.370 nan 0.000 0.519 178 I N 1.693 122.287 120.570 0.039 0.000 2.365 178 I HA 0.140 4.313 4.170 0.004 0.000 0.291 178 I C -0.136 176.038 176.117 0.095 0.000 1.004 178 I CA -1.079 60.276 61.300 0.090 0.000 1.311 178 I CB 1.965 40.055 38.000 0.150 0.000 1.401 178 I HN -0.210 nan 8.210 nan 0.000 0.491 179 V N 5.556 125.527 119.914 0.094 0.000 2.427 179 V HA 0.556 4.678 4.120 0.004 0.000 0.286 179 V C -0.333 175.834 176.094 0.121 0.000 1.034 179 V CA -0.615 61.735 62.300 0.084 0.000 0.893 179 V CB 1.319 33.167 31.823 0.042 0.000 0.982 179 V HN 0.458 nan 8.190 nan 0.000 0.452 180 I N 5.467 126.111 120.570 0.122 0.000 2.410 180 I HA 0.477 4.650 4.170 0.004 0.000 0.286 180 I C -1.019 175.219 176.117 0.201 0.000 1.009 180 I CA -0.424 60.961 61.300 0.142 0.000 1.111 180 I CB 1.697 39.746 38.000 0.082 0.000 1.262 180 I HN 0.719 nan 8.210 nan 0.000 0.443 181 Y N 5.944 126.312 120.300 0.113 0.000 2.429 181 Y HA 0.520 5.073 4.550 0.004 0.000 0.342 181 Y C -0.691 175.333 175.900 0.208 0.000 1.004 181 Y CA -1.022 57.148 58.100 0.117 0.000 1.075 181 Y CB 1.622 40.125 38.460 0.072 0.000 1.214 181 Y HN 0.534 nan 8.280 nan 0.000 0.455 182 Q N 5.451 124.962 119.800 -0.482 0.000 2.348 182 Q HA 0.283 4.625 4.340 0.004 0.000 0.265 182 Q C -2.244 173.385 176.000 -0.619 0.000 0.998 182 Q CA -0.805 54.788 55.803 -0.350 0.000 0.831 182 Q CB 1.130 29.788 28.738 -0.134 0.000 1.251 182 Q HN 0.790 nan 8.270 nan 0.000 0.456 183 Y N 5.921 126.008 120.300 -0.356 0.000 2.363 183 Y HA 0.281 4.834 4.550 0.004 0.000 0.325 183 Y C 0.246 176.172 175.900 0.044 0.000 0.984 183 Y CA -0.227 57.737 58.100 -0.226 0.000 1.248 183 Y CB 0.556 38.920 38.460 -0.159 0.000 1.116 183 Y HN 1.043 nan 8.280 nan 0.000 0.470 184 M N 1.366 120.726 119.600 -0.400 0.000 7.319 184 M HA -0.440 4.043 4.480 0.004 0.000 0.313 184 M C 0.524 176.883 176.300 0.098 0.000 0.480 184 M CA 2.347 57.544 55.300 -0.172 0.000 1.311 184 M CB -0.685 31.855 32.600 -0.099 0.000 0.421 184 M HN 0.639 nan 8.290 nan 0.000 0.747 185 D N 1.022 121.528 120.400 0.176 0.000 2.363 185 D HA 0.066 4.709 4.640 0.004 0.000 0.220 185 D C -0.182 176.154 176.300 0.060 0.000 0.994 185 D CA 0.854 54.938 54.000 0.142 0.000 0.890 185 D CB -0.335 40.521 40.800 0.093 0.000 0.906 185 D HN 0.362 nan 8.370 nan 0.000 0.530 186 D N 0.274 120.767 120.400 0.154 0.000 2.268 186 D HA 0.387 5.029 4.640 0.004 0.000 0.249 186 D C -0.388 175.979 176.300 0.113 0.000 1.008 186 D CA -0.607 53.464 54.000 0.117 0.000 0.939 186 D CB 2.449 43.371 40.800 0.203 0.000 1.170 186 D HN -0.124 nan 8.370 nan 0.000 0.468 187 L N 1.814 123.042 121.223 0.007 0.000 2.406 187 L HA 0.254 4.597 4.340 0.004 0.000 0.270 187 L C -1.622 175.254 176.870 0.010 0.000 0.982 187 L CA -0.571 54.300 54.840 0.052 0.000 0.843 187 L CB 0.996 43.048 42.059 -0.013 0.000 1.225 187 L HN 0.215 nan 8.230 nan 0.000 0.412 188 Y N 4.335 124.692 120.300 0.095 0.000 2.383 188 Y HA 0.519 5.071 4.550 0.004 0.000 0.344 188 Y C -0.016 175.958 175.900 0.124 0.000 0.986 188 Y CA -0.570 57.614 58.100 0.141 0.000 1.175 188 Y CB 1.256 39.840 38.460 0.207 0.000 1.152 188 Y HN 0.224 nan 8.280 nan 0.000 0.511 189 V N 3.711 123.741 119.914 0.194 0.000 2.376 189 V HA 0.709 4.831 4.120 0.004 0.000 0.287 189 V C 0.305 176.542 176.094 0.239 0.000 1.015 189 V CA -0.815 61.584 62.300 0.165 0.000 0.834 189 V CB 1.285 33.145 31.823 0.062 0.000 1.001 189 V HN 0.906 nan 8.190 nan 0.000 0.428 190 G N 2.768 111.698 108.800 0.218 0.000 2.453 190 G HA2 0.775 4.737 3.960 0.004 0.000 0.323 190 G HA3 0.775 4.737 3.960 0.004 0.000 0.323 190 G C -0.566 174.449 174.900 0.193 0.000 1.198 190 G CA -0.357 44.870 45.100 0.212 0.000 0.959 190 G HN 0.934 nan 8.290 nan 0.000 0.482 191 S N -0.375 115.432 115.700 0.179 0.000 2.556 191 S HA 0.412 4.885 4.470 0.004 0.000 0.271 191 S C -0.875 173.755 174.600 0.048 0.000 1.135 191 S CA -0.771 57.516 58.200 0.145 0.000 0.858 191 S CB 2.397 65.759 63.200 0.270 0.000 1.114 191 S HN 0.320 nan 8.310 nan 0.000 0.468 192 D N 1.303 121.721 120.400 0.029 0.000 2.370 192 D HA 0.280 4.922 4.640 0.004 0.000 0.230 192 D C 0.139 176.440 176.300 0.002 0.000 1.143 192 D CA 0.119 54.115 54.000 -0.007 0.000 0.834 192 D CB -0.127 40.665 40.800 -0.015 0.000 0.944 192 D HN 0.308 nan 8.370 nan 0.000 0.504 193 L N 0.461 121.706 121.223 0.037 0.000 2.490 193 L HA 0.190 4.532 4.340 0.004 0.000 0.245 193 L C 0.854 177.742 176.870 0.030 0.000 1.185 193 L CA -0.417 54.452 54.840 0.048 0.000 0.813 193 L CB 0.340 42.458 42.059 0.098 0.000 1.233 193 L HN -0.163 nan 8.230 nan 0.000 0.489 194 E N -0.145 120.077 120.200 0.037 0.000 2.383 194 E HA 0.022 4.375 4.350 0.004 0.000 0.264 194 E C 1.042 177.676 176.600 0.056 0.000 1.050 194 E CA 0.436 56.851 56.400 0.024 0.000 0.896 194 E CB 0.358 30.072 29.700 0.023 0.000 0.982 194 E HN 0.472 nan 8.360 nan 0.000 0.424 195 I N 3.123 123.710 120.570 0.029 0.000 2.236 195 I HA -0.251 3.921 4.170 0.004 0.000 0.249 195 I C 1.504 177.687 176.117 0.111 0.000 1.102 195 I CA 2.221 63.556 61.300 0.060 0.000 1.365 195 I CB -0.232 37.783 38.000 0.024 0.000 1.051 195 I HN 0.737 nan 8.210 nan 0.000 0.420 196 G N -0.796 108.052 108.800 0.080 0.000 2.408 196 G HA2 -0.189 3.773 3.960 0.004 0.000 0.215 196 G HA3 -0.189 3.773 3.960 0.004 0.000 0.215 196 G C 1.474 176.424 174.900 0.083 0.000 1.156 196 G CA 0.297 45.443 45.100 0.076 0.000 0.793 196 G HN 0.441 nan 8.290 nan 0.000 0.535 197 Q N -0.818 119.032 119.800 0.083 0.000 2.230 197 Q HA -0.028 4.315 4.340 0.004 0.000 0.202 197 Q C 2.106 178.170 176.000 0.105 0.000 0.963 197 Q CA 1.085 56.934 55.803 0.076 0.000 0.866 197 Q CB -0.112 28.661 28.738 0.059 0.000 0.931 197 Q HN 0.730 nan 8.270 nan 0.000 0.452 198 H N 0.862 119.962 119.070 0.050 0.000 2.276 198 H HA -0.009 4.549 4.556 0.004 0.000 0.301 198 H C 1.847 177.219 175.328 0.073 0.000 1.073 198 H CA 1.697 57.784 56.048 0.066 0.000 1.311 198 H CB 0.219 30.024 29.762 0.071 0.000 1.379 198 H HN -0.003 nan 8.280 nan 0.000 0.494 199 R N -0.669 119.905 120.500 0.125 0.000 2.133 199 R HA -0.150 4.192 4.340 0.004 0.000 0.247 199 R C 2.248 178.549 176.300 0.001 0.000 1.151 199 R CA 2.113 58.246 56.100 0.055 0.000 0.971 199 R CB -0.506 29.854 30.300 0.100 0.000 0.866 199 R HN 0.609 nan 8.270 nan 0.000 0.447 200 T N -0.757 113.808 114.554 0.020 0.000 2.942 200 T HA 0.045 4.397 4.350 0.004 0.000 0.265 200 T C 1.701 176.419 174.700 0.028 0.000 1.062 200 T CA 0.353 62.467 62.100 0.022 0.000 1.139 200 T CB 0.078 68.965 68.868 0.032 0.000 0.883 200 T HN 0.011 nan 8.240 nan 0.000 0.468 201 K N 0.841 121.253 120.400 0.021 0.000 2.148 201 K HA 0.092 4.415 4.320 0.004 0.000 0.204 201 K C 2.164 178.812 176.600 0.081 0.000 1.050 201 K CA 0.567 56.907 56.287 0.088 0.000 0.942 201 K CB -0.328 32.223 32.500 0.085 0.000 0.724 201 K HN 0.348 nan 8.250 nan 0.000 0.446 202 I N 1.446 121.970 120.570 -0.077 0.000 2.252 202 I HA -0.194 3.978 4.170 0.004 0.000 0.245 202 I C 2.162 178.244 176.117 -0.059 0.000 1.102 202 I CA 1.152 62.380 61.300 -0.120 0.000 1.385 202 I CB -0.861 37.032 38.000 -0.178 0.000 1.064 202 I HN 0.154 nan 8.210 nan 0.000 0.414 203 E N 0.976 121.163 120.200 -0.021 0.000 2.118 203 E HA -0.222 4.130 4.350 0.004 0.000 0.195 203 E C 2.075 178.696 176.600 0.035 0.000 0.992 203 E CA 1.149 57.549 56.400 0.000 0.000 0.804 203 E CB -0.031 29.675 29.700 0.010 0.000 0.741 203 E HN 0.564 nan 8.360 nan 0.000 0.458 204 E N 0.509 120.762 120.200 0.088 0.000 2.106 204 E HA -0.099 4.254 4.350 0.004 0.000 0.192 204 E C 2.281 178.987 176.600 0.177 0.000 0.984 204 E CA 0.350 56.857 56.400 0.178 0.000 0.806 204 E CB -0.060 29.804 29.700 0.274 0.000 0.750 204 E HN 0.166 nan 8.360 nan 0.000 0.458 205 L N 0.736 121.953 121.223 -0.011 0.000 2.083 205 L HA -0.189 4.154 4.340 0.004 0.000 0.209 205 L C 2.447 179.226 176.870 -0.152 0.000 1.083 205 L CA 1.218 55.809 54.840 -0.414 0.000 0.752 205 L CB -0.062 41.593 42.059 -0.672 0.000 0.899 205 L HN 0.085 nan 8.230 nan 0.000 0.433 206 R N -0.773 119.681 120.500 -0.077 0.000 2.081 206 R HA -0.197 4.145 4.340 0.004 0.000 0.235 206 R C 2.284 178.592 176.300 0.014 0.000 1.131 206 R CA 1.634 57.710 56.100 -0.040 0.000 0.960 206 R CB -0.225 30.052 30.300 -0.038 0.000 0.856 206 R HN 0.517 nan 8.270 nan 0.000 0.436 207 Q N -0.914 118.915 119.800 0.048 0.000 2.084 207 Q HA -0.225 4.118 4.340 0.004 0.000 0.202 207 Q C 1.999 178.070 176.000 0.119 0.000 0.978 207 Q CA 1.707 57.555 55.803 0.074 0.000 0.844 207 Q CB -0.224 28.566 28.738 0.086 0.000 0.898 207 Q HN 0.496 nan 8.270 nan 0.000 0.426 208 H N 0.700 119.818 119.070 0.079 0.000 2.352 208 H HA -0.102 4.457 4.556 0.004 0.000 0.299 208 H C 1.842 177.294 175.328 0.207 0.000 1.097 208 H CA 1.575 57.722 56.048 0.165 0.000 1.311 208 H CB -0.005 29.859 29.762 0.171 0.000 1.377 208 H HN 0.100 nan 8.280 nan 0.000 0.504 209 L N -0.868 120.457 121.223 0.170 0.000 2.095 209 L HA -0.088 4.255 4.340 0.004 0.000 0.204 209 L C 2.208 179.139 176.870 0.101 0.000 1.080 209 L CA 0.481 55.396 54.840 0.126 0.000 0.759 209 L CB -0.324 41.763 42.059 0.046 0.000 0.914 209 L HN 0.223 nan 8.230 nan 0.000 0.439 210 L N -0.239 121.017 121.223 0.055 0.000 2.265 210 L HA -0.152 4.190 4.340 0.004 0.000 0.215 210 L C 2.730 179.612 176.870 0.019 0.000 1.117 210 L CA 1.413 56.270 54.840 0.029 0.000 0.782 210 L CB -0.635 41.431 42.059 0.013 0.000 0.914 210 L HN 0.169 nan 8.230 nan 0.000 0.441 211 R N -1.486 119.021 120.500 0.012 0.000 2.075 211 R HA -0.151 4.191 4.340 0.004 0.000 0.226 211 R C 1.749 177.983 176.300 -0.109 0.000 1.114 211 R CA 1.216 57.273 56.100 -0.070 0.000 0.972 211 R CB -0.429 29.812 30.300 -0.099 0.000 0.869 211 R HN 0.374 nan 8.270 nan 0.000 0.437 212 W N -0.076 121.151 121.300 -0.122 0.000 3.077 212 W HA 0.131 4.793 4.660 0.004 0.000 0.245 212 W C 1.085 177.587 176.519 -0.028 0.000 1.316 212 W CA 1.024 58.316 57.345 -0.088 0.000 1.537 212 W CB 0.309 29.705 29.460 -0.107 0.000 1.131 212 W HN 0.495 nan 8.180 nan 0.000 0.695 213 G N -0.281 108.605 108.800 0.143 0.000 2.179 213 G HA2 -0.242 3.720 3.960 0.004 0.000 0.220 213 G HA3 -0.242 3.720 3.960 0.004 0.000 0.220 213 G C -0.133 174.818 174.900 0.086 0.000 0.990 213 G CA -0.236 44.926 45.100 0.104 0.000 0.646 213 G HN 0.114 nan 8.290 nan 0.000 0.517 214 L N 2.185 123.461 121.223 0.088 0.000 2.280 214 L HA 0.594 4.936 4.340 0.004 0.000 0.287 214 L C 0.339 177.205 176.870 -0.007 0.000 1.023 214 L CA -0.873 53.981 54.840 0.025 0.000 0.819 214 L CB 1.310 43.381 42.059 0.020 0.000 1.212 214 L HN 0.033 nan 8.230 nan 0.000 0.420 215 T N 0.971 115.507 114.554 -0.031 0.000 2.910 215 T HA 0.377 4.729 4.350 0.004 0.000 0.293 215 T C 0.334 174.996 174.700 -0.064 0.000 1.015 215 T CA -0.288 61.790 62.100 -0.036 0.000 1.094 215 T CB 1.095 69.947 68.868 -0.026 0.000 0.968 215 T HN 0.615 nan 8.240 nan 0.000 0.521 216 T N 3.646 118.165 114.554 -0.059 0.000 3.077 216 T HA 0.422 4.774 4.350 0.004 0.000 0.359 216 T C -2.367 172.290 174.700 -0.071 0.000 1.108 216 T CA -1.002 61.052 62.100 -0.075 0.000 1.170 216 T CB 0.799 69.622 68.868 -0.076 0.000 1.045 216 T HN 0.375 nan 8.240 nan 0.000 0.505 232 Y N 2.224 122.535 120.300 0.019 0.000 2.153 232 Y HA 0.106 4.659 4.550 0.004 0.000 0.289 232 Y C 1.649 177.530 175.900 -0.030 0.000 1.119 232 Y CA 1.579 59.679 58.100 -0.001 0.000 1.116 232 Y CB 0.083 38.545 38.460 0.003 0.000 1.004 232 Y HN 0.577 nan 8.280 nan 0.000 0.501 233 E N 2.271 122.354 120.200 -0.195 0.000 2.481 233 E HA -0.056 4.297 4.350 0.004 0.000 0.263 233 E C -0.733 175.576 176.600 -0.485 0.000 0.992 233 E CA -0.106 56.104 56.400 -0.316 0.000 0.938 233 E CB 0.538 30.238 29.700 0.001 0.000 0.933 233 E HN 0.297 nan 8.360 nan 0.000 0.453 234 L N 3.333 124.343 121.223 -0.355 0.000 2.416 234 L HA 0.063 4.405 4.340 0.004 0.000 0.272 234 L C 0.407 177.038 176.870 -0.397 0.000 1.161 234 L CA 0.323 55.014 54.840 -0.247 0.000 0.845 234 L CB 0.161 42.284 42.059 0.106 0.000 1.119 234 L HN 0.414 nan 8.230 nan 0.000 0.464 235 H N 3.983 122.950 119.070 -0.173 0.000 2.697 235 H HA 0.250 4.809 4.556 0.004 0.000 0.270 235 H C -1.814 172.956 175.328 -0.930 0.000 1.188 235 H CA -2.193 53.620 56.048 -0.391 0.000 1.322 235 H CB 0.896 30.507 29.762 -0.252 0.000 1.405 235 H HN 0.396 nan 8.280 nan 0.000 0.502 236 P HA -0.197 nan 4.420 nan 0.000 0.214 236 P C 0.976 177.661 177.300 -1.024 0.000 1.172 236 P CA 1.412 63.596 63.100 -1.526 0.000 0.925 236 P CB 0.467 31.739 31.700 -0.714 0.000 0.793 237 D N -1.414 118.681 120.400 -0.507 0.000 2.392 237 D HA -0.067 4.575 4.640 0.004 0.000 0.228 237 D C 1.178 177.360 176.300 -0.196 0.000 1.003 237 D CA 0.770 54.608 54.000 -0.270 0.000 0.917 237 D CB -0.404 40.292 40.800 -0.173 0.000 0.890 237 D HN 0.263 nan 8.370 nan 0.000 0.532 238 K N -0.473 119.756 120.400 -0.284 0.000 2.410 238 K HA 0.026 4.348 4.320 0.004 0.000 0.200 238 K C 0.881 177.528 176.600 0.078 0.000 1.023 238 K CA -0.198 56.030 56.287 -0.097 0.000 1.149 238 K CB 0.465 32.938 32.500 -0.047 0.000 0.859 238 K HN 0.152 nan 8.250 nan 0.000 0.514 239 W N 1.499 122.836 121.300 0.061 0.000 2.848 239 W HA -0.031 4.631 4.660 0.004 0.000 0.288 239 W C 0.795 177.355 176.519 0.069 0.000 1.060 239 W CA 0.903 58.295 57.345 0.078 0.000 1.712 239 W CB -1.230 28.281 29.460 0.085 0.000 1.155 239 W HN 0.074 nan 8.180 nan 0.000 0.540 240 T N -0.159 114.580 114.554 0.308 0.000 0.542 240 T HA -0.198 4.154 4.350 0.004 0.000 0.774 240 T C -0.432 174.364 174.700 0.160 0.000 0.992 240 T CA -0.145 62.067 62.100 0.187 0.000 4.077 240 T CB -1.105 67.832 68.868 0.114 0.000 2.303 240 T HN -0.014 nan 8.240 nan 0.000 0.398 241 V N 4.547 124.540 119.914 0.132 0.000 2.493 241 V HA 0.254 4.377 4.120 0.004 0.000 0.292 241 V C 1.153 177.301 176.094 0.091 0.000 1.016 241 V CA 0.486 62.848 62.300 0.103 0.000 1.097 241 V CB 0.059 31.949 31.823 0.111 0.000 0.947 241 V HN 1.132 nan 8.190 nan 0.000 0.479 242 Q N 7.846 127.689 119.800 0.071 0.000 2.257 242 Q HA 0.606 4.948 4.340 0.004 0.000 0.255 242 Q C -2.215 173.856 176.000 0.118 0.000 0.920 242 Q CA -1.673 54.180 55.803 0.084 0.000 0.927 242 Q CB 0.836 29.615 28.738 0.068 0.000 1.229 242 Q HN 0.544 nan 8.270 nan 0.000 0.433 243 P HA 0.193 nan 4.420 nan 0.000 0.275 243 P C -0.537 176.866 177.300 0.171 0.000 1.266 243 P CA -0.495 62.696 63.100 0.151 0.000 0.793 243 P CB 0.712 32.479 31.700 0.112 0.000 1.074 244 I N 0.184 120.861 120.570 0.178 0.000 2.428 244 I HA 0.306 4.478 4.170 0.004 0.000 0.289 244 I C 0.571 176.736 176.117 0.080 0.000 1.019 244 I CA -0.533 60.853 61.300 0.143 0.000 1.351 244 I CB 1.023 39.119 38.000 0.161 0.000 1.412 244 I HN 0.102 nan 8.210 nan 0.000 0.513 245 V N 7.427 127.373 119.914 0.054 0.000 2.841 245 V HA 0.521 4.643 4.120 0.004 0.000 0.310 245 V C -0.676 175.433 176.094 0.025 0.000 1.090 245 V CA -0.655 61.666 62.300 0.035 0.000 0.930 245 V CB 2.681 34.528 31.823 0.040 0.000 1.014 245 V HN 0.547 nan 8.190 nan 0.000 0.425 246 L N 7.414 128.658 121.223 0.035 0.000 2.325 246 L HA 0.598 4.941 4.340 0.004 0.000 0.279 246 L C -1.954 174.969 176.870 0.088 0.000 1.054 246 L CA -1.681 53.198 54.840 0.064 0.000 0.804 246 L CB 1.585 43.689 42.059 0.074 0.000 1.200 246 L HN 0.537 nan 8.230 nan 0.000 0.436 247 P HA 0.091 nan 4.420 nan 0.000 0.272 247 P C -1.095 176.259 177.300 0.091 0.000 1.230 247 P CA -0.325 62.801 63.100 0.043 0.000 0.788 247 P CB 0.776 32.451 31.700 -0.041 0.000 0.949 248 E N 1.329 121.524 120.200 -0.009 0.000 2.256 248 E HA 0.210 4.562 4.350 0.004 0.000 0.243 248 E C -0.269 176.236 176.600 -0.158 0.000 0.925 248 E CA -0.711 55.698 56.400 0.015 0.000 0.748 248 E CB 0.936 30.658 29.700 0.037 0.000 1.206 248 E HN 0.213 nan 8.360 nan 0.000 0.428 249 K N 1.760 121.913 120.400 -0.411 0.000 2.098 249 K HA 0.186 4.509 4.320 0.004 0.000 0.261 249 K C 0.437 176.828 176.600 -0.349 0.000 0.987 249 K CA -0.452 55.457 56.287 -0.630 0.000 0.916 249 K CB 1.417 33.067 32.500 -1.417 0.000 1.039 249 K HN 0.378 nan 8.250 nan 0.000 0.455 250 D N 0.409 120.662 120.400 -0.244 0.000 2.120 250 D HA -0.072 4.570 4.640 0.004 0.000 0.202 250 D C 0.341 176.605 176.300 -0.060 0.000 0.972 250 D CA 1.199 55.141 54.000 -0.097 0.000 0.837 250 D CB 0.444 41.198 40.800 -0.077 0.000 0.989 250 D HN 0.549 nan 8.370 nan 0.000 0.469 251 S N -0.847 114.768 115.700 -0.141 0.000 2.526 251 S HA 0.511 4.983 4.470 0.004 0.000 0.293 251 S C -1.251 173.256 174.600 -0.156 0.000 1.092 251 S CA -0.957 57.221 58.200 -0.037 0.000 0.980 251 S CB 1.377 64.568 63.200 -0.015 0.000 1.048 251 S HN 0.060 nan 8.310 nan 0.000 0.483 252 W N 1.841 123.132 121.300 -0.015 0.000 2.520 252 W HA 0.590 5.252 4.660 0.004 0.000 0.323 252 W C 0.872 177.381 176.519 -0.016 0.000 1.062 252 W CA -0.358 56.977 57.345 -0.017 0.000 1.215 252 W CB 1.868 31.318 29.460 -0.017 0.000 1.340 252 W HN 0.908 nan 8.180 nan 0.000 0.516 253 T N -1.543 113.115 114.554 0.173 0.000 2.897 253 T HA 0.312 4.665 4.350 0.004 0.000 0.278 253 T C 0.796 175.571 174.700 0.124 0.000 0.981 253 T CA -0.683 61.480 62.100 0.105 0.000 0.973 253 T CB 1.164 70.055 68.868 0.040 0.000 1.092 253 T HN 0.193 nan 8.240 nan 0.000 0.543 254 V N 1.722 121.681 119.914 0.074 0.000 2.287 254 V HA -0.169 3.953 4.120 0.004 0.000 0.248 254 V C 2.886 179.015 176.094 0.059 0.000 1.053 254 V CA 2.352 64.686 62.300 0.057 0.000 1.027 254 V CB -1.187 30.656 31.823 0.034 0.000 0.646 254 V HN 0.993 nan 8.190 nan 0.000 0.447 255 N N -0.053 118.677 118.700 0.049 0.000 2.120 255 N HA -0.214 4.529 4.740 0.004 0.000 0.188 255 N C 1.505 177.053 175.510 0.064 0.000 1.024 255 N CA 1.737 54.811 53.050 0.039 0.000 0.852 255 N CB -0.046 38.452 38.487 0.018 0.000 1.003 255 N HN 0.468 nan 8.380 nan 0.000 0.424 256 D N 1.201 121.662 120.400 0.102 0.000 2.104 256 D HA -0.136 4.507 4.640 0.004 0.000 0.194 256 D C 2.048 178.511 176.300 0.272 0.000 0.994 256 D CA 0.776 54.888 54.000 0.185 0.000 0.830 256 D CB -0.310 40.631 40.800 0.236 0.000 0.959 256 D HN 0.346 nan 8.370 nan 0.000 0.452 257 I N 0.718 121.425 120.570 0.228 0.000 2.286 257 I HA -0.215 3.957 4.170 0.004 0.000 0.248 257 I C 2.195 178.340 176.117 0.047 0.000 1.115 257 I CA 1.163 62.522 61.300 0.098 0.000 1.392 257 I CB -0.983 37.033 38.000 0.027 0.000 1.065 257 I HN 0.134 nan 8.210 nan 0.000 0.418 258 Q N 0.786 120.615 119.800 0.049 0.000 2.079 258 Q HA -0.170 4.172 4.340 0.004 0.000 0.200 258 Q C 2.240 178.254 176.000 0.024 0.000 0.974 258 Q CA 1.312 57.131 55.803 0.027 0.000 0.840 258 Q CB -0.061 28.690 28.738 0.022 0.000 0.898 258 Q HN 0.464 nan 8.270 nan 0.000 0.430 259 K N 0.263 120.681 120.400 0.031 0.000 2.097 259 K HA -0.142 4.181 4.320 0.004 0.000 0.205 259 K C 1.983 178.590 176.600 0.013 0.000 1.050 259 K CA 0.757 57.047 56.287 0.006 0.000 0.938 259 K CB -0.084 32.416 32.500 0.001 0.000 0.718 259 K HN 0.062 nan 8.250 nan 0.000 0.442 260 L N 0.707 121.964 121.223 0.058 0.000 2.056 260 L HA -0.135 4.207 4.340 0.004 0.000 0.207 260 L C 1.945 178.822 176.870 0.011 0.000 1.078 260 L CA 1.424 56.295 54.840 0.051 0.000 0.749 260 L CB -0.224 41.871 42.059 0.060 0.000 0.901 260 L HN -0.107 nan 8.230 nan 0.000 0.433 261 V N -0.092 119.824 119.914 0.004 0.000 2.490 261 V HA -0.184 3.938 4.120 0.004 0.000 0.250 261 V C 2.544 178.661 176.094 0.038 0.000 1.061 261 V CA 1.620 63.922 62.300 0.004 0.000 1.064 261 V CB -1.416 30.404 31.823 -0.005 0.000 0.670 261 V HN 0.634 nan 8.190 nan 0.000 0.461 262 G N -0.591 108.233 108.800 0.040 0.000 2.433 262 G HA2 -0.280 3.683 3.960 0.004 0.000 0.216 262 G HA3 -0.280 3.683 3.960 0.004 0.000 0.216 262 G C 1.655 176.632 174.900 0.127 0.000 1.186 262 G CA 0.994 46.136 45.100 0.070 0.000 0.779 262 G HN 0.425 nan 8.290 nan 0.000 0.543 263 K N -0.263 120.171 120.400 0.057 0.000 2.020 263 K HA -0.039 4.283 4.320 0.004 0.000 0.212 263 K C 2.618 179.363 176.600 0.242 0.000 1.050 263 K CA 1.274 57.612 56.287 0.086 0.000 0.929 263 K CB -0.341 32.145 32.500 -0.024 0.000 0.714 263 K HN 0.290 nan 8.250 nan 0.000 0.443 264 L N 0.591 121.893 121.223 0.131 0.000 2.042 264 L HA -0.235 4.108 4.340 0.004 0.000 0.210 264 L C 2.266 179.209 176.870 0.120 0.000 1.076 264 L CA 1.330 56.231 54.840 0.101 0.000 0.749 264 L CB -0.551 41.524 42.059 0.027 0.000 0.893 264 L HN 0.308 nan 8.230 nan 0.000 0.432 265 N N -0.663 118.117 118.700 0.133 0.000 2.166 265 N HA -0.249 4.494 4.740 0.004 0.000 0.186 265 N C 1.675 177.272 175.510 0.144 0.000 1.019 265 N CA 1.307 54.422 53.050 0.108 0.000 0.856 265 N CB -0.207 38.341 38.487 0.103 0.000 0.993 265 N HN 0.332 nan 8.380 nan 0.000 0.426 266 W N 0.522 121.878 121.300 0.093 0.000 2.523 266 W HA 0.265 4.927 4.660 0.004 0.000 0.278 266 W C 2.227 178.664 176.519 -0.137 0.000 1.236 266 W CA 1.140 58.502 57.345 0.028 0.000 1.306 266 W CB -0.267 29.385 29.460 0.320 0.000 1.101 266 W HN 0.127 nan 8.180 nan 0.000 0.577 267 A N -0.174 122.845 122.820 0.331 0.000 2.019 267 A HA -0.219 4.104 4.320 0.004 0.000 0.219 267 A C 1.982 179.603 177.584 0.061 0.000 1.164 267 A CA 2.084 54.253 52.037 0.220 0.000 0.644 267 A CB -1.339 17.817 19.000 0.260 0.000 0.805 267 A HN 0.297 nan 8.150 nan 0.000 0.449 268 S N -0.613 115.070 115.700 -0.028 0.000 2.507 268 S HA -0.177 4.296 4.470 0.004 0.000 0.235 268 S C 1.629 176.074 174.600 -0.258 0.000 0.988 268 S CA 1.232 59.378 58.200 -0.090 0.000 0.944 268 S CB -0.400 62.751 63.200 -0.083 0.000 0.762 268 S HN 0.703 nan 8.310 nan 0.000 0.526 269 Q N 0.057 119.540 119.800 -0.528 0.000 2.378 269 Q HA 0.255 4.598 4.340 0.004 0.000 0.205 269 Q C 1.673 177.177 176.000 -0.828 0.000 0.954 269 Q CA 0.926 56.150 55.803 -0.965 0.000 0.901 269 Q CB -0.138 27.433 28.738 -1.944 0.000 0.981 269 Q HN 0.653 nan 8.270 nan 0.000 0.483 270 I N -1.403 118.874 120.570 -0.488 0.000 2.726 270 I HA -0.075 4.097 4.170 0.004 0.000 0.243 270 I C -0.077 175.864 176.117 -0.292 0.000 1.082 270 I CA 0.331 61.435 61.300 -0.327 0.000 1.447 270 I CB 0.366 38.218 38.000 -0.246 0.000 1.250 270 I HN 0.000 nan 8.210 nan 0.000 0.453 271 Y N 2.571 122.790 120.300 -0.136 0.000 2.504 271 Y HA 0.269 4.822 4.550 0.004 0.000 0.339 271 Y C -1.629 174.204 175.900 -0.111 0.000 0.974 271 Y CA -2.689 55.349 58.100 -0.104 0.000 1.232 271 Y CB -0.060 38.354 38.460 -0.078 0.000 1.108 271 Y HN 0.052 nan 8.280 nan 0.000 0.509 272 P HA -0.085 nan 4.420 nan 0.000 0.230 272 P C 1.260 178.557 177.300 -0.004 0.000 1.158 272 P CA 1.068 64.154 63.100 -0.023 0.000 0.769 272 P CB 0.343 32.019 31.700 -0.041 0.000 0.807 273 G N -0.024 108.791 108.800 0.025 0.000 2.813 273 G HA2 0.029 3.991 3.960 0.004 0.000 0.209 273 G HA3 0.029 3.991 3.960 0.004 0.000 0.209 273 G C 0.735 175.627 174.900 -0.012 0.000 1.150 273 G CA -0.236 44.869 45.100 0.008 0.000 0.785 273 G HN 0.248 nan 8.290 nan 0.000 0.535 274 I N 1.076 121.637 120.570 -0.015 0.000 2.517 274 I HA 0.180 4.353 4.170 0.004 0.000 0.285 274 I C -0.012 176.085 176.117 -0.034 0.000 1.106 274 I CA -0.195 61.083 61.300 -0.037 0.000 1.402 274 I CB 1.082 39.058 38.000 -0.040 0.000 1.399 274 I HN -0.148 nan 8.210 nan 0.000 0.535 275 K N 4.351 124.727 120.400 -0.040 0.000 2.123 275 K HA 0.406 4.729 4.320 0.004 0.000 0.259 275 K C 0.191 176.765 176.600 -0.044 0.000 0.960 275 K CA -0.404 55.859 56.287 -0.038 0.000 0.872 275 K CB 2.171 34.648 32.500 -0.037 0.000 1.079 275 K HN 0.315 nan 8.250 nan 0.000 0.440 276 V N 2.731 122.621 119.914 -0.040 0.000 3.562 276 V HA 0.073 4.196 4.120 0.004 0.000 0.270 276 V C 1.606 177.672 176.094 -0.047 0.000 1.418 276 V CA 0.412 62.686 62.300 -0.044 0.000 1.033 276 V CB -0.071 31.734 31.823 -0.030 0.000 0.820 276 V HN 0.718 nan 8.190 nan 0.000 0.441 277 R N 0.160 120.636 120.500 -0.040 0.000 2.196 277 R HA -0.291 4.052 4.340 0.004 0.000 0.244 277 R C 2.116 178.390 176.300 -0.043 0.000 1.121 277 R CA 2.575 58.653 56.100 -0.037 0.000 0.930 277 R CB -0.357 29.923 30.300 -0.032 0.000 0.890 277 R HN 0.467 nan 8.270 nan 0.000 0.435 278 Q N 0.149 119.918 119.800 -0.052 0.000 2.364 278 Q HA -0.090 4.252 4.340 0.004 0.000 0.207 278 Q C 2.165 178.120 176.000 -0.076 0.000 0.970 278 Q CA 0.977 56.744 55.803 -0.059 0.000 0.888 278 Q CB 0.028 28.730 28.738 -0.062 0.000 0.951 278 Q HN 0.446 nan 8.270 nan 0.000 0.469 279 L N -1.082 120.089 121.223 -0.087 0.000 2.240 279 L HA -0.099 4.243 4.340 0.004 0.000 0.211 279 L C 2.246 179.072 176.870 -0.074 0.000 1.106 279 L CA 0.435 55.210 54.840 -0.108 0.000 0.793 279 L CB -0.062 41.920 42.059 -0.128 0.000 0.927 279 L HN 0.179 nan 8.230 nan 0.000 0.446 280 C N -0.734 118.535 119.300 -0.053 0.000 2.468 280 C HA -0.076 4.387 4.460 0.004 0.000 0.277 280 C C 2.689 177.660 174.990 -0.031 0.000 1.400 280 C CA 0.283 59.281 59.018 -0.034 0.000 1.770 280 C CB -0.488 27.237 27.740 -0.026 0.000 1.905 280 C HN 0.393 nan 8.230 nan 0.000 0.519 281 K N 0.673 121.051 120.400 -0.036 0.000 2.217 281 K HA 0.033 4.355 4.320 0.004 0.000 0.202 281 K C 1.653 178.235 176.600 -0.030 0.000 1.051 281 K CA 0.872 57.140 56.287 -0.030 0.000 0.952 281 K CB -0.045 32.435 32.500 -0.033 0.000 0.736 281 K HN 0.482 nan 8.250 nan 0.000 0.453 282 L N 0.669 121.869 121.223 -0.039 0.000 2.291 282 L HA -0.035 4.308 4.340 0.004 0.000 0.214 282 L C 0.593 177.451 176.870 -0.020 0.000 1.120 282 L CA 0.463 55.282 54.840 -0.034 0.000 0.799 282 L CB 0.031 42.059 42.059 -0.053 0.000 0.925 282 L HN 0.085 nan 8.230 nan 0.000 0.446 283 L N 0.955 122.167 121.223 -0.019 0.000 2.475 283 L HA 0.313 4.656 4.340 0.004 0.000 0.253 283 L C 0.097 176.962 176.870 -0.008 0.000 1.137 283 L CA 0.060 54.894 54.840 -0.009 0.000 1.058 283 L CB 0.177 42.231 42.059 -0.008 0.000 1.382 283 L HN 0.069 nan 8.230 nan 0.000 0.416 284 R N 1.893 122.390 120.500 -0.006 0.000 2.409 284 R HA 0.679 5.022 4.340 0.004 0.000 0.313 284 R C -0.156 176.143 176.300 -0.002 0.000 0.953 284 R CA -0.133 55.964 56.100 -0.005 0.000 0.849 284 R CB 1.746 32.042 30.300 -0.008 0.000 1.171 284 R HN 0.550 nan 8.270 nan 0.000 0.458 285 G N 1.637 110.437 108.800 -0.001 0.000 2.692 285 G HA2 -0.247 3.716 3.960 0.004 0.000 0.686 285 G HA3 -0.247 3.716 3.960 0.004 0.000 0.686 285 G C -0.341 174.561 174.900 0.002 0.000 1.243 285 G CA -0.402 44.699 45.100 0.001 0.000 0.782 285 G HN 0.637 nan 8.290 nan 0.000 0.625 286 T N 0.205 114.761 114.554 0.003 0.000 2.848 286 T HA 0.522 4.874 4.350 0.004 0.000 0.283 286 T C 0.429 175.132 174.700 0.005 0.000 0.919 286 T CA -0.172 61.931 62.100 0.004 0.000 1.071 286 T CB 0.485 69.356 68.868 0.004 0.000 0.912 286 T HN 0.590 nan 8.240 nan 0.000 0.570 287 K N 2.384 122.788 120.400 0.006 0.000 2.087 287 K HA 0.676 4.998 4.320 0.004 0.000 0.255 287 K C 0.358 176.963 176.600 0.008 0.000 0.988 287 K CA -0.799 55.493 56.287 0.008 0.000 0.915 287 K CB 1.485 33.992 32.500 0.010 0.000 1.043 287 K HN 0.727 nan 8.250 nan 0.000 0.457 288 A N 1.838 124.663 122.820 0.008 0.000 2.388 288 A HA 0.135 4.458 4.320 0.004 0.000 0.257 288 A C 1.145 178.734 177.584 0.010 0.000 1.095 288 A CA -0.383 51.659 52.037 0.007 0.000 0.791 288 A CB 0.128 19.132 19.000 0.006 0.000 1.029 288 A HN 0.566 nan 8.150 nan 0.000 0.489 289 L N 2.111 123.339 121.223 0.008 0.000 2.189 289 L HA -0.130 4.212 4.340 0.004 0.000 0.214 289 L C 2.580 179.457 176.870 0.012 0.000 1.097 289 L CA 2.759 57.605 54.840 0.010 0.000 0.764 289 L CB -0.974 41.089 42.059 0.006 0.000 0.900 289 L HN 0.930 nan 8.230 nan 0.000 0.436 290 T N -4.419 110.140 114.554 0.007 0.000 3.145 290 T HA 0.087 4.439 4.350 0.004 0.000 0.255 290 T C 0.646 175.351 174.700 0.009 0.000 1.039 290 T CA -0.420 61.683 62.100 0.005 0.000 0.928 290 T CB -0.200 68.666 68.868 -0.002 0.000 1.029 290 T HN 0.262 nan 8.240 nan 0.000 0.554 291 E N 1.889 122.098 120.200 0.015 0.000 2.259 291 E HA 0.293 4.645 4.350 0.004 0.000 0.281 291 E C -0.645 175.971 176.600 0.028 0.000 1.037 291 E CA -0.524 55.886 56.400 0.017 0.000 0.854 291 E CB 1.115 30.824 29.700 0.016 0.000 1.051 291 E HN 0.176 nan 8.360 nan 0.000 0.409 292 V N 7.040 126.970 119.914 0.027 0.000 2.421 292 V HA 0.099 4.221 4.120 0.004 0.000 0.271 292 V C 0.476 176.601 176.094 0.052 0.000 1.031 292 V CA 0.203 62.528 62.300 0.042 0.000 1.032 292 V CB -0.142 31.699 31.823 0.030 0.000 1.009 292 V HN 0.554 nan 8.190 nan 0.000 0.477 293 I N 8.434 129.049 120.570 0.076 0.000 2.312 293 I HA 0.361 4.533 4.170 0.004 0.000 0.290 293 I C -1.865 174.302 176.117 0.084 0.000 1.008 293 I CA -1.811 59.528 61.300 0.065 0.000 1.226 293 I CB 1.961 39.991 38.000 0.049 0.000 1.371 293 I HN 0.452 nan 8.210 nan 0.000 0.468 294 P HA 0.217 nan 4.420 nan 0.000 0.277 294 P C -0.835 176.483 177.300 0.029 0.000 1.240 294 P CA -0.576 62.563 63.100 0.065 0.000 0.798 294 P CB 1.244 32.971 31.700 0.044 0.000 0.979 295 L N 2.048 123.282 121.223 0.019 0.000 2.349 295 L HA 0.265 4.607 4.340 0.004 0.000 0.275 295 L C 1.464 178.313 176.870 -0.035 0.000 1.115 295 L CA 0.432 55.245 54.840 -0.045 0.000 0.820 295 L CB 0.348 42.352 42.059 -0.091 0.000 1.135 295 L HN 0.515 nan 8.230 nan 0.000 0.445 296 T N -1.118 113.405 114.554 -0.051 0.000 2.816 296 T HA 0.209 4.562 4.350 0.004 0.000 0.282 296 T C 1.024 175.700 174.700 -0.041 0.000 0.993 296 T CA -0.457 61.620 62.100 -0.038 0.000 0.994 296 T CB 0.750 69.595 68.868 -0.038 0.000 1.025 296 T HN 0.624 nan 8.240 nan 0.000 0.529 297 E N 0.485 120.667 120.200 -0.030 0.000 2.058 297 E HA -0.179 4.173 4.350 0.004 0.000 0.194 297 E C 1.944 178.523 176.600 -0.035 0.000 0.997 297 E CA 1.867 58.251 56.400 -0.027 0.000 0.801 297 E CB -0.135 29.553 29.700 -0.019 0.000 0.746 297 E HN 0.851 nan 8.360 nan 0.000 0.450 298 E N -0.313 119.864 120.200 -0.038 0.000 2.216 298 E HA -0.009 4.343 4.350 0.004 0.000 0.192 298 E C 1.759 178.322 176.600 -0.061 0.000 0.988 298 E CA 0.835 57.209 56.400 -0.043 0.000 0.834 298 E CB -0.063 29.615 29.700 -0.038 0.000 0.772 298 E HN 0.328 nan 8.360 nan 0.000 0.479 299 A N 1.326 124.102 122.820 -0.075 0.000 1.930 299 A HA -0.170 4.152 4.320 0.004 0.000 0.217 299 A C 2.032 179.538 177.584 -0.130 0.000 1.175 299 A CA 1.096 53.067 52.037 -0.110 0.000 0.627 299 A CB -0.209 18.716 19.000 -0.126 0.000 0.815 299 A HN 0.039 nan 8.150 nan 0.000 0.443 300 E N -0.589 119.549 120.200 -0.102 0.000 2.150 300 E HA -0.146 4.207 4.350 0.004 0.000 0.193 300 E C 1.912 178.470 176.600 -0.069 0.000 0.985 300 E CA 0.980 57.326 56.400 -0.089 0.000 0.814 300 E CB -0.235 29.435 29.700 -0.051 0.000 0.752 300 E HN 0.503 nan 8.360 nan 0.000 0.466 301 L N 1.395 122.583 121.223 -0.058 0.000 2.109 301 L HA -0.087 4.255 4.340 0.004 0.000 0.207 301 L C 2.131 178.967 176.870 -0.056 0.000 1.086 301 L CA 1.758 56.570 54.840 -0.046 0.000 0.760 301 L CB -0.300 41.737 42.059 -0.037 0.000 0.910 301 L HN 0.023 nan 8.230 nan 0.000 0.437 302 E N -0.806 119.351 120.200 -0.071 0.000 2.208 302 E HA -0.181 4.171 4.350 0.004 0.000 0.193 302 E C 2.218 178.762 176.600 -0.093 0.000 0.988 302 E CA 0.585 56.939 56.400 -0.077 0.000 0.828 302 E CB -0.017 29.634 29.700 -0.082 0.000 0.763 302 E HN 0.564 nan 8.360 nan 0.000 0.478 303 L N 0.426 121.579 121.223 -0.116 0.000 1.948 303 L HA -0.170 4.172 4.340 0.004 0.000 0.212 303 L C 2.451 179.274 176.870 -0.079 0.000 1.074 303 L CA 1.706 56.466 54.840 -0.133 0.000 0.753 303 L CB -0.544 41.410 42.059 -0.176 0.000 0.888 303 L HN 0.190 nan 8.230 nan 0.000 0.432 304 A N -0.871 121.915 122.820 -0.056 0.000 2.019 304 A HA -0.272 4.050 4.320 0.004 0.000 0.219 304 A C 2.125 179.685 177.584 -0.039 0.000 1.164 304 A CA 1.838 53.856 52.037 -0.033 0.000 0.644 304 A CB -0.546 18.443 19.000 -0.019 0.000 0.805 304 A HN 0.637 nan 8.150 nan 0.000 0.449 305 E N -0.300 119.872 120.200 -0.047 0.000 2.152 305 E HA -0.148 4.204 4.350 0.004 0.000 0.192 305 E C 1.554 178.115 176.600 -0.064 0.000 0.983 305 E CA 0.829 57.201 56.400 -0.047 0.000 0.818 305 E CB -0.045 29.629 29.700 -0.043 0.000 0.758 305 E HN 0.561 nan 8.360 nan 0.000 0.467 306 N N 0.587 119.241 118.700 -0.076 0.000 2.216 306 N HA -0.089 4.653 4.740 0.004 0.000 0.183 306 N C 1.703 177.141 175.510 -0.119 0.000 1.017 306 N CA 0.666 53.657 53.050 -0.099 0.000 0.861 306 N CB -0.176 38.257 38.487 -0.091 0.000 0.986 306 N HN 0.114 nan 8.380 nan 0.000 0.428 307 R N 0.949 121.399 120.500 -0.083 0.000 2.152 307 R HA -0.029 4.314 4.340 0.004 0.000 0.232 307 R C 1.552 177.806 176.300 -0.076 0.000 1.117 307 R CA 0.798 56.857 56.100 -0.068 0.000 0.981 307 R CB 0.132 30.415 30.300 -0.028 0.000 0.870 307 R HN 0.234 nan 8.270 nan 0.000 0.451 308 E N 0.442 120.600 120.200 -0.070 0.000 2.106 308 E HA -0.146 4.207 4.350 0.004 0.000 0.192 308 E C 1.909 178.458 176.600 -0.085 0.000 0.984 308 E CA 1.037 57.404 56.400 -0.055 0.000 0.806 308 E CB 0.004 29.683 29.700 -0.035 0.000 0.750 308 E HN 0.395 nan 8.360 nan 0.000 0.458 309 I N 0.501 120.982 120.570 -0.149 0.000 2.676 309 I HA -0.180 3.992 4.170 0.004 0.000 0.259 309 I C 2.023 177.857 176.117 -0.472 0.000 1.194 309 I CA 0.574 61.730 61.300 -0.240 0.000 1.473 309 I CB -0.085 37.766 38.000 -0.248 0.000 1.096 309 I HN -0.025 nan 8.210 nan 0.000 0.443 310 L N 0.208 121.183 121.223 -0.414 0.000 2.558 310 L HA 0.038 4.380 4.340 0.004 0.000 0.225 310 L C 2.290 179.096 176.870 -0.107 0.000 1.128 310 L CA 0.492 55.099 54.840 -0.389 0.000 0.868 310 L CB -0.303 41.602 42.059 -0.256 0.000 1.006 310 L HN 0.121 nan 8.230 nan 0.000 0.454 311 K N 0.201 120.560 120.400 -0.069 0.000 2.166 311 K HA -0.005 4.317 4.320 0.004 0.000 0.201 311 K C 0.386 177.012 176.600 0.044 0.000 1.052 311 K CA 0.475 56.764 56.287 0.004 0.000 0.969 311 K CB 0.440 32.942 32.500 0.002 0.000 0.761 311 K HN -0.015 nan 8.250 nan 0.000 0.459 312 E N 1.878 122.105 120.200 0.044 0.000 2.109 312 E HA 0.147 4.500 4.350 0.004 0.000 0.278 312 E C -2.479 174.198 176.600 0.129 0.000 0.954 312 E CA -2.870 53.586 56.400 0.093 0.000 0.779 312 E CB 1.082 30.848 29.700 0.109 0.000 1.093 312 E HN -0.008 nan 8.360 nan 0.000 0.401 313 P HA -0.092 nan 4.420 nan 0.000 0.269 313 P C -0.119 177.143 177.300 -0.063 0.000 1.217 313 P CA -0.322 62.861 63.100 0.138 0.000 0.783 313 P CB 0.693 32.458 31.700 0.109 0.000 0.898 314 V N 3.132 122.934 119.914 -0.187 0.000 2.557 314 V HA -0.056 4.066 4.120 0.004 0.000 0.301 314 V C 0.181 176.148 176.094 -0.212 0.000 1.026 314 V CA 0.326 62.404 62.300 -0.369 0.000 1.137 314 V CB -1.263 30.244 31.823 -0.527 0.000 0.917 314 V HN 0.469 nan 8.190 nan 0.000 0.484 315 H N 4.951 123.995 119.070 -0.043 0.000 2.511 315 H HA 0.588 5.146 4.556 0.004 0.000 0.346 315 H C 1.069 176.344 175.328 -0.088 0.000 1.128 315 H CA -0.077 55.952 56.048 -0.032 0.000 1.342 315 H CB 1.280 31.050 29.762 0.014 0.000 1.470 315 H HN 1.099 nan 8.280 nan 0.000 0.546 316 G N 1.353 110.158 108.800 0.009 0.000 2.270 316 G HA2 -0.194 3.769 3.960 0.004 0.000 0.224 316 G HA3 -0.194 3.769 3.960 0.004 0.000 0.224 316 G C -0.347 174.113 174.900 -0.733 0.000 1.079 316 G CA -0.010 44.957 45.100 -0.221 0.000 0.807 316 G HN 0.740 nan 8.290 nan 0.000 0.492 317 V N -1.269 118.324 119.914 -0.536 0.000 2.266 317 V HA 0.776 4.899 4.120 0.004 0.000 0.271 317 V C -0.252 175.663 176.094 -0.298 0.000 1.032 317 V CA -1.663 60.357 62.300 -0.467 0.000 0.806 317 V CB -0.381 31.344 31.823 -0.164 0.000 1.052 317 V HN 0.779 nan 8.190 nan 0.000 0.449 318 Y N 2.750 123.094 120.300 0.073 0.000 2.364 318 Y HA 0.727 5.280 4.550 0.004 0.000 0.340 318 Y C -0.382 175.569 175.900 0.085 0.000 0.975 318 Y CA -2.559 55.596 58.100 0.093 0.000 1.089 318 Y CB 0.692 39.186 38.460 0.056 0.000 1.192 318 Y HN 0.595 nan 8.280 nan 0.000 0.454 319 Y N 2.746 123.143 120.300 0.162 0.000 2.411 319 Y HA 0.295 4.847 4.550 0.004 0.000 0.333 319 Y C -0.331 175.599 175.900 0.049 0.000 1.186 319 Y CA -0.248 57.870 58.100 0.029 0.000 1.381 319 Y CB 0.755 39.255 38.460 0.067 0.000 1.273 319 Y HN 0.774 nan 8.280 nan 0.000 0.546 320 D N 8.153 128.117 120.400 -0.725 0.000 2.420 320 D HA 0.258 4.901 4.640 0.004 0.000 0.255 320 D C -2.086 173.717 176.300 -0.828 0.000 1.185 320 D CA -2.293 51.388 54.000 -0.530 0.000 0.904 320 D CB 1.461 42.102 40.800 -0.266 0.000 1.102 320 D HN 0.352 nan 8.370 nan 0.000 0.534 321 P HA -0.180 nan 4.420 nan 0.000 0.223 321 P C 0.948 178.122 177.300 -0.209 0.000 1.140 321 P CA 0.884 63.735 63.100 -0.414 0.000 0.783 321 P CB 0.280 31.938 31.700 -0.070 0.000 0.759 322 S N -2.159 113.413 115.700 -0.214 0.000 2.468 322 S HA 0.085 4.557 4.470 0.004 0.000 0.226 322 S C 1.070 175.588 174.600 -0.136 0.000 1.051 322 S CA -0.119 58.003 58.200 -0.130 0.000 0.943 322 S CB -0.326 62.808 63.200 -0.109 0.000 0.810 322 S HN 0.030 nan 8.310 nan 0.000 0.509 323 K N 2.204 122.488 120.400 -0.193 0.000 2.237 323 K HA 0.233 4.555 4.320 0.004 0.000 0.270 323 K C -0.707 175.791 176.600 -0.170 0.000 1.015 323 K CA -0.283 55.903 56.287 -0.168 0.000 0.949 323 K CB 0.312 32.707 32.500 -0.174 0.000 0.976 323 K HN 0.319 nan 8.250 nan 0.000 0.472 324 D N 1.591 121.914 120.400 -0.128 0.000 2.341 324 D HA 0.062 4.704 4.640 0.004 0.000 0.245 324 D C -0.348 175.841 176.300 -0.184 0.000 1.106 324 D CA -0.222 53.705 54.000 -0.122 0.000 0.905 324 D CB 0.903 41.643 40.800 -0.099 0.000 1.202 324 D HN 0.003 nan 8.370 nan 0.000 0.426 325 L N 3.054 124.156 121.223 -0.202 0.000 2.290 325 L HA 0.370 4.713 4.340 0.004 0.000 0.284 325 L C -0.184 176.445 176.870 -0.403 0.000 1.078 325 L CA -0.137 54.511 54.840 -0.320 0.000 0.815 325 L CB 0.727 42.602 42.059 -0.306 0.000 1.162 325 L HN 0.259 nan 8.230 nan 0.000 0.435 326 I N 3.507 123.739 120.570 -0.564 0.000 2.569 326 I HA 0.713 4.886 4.170 0.004 0.000 0.296 326 I C -0.349 175.266 176.117 -0.837 0.000 1.028 326 I CA -0.434 60.448 61.300 -0.697 0.000 1.082 326 I CB 2.002 39.528 38.000 -0.789 0.000 1.264 326 I HN 0.682 nan 8.210 nan 0.000 0.429 327 A N 5.089 127.490 122.820 -0.698 0.000 2.381 327 A HA 0.721 5.043 4.320 0.004 0.000 0.299 327 A C -1.030 176.385 177.584 -0.282 0.000 1.049 327 A CA -0.557 51.143 52.037 -0.562 0.000 0.715 327 A CB 1.041 19.562 19.000 -0.798 0.000 1.222 327 A HN 0.709 nan 8.150 nan 0.000 0.428 328 E N 1.670 121.826 120.200 -0.073 0.000 2.183 328 E HA 0.607 4.960 4.350 0.004 0.000 0.271 328 E C -1.068 175.611 176.600 0.132 0.000 0.919 328 E CA -0.405 56.038 56.400 0.071 0.000 0.781 328 E CB 2.244 32.035 29.700 0.152 0.000 1.140 328 E HN 0.624 nan 8.360 nan 0.000 0.402 329 I N 2.046 122.727 120.570 0.186 0.000 2.562 329 I HA 0.273 4.446 4.170 0.004 0.000 0.301 329 I C -0.577 175.689 176.117 0.249 0.000 1.003 329 I CA -0.890 60.567 61.300 0.262 0.000 1.127 329 I CB 1.766 39.954 38.000 0.313 0.000 1.304 329 I HN 0.336 nan 8.210 nan 0.000 0.446 330 Q N 4.077 124.034 119.800 0.262 0.000 2.321 330 Q HA 0.329 4.671 4.340 0.004 0.000 0.270 330 Q C -0.833 175.218 176.000 0.085 0.000 1.032 330 Q CA -0.740 55.170 55.803 0.178 0.000 0.784 330 Q CB 2.416 31.253 28.738 0.166 0.000 1.264 330 Q HN 0.320 nan 8.270 nan 0.000 0.448 331 K N 2.261 122.585 120.400 -0.126 0.000 2.316 331 K HA 0.098 4.421 4.320 0.004 0.000 0.289 331 K C 0.012 176.345 176.600 -0.444 0.000 1.070 331 K CA -0.004 55.864 56.287 -0.699 0.000 0.928 331 K CB 0.704 32.770 32.500 -0.723 0.000 1.039 331 K HN 0.587 nan 8.250 nan 0.000 0.480 332 Q N 2.537 122.051 119.800 -0.476 0.000 2.356 332 Q HA 0.127 4.470 4.340 0.004 0.000 0.205 332 Q C 0.559 176.415 176.000 -0.240 0.000 0.901 332 Q CA 0.554 56.209 55.803 -0.247 0.000 0.938 332 Q CB 0.830 29.493 28.738 -0.125 0.000 1.081 332 Q HN 1.002 nan 8.270 nan 0.000 0.517 333 G N 1.488 110.078 108.800 -0.350 0.000 2.733 333 G HA2 -0.275 3.688 3.960 0.004 0.000 0.686 333 G HA3 -0.275 3.688 3.960 0.004 0.000 0.686 333 G C -0.458 174.363 174.900 -0.132 0.000 1.373 333 G CA -0.172 44.799 45.100 -0.215 0.000 0.838 333 G HN 0.257 nan 8.290 nan 0.000 0.588 334 Q N -1.659 118.101 119.800 -0.067 0.000 2.494 334 Q HA -0.042 4.301 4.340 0.004 0.000 0.266 334 Q C 1.931 177.940 176.000 0.016 0.000 1.053 334 Q CA 2.678 58.470 55.803 -0.019 0.000 1.029 334 Q CB -1.687 27.038 28.738 -0.022 0.000 1.423 334 Q HN 2.849 nan 8.270 nan 0.000 0.516 335 G N -1.765 107.063 108.800 0.047 0.000 2.176 335 G HA2 -0.346 3.617 3.960 0.004 0.000 0.253 335 G HA3 -0.346 3.617 3.960 0.004 0.000 0.253 335 G C -0.033 175.009 174.900 0.235 0.000 0.979 335 G CA 0.284 45.494 45.100 0.183 0.000 0.641 335 G HN 0.278 nan 8.290 nan 0.000 0.530 336 Q N -0.821 119.001 119.800 0.036 0.000 2.243 336 Q HA 0.661 5.004 4.340 0.004 0.000 0.252 336 Q C -0.881 175.065 176.000 -0.090 0.000 0.909 336 Q CA -0.095 55.752 55.803 0.073 0.000 0.922 336 Q CB 0.681 29.426 28.738 0.013 0.000 1.215 336 Q HN 0.386 nan 8.270 nan 0.000 0.427 337 W N 1.211 122.638 121.300 0.212 0.000 2.968 337 W HA 0.391 5.053 4.660 0.004 0.000 0.337 337 W C -0.641 176.029 176.519 0.252 0.000 1.060 337 W CA -0.731 56.761 57.345 0.245 0.000 1.240 337 W CB 1.311 30.971 29.460 0.333 0.000 1.370 337 W HN 0.538 nan 8.180 nan 0.000 0.459 338 T N 0.059 114.812 114.554 0.331 0.000 2.929 338 T HA 0.799 5.152 4.350 0.004 0.000 0.284 338 T C -0.896 173.919 174.700 0.192 0.000 1.014 338 T CA -0.522 61.690 62.100 0.186 0.000 1.051 338 T CB 1.493 70.386 68.868 0.041 0.000 1.028 338 T HN 0.367 nan 8.240 nan 0.000 0.485 339 Y N -0.415 119.898 120.300 0.021 0.000 2.576 339 Y HA 0.837 5.389 4.550 0.004 0.000 0.346 339 Y C -1.072 174.764 175.900 -0.106 0.000 1.018 339 Y CA -1.478 56.610 58.100 -0.020 0.000 1.050 339 Y CB 1.649 40.133 38.460 0.040 0.000 1.280 339 Y HN 0.606 nan 8.280 nan 0.000 0.474 340 Q N 2.085 121.938 119.800 0.089 0.000 2.309 340 Q HA 0.654 4.997 4.340 0.004 0.000 0.273 340 Q C -1.722 174.324 176.000 0.077 0.000 1.040 340 Q CA -0.455 55.376 55.803 0.046 0.000 0.834 340 Q CB 3.222 31.965 28.738 0.008 0.000 1.345 340 Q HN 0.771 nan 8.270 nan 0.000 0.414 341 I N 3.232 123.840 120.570 0.062 0.000 2.436 341 I HA 0.623 4.796 4.170 0.004 0.000 0.289 341 I C -1.026 175.027 176.117 -0.106 0.000 1.010 341 I CA -0.980 60.234 61.300 -0.144 0.000 1.098 341 I CB 0.876 38.809 38.000 -0.111 0.000 1.266 341 I HN 0.638 nan 8.210 nan 0.000 0.434 342 Y N 2.864 123.047 120.300 -0.194 0.000 2.728 342 Y HA 0.554 5.107 4.550 0.004 0.000 0.330 342 Y C -0.119 175.650 175.900 -0.218 0.000 1.234 342 Y CA -0.879 57.108 58.100 -0.189 0.000 1.070 342 Y CB 1.077 39.448 38.460 -0.149 0.000 1.300 342 Y HN 0.422 nan 8.280 nan 0.000 0.467 343 Q N -0.181 119.646 119.800 0.046 0.000 2.534 343 Q HA 0.175 4.518 4.340 0.004 0.000 0.252 343 Q C -0.901 175.138 176.000 0.066 0.000 0.850 343 Q CA 0.350 56.125 55.803 -0.046 0.000 0.974 343 Q CB 1.244 29.910 28.738 -0.120 0.000 1.205 343 Q HN 0.814 nan 8.270 nan 0.000 0.593 344 E N 2.213 122.459 120.200 0.076 0.000 2.210 344 E HA 0.402 4.754 4.350 0.004 0.000 0.266 344 E C -2.672 173.850 176.600 -0.130 0.000 0.883 344 E CA -2.405 53.988 56.400 -0.013 0.000 0.761 344 E CB 1.667 31.343 29.700 -0.040 0.000 1.156 344 E HN -0.148 nan 8.360 nan 0.000 0.412 345 P HA -0.182 nan 4.420 nan 0.000 0.266 345 P C -0.071 176.769 177.300 -0.765 0.000 1.180 345 P CA 0.376 62.924 63.100 -0.920 0.000 0.765 345 P CB 0.080 31.171 31.700 -1.016 0.000 0.806 346 F N -1.302 118.353 119.950 -0.492 0.000 2.732 346 F HA -0.234 4.295 4.527 0.004 0.000 0.443 346 F C 0.883 176.519 175.800 -0.273 0.000 0.572 346 F CA 1.119 58.904 58.000 -0.358 0.000 1.050 346 F CB -1.933 36.842 39.000 -0.375 0.000 1.665 346 F HN 0.377 nan 8.300 nan 0.000 0.278 347 K N 1.924 122.253 120.400 -0.118 0.000 2.360 347 K HA 0.275 4.598 4.320 0.004 0.000 0.235 347 K C -0.194 176.380 176.600 -0.044 0.000 1.077 347 K CA -0.429 55.796 56.287 -0.103 0.000 1.035 347 K CB 0.367 32.798 32.500 -0.115 0.000 1.623 347 K HN 0.024 nan 8.250 nan 0.000 0.462 348 N N 2.402 121.093 118.700 -0.015 0.000 2.488 348 N HA 0.118 4.860 4.740 0.004 0.000 0.274 348 N C 1.138 176.676 175.510 0.046 0.000 1.111 348 N CA -0.095 52.992 53.050 0.063 0.000 0.974 348 N CB 1.247 39.785 38.487 0.086 0.000 1.089 348 N HN 0.313 nan 8.380 nan 0.000 0.465 349 L N 1.115 122.375 121.223 0.062 0.000 2.249 349 L HA 0.152 4.495 4.340 0.004 0.000 0.207 349 L C 0.944 177.962 176.870 0.247 0.000 1.090 349 L CA 0.874 55.787 54.840 0.122 0.000 0.802 349 L CB 0.091 42.156 42.059 0.011 0.000 0.947 349 L HN 0.447 nan 8.230 nan 0.000 0.453 350 K N -0.454 120.083 120.400 0.229 0.000 2.562 350 K HA 0.355 4.678 4.320 0.004 0.000 0.267 350 K C -1.288 175.406 176.600 0.157 0.000 0.938 350 K CA -0.392 56.044 56.287 0.249 0.000 0.840 350 K CB 2.033 34.778 32.500 0.408 0.000 1.390 350 K HN -0.047 nan 8.250 nan 0.000 0.428 351 T N -0.886 113.705 114.554 0.062 0.000 2.901 351 T HA 0.929 5.282 4.350 0.004 0.000 0.293 351 T C -0.130 174.364 174.700 -0.343 0.000 1.084 351 T CA -0.522 61.509 62.100 -0.115 0.000 1.008 351 T CB 2.052 70.907 68.868 -0.022 0.000 1.170 351 T HN 0.778 nan 8.240 nan 0.000 0.509 352 G N 0.503 108.848 108.800 -0.759 0.000 2.368 352 G HA2 0.496 4.458 3.960 0.004 0.000 0.293 352 G HA3 0.496 4.458 3.960 0.004 0.000 0.293 352 G C -1.761 172.712 174.900 -0.713 0.000 1.467 352 G CA -1.013 43.599 45.100 -0.814 0.000 0.804 352 G HN 0.807 nan 8.290 nan 0.000 0.535 353 K N -1.189 119.102 120.400 -0.182 0.000 2.177 353 K HA 0.676 4.999 4.320 0.004 0.000 0.238 353 K C -1.592 175.230 176.600 0.370 0.000 1.015 353 K CA -0.859 55.487 56.287 0.098 0.000 0.922 353 K CB 1.683 34.244 32.500 0.100 0.000 1.127 353 K HN 0.521 nan 8.250 nan 0.000 0.469 354 Y N 0.231 120.691 120.300 0.267 0.000 2.278 354 Y HA 0.375 4.927 4.550 0.004 0.000 0.328 354 Y C -1.383 174.675 175.900 0.263 0.000 1.166 354 Y CA -0.638 57.632 58.100 0.283 0.000 1.211 354 Y CB 0.733 39.391 38.460 0.329 0.000 1.167 354 Y HN 0.657 nan 8.280 nan 0.000 0.434 355 A N 5.636 128.232 122.820 -0.374 0.000 2.286 355 A HA 0.594 4.917 4.320 0.004 0.000 0.286 355 A C -0.226 177.132 177.584 -0.376 0.000 1.097 355 A CA -0.858 51.036 52.037 -0.239 0.000 0.821 355 A CB 0.545 19.474 19.000 -0.117 0.000 1.076 355 A HN 0.813 nan 8.150 nan 0.000 0.490 356 R N 2.149 122.577 120.500 -0.119 0.000 2.449 356 R HA 0.186 4.528 4.340 0.004 0.000 0.296 356 R C -0.387 175.868 176.300 -0.074 0.000 1.047 356 R CA -0.138 55.931 56.100 -0.051 0.000 1.018 356 R CB 0.129 30.447 30.300 0.030 0.000 0.962 356 R HN 0.705 nan 8.270 nan 0.000 0.428 357 M N 4.354 123.918 119.600 -0.060 0.000 2.233 357 M HA 0.150 4.633 4.480 0.004 0.000 0.350 357 M C 0.302 176.598 176.300 -0.006 0.000 1.176 357 M CA 0.154 55.435 55.300 -0.032 0.000 1.150 357 M CB 0.863 33.460 32.600 -0.005 0.000 1.530 357 M HN 0.483 nan 8.290 nan 0.000 0.459 358 R N 0.846 121.347 120.500 0.002 0.000 2.401 358 R HA 0.350 4.693 4.340 0.004 0.000 0.299 358 R C 1.103 177.414 176.300 0.018 0.000 1.064 358 R CA 0.662 56.770 56.100 0.012 0.000 1.000 358 R CB -0.005 30.304 30.300 0.015 0.000 0.973 358 R HN 1.053 nan 8.270 nan 0.000 0.438 359 G N 1.216 110.029 108.800 0.023 0.000 2.232 359 G HA2 -0.272 3.690 3.960 0.004 0.000 0.226 359 G HA3 -0.272 3.690 3.960 0.004 0.000 0.226 359 G C 0.154 175.078 174.900 0.040 0.000 0.996 359 G CA -0.160 44.959 45.100 0.031 0.000 0.626 359 G HN 0.839 nan 8.290 nan 0.000 0.509 360 A N 1.749 124.580 122.820 0.018 0.000 2.304 360 A HA 0.675 4.998 4.320 0.004 0.000 0.301 360 A C 0.572 178.150 177.584 -0.009 0.000 1.132 360 A CA 0.081 52.105 52.037 -0.022 0.000 0.819 360 A CB 0.101 19.054 19.000 -0.077 0.000 1.094 360 A HN 1.060 nan 8.150 nan 0.000 0.492 361 H N 0.472 119.547 119.070 0.008 0.000 2.652 361 H HA 0.315 4.874 4.556 0.004 0.000 0.349 361 H C -0.027 175.297 175.328 -0.008 0.000 1.099 361 H CA 0.350 56.400 56.048 0.002 0.000 1.417 361 H CB 0.048 29.811 29.762 0.001 0.000 1.457 361 H HN 0.569 nan 8.280 nan 0.000 0.568 362 T N 1.714 116.320 114.554 0.088 0.000 2.761 362 T HA 0.052 4.405 4.350 0.004 0.000 0.287 362 T C 0.181 174.904 174.700 0.039 0.000 0.931 362 T CA -0.727 61.401 62.100 0.048 0.000 1.164 362 T CB -0.343 68.564 68.868 0.065 0.000 0.876 362 T HN 0.690 nan 8.240 nan 0.000 0.534 363 N N 2.473 121.155 118.700 -0.030 0.000 2.519 363 N HA 0.163 4.906 4.740 0.004 0.000 0.291 363 N C -0.048 175.427 175.510 -0.058 0.000 1.107 363 N CA -0.623 52.380 53.050 -0.079 0.000 0.904 363 N CB 1.904 40.269 38.487 -0.204 0.000 1.500 363 N HN 0.420 nan 8.380 nan 0.000 0.510 364 D N 2.081 122.518 120.400 0.062 0.000 2.311 364 D HA -0.073 4.569 4.640 0.004 0.000 0.212 364 D C 1.539 177.926 176.300 0.145 0.000 0.972 364 D CA 1.062 55.206 54.000 0.240 0.000 0.887 364 D CB 0.674 41.644 40.800 0.283 0.000 0.915 364 D HN 0.366 nan 8.370 nan 0.000 0.497 365 V N 0.339 120.243 119.914 -0.017 0.000 2.685 365 V HA -0.076 4.047 4.120 0.004 0.000 0.244 365 V C 2.370 178.314 176.094 -0.250 0.000 1.054 365 V CA 0.685 62.981 62.300 -0.006 0.000 1.076 365 V CB -0.136 31.763 31.823 0.127 0.000 0.725 365 V HN 0.063 nan 8.190 nan 0.000 0.467 366 K N 0.254 120.263 120.400 -0.652 0.000 2.057 366 K HA -0.217 4.105 4.320 0.004 0.000 0.207 366 K C 2.222 178.608 176.600 -0.356 0.000 1.049 366 K CA 1.675 57.474 56.287 -0.813 0.000 0.931 366 K CB -0.062 31.909 32.500 -0.881 0.000 0.714 366 K HN 0.511 nan 8.250 nan 0.000 0.440 367 Q N 0.470 120.091 119.800 -0.298 0.000 2.119 367 Q HA -0.129 4.213 4.340 0.004 0.000 0.201 367 Q C 2.248 177.788 176.000 -0.767 0.000 0.972 367 Q CA 1.057 56.648 55.803 -0.354 0.000 0.847 367 Q CB -0.025 28.636 28.738 -0.129 0.000 0.903 367 Q HN 0.368 nan 8.270 nan 0.000 0.433 368 L N 0.762 121.574 121.223 -0.684 0.000 2.005 368 L HA -0.176 4.167 4.340 0.004 0.000 0.207 368 L C 2.689 179.432 176.870 -0.212 0.000 1.072 368 L CA 1.961 56.439 54.840 -0.603 0.000 0.744 368 L CB -0.715 41.291 42.059 -0.089 0.000 0.895 368 L HN 0.436 nan 8.230 nan 0.000 0.433 369 T N -3.558 111.025 114.554 0.047 0.000 2.759 369 T HA -0.247 4.105 4.350 0.004 0.000 0.269 369 T C 1.577 176.289 174.700 0.021 0.000 1.042 369 T CA 1.473 63.715 62.100 0.236 0.000 1.140 369 T CB -0.392 68.671 68.868 0.325 0.000 0.864 369 T HN 0.382 nan 8.240 nan 0.000 0.455 370 E N 1.395 121.504 120.200 -0.152 0.000 2.051 370 E HA -0.003 4.349 4.350 0.004 0.000 0.192 370 E C 2.704 179.029 176.600 -0.458 0.000 0.991 370 E CA 1.024 57.295 56.400 -0.215 0.000 0.799 370 E CB -0.407 29.224 29.700 -0.116 0.000 0.748 370 E HN 0.673 nan 8.360 nan 0.000 0.449 371 A N 0.845 123.164 122.820 -0.836 0.000 1.883 371 A HA -0.179 4.144 4.320 0.004 0.000 0.217 371 A C 2.493 179.756 177.584 -0.535 0.000 1.186 371 A CA 1.360 52.705 52.037 -1.155 0.000 0.624 371 A CB -0.827 17.509 19.000 -1.106 0.000 0.822 371 A HN 0.132 nan 8.150 nan 0.000 0.444 372 V N -0.153 119.557 119.914 -0.340 0.000 2.252 372 V HA -0.383 3.740 4.120 0.004 0.000 0.249 372 V C 2.707 178.749 176.094 -0.086 0.000 1.056 372 V CA 2.525 64.649 62.300 -0.294 0.000 1.022 372 V CB -0.956 30.731 31.823 -0.227 0.000 0.641 372 V HN 0.677 nan 8.190 nan 0.000 0.445 373 Q N -0.833 118.936 119.800 -0.051 0.000 2.135 373 Q HA -0.224 4.118 4.340 0.004 0.000 0.204 373 Q C 2.474 178.516 176.000 0.071 0.000 0.981 373 Q CA 1.421 57.253 55.803 0.048 0.000 0.856 373 Q CB -0.192 28.404 28.738 -0.238 0.000 0.902 373 Q HN 0.417 nan 8.270 nan 0.000 0.425 374 K N 0.737 121.075 120.400 -0.103 0.000 2.002 374 K HA -0.116 4.206 4.320 0.004 0.000 0.209 374 K C 1.978 178.435 176.600 -0.239 0.000 1.048 374 K CA 1.212 57.416 56.287 -0.138 0.000 0.930 374 K CB -0.332 32.082 32.500 -0.143 0.000 0.714 374 K HN 0.239 nan 8.250 nan 0.000 0.438 375 I N 0.845 121.231 120.570 -0.307 0.000 2.335 375 I HA -0.262 3.910 4.170 0.004 0.000 0.251 375 I C 2.088 178.095 176.117 -0.183 0.000 1.129 375 I CA 1.293 62.355 61.300 -0.396 0.000 1.402 375 I CB -0.408 37.364 38.000 -0.381 0.000 1.069 375 I HN 0.128 nan 8.210 nan 0.000 0.424 376 T N -0.286 114.261 114.554 -0.012 0.000 2.812 376 T HA -0.125 4.228 4.350 0.004 0.000 0.264 376 T C 1.935 176.438 174.700 -0.328 0.000 1.042 376 T CA 1.893 63.917 62.100 -0.126 0.000 1.140 376 T CB -0.382 68.382 68.868 -0.173 0.000 0.870 376 T HN 0.365 nan 8.240 nan 0.000 0.445 377 T N 2.293 116.743 114.554 -0.174 0.000 2.746 377 T HA -0.086 4.266 4.350 0.004 0.000 0.267 377 T C 1.901 176.495 174.700 -0.178 0.000 1.039 377 T CA 1.107 63.168 62.100 -0.065 0.000 1.142 377 T CB -0.261 68.704 68.868 0.160 0.000 0.866 377 T HN 0.527 nan 8.240 nan 0.000 0.444 378 E N 0.887 120.891 120.200 -0.327 0.000 2.110 378 E HA -0.088 4.264 4.350 0.004 0.000 0.193 378 E C 2.444 178.837 176.600 -0.346 0.000 0.988 378 E CA 1.027 57.127 56.400 -0.500 0.000 0.804 378 E CB -0.169 29.087 29.700 -0.741 0.000 0.745 378 E HN 0.322 nan 8.360 nan 0.000 0.458 379 S N 0.197 115.748 115.700 -0.249 0.000 2.423 379 S HA -0.079 4.393 4.470 0.004 0.000 0.231 379 S C 1.883 176.347 174.600 -0.227 0.000 1.014 379 S CA 0.541 58.697 58.200 -0.072 0.000 0.965 379 S CB -0.032 63.160 63.200 -0.014 0.000 0.785 379 S HN 0.141 nan 8.310 nan 0.000 0.495 380 I N 0.473 120.794 120.570 -0.416 0.000 2.162 380 I HA -0.093 4.079 4.170 0.004 0.000 0.238 380 I C 2.238 178.112 176.117 -0.405 0.000 1.076 380 I CA 0.789 61.741 61.300 -0.581 0.000 1.353 380 I CB -0.366 37.122 38.000 -0.855 0.000 1.063 380 I HN 0.119 nan 8.210 nan 0.000 0.408 381 V N 1.127 120.844 119.914 -0.329 0.000 2.380 381 V HA -0.296 3.827 4.120 0.004 0.000 0.251 381 V C 2.187 178.188 176.094 -0.156 0.000 1.063 381 V CA 2.044 64.256 62.300 -0.146 0.000 1.055 381 V CB -0.448 31.444 31.823 0.115 0.000 0.657 381 V HN 0.346 nan 8.190 nan 0.000 0.455 382 I N -2.306 118.027 120.570 -0.395 0.000 2.494 382 I HA -0.091 4.082 4.170 0.004 0.000 0.250 382 I C 2.065 177.590 176.117 -0.986 0.000 1.112 382 I CA 1.191 62.034 61.300 -0.763 0.000 1.438 382 I CB -0.155 37.065 38.000 -1.300 0.000 1.111 382 I HN 0.350 nan 8.210 nan 0.000 0.431 383 W N -0.113 120.866 121.300 -0.534 0.000 2.873 383 W HA 0.384 5.047 4.660 0.004 0.000 0.282 383 W C 1.460 177.232 176.519 -1.245 0.000 1.118 383 W CA 0.708 57.492 57.345 -0.935 0.000 1.480 383 W CB -0.134 28.741 29.460 -0.974 0.000 0.954 383 W HN 0.253 nan 8.180 nan 0.000 0.591 384 G N 1.881 110.196 108.800 -0.809 0.000 2.136 384 G HA2 -0.276 3.686 3.960 0.004 0.000 0.242 384 G HA3 -0.276 3.686 3.960 0.004 0.000 0.242 384 G C 0.016 174.842 174.900 -0.123 0.000 0.989 384 G CA 0.552 45.352 45.100 -0.502 0.000 0.682 384 G HN 0.219 nan 8.290 nan 0.000 0.522 385 K N -0.433 119.850 120.400 -0.195 0.000 2.509 385 K HA 0.698 5.020 4.320 0.004 0.000 0.266 385 K C 0.041 176.509 176.600 -0.221 0.000 0.987 385 K CA -0.218 56.026 56.287 -0.072 0.000 0.868 385 K CB 1.697 34.238 32.500 0.069 0.000 1.421 385 K HN 0.263 nan 8.250 nan 0.000 0.444 386 T N -0.451 114.014 114.554 -0.148 0.000 2.895 386 T HA 0.582 4.935 4.350 0.004 0.000 0.283 386 T C -2.492 172.136 174.700 -0.120 0.000 1.014 386 T CA -1.808 60.186 62.100 -0.177 0.000 1.037 386 T CB 1.504 70.298 68.868 -0.123 0.000 1.006 386 T HN 0.255 nan 8.240 nan 0.000 0.468 387 P HA 0.384 nan 4.420 nan 0.000 0.283 387 P C -1.021 176.134 177.300 -0.242 0.000 1.271 387 P CA -0.918 61.983 63.100 -0.333 0.000 0.841 387 P CB 1.138 32.468 31.700 -0.616 0.000 1.122 388 K N 1.448 121.691 120.400 -0.261 0.000 2.227 388 K HA 0.330 4.652 4.320 0.004 0.000 0.280 388 K C -1.015 175.463 176.600 -0.204 0.000 1.041 388 K CA -0.447 55.767 56.287 -0.122 0.000 0.905 388 K CB 0.049 32.470 32.500 -0.132 0.000 1.068 388 K HN 0.270 nan 8.250 nan 0.000 0.470 389 F N 3.129 123.014 119.950 -0.108 0.000 2.408 389 F HA 0.296 4.825 4.527 0.004 0.000 0.344 389 F C 0.548 176.240 175.800 -0.179 0.000 1.112 389 F CA -0.506 57.419 58.000 -0.126 0.000 1.096 389 F CB 1.405 40.354 39.000 -0.085 0.000 1.129 389 F HN 0.240 nan 8.300 nan 0.000 0.486 390 K N 5.134 125.545 120.400 0.017 0.000 2.300 390 K HA 0.382 4.705 4.320 0.004 0.000 0.264 390 K C -0.893 175.700 176.600 -0.012 0.000 1.083 390 K CA -0.265 56.005 56.287 -0.030 0.000 0.958 390 K CB 0.610 33.114 32.500 0.007 0.000 1.318 390 K HN 0.526 nan 8.250 nan 0.000 0.448 391 L N 5.181 126.319 121.223 -0.142 0.000 2.331 391 L HA 0.215 4.558 4.340 0.004 0.000 0.278 391 L C -1.620 175.255 176.870 0.008 0.000 1.106 391 L CA -1.828 52.920 54.840 -0.154 0.000 0.824 391 L CB 0.705 42.453 42.059 -0.518 0.000 1.142 391 L HN 0.337 nan 8.230 nan 0.000 0.443 392 P HA 0.202 nan 4.420 nan 0.000 0.220 392 P C -0.552 176.847 177.300 0.165 0.000 1.806 392 P CA 0.402 63.590 63.100 0.146 0.000 0.976 392 P CB 0.305 32.119 31.700 0.190 0.000 1.952 393 I N -0.322 120.341 120.570 0.155 0.000 2.918 393 I HA 0.237 4.410 4.170 0.004 0.000 0.301 393 I C -1.054 175.126 176.117 0.104 0.000 1.312 393 I CA -1.163 60.231 61.300 0.157 0.000 1.007 393 I CB 2.928 41.045 38.000 0.194 0.000 1.281 393 I HN -0.123 nan 8.210 nan 0.000 0.440 394 Q N 4.807 124.624 119.800 0.028 0.000 2.327 394 Q HA 0.171 4.513 4.340 0.004 0.000 0.254 394 Q C 0.747 176.533 176.000 -0.356 0.000 0.952 394 Q CA -0.227 55.523 55.803 -0.087 0.000 0.884 394 Q CB 1.447 30.168 28.738 -0.029 0.000 1.224 394 Q HN 0.463 nan 8.270 nan 0.000 0.422 395 K N 1.990 122.001 120.400 -0.648 0.000 2.015 395 K HA -0.312 4.011 4.320 0.004 0.000 0.216 395 K C 1.207 177.470 176.600 -0.562 0.000 1.052 395 K CA 2.060 57.667 56.287 -1.134 0.000 0.937 395 K CB 0.159 32.237 32.500 -0.703 0.000 0.719 395 K HN 0.558 nan 8.250 nan 0.000 0.446 396 E N -0.058 119.966 120.200 -0.293 0.000 2.085 396 E HA -0.135 4.217 4.350 0.004 0.000 0.194 396 E C 1.937 178.434 176.600 -0.172 0.000 0.994 396 E CA 1.947 58.231 56.400 -0.194 0.000 0.801 396 E CB -0.441 29.178 29.700 -0.135 0.000 0.743 396 E HN 0.409 nan 8.360 nan 0.000 0.453 397 T N 0.228 114.735 114.554 -0.078 0.000 2.720 397 T HA -0.190 4.162 4.350 0.004 0.000 0.268 397 T C 1.373 176.172 174.700 0.166 0.000 1.037 397 T CA 1.316 63.465 62.100 0.081 0.000 1.144 397 T CB -0.347 68.642 68.868 0.202 0.000 0.864 397 T HN 0.413 nan 8.240 nan 0.000 0.444 398 W N 2.005 123.241 121.300 -0.106 0.000 2.444 398 W HA -0.017 4.645 4.660 0.004 0.000 0.308 398 W C 1.821 178.337 176.519 -0.005 0.000 1.183 398 W CA 0.854 58.170 57.345 -0.049 0.000 1.340 398 W CB -0.241 29.114 29.460 -0.175 0.000 1.138 398 W HN 0.331 nan 8.180 nan 0.000 0.510 399 E N -0.151 120.088 120.200 0.066 0.000 2.273 399 E HA -0.204 4.148 4.350 0.004 0.000 0.198 399 E C 1.941 178.368 176.600 -0.289 0.000 1.002 399 E CA 1.935 58.316 56.400 -0.032 0.000 0.828 399 E CB -0.150 29.497 29.700 -0.088 0.000 0.747 399 E HN 0.211 nan 8.360 nan 0.000 0.491 400 T N -0.696 113.616 114.554 -0.403 0.000 2.894 400 T HA -0.056 4.296 4.350 0.004 0.000 0.258 400 T C 0.872 175.064 174.700 -0.847 0.000 1.043 400 T CA 0.658 62.310 62.100 -0.748 0.000 1.141 400 T CB 0.061 68.233 68.868 -1.161 0.000 0.873 400 T HN 0.324 nan 8.240 nan 0.000 0.449 401 W N 0.464 121.672 121.300 -0.154 0.000 2.714 401 W HA 0.295 4.957 4.660 0.004 0.000 0.353 401 W C 1.549 177.896 176.519 -0.286 0.000 0.999 401 W CA -1.139 56.102 57.345 -0.173 0.000 1.629 401 W CB -0.443 29.055 29.460 0.063 0.000 1.106 401 W HN 0.417 nan 8.180 nan 0.000 0.545 402 W N 1.666 122.676 121.300 -0.483 0.000 2.374 402 W HA -0.166 4.496 4.660 0.004 0.000 0.288 402 W C 1.469 177.785 176.519 -0.339 0.000 1.218 402 W CA 2.050 58.976 57.345 -0.697 0.000 1.245 402 W CB -1.690 26.726 29.460 -1.741 0.000 1.126 402 W HN -0.126 nan 8.180 nan 0.000 0.545 403 T N -1.338 112.557 114.554 -1.097 0.000 3.163 403 T HA -0.086 4.266 4.350 0.004 0.000 0.260 403 T C 1.323 175.862 174.700 -0.269 0.000 1.156 403 T CA 1.092 62.724 62.100 -0.780 0.000 1.072 403 T CB -0.227 68.063 68.868 -0.963 0.000 0.937 403 T HN -0.002 nan 8.240 nan 0.000 0.528 404 E N 0.670 120.604 120.200 -0.444 0.000 2.299 404 E HA 0.064 4.416 4.350 0.004 0.000 0.193 404 E C 0.538 176.784 176.600 -0.590 0.000 0.998 404 E CA 0.745 56.812 56.400 -0.556 0.000 0.851 404 E CB -0.039 29.132 29.700 -0.882 0.000 0.795 404 E HN 0.791 nan 8.360 nan 0.000 0.492 405 Y N -2.094 118.281 120.300 0.125 0.000 2.481 405 Y HA 0.184 4.736 4.550 0.004 0.000 0.247 405 Y C 0.719 176.736 175.900 0.195 0.000 1.151 405 Y CA -1.045 57.127 58.100 0.120 0.000 1.238 405 Y CB -0.020 38.483 38.460 0.072 0.000 1.179 405 Y HN -0.005 nan 8.280 nan 0.000 0.524 406 W N 3.214 124.588 121.300 0.122 0.000 2.266 406 W HA 0.192 4.854 4.660 0.004 0.000 0.317 406 W C -0.060 176.517 176.519 0.096 0.000 1.310 406 W CA 0.457 57.913 57.345 0.185 0.000 1.207 406 W CB 0.912 30.568 29.460 0.326 0.000 1.199 406 W HN 0.214 nan 8.180 nan 0.000 0.544 407 Q N 3.304 122.919 119.800 -0.308 0.000 2.103 407 Q HA 0.224 4.566 4.340 0.004 0.000 0.219 407 Q C 0.157 175.880 176.000 -0.461 0.000 0.784 407 Q CA -0.265 55.379 55.803 -0.265 0.000 1.014 407 Q CB 1.380 30.003 28.738 -0.191 0.000 1.183 407 Q HN 0.360 nan 8.270 nan 0.000 0.469 408 A N 0.408 122.712 122.820 -0.860 0.000 2.269 408 A HA 0.425 4.748 4.320 0.004 0.000 0.319 408 A C 1.030 178.318 177.584 -0.494 0.000 1.110 408 A CA -0.123 51.328 52.037 -0.977 0.000 0.847 408 A CB 0.649 18.547 19.000 -1.837 0.000 1.161 408 A HN 0.202 nan 8.150 nan 0.000 0.497 409 T N -1.968 112.230 114.554 -0.594 0.000 3.065 409 T HA 0.138 4.490 4.350 0.004 0.000 0.252 409 T C 0.335 175.078 174.700 0.072 0.000 1.099 409 T CA 0.093 62.093 62.100 -0.167 0.000 1.063 409 T CB -0.303 68.516 68.868 -0.082 0.000 0.948 409 T HN 0.658 nan 8.240 nan 0.000 0.506 410 W N 0.396 121.940 121.300 0.406 0.000 2.736 410 W HA 0.769 5.431 4.660 0.004 0.000 0.355 410 W C -1.233 175.669 176.519 0.637 0.000 1.102 410 W CA -1.911 55.692 57.345 0.429 0.000 1.164 410 W CB 0.743 30.444 29.460 0.401 0.000 1.422 410 W HN -0.105 nan 8.180 nan 0.000 0.572 411 I N 2.976 124.040 120.570 0.823 0.000 2.512 411 I HA 0.225 4.398 4.170 0.004 0.000 0.287 411 I C -2.103 174.177 176.117 0.272 0.000 1.069 411 I CA -2.122 59.520 61.300 0.570 0.000 1.056 411 I CB 2.470 40.596 38.000 0.211 0.000 1.229 411 I HN -0.020 nan 8.210 nan 0.000 0.429 412 P HA 0.259 nan 4.420 nan 0.000 0.279 412 P C -0.923 176.198 177.300 -0.299 0.000 1.276 412 P CA -0.481 62.673 63.100 0.092 0.000 0.801 412 P CB 0.979 32.901 31.700 0.370 0.000 1.127 413 E N 0.215 120.333 120.200 -0.137 0.000 2.331 413 E HA 0.257 4.609 4.350 0.004 0.000 0.272 413 E C -0.601 175.927 176.600 -0.120 0.000 1.036 413 E CA 0.275 56.513 56.400 -0.271 0.000 0.864 413 E CB 0.483 30.114 29.700 -0.115 0.000 1.035 413 E HN 0.462 nan 8.360 nan 0.000 0.408 414 W N 0.712 121.901 121.300 -0.184 0.000 3.167 414 W HA 0.506 5.169 4.660 0.004 0.000 0.324 414 W C -0.824 175.350 176.519 -0.575 0.000 1.230 414 W CA -1.045 56.069 57.345 -0.384 0.000 1.184 414 W CB 0.244 29.326 29.460 -0.629 0.000 1.414 414 W HN 0.439 nan 8.180 nan 0.000 0.551 415 E N 0.580 120.540 120.200 -0.400 0.000 2.416 415 E HA 0.768 5.121 4.350 0.004 0.000 0.273 415 E C -1.719 174.373 176.600 -0.847 0.000 0.935 415 E CA -1.090 54.982 56.400 -0.547 0.000 0.784 415 E CB 2.454 32.047 29.700 -0.178 0.000 1.301 415 E HN 0.272 nan 8.360 nan 0.000 0.454 416 F N 0.396 120.322 119.950 -0.040 0.000 2.492 416 F HA 0.660 5.189 4.527 0.004 0.000 0.327 416 F C -0.308 175.481 175.800 -0.017 0.000 1.079 416 F CA -1.157 56.797 58.000 -0.075 0.000 0.967 416 F CB 2.124 41.068 39.000 -0.094 0.000 1.169 416 F HN 0.289 nan 8.300 nan 0.000 0.472 417 V N 2.357 122.365 119.914 0.157 0.000 2.888 417 V HA 0.554 4.677 4.120 0.004 0.000 0.309 417 V C -1.734 174.430 176.094 0.117 0.000 1.114 417 V CA -0.487 61.884 62.300 0.118 0.000 0.940 417 V CB 2.154 34.028 31.823 0.085 0.000 1.021 417 V HN 0.813 nan 8.190 nan 0.000 0.426 418 N N 3.275 122.037 118.700 0.103 0.000 2.479 418 N HA 0.738 5.481 4.740 0.004 0.000 0.261 418 N C -1.065 174.497 175.510 0.088 0.000 0.979 418 N CA 0.053 53.157 53.050 0.091 0.000 0.930 418 N CB 1.714 40.248 38.487 0.078 0.000 1.172 418 N HN 0.872 nan 8.380 nan 0.000 0.499 419 T N 1.538 116.146 114.554 0.090 0.000 3.335 419 T HA 0.447 4.800 4.350 0.004 0.000 0.321 419 T C -2.671 172.080 174.700 0.084 0.000 0.960 419 T CA -1.180 60.977 62.100 0.096 0.000 1.034 419 T CB 1.264 70.204 68.868 0.120 0.000 1.040 419 T HN 0.331 nan 8.240 nan 0.000 0.454 420 P HA 0.350 nan 4.420 nan 0.000 0.272 420 P C -2.557 174.760 177.300 0.028 0.000 1.223 420 P CA -1.254 61.870 63.100 0.041 0.000 0.784 420 P CB -0.037 31.682 31.700 0.032 0.000 0.923 421 P HA 0.177 nan 4.420 nan 0.000 0.273 421 P C 0.857 178.084 177.300 -0.121 0.000 1.428 421 P CA -0.128 62.921 63.100 -0.085 0.000 0.995 421 P CB 0.661 32.297 31.700 -0.106 0.000 1.286 422 L N 3.148 124.301 121.223 -0.117 0.000 2.068 422 L HA -0.028 4.315 4.340 0.004 0.000 0.204 422 L C 1.280 178.031 176.870 -0.199 0.000 1.076 422 L CA 1.164 55.945 54.840 -0.098 0.000 0.753 422 L CB -0.353 41.703 42.059 -0.005 0.000 0.910 422 L HN 0.177 nan 8.230 nan 0.000 0.439 423 V N -2.560 117.110 119.914 -0.406 0.000 2.260 423 V HA 0.278 4.401 4.120 0.004 0.000 0.262 423 V C 0.508 176.179 176.094 -0.705 0.000 1.163 423 V CA -0.976 61.009 62.300 -0.524 0.000 1.194 423 V CB 0.234 31.730 31.823 -0.545 0.000 1.339 423 V HN 0.218 nan 8.190 nan 0.000 0.492 424 K N 2.091 122.228 120.400 -0.439 0.000 3.222 424 K HA -0.226 4.097 4.320 0.004 0.000 0.255 424 K C 0.297 176.642 176.600 -0.424 0.000 0.837 424 K CA 0.663 56.744 56.287 -0.343 0.000 0.608 424 K CB -1.214 31.149 32.500 -0.230 0.000 1.474 424 K HN 0.906 nan 8.250 nan 0.000 0.476 425 L N -1.304 119.514 121.223 -0.675 0.000 3.212 425 L HA -0.268 4.075 4.340 0.004 0.000 0.540 425 L C 1.776 178.268 176.870 -0.630 0.000 1.001 425 L CA 0.532 54.949 54.840 -0.706 0.000 1.266 425 L CB -0.700 41.324 42.059 -0.058 0.000 1.138 425 L HN 0.359 nan 8.230 nan 0.000 0.581 426 W N 1.583 122.584 121.300 -0.499 0.000 2.240 426 W HA -0.309 4.354 4.660 0.004 0.000 0.297 426 W C 1.855 178.041 176.519 -0.554 0.000 1.239 426 W CA 1.970 58.958 57.345 -0.596 0.000 1.245 426 W CB -0.886 28.045 29.460 -0.882 0.000 1.129 426 W HN 0.703 nan 8.180 nan 0.000 0.543 427 Y N -0.469 119.934 120.300 0.171 0.000 2.365 427 Y HA -0.049 4.503 4.550 0.004 0.000 0.293 427 Y C 2.388 178.310 175.900 0.036 0.000 1.119 427 Y CA 0.789 58.956 58.100 0.113 0.000 1.203 427 Y CB -1.289 37.252 38.460 0.135 0.000 1.026 427 Y HN -0.005 nan 8.280 nan 0.000 0.549 428 Q N 0.021 119.861 119.800 0.066 0.000 1.852 428 Q HA -0.026 4.317 4.340 0.004 0.000 0.760 428 Q C -0.049 175.953 176.000 0.004 0.000 0.968 428 Q CA 0.276 56.089 55.803 0.018 0.000 0.775 428 Q CB -0.283 28.429 28.738 -0.044 0.000 3.102 428 Q HN 0.204 nan 8.270 nan 0.000 0.243 429 L N 0.000 121.207 121.223 -0.027 0.000 2.949 429 L HA 0.000 4.342 4.340 0.004 0.000 0.249 429 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 429 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502