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_D 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 0.000 174.655 174.600 0.091 0.000 1.055 3 S CA 0.000 58.256 58.200 0.093 0.000 1.107 3 S CB 0.000 63.254 63.200 0.090 0.000 0.593 4 P HA 0.248 nan 4.420 nan 0.000 0.258 4 P C -0.124 177.219 177.300 0.070 0.000 1.172 4 P CA 0.109 63.252 63.100 0.071 0.000 0.762 4 P CB 0.594 32.329 31.700 0.058 0.000 0.764 5 I N 1.147 121.761 120.570 0.073 0.000 1.715 5 I HA 0.246 4.416 4.170 0.000 0.000 0.286 5 I C -1.130 175.027 176.117 0.066 0.000 0.367 5 I CA -0.463 60.878 61.300 0.070 0.000 3.325 5 I CB 1.443 39.491 38.000 0.079 0.000 1.547 5 I HN 0.056 nan 8.210 nan 0.000 0.547 6 E N 2.584 122.826 120.200 0.070 0.000 2.255 6 E HA 0.303 4.653 4.350 0.000 0.000 0.256 6 E C -1.040 175.606 176.600 0.076 0.000 0.887 6 E CA -0.367 56.072 56.400 0.066 0.000 0.782 6 E CB 1.849 31.584 29.700 0.058 0.000 1.214 6 E HN 0.574 nan 8.360 nan 0.000 0.417 7 T N -1.409 113.191 114.554 0.076 0.000 2.899 7 T HA 0.468 4.818 4.350 0.000 0.000 0.284 7 T C 0.613 175.356 174.700 0.073 0.000 1.004 7 T CA -0.781 61.368 62.100 0.081 0.000 1.043 7 T CB 1.143 70.059 68.868 0.080 0.000 1.013 7 T HN 0.182 nan 8.240 nan 0.000 0.518 8 V N -0.022 119.935 119.914 0.073 0.000 2.465 8 V HA 0.598 4.718 4.120 0.000 0.000 0.279 8 V C -2.493 173.618 176.094 0.029 0.000 1.045 8 V CA -2.508 59.838 62.300 0.076 0.000 0.938 8 V CB 0.538 32.445 31.823 0.140 0.000 0.986 8 V HN 0.856 nan 8.190 nan 0.000 0.467 9 P HA 0.222 nan 4.420 nan 0.000 0.270 9 P C -0.365 176.916 177.300 -0.032 0.000 1.242 9 P CA 0.105 63.219 63.100 0.023 0.000 0.768 9 P CB 1.019 32.753 31.700 0.055 0.000 0.820 10 V N 1.968 121.778 119.914 -0.173 0.000 2.370 10 V HA 0.468 4.588 4.120 0.000 0.000 0.283 10 V C 0.324 176.332 176.094 -0.144 0.000 1.023 10 V CA -0.812 61.230 62.300 -0.430 0.000 0.857 10 V CB 1.351 32.585 31.823 -0.983 0.000 0.985 10 V HN 0.284 nan 8.190 nan 0.000 0.443 11 K N 3.361 123.731 120.400 -0.050 0.000 2.132 11 K HA 0.797 5.117 4.320 0.000 0.000 0.241 11 K C -1.181 175.454 176.600 0.058 0.000 1.000 11 K CA -0.888 55.429 56.287 0.051 0.000 0.911 11 K CB 1.911 34.452 32.500 0.069 0.000 1.093 11 K HN 0.581 nan 8.250 nan 0.000 0.460 12 L N 1.006 122.243 121.223 0.024 0.000 2.362 12 L HA 0.310 4.650 4.340 0.000 0.000 0.271 12 L C -1.117 175.744 176.870 -0.014 0.000 1.002 12 L CA -0.433 54.382 54.840 -0.042 0.000 0.818 12 L CB 1.724 43.663 42.059 -0.200 0.000 1.298 12 L HN 0.382 nan 8.230 nan 0.000 0.420 13 K N 4.781 125.169 120.400 -0.019 0.000 2.402 13 K HA 0.186 4.506 4.320 0.000 0.000 0.285 13 K C -2.238 174.360 176.600 -0.004 0.000 1.054 13 K CA -1.292 54.988 56.287 -0.012 0.000 1.001 13 K CB -0.048 32.436 32.500 -0.026 0.000 0.946 13 K HN 0.346 nan 8.250 nan 0.000 0.473 14 P HA -0.038 nan 4.420 nan 0.000 0.257 14 P C 0.437 177.744 177.300 0.013 0.000 1.227 14 P CA 0.563 63.672 63.100 0.016 0.000 0.981 14 P CB 0.412 32.123 31.700 0.019 0.000 1.044 15 G N 2.088 110.898 108.800 0.017 0.000 3.509 15 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 15 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 15 G C -0.131 174.781 174.900 0.021 0.000 0.951 15 G CA -0.404 44.706 45.100 0.017 0.000 0.844 15 G HN 0.331 nan 8.290 nan 0.000 0.568 16 M N 1.489 121.100 119.600 0.017 0.000 2.456 16 M HA 0.521 5.001 4.480 0.000 0.000 0.324 16 M C -1.380 174.939 176.300 0.031 0.000 1.124 16 M CA -0.503 54.809 55.300 0.020 0.000 0.959 16 M CB 1.752 34.352 32.600 0.000 0.000 1.692 16 M HN 0.162 nan 8.290 nan 0.000 0.444 17 D N 0.933 121.372 120.400 0.065 0.000 2.272 17 D HA 0.601 5.241 4.640 0.000 0.000 0.247 17 D C 0.234 176.605 176.300 0.120 0.000 0.990 17 D CA 0.043 54.121 54.000 0.131 0.000 0.931 17 D CB 1.588 42.494 40.800 0.176 0.000 1.195 17 D HN 0.712 nan 8.370 nan 0.000 0.477 18 G N 1.167 110.076 108.800 0.181 0.000 2.699 18 G HA2 0.271 4.231 3.960 0.000 0.000 0.246 18 G HA3 0.271 4.231 3.960 0.000 0.000 0.246 18 G C -2.141 172.891 174.900 0.220 0.000 1.219 18 G CA -0.864 44.249 45.100 0.022 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 -0.858 176.631 177.300 0.315 0.000 1.204 19 P CA 0.160 63.393 63.100 0.223 0.000 0.768 19 P CB 0.870 32.680 31.700 0.184 0.000 0.842 20 K N 2.208 122.740 120.400 0.220 0.000 3.029 20 K HA 0.328 4.648 4.320 0.000 0.000 0.169 20 K C -0.814 175.858 176.600 0.119 0.000 1.090 20 K CA -0.501 55.883 56.287 0.162 0.000 0.883 20 K CB 1.140 33.710 32.500 0.116 0.000 1.080 20 K HN 0.214 nan 8.250 nan 0.000 0.613 21 V N 1.402 121.392 119.914 0.126 0.000 2.472 21 V HA 0.258 4.378 4.120 0.000 0.000 0.290 21 V C 0.299 176.456 176.094 0.104 0.000 1.037 21 V CA -0.899 61.475 62.300 0.123 0.000 0.908 21 V CB 1.574 33.486 31.823 0.149 0.000 0.985 21 V HN 0.364 nan 8.190 nan 0.000 0.454 22 K N 2.407 122.873 120.400 0.111 0.000 2.350 22 K HA 0.214 4.534 4.320 0.000 0.000 0.279 22 K C 0.021 176.678 176.600 0.094 0.000 1.027 22 K CA -0.238 56.103 56.287 0.089 0.000 0.969 22 K CB 0.568 33.122 32.500 0.090 0.000 0.954 22 K HN 0.658 nan 8.250 nan 0.000 0.474 23 Q N 5.012 124.816 119.800 0.006 0.000 2.296 23 Q HA 0.038 4.378 4.340 0.000 0.000 0.263 23 Q C -0.900 175.063 176.000 -0.061 0.000 1.026 23 Q CA -0.348 55.377 55.803 -0.129 0.000 0.912 23 Q CB 0.449 29.099 28.738 -0.147 0.000 1.198 23 Q HN 0.405 nan 8.270 nan 0.000 0.407 24 W N 3.184 124.474 121.300 -0.018 0.000 2.161 24 W HA 0.492 5.152 4.660 0.000 0.000 0.344 24 W C -2.409 174.068 176.519 -0.069 0.000 1.262 24 W CA -2.479 54.837 57.345 -0.048 0.000 1.270 24 W CB -0.877 28.544 29.460 -0.065 0.000 1.126 24 W HN 0.472 nan 8.180 nan 0.000 0.598 25 P HA 0.183 nan 4.420 nan 0.000 0.268 25 P C -0.445 176.907 177.300 0.087 0.000 1.205 25 P CA 0.186 63.331 63.100 0.074 0.000 0.771 25 P CB 0.667 32.397 31.700 0.049 0.000 0.858 26 L N 1.186 122.401 121.223 -0.013 0.000 2.354 26 L HA 0.517 4.857 4.340 0.000 0.000 0.264 26 L C 0.744 177.589 176.870 -0.041 0.000 1.008 26 L CA -0.930 53.891 54.840 -0.033 0.000 0.819 26 L CB 2.053 44.045 42.059 -0.111 0.000 1.339 26 L HN 0.334 nan 8.230 nan 0.000 0.420 27 T N -3.239 111.290 114.554 -0.042 0.000 2.899 27 T HA 0.086 4.436 4.350 0.000 0.000 0.295 27 T C 0.857 175.510 174.700 -0.078 0.000 1.033 27 T CA -0.420 61.656 62.100 -0.041 0.000 1.084 27 T CB 1.558 70.417 68.868 -0.015 0.000 0.979 27 T HN 0.785 nan 8.240 nan 0.000 0.532 28 E N 0.870 121.037 120.200 -0.054 0.000 2.097 28 E HA -0.264 4.086 4.350 0.000 0.000 0.196 28 E C 2.075 178.614 176.600 -0.101 0.000 1.000 28 E CA 1.836 58.197 56.400 -0.064 0.000 0.804 28 E CB -0.123 29.559 29.700 -0.030 0.000 0.740 28 E HN 0.942 nan 8.360 nan 0.000 0.454 29 E N 0.656 120.807 120.200 -0.083 0.000 2.209 29 E HA -0.262 4.088 4.350 0.000 0.000 0.196 29 E C 1.797 178.146 176.600 -0.418 0.000 0.993 29 E CA 1.665 58.005 56.400 -0.101 0.000 0.819 29 E CB -0.276 29.470 29.700 0.077 0.000 0.745 29 E HN 0.284 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 0.202 4.522 4.320 0.000 0.000 0.195 30 K C 1.780 178.126 176.600 -0.423 0.000 1.031 30 K CA 0.096 55.952 56.287 -0.719 0.000 1.079 30 K CB 0.167 32.248 32.500 -0.697 0.000 0.857 30 K HN 0.129 nan 8.250 nan 0.000 0.535 31 I N 1.407 121.819 120.570 -0.264 0.000 2.400 31 I HA -0.093 4.077 4.170 0.000 0.000 0.248 31 I C 2.123 178.138 176.117 -0.169 0.000 1.109 31 I CA 0.778 61.973 61.300 -0.176 0.000 1.425 31 I CB -0.054 37.877 38.000 -0.115 0.000 1.094 31 I HN 0.144 nan 8.210 nan 0.000 0.425 32 K N 1.126 121.419 120.400 -0.178 0.000 2.063 32 K HA -0.163 4.157 4.320 0.000 0.000 0.208 32 K C 2.264 178.764 176.600 -0.166 0.000 1.048 32 K CA 1.560 57.765 56.287 -0.137 0.000 0.928 32 K CB -0.192 32.246 32.500 -0.103 0.000 0.713 32 K HN 0.299 nan 8.250 nan 0.000 0.442 33 A N 1.326 123.961 122.820 -0.309 0.000 1.877 33 A HA -0.141 4.179 4.320 0.000 0.000 0.216 33 A C 2.079 179.539 177.584 -0.206 0.000 1.186 33 A CA 1.213 53.045 52.037 -0.342 0.000 0.620 33 A CB -0.582 17.911 19.000 -0.845 0.000 0.822 33 A HN 0.172 nan 8.150 nan 0.000 0.443 34 L N -0.368 120.728 121.223 -0.212 0.000 2.093 34 L HA -0.144 4.196 4.340 0.000 0.000 0.208 34 L C 2.537 179.361 176.870 -0.077 0.000 1.085 34 L CA 1.057 55.820 54.840 -0.128 0.000 0.755 34 L CB -0.532 41.463 42.059 -0.106 0.000 0.904 34 L HN 0.270 nan 8.230 nan 0.000 0.435 35 V N -0.216 119.658 119.914 -0.067 0.000 2.343 35 V HA -0.292 3.828 4.120 0.000 0.000 0.247 35 V C 2.424 178.495 176.094 -0.039 0.000 1.051 35 V CA 1.869 64.153 62.300 -0.027 0.000 1.036 35 V CB -0.462 31.346 31.823 -0.024 0.000 0.654 35 V HN 0.484 nan 8.190 nan 0.000 0.451 36 E N 0.054 120.223 120.200 -0.050 0.000 2.047 36 E HA -0.188 4.162 4.350 0.000 0.000 0.191 36 E C 2.243 178.812 176.600 -0.052 0.000 0.987 36 E CA 1.493 57.869 56.400 -0.039 0.000 0.799 36 E CB -0.124 29.561 29.700 -0.025 0.000 0.752 36 E HN 0.582 nan 8.360 nan 0.000 0.449 37 I N 0.537 121.070 120.570 -0.062 0.000 2.286 37 I HA -0.317 3.853 4.170 0.000 0.000 0.248 37 I C 2.440 178.475 176.117 -0.137 0.000 1.115 37 I CA 0.601 61.856 61.300 -0.075 0.000 1.392 37 I CB -0.176 37.789 38.000 -0.059 0.000 1.065 37 I HN 0.339 nan 8.210 nan 0.000 0.418 38 C N 0.378 119.579 119.300 -0.165 0.000 2.475 38 C HA -0.100 4.360 4.460 0.000 0.000 0.279 38 C C 3.074 177.889 174.990 -0.293 0.000 1.322 38 C CA 1.488 60.315 59.018 -0.318 0.000 1.734 38 C CB -1.116 26.398 27.740 -0.377 0.000 2.005 38 C HN 0.593 nan 8.230 nan 0.000 0.495 39 T N -0.746 113.729 114.554 -0.132 0.000 2.867 39 T HA -0.118 4.232 4.350 0.000 0.000 0.268 39 T C 1.540 176.195 174.700 -0.075 0.000 1.057 39 T CA 1.209 63.272 62.100 -0.062 0.000 1.136 39 T CB -0.217 68.641 68.868 -0.017 0.000 0.874 39 T HN 0.430 nan 8.240 nan 0.000 0.466 40 E N 1.442 121.589 120.200 -0.087 0.000 2.028 40 E HA 0.085 4.435 4.350 0.000 0.000 0.190 40 E C 2.201 178.736 176.600 -0.108 0.000 0.984 40 E CA 0.974 57.328 56.400 -0.076 0.000 0.800 40 E CB -0.442 29.221 29.700 -0.062 0.000 0.758 40 E HN 0.540 nan 8.360 nan 0.000 0.448 41 M N 0.505 120.004 119.600 -0.167 0.000 2.358 41 M HA -0.155 4.325 4.480 0.000 0.000 0.264 41 M C 2.120 178.295 176.300 -0.209 0.000 1.064 41 M CA 1.102 56.265 55.300 -0.228 0.000 1.093 41 M CB -0.065 32.341 32.600 -0.323 0.000 1.401 41 M HN 0.087 nan 8.290 nan 0.000 0.440 42 E N 0.506 120.599 120.200 -0.179 0.000 2.086 42 E HA -0.163 4.187 4.350 0.000 0.000 0.190 42 E C 1.930 178.496 176.600 -0.057 0.000 0.975 42 E CA 0.753 57.087 56.400 -0.111 0.000 0.813 42 E CB 0.187 29.857 29.700 -0.049 0.000 0.768 42 E HN 0.361 nan 8.360 nan 0.000 0.457 43 K N 0.656 121.026 120.400 -0.051 0.000 2.147 43 K HA -0.160 4.160 4.320 0.000 0.000 0.205 43 K C 1.730 178.312 176.600 -0.030 0.000 1.049 43 K CA 1.468 57.737 56.287 -0.030 0.000 0.936 43 K CB 0.125 32.609 32.500 -0.026 0.000 0.722 43 K HN 0.100 nan 8.250 nan 0.000 0.446 44 E N -1.292 118.880 120.200 -0.047 0.000 2.285 44 E HA -0.017 4.333 4.350 0.000 0.000 0.194 44 E C 0.817 177.398 176.600 -0.031 0.000 0.997 44 E CA 0.603 56.980 56.400 -0.038 0.000 0.845 44 E CB 0.272 29.939 29.700 -0.056 0.000 0.782 44 E HN 0.563 nan 8.360 nan 0.000 0.491 45 G N 1.139 109.912 108.800 -0.044 0.000 2.141 45 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 45 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 45 G C 0.909 175.791 174.900 -0.030 0.000 0.984 45 G CA 0.420 45.505 45.100 -0.025 0.000 0.660 45 G HN 0.049 nan 8.290 nan 0.000 0.525 46 K N -0.123 120.224 120.400 -0.088 0.000 2.116 46 K HA 0.213 4.533 4.320 0.000 0.000 0.203 46 K C 1.601 178.128 176.600 -0.122 0.000 1.052 46 K CA 1.498 57.717 56.287 -0.114 0.000 0.952 46 K CB 0.063 32.378 32.500 -0.309 0.000 0.729 46 K HN 0.880 nan 8.250 nan 0.000 0.446 47 I N -2.468 117.987 120.570 -0.191 0.000 2.892 47 I HA 0.436 4.606 4.170 0.000 0.000 0.306 47 I C -0.706 175.373 176.117 -0.064 0.000 1.078 47 I CA -0.875 60.305 61.300 -0.200 0.000 1.032 47 I CB 2.464 40.230 38.000 -0.390 0.000 1.229 47 I HN -0.307 nan 8.210 nan 0.000 0.435 48 S N 1.923 117.636 115.700 0.021 0.000 2.570 48 S HA 0.465 4.935 4.470 0.000 0.000 0.286 48 S C -0.813 173.857 174.600 0.118 0.000 1.099 48 S CA -0.956 57.287 58.200 0.072 0.000 0.913 48 S CB 1.958 65.173 63.200 0.025 0.000 1.085 48 S HN 0.499 nan 8.310 nan 0.000 0.480 49 K N 1.930 122.351 120.400 0.035 0.000 2.322 49 K HA 0.454 4.774 4.320 0.000 0.000 0.283 49 K C -0.425 176.075 176.600 -0.168 0.000 1.042 49 K CA -0.008 56.161 56.287 -0.197 0.000 0.958 49 K CB 0.244 32.592 32.500 -0.253 0.000 0.984 49 K HN 0.527 nan 8.250 nan 0.000 0.473 50 I N -1.321 119.114 120.570 -0.224 0.000 3.002 50 I HA 0.572 4.742 4.170 0.000 0.000 0.310 50 I C 0.362 176.372 176.117 -0.179 0.000 1.087 50 I CA -1.150 60.053 61.300 -0.161 0.000 1.017 50 I CB 1.878 39.803 38.000 -0.125 0.000 1.226 50 I HN 0.489 nan 8.210 nan 0.000 0.443 51 G N 0.801 109.520 108.800 -0.135 0.000 2.557 51 G HA2 0.563 4.523 3.960 0.000 0.000 0.302 51 G HA3 0.563 4.523 3.960 0.000 0.000 0.302 51 G C -1.941 172.886 174.900 -0.122 0.000 1.311 51 G CA -1.288 43.734 45.100 -0.129 0.000 1.030 51 G HN 0.590 nan 8.290 nan 0.000 0.509 52 P HA -0.003 nan 4.420 nan 0.000 0.242 52 P C 1.008 178.241 177.300 -0.111 0.000 1.197 52 P CA 0.594 63.629 63.100 -0.108 0.000 0.765 52 P CB 0.330 31.973 31.700 -0.096 0.000 0.936 53 E N -0.317 119.820 120.200 -0.104 0.000 2.482 53 E HA -0.077 4.273 4.350 0.000 0.000 0.196 53 E C 0.288 176.810 176.600 -0.130 0.000 1.047 53 E CA 0.179 56.516 56.400 -0.105 0.000 0.869 53 E CB -0.669 28.982 29.700 -0.083 0.000 0.836 53 E HN 0.137 nan 8.360 nan 0.000 0.520 54 N N 2.533 121.151 118.700 -0.135 0.000 2.437 54 N HA 0.081 4.821 4.740 0.000 0.000 0.243 54 N C -1.702 173.664 175.510 -0.241 0.000 1.041 54 N CA -1.760 51.200 53.050 -0.150 0.000 0.940 54 N CB 1.522 39.961 38.487 -0.080 0.000 1.133 54 N HN -0.094 nan 8.380 nan 0.000 0.506 55 P HA -0.011 nan 4.420 nan 0.000 0.237 55 P C -0.456 176.536 177.300 -0.513 0.000 1.178 55 P CA 0.582 63.370 63.100 -0.519 0.000 0.766 55 P CB 0.062 31.386 31.700 -0.627 0.000 0.876 56 Y N 0.556 120.822 120.300 -0.057 0.000 2.354 56 Y HA 0.532 5.082 4.550 0.000 0.000 0.322 56 Y C 0.947 176.846 175.900 -0.002 0.000 1.253 56 Y CA -0.611 57.477 58.100 -0.020 0.000 1.272 56 Y CB 0.418 38.858 38.460 -0.033 0.000 1.255 56 Y HN -0.144 nan 8.280 nan 0.000 0.500 57 N N -1.179 117.649 118.700 0.212 0.000 2.710 57 N HA 0.631 5.371 4.740 0.000 0.000 0.257 57 N C -2.002 173.595 175.510 0.144 0.000 1.327 57 N CA -0.598 52.538 53.050 0.143 0.000 0.861 57 N CB 2.009 40.542 38.487 0.077 0.000 1.532 57 N HN 0.588 nan 8.380 nan 0.000 0.499 58 T N 1.874 116.493 114.554 0.108 0.000 3.172 58 T HA 0.436 4.786 4.350 0.000 0.000 0.320 58 T C -2.961 171.732 174.700 -0.011 0.000 1.085 58 T CA -0.708 61.407 62.100 0.024 0.000 1.052 58 T CB 2.109 70.909 68.868 -0.113 0.000 1.107 58 T HN 0.335 nan 8.240 nan 0.000 0.458 59 P HA 0.305 nan 4.420 nan 0.000 0.269 59 P C -0.600 176.626 177.300 -0.124 0.000 1.209 59 P CA -0.288 62.735 63.100 -0.127 0.000 0.776 59 P CB 0.664 32.287 31.700 -0.127 0.000 0.876 60 V N 0.139 119.936 119.914 -0.194 0.000 3.001 60 V HA 0.873 4.993 4.120 0.000 0.000 0.314 60 V C -0.246 175.818 176.094 -0.050 0.000 1.099 60 V CA -0.769 61.469 62.300 -0.103 0.000 0.989 60 V CB 1.533 33.251 31.823 -0.175 0.000 1.040 60 V HN 0.723 nan 8.190 nan 0.000 0.434 61 F N -0.596 119.192 119.950 -0.270 0.000 3.461 61 F HA 1.025 5.552 4.527 0.000 0.000 0.328 61 F C -0.684 175.054 175.800 -0.103 0.000 1.160 61 F CA -1.031 56.831 58.000 -0.231 0.000 0.879 61 F CB 0.747 39.630 39.000 -0.194 0.000 1.559 61 F HN 1.045 nan 8.300 nan 0.000 0.510 62 A N 0.491 123.293 122.820 -0.030 0.000 2.539 62 A HA 0.886 5.206 4.320 0.000 0.000 0.296 62 A C -1.235 176.441 177.584 0.153 0.000 1.073 62 A CA -0.458 51.538 52.037 -0.069 0.000 0.700 62 A CB 1.522 20.465 19.000 -0.095 0.000 1.296 62 A HN 1.312 nan 8.150 nan 0.000 0.405 63 I N -2.062 118.624 120.570 0.193 0.000 3.145 63 I HA 0.745 4.915 4.170 0.000 0.000 0.313 63 I C -0.594 175.663 176.117 0.232 0.000 1.122 63 I CA -1.046 60.406 61.300 0.253 0.000 0.987 63 I CB 2.358 40.433 38.000 0.125 0.000 1.236 63 I HN 0.491 nan 8.210 nan 0.000 0.453 64 K N 2.471 122.892 120.400 0.035 0.000 2.559 64 K HA 0.426 4.746 4.320 0.000 0.000 0.249 64 K C -0.998 175.527 176.600 -0.125 0.000 0.958 64 K CA -0.629 55.545 56.287 -0.190 0.000 0.901 64 K CB 1.540 33.745 32.500 -0.491 0.000 1.124 64 K HN 0.546 nan 8.250 nan 0.000 0.437 65 K N 1.789 122.123 120.400 -0.110 0.000 2.276 65 K HA 0.055 4.375 4.320 0.000 0.000 0.259 65 K C 0.007 176.548 176.600 -0.099 0.000 1.001 65 K CA -0.252 55.977 56.287 -0.097 0.000 0.927 65 K CB 0.473 32.917 32.500 -0.094 0.000 0.969 65 K HN 0.148 nan 8.250 nan 0.000 0.490 66 K N 1.682 122.041 120.400 -0.068 0.000 2.401 66 K HA -0.039 4.281 4.320 0.000 0.000 0.278 66 K C -0.921 175.619 176.600 -0.100 0.000 1.018 66 K CA 0.682 56.939 56.287 -0.050 0.000 0.981 66 K CB 0.167 32.683 32.500 0.026 0.000 0.933 66 K HN 0.599 nan 8.250 nan 0.000 0.477 67 D N 1.123 121.465 120.400 -0.097 0.000 2.907 67 D HA -0.150 4.490 4.640 0.000 0.000 0.226 67 D C -1.350 174.878 176.300 -0.120 0.000 1.141 67 D CA 1.390 55.321 54.000 -0.116 0.000 0.779 67 D CB -0.996 39.706 40.800 -0.164 0.000 1.095 67 D HN 0.417 nan 8.370 nan 0.000 0.430 68 S N -1.701 113.927 115.700 -0.119 0.000 2.533 68 S HA 0.552 5.022 4.470 0.000 0.000 0.271 68 S C 0.612 175.116 174.600 -0.160 0.000 1.143 68 S CA -0.823 57.301 58.200 -0.126 0.000 0.891 68 S CB 2.127 65.253 63.200 -0.124 0.000 1.105 68 S HN 0.049 nan 8.310 nan 0.000 0.468 69 T N 0.280 114.740 114.554 -0.158 0.000 3.044 69 T HA 0.222 4.572 4.350 0.000 0.000 0.260 69 T C 0.276 174.825 174.700 -0.251 0.000 1.019 69 T CA -0.079 61.896 62.100 -0.207 0.000 0.921 69 T CB 0.145 68.931 68.868 -0.137 0.000 1.053 69 T HN 0.127 nan 8.240 nan 0.000 0.533 70 K N 1.438 121.736 120.400 -0.171 0.000 2.172 70 K HA 0.301 4.621 4.320 0.000 0.000 0.276 70 K C -0.786 175.767 176.600 -0.078 0.000 1.013 70 K CA -0.547 55.685 56.287 -0.091 0.000 0.913 70 K CB 0.910 33.400 32.500 -0.018 0.000 1.055 70 K HN 0.288 nan 8.250 nan 0.000 0.461 71 W N 1.898 123.183 121.300 -0.025 0.000 2.150 71 W HA 0.194 4.854 4.660 0.000 0.000 0.341 71 W C 0.901 177.396 176.519 -0.040 0.000 1.276 71 W CA -0.310 57.016 57.345 -0.032 0.000 1.238 71 W CB 0.455 29.899 29.460 -0.028 0.000 1.128 71 W HN 0.370 nan 8.180 nan 0.000 0.581 72 R N 2.782 123.418 120.500 0.226 0.000 2.480 72 R HA 0.231 4.571 4.340 0.000 0.000 0.306 72 R C -0.718 175.597 176.300 0.025 0.000 0.958 72 R CA -0.797 55.357 56.100 0.090 0.000 0.861 72 R CB 1.022 31.343 30.300 0.035 0.000 1.171 72 R HN 0.369 nan 8.270 nan 0.000 0.445 73 K N 5.408 125.809 120.400 0.003 0.000 2.315 73 K HA 0.134 4.454 4.320 0.000 0.000 0.291 73 K C -1.090 175.441 176.600 -0.115 0.000 1.074 73 K CA -0.362 55.880 56.287 -0.075 0.000 0.936 73 K CB 0.349 32.814 32.500 -0.059 0.000 1.049 73 K HN 0.446 nan 8.250 nan 0.000 0.471 74 L N 5.565 126.608 121.223 -0.301 0.000 2.295 74 L HA 0.333 4.673 4.340 0.000 0.000 0.285 74 L C -1.090 175.602 176.870 -0.296 0.000 1.035 74 L CA -0.534 54.084 54.840 -0.369 0.000 0.806 74 L CB 1.780 43.392 42.059 -0.746 0.000 1.214 74 L HN 0.306 nan 8.230 nan 0.000 0.426 75 V N 3.210 123.072 119.914 -0.086 0.000 2.495 75 V HA 0.298 4.418 4.120 0.000 0.000 0.298 75 V C -0.491 175.607 176.094 0.006 0.000 1.031 75 V CA -0.805 61.410 62.300 -0.142 0.000 0.871 75 V CB 1.651 33.223 31.823 -0.419 0.000 0.988 75 V HN 0.679 nan 8.190 nan 0.000 0.432 76 D N 2.860 123.321 120.400 0.100 0.000 2.608 76 D HA 0.217 4.857 4.640 0.000 0.000 0.224 76 D C 0.564 176.916 176.300 0.086 0.000 1.123 76 D CA -0.084 54.056 54.000 0.232 0.000 1.030 76 D CB -0.133 40.909 40.800 0.403 0.000 1.093 76 D HN 0.402 nan 8.370 nan 0.000 0.497 77 F N 1.116 121.195 119.950 0.214 0.000 2.771 77 F HA 0.120 4.647 4.527 0.000 0.000 0.299 77 F C 2.154 178.070 175.800 0.194 0.000 1.177 77 F CA 0.141 58.255 58.000 0.191 0.000 1.450 77 F CB -0.118 39.002 39.000 0.201 0.000 1.114 77 F HN 0.256 nan 8.300 nan 0.000 0.587 78 R N 0.068 120.756 120.500 0.313 0.000 2.165 78 R HA -0.288 4.052 4.340 0.000 0.000 0.254 78 R C 2.034 178.468 176.300 0.224 0.000 1.153 78 R CA 2.014 58.241 56.100 0.213 0.000 0.971 78 R CB -0.313 30.032 30.300 0.075 0.000 0.878 78 R HN 0.205 nan 8.270 nan 0.000 0.449 79 E N 0.399 120.733 120.200 0.223 0.000 2.046 79 E HA -0.116 4.234 4.350 0.000 0.000 0.190 79 E C 1.683 178.428 176.600 0.241 0.000 0.982 79 E CA 0.662 57.182 56.400 0.201 0.000 0.800 79 E CB -0.203 29.599 29.700 0.170 0.000 0.756 79 E HN 0.101 nan 8.360 nan 0.000 0.449 80 L N 1.038 122.449 121.223 0.312 0.000 2.131 80 L HA -0.107 4.233 4.340 0.000 0.000 0.210 80 L C 1.391 178.522 176.870 0.434 0.000 1.092 80 L CA 1.578 56.591 54.840 0.289 0.000 0.759 80 L CB -0.669 41.567 42.059 0.294 0.000 0.903 80 L HN 0.103 nan 8.230 nan 0.000 0.435 81 N N -0.052 118.968 118.700 0.533 0.000 2.106 81 N HA -0.171 4.569 4.740 0.000 0.000 0.188 81 N C 1.779 177.731 175.510 0.738 0.000 1.029 81 N CA 1.273 54.775 53.050 0.753 0.000 0.848 81 N CB -0.214 38.549 38.487 0.460 0.000 1.007 81 N HN 0.401 nan 8.380 nan 0.000 0.423 82 K N 0.761 121.421 120.400 0.434 0.000 2.147 82 K HA -0.001 4.319 4.320 0.000 0.000 0.205 82 K C 1.799 178.482 176.600 0.139 0.000 1.049 82 K CA 0.852 57.296 56.287 0.261 0.000 0.936 82 K CB 0.008 32.613 32.500 0.175 0.000 0.722 82 K HN 0.148 nan 8.250 nan 0.000 0.446 83 R N -0.149 120.449 120.500 0.164 0.000 2.275 83 R HA -0.014 4.326 4.340 0.000 0.000 0.199 83 R C 1.021 177.359 176.300 0.064 0.000 0.989 83 R CA 1.192 57.337 56.100 0.075 0.000 1.016 83 R CB 0.352 30.674 30.300 0.037 0.000 0.918 83 R HN 0.179 nan 8.270 nan 0.000 0.473 84 T N -2.775 111.877 114.554 0.164 0.000 3.288 84 T HA 0.017 4.367 4.350 0.000 0.000 0.293 84 T C 1.193 175.761 174.700 -0.220 0.000 1.008 84 T CA -0.553 61.644 62.100 0.162 0.000 0.929 84 T CB 0.481 69.667 68.868 0.531 0.000 1.152 84 T HN 0.214 nan 8.240 nan 0.000 0.517 85 Q N 1.291 120.729 119.800 -0.604 0.000 2.364 85 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 85 Q C 1.482 176.956 176.000 -0.875 0.000 0.977 85 Q CA 1.844 56.766 55.803 -1.468 0.000 0.885 85 Q CB -0.474 27.475 28.738 -1.315 0.000 0.941 85 Q HN 0.483 nan 8.270 nan 0.000 0.464 86 D N -0.375 119.785 120.400 -0.400 0.000 2.183 86 D HA -0.119 4.521 4.640 0.000 0.000 0.203 86 D C 1.239 177.449 176.300 -0.149 0.000 0.969 86 D CA 0.722 54.590 54.000 -0.220 0.000 0.842 86 D CB -0.032 40.705 40.800 -0.104 0.000 0.957 86 D HN 0.339 nan 8.370 nan 0.000 0.484 87 F N 0.892 120.707 119.950 -0.224 0.000 2.053 87 F HA -0.047 4.481 4.527 0.000 0.000 0.292 87 F C 1.769 177.526 175.800 -0.072 0.000 1.125 87 F CA 1.484 59.417 58.000 -0.113 0.000 1.193 87 F CB -0.687 38.289 39.000 -0.040 0.000 0.996 87 F HN 0.196 nan 8.300 nan 0.000 0.470 88 W N 0.521 121.794 121.300 -0.045 0.000 2.848 88 W HA 0.041 4.701 4.660 0.000 0.000 0.241 88 W C 1.044 177.473 176.519 -0.149 0.000 1.289 88 W CA 0.816 58.057 57.345 -0.174 0.000 1.396 88 W CB -0.870 28.491 29.460 -0.165 0.000 1.138 88 W HN 0.344 nan 8.180 nan 0.000 0.677 89 E N 0.170 120.373 120.200 0.005 0.000 2.467 89 E HA -0.036 4.314 4.350 0.000 0.000 0.213 89 E C 1.715 178.289 176.600 -0.043 0.000 0.823 89 E CA 0.204 56.634 56.400 0.049 0.000 1.233 89 E CB 0.384 30.072 29.700 -0.019 0.000 1.233 89 E HN 0.043 nan 8.360 nan 0.000 0.585 90 V N 1.055 120.896 119.914 -0.120 0.000 2.543 90 V HA -0.084 4.036 4.120 0.000 0.000 0.232 90 V C 2.091 178.109 176.094 -0.126 0.000 1.087 90 V CA 1.101 63.334 62.300 -0.112 0.000 1.113 90 V CB -0.576 31.178 31.823 -0.115 0.000 0.779 90 V HN 0.132 nan 8.190 nan 0.000 0.495 91 Q N 0.483 120.175 119.800 -0.180 0.000 2.050 91 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 91 Q C 0.229 176.109 176.000 -0.200 0.000 0.980 91 Q CA 1.246 56.939 55.803 -0.183 0.000 0.840 91 Q CB -0.054 28.550 28.738 -0.223 0.000 0.898 91 Q HN 0.462 nan 8.270 nan 0.000 0.424 92 L N 0.867 121.910 121.223 -0.299 0.000 2.417 92 L HA 0.507 4.847 4.340 0.000 0.000 0.259 92 L C -0.012 176.745 176.870 -0.188 0.000 1.023 92 L CA -0.877 53.810 54.840 -0.256 0.000 0.901 92 L CB 1.435 43.276 42.059 -0.364 0.000 1.227 92 L HN 0.014 nan 8.230 nan 0.000 0.454 93 G N 1.779 110.526 108.800 -0.089 0.000 2.511 93 G HA2 0.704 4.664 3.960 0.000 0.000 0.316 93 G HA3 0.704 4.664 3.960 0.000 0.000 0.316 93 G C -0.942 173.970 174.900 0.020 0.000 1.210 93 G CA -0.496 44.596 45.100 -0.013 0.000 0.969 93 G HN 0.396 nan 8.290 nan 0.000 0.492 94 I N 1.230 121.852 120.570 0.087 0.000 2.448 94 I HA 0.302 4.472 4.170 0.000 0.000 0.281 94 I C -2.075 174.184 176.117 0.237 0.000 1.027 94 I CA -2.076 59.306 61.300 0.138 0.000 1.111 94 I CB 2.085 40.149 38.000 0.106 0.000 1.236 94 I HN 0.233 nan 8.210 nan 0.000 0.452 95 P HA 0.046 nan 4.420 nan 0.000 0.264 95 P C -1.223 176.168 177.300 0.152 0.000 1.193 95 P CA 0.222 63.411 63.100 0.149 0.000 0.763 95 P CB 0.214 31.963 31.700 0.082 0.000 0.810 96 H N 3.759 122.788 119.070 -0.068 0.000 2.552 96 H HA 0.392 4.948 4.556 0.000 0.000 0.311 96 H C -2.074 173.100 175.328 -0.255 0.000 1.071 96 H CA -1.864 53.959 56.048 -0.375 0.000 1.307 96 H CB 0.520 30.047 29.762 -0.392 0.000 1.416 96 H HN 0.290 nan 8.280 nan 0.000 0.464 97 P HA 0.218 nan 4.420 nan 0.000 0.292 97 P C -0.293 176.643 177.300 -0.606 0.000 1.287 97 P CA -0.596 62.209 63.100 -0.491 0.000 0.800 97 P CB 1.853 33.362 31.700 -0.317 0.000 0.945 98 A N 2.863 125.508 122.820 -0.293 0.000 2.238 98 A HA 0.178 4.498 4.320 0.000 0.000 0.208 98 A C 1.959 179.444 177.584 -0.166 0.000 1.177 98 A CA 1.099 53.019 52.037 -0.195 0.000 0.804 98 A CB -0.873 18.081 19.000 -0.076 0.000 0.823 98 A HN 0.642 nan 8.150 nan 0.000 0.482 99 G N 0.779 109.476 108.800 -0.172 0.000 2.394 99 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 99 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 99 G C 1.460 176.293 174.900 -0.112 0.000 1.165 99 G CA 0.898 45.928 45.100 -0.117 0.000 0.784 99 G HN 0.835 nan 8.290 nan 0.000 0.535 100 L N -0.941 120.201 121.223 -0.134 0.000 2.450 100 L HA 0.192 4.533 4.340 0.000 0.000 0.224 100 L C 2.267 179.079 176.870 -0.096 0.000 1.149 100 L CA 1.255 56.046 54.840 -0.082 0.000 0.816 100 L CB -0.257 41.788 42.059 -0.024 0.000 0.932 100 L HN 0.084 nan 8.230 nan 0.000 0.449 101 K N 1.284 121.609 120.400 -0.125 0.000 2.031 101 K HA -0.047 4.273 4.320 0.000 0.000 0.205 101 K C 1.798 178.315 176.600 -0.139 0.000 1.049 101 K CA 1.611 57.822 56.287 -0.127 0.000 0.939 101 K CB -0.105 32.313 32.500 -0.136 0.000 0.717 101 K HN 0.353 nan 8.250 nan 0.000 0.438 102 K N 0.892 121.225 120.400 -0.112 0.000 2.555 102 K HA 0.012 4.332 4.320 0.000 0.000 0.193 102 K C 0.277 176.816 176.600 -0.101 0.000 1.032 102 K CA 0.358 56.587 56.287 -0.097 0.000 1.004 102 K CB 0.131 32.588 32.500 -0.071 0.000 0.804 102 K HN -0.103 nan 8.250 nan 0.000 0.496 103 K N 1.164 121.498 120.400 -0.110 0.000 2.120 103 K HA 0.100 4.420 4.320 0.000 0.000 0.245 103 K C 0.892 177.413 176.600 -0.133 0.000 1.024 103 K CA 0.267 56.496 56.287 -0.097 0.000 0.906 103 K CB 0.620 33.083 32.500 -0.060 0.000 1.051 103 K HN -0.168 nan 8.250 nan 0.000 0.491 104 K N -0.279 120.053 120.400 -0.113 0.000 2.141 104 K HA 0.170 4.490 4.320 0.000 0.000 0.202 104 K C -0.159 176.389 176.600 -0.086 0.000 1.045 104 K CA 0.609 56.817 56.287 -0.131 0.000 0.971 104 K CB 0.394 32.818 32.500 -0.127 0.000 0.795 104 K HN 0.345 nan 8.250 nan 0.000 0.459 105 S N 0.427 116.045 115.700 -0.137 0.000 2.536 105 S HA 0.463 4.933 4.470 0.000 0.000 0.287 105 S C -1.151 173.323 174.600 -0.210 0.000 1.101 105 S CA -0.822 57.264 58.200 -0.191 0.000 0.950 105 S CB 2.738 65.625 63.200 -0.522 0.000 1.056 105 S HN -0.126 nan 8.310 nan 0.000 0.481 106 V N 2.606 122.471 119.914 -0.082 0.000 2.525 106 V HA 0.502 4.622 4.120 0.000 0.000 0.299 106 V C -0.352 175.822 176.094 0.134 0.000 1.034 106 V CA -0.546 61.815 62.300 0.103 0.000 0.863 106 V CB 2.076 33.990 31.823 0.151 0.000 0.999 106 V HN 0.937 nan 8.190 nan 0.000 0.423 107 T N 4.167 118.876 114.554 0.259 0.000 2.867 107 T HA 0.640 4.990 4.350 0.000 0.000 0.282 107 T C -0.232 174.503 174.700 0.059 0.000 1.000 107 T CA -0.427 61.800 62.100 0.211 0.000 1.042 107 T CB 1.831 70.870 68.868 0.284 0.000 0.973 107 T HN 0.363 nan 8.240 nan 0.000 0.465 108 V N 3.711 123.638 119.914 0.022 0.000 2.472 108 V HA 0.539 4.659 4.120 0.000 0.000 0.290 108 V C -0.712 175.363 176.094 -0.033 0.000 1.037 108 V CA -0.886 61.287 62.300 -0.212 0.000 0.908 108 V CB 1.378 32.998 31.823 -0.338 0.000 0.985 108 V HN 0.551 nan 8.190 nan 0.000 0.454 109 L N 2.952 124.111 121.223 -0.105 0.000 2.386 109 L HA 0.495 4.835 4.340 0.000 0.000 0.271 109 L C -0.298 176.523 176.870 -0.082 0.000 0.993 109 L CA -0.295 54.500 54.840 -0.075 0.000 0.819 109 L CB 1.589 43.600 42.059 -0.079 0.000 1.294 109 L HN 0.669 nan 8.230 nan 0.000 0.414 110 D N 1.354 121.704 120.400 -0.084 0.000 2.517 110 D HA 0.183 4.823 4.640 0.000 0.000 0.220 110 D C 0.842 177.068 176.300 -0.123 0.000 1.158 110 D CA -0.043 53.905 54.000 -0.087 0.000 0.992 110 D CB 0.536 41.287 40.800 -0.081 0.000 1.058 110 D HN 0.296 nan 8.370 nan 0.000 0.516 111 V N 1.371 121.196 119.914 -0.147 0.000 3.563 111 V HA 0.333 4.453 4.120 0.000 0.000 0.299 111 V C 1.841 177.682 176.094 -0.422 0.000 1.290 111 V CA 0.394 62.557 62.300 -0.227 0.000 1.201 111 V CB 0.026 31.736 31.823 -0.187 0.000 1.045 111 V HN 0.374 nan 8.190 nan 0.000 0.425 112 G N 0.481 109.067 108.800 -0.357 0.000 2.470 112 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 112 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 112 G C 1.131 175.609 174.900 -0.702 0.000 1.121 112 G CA 0.912 45.721 45.100 -0.486 0.000 0.766 112 G HN 0.550 nan 8.290 nan 0.000 0.553 113 D N 1.017 121.118 120.400 -0.499 0.000 2.182 113 D HA -0.047 4.593 4.640 0.000 0.000 0.201 113 D C 2.653 178.652 176.300 -0.500 0.000 0.986 113 D CA 1.101 54.852 54.000 -0.415 0.000 0.847 113 D CB -0.276 40.422 40.800 -0.168 0.000 0.942 113 D HN 0.263 nan 8.370 nan 0.000 0.467 114 A N -0.787 121.643 122.820 -0.650 0.000 2.070 114 A HA -0.169 4.151 4.320 0.000 0.000 0.220 114 A C 1.638 178.700 177.584 -0.869 0.000 1.159 114 A CA 0.844 52.459 52.037 -0.704 0.000 0.656 114 A CB -0.861 17.652 19.000 -0.812 0.000 0.800 114 A HN 0.304 nan 8.150 nan 0.000 0.453 115 Y N -1.412 118.432 120.300 -0.760 0.000 2.373 115 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 115 Y C 1.506 177.297 175.900 -0.181 0.000 1.129 115 Y CA 0.175 57.925 58.100 -0.583 0.000 1.226 115 Y CB -0.708 37.425 38.460 -0.545 0.000 1.000 115 Y HN 0.352 nan 8.280 nan 0.000 0.549 116 F N -0.952 119.027 119.950 0.048 0.000 2.771 116 F HA -0.048 4.479 4.527 0.000 0.000 0.299 116 F C 2.012 177.856 175.800 0.073 0.000 1.177 116 F CA 0.251 58.303 58.000 0.086 0.000 1.450 116 F CB -0.899 38.147 39.000 0.076 0.000 1.114 116 F HN -0.079 nan 8.300 nan 0.000 0.587 117 S N -1.180 114.645 115.700 0.208 0.000 2.483 117 S HA 0.120 4.590 4.470 0.000 0.000 0.221 117 S C 0.767 175.480 174.600 0.187 0.000 1.030 117 S CA 0.018 58.321 58.200 0.173 0.000 0.925 117 S CB 0.312 63.598 63.200 0.143 0.000 0.795 117 S HN -0.067 nan 8.310 nan 0.000 0.511 118 V N 5.280 125.317 119.914 0.205 0.000 2.407 118 V HA 0.325 4.445 4.120 0.000 0.000 0.278 118 V C -2.291 173.926 176.094 0.204 0.000 1.037 118 V CA -2.095 60.336 62.300 0.217 0.000 0.900 118 V CB 1.213 33.200 31.823 0.273 0.000 0.983 118 V HN 0.163 nan 8.190 nan 0.000 0.459 119 P HA 0.283 nan 4.420 nan 0.000 0.282 119 P C -0.768 176.623 177.300 0.151 0.000 1.249 119 P CA -0.392 62.803 63.100 0.159 0.000 0.806 119 P CB 1.668 33.444 31.700 0.128 0.000 0.984 120 L N 2.393 123.711 121.223 0.158 0.000 2.325 120 L HA 0.281 4.621 4.340 0.000 0.000 0.279 120 L C 0.604 177.547 176.870 0.122 0.000 1.054 120 L CA -0.680 54.246 54.840 0.143 0.000 0.804 120 L CB 1.094 43.260 42.059 0.179 0.000 1.200 120 L HN 0.391 nan 8.230 nan 0.000 0.436 121 D N 2.656 123.111 120.400 0.093 0.000 2.533 121 D HA -0.114 4.526 4.640 0.000 0.000 0.236 121 D C 0.923 177.304 176.300 0.135 0.000 1.137 121 D CA 0.461 54.518 54.000 0.095 0.000 0.867 121 D CB 1.150 41.982 40.800 0.054 0.000 1.170 121 D HN 0.506 nan 8.370 nan 0.000 0.474 122 E N 1.929 122.192 120.200 0.106 0.000 2.070 122 E HA -0.179 4.171 4.350 0.000 0.000 0.197 122 E C 1.013 177.671 176.600 0.096 0.000 1.004 122 E CA 1.534 57.989 56.400 0.091 0.000 0.805 122 E CB 0.084 29.823 29.700 0.066 0.000 0.744 122 E HN 0.580 nan 8.360 nan 0.000 0.451 123 D N -1.121 119.350 120.400 0.118 0.000 2.392 123 D HA -0.117 4.523 4.640 0.000 0.000 0.228 123 D C 0.866 177.296 176.300 0.216 0.000 1.003 123 D CA 0.547 54.625 54.000 0.131 0.000 0.917 123 D CB 0.110 40.991 40.800 0.136 0.000 0.890 123 D HN 0.195 nan 8.370 nan 0.000 0.532 124 F N 0.452 120.431 119.950 0.049 0.000 2.778 124 F HA 0.192 4.719 4.527 0.000 0.000 0.314 124 F C 2.008 177.820 175.800 0.019 0.000 1.073 124 F CA -0.287 57.773 58.000 0.100 0.000 1.218 124 F CB 0.386 39.361 39.000 -0.042 0.000 1.037 124 F HN -0.333 nan 8.300 nan 0.000 0.594 125 R N 1.123 121.698 120.500 0.125 0.000 2.170 125 R HA -0.206 4.134 4.340 0.000 0.000 0.242 125 R C 2.078 178.364 176.300 -0.024 0.000 1.145 125 R CA 1.921 58.074 56.100 0.087 0.000 0.984 125 R CB -0.404 29.959 30.300 0.105 0.000 0.869 125 R HN 0.388 nan 8.270 nan 0.000 0.455 126 K N -0.489 119.806 120.400 -0.175 0.000 2.097 126 K HA -0.164 4.156 4.320 0.000 0.000 0.206 126 K C 1.268 177.645 176.600 -0.372 0.000 1.049 126 K CA 1.530 57.662 56.287 -0.258 0.000 0.933 126 K CB -0.369 31.926 32.500 -0.343 0.000 0.717 126 K HN 0.141 nan 8.250 nan 0.000 0.442 127 Y N 2.432 122.451 120.300 -0.469 0.000 2.509 127 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 127 Y C 1.975 177.710 175.900 -0.276 0.000 1.133 127 Y CA 1.282 58.981 58.100 -0.669 0.000 1.283 127 Y CB -0.251 37.477 38.460 -1.221 0.000 1.001 127 Y HN 0.326 nan 8.280 nan 0.000 0.555 128 T N -2.099 112.475 114.554 0.033 0.000 3.273 128 T HA 0.587 4.938 4.350 0.000 0.000 0.254 128 T C 0.510 175.507 174.700 0.496 0.000 1.002 128 T CA -0.191 62.130 62.100 0.367 0.000 0.913 128 T CB -0.715 68.371 68.868 0.362 0.000 1.056 128 T HN 0.172 nan 8.240 nan 0.000 0.576 129 A N 1.697 124.697 122.820 0.301 0.000 2.388 129 A HA 0.685 5.005 4.320 0.000 0.000 0.257 129 A C -0.165 177.608 177.584 0.316 0.000 1.095 129 A CA -0.758 51.423 52.037 0.240 0.000 0.791 129 A CB -0.009 19.053 19.000 0.103 0.000 1.029 129 A HN 0.766 nan 8.150 nan 0.000 0.489 130 F N -1.060 118.937 119.950 0.077 0.000 2.726 130 F HA 0.875 5.402 4.527 0.000 0.000 0.324 130 F C -0.461 175.348 175.800 0.016 0.000 1.140 130 F CA -0.952 57.063 58.000 0.025 0.000 0.964 130 F CB 1.340 40.347 39.000 0.012 0.000 1.399 130 F HN 0.366 nan 8.300 nan 0.000 0.491 131 T N 1.946 116.572 114.554 0.120 0.000 3.071 131 T HA 0.535 4.885 4.350 0.000 0.000 0.311 131 T C -1.068 173.657 174.700 0.042 0.000 1.042 131 T CA -0.261 61.828 62.100 -0.019 0.000 1.028 131 T CB 1.486 70.317 68.868 -0.062 0.000 1.068 131 T HN 0.550 nan 8.240 nan 0.000 0.451 132 I N 6.295 126.891 120.570 0.044 0.000 2.371 132 I HA 0.328 4.498 4.170 0.000 0.000 0.290 132 I C -1.665 174.431 176.117 -0.036 0.000 1.028 132 I CA -1.846 59.472 61.300 0.030 0.000 1.345 132 I CB 0.704 38.750 38.000 0.077 0.000 1.407 132 I HN 0.378 nan 8.210 nan 0.000 0.501 133 P HA 0.292 nan 4.420 nan 0.000 0.282 133 P C -1.150 176.117 177.300 -0.055 0.000 1.287 133 P CA -0.565 62.497 63.100 -0.064 0.000 0.792 133 P CB 1.050 32.704 31.700 -0.077 0.000 1.163 134 S N -0.916 114.754 115.700 -0.050 0.000 2.521 134 S HA 0.519 4.989 4.470 0.000 0.000 0.295 134 S C -0.036 174.540 174.600 -0.039 0.000 1.098 134 S CA -0.849 57.324 58.200 -0.045 0.000 0.999 134 S CB 0.142 63.316 63.200 -0.043 0.000 1.034 134 S HN 0.178 nan 8.310 nan 0.000 0.483 135 I N 2.912 123.460 120.570 -0.037 0.000 2.742 135 I HA 0.182 4.352 4.170 0.000 0.000 0.287 135 I C 1.159 177.261 176.117 -0.025 0.000 1.186 135 I CA 0.587 61.869 61.300 -0.030 0.000 1.417 135 I CB -1.023 36.960 38.000 -0.028 0.000 1.377 135 I HN 0.949 nan 8.210 nan 0.000 0.556 136 N N 4.978 123.665 118.700 -0.021 0.000 2.741 136 N HA -0.284 4.456 4.740 0.000 0.000 0.250 136 N C -0.141 175.357 175.510 -0.021 0.000 1.115 136 N CA 1.023 54.062 53.050 -0.018 0.000 0.724 136 N CB -1.079 37.399 38.487 -0.014 0.000 1.090 136 N HN 0.799 nan 8.380 nan 0.000 0.558 137 N N -0.715 117.970 118.700 -0.025 0.000 2.716 137 N HA -0.227 4.513 4.740 0.000 0.000 0.250 137 N C 0.457 175.950 175.510 -0.029 0.000 1.033 137 N CA 1.238 54.271 53.050 -0.028 0.000 0.727 137 N CB -0.654 37.818 38.487 -0.025 0.000 0.950 137 N HN 0.694 nan 8.380 nan 0.000 0.541 138 E N -0.466 119.716 120.200 -0.029 0.000 2.058 138 E HA -0.140 4.210 4.350 0.000 0.000 0.194 138 E C 1.094 177.674 176.600 -0.033 0.000 0.997 138 E CA 1.707 58.090 56.400 -0.028 0.000 0.801 138 E CB 0.101 29.784 29.700 -0.028 0.000 0.746 138 E HN 0.696 nan 8.360 nan 0.000 0.450 139 T N -1.377 113.154 114.554 -0.039 0.000 2.901 139 T HA 0.430 4.780 4.350 0.000 0.000 0.293 139 T C -2.703 171.966 174.700 -0.052 0.000 1.084 139 T CA -1.993 60.080 62.100 -0.046 0.000 1.008 139 T CB 2.170 71.008 68.868 -0.051 0.000 1.170 139 T HN -0.216 nan 8.240 nan 0.000 0.509 140 P HA 0.339 nan 4.420 nan 0.000 0.275 140 P C 0.475 177.727 177.300 -0.079 0.000 1.266 140 P CA -0.209 62.851 63.100 -0.066 0.000 0.793 140 P CB 0.064 31.721 31.700 -0.071 0.000 1.074 141 G N 0.102 108.852 108.800 -0.083 0.000 2.491 141 G HA2 0.375 4.335 3.960 0.000 0.000 0.242 141 G HA3 0.375 4.335 3.960 0.000 0.000 0.242 141 G C -0.335 174.482 174.900 -0.139 0.000 1.266 141 G CA -0.430 44.613 45.100 -0.095 0.000 0.844 141 G HN 0.295 nan 8.290 nan 0.000 0.571 142 I N 1.899 122.374 120.570 -0.158 0.000 2.297 142 I HA 0.268 4.438 4.170 0.000 0.000 0.291 142 I C 0.691 176.573 176.117 -0.392 0.000 1.033 142 I CA -0.367 60.763 61.300 -0.284 0.000 1.253 142 I CB 0.994 38.830 38.000 -0.273 0.000 1.396 142 I HN 0.267 nan 8.210 nan 0.000 0.476 143 R N 5.847 126.079 120.500 -0.446 0.000 2.390 143 R HA 0.544 4.884 4.340 0.000 0.000 0.291 143 R C -1.161 174.735 176.300 -0.672 0.000 1.070 143 R CA -0.472 55.355 56.100 -0.454 0.000 1.014 143 R CB 0.856 30.976 30.300 -0.301 0.000 1.007 143 R HN 0.446 nan 8.270 nan 0.000 0.466 144 Y N -0.235 119.641 120.300 -0.707 0.000 2.677 144 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 144 Y C -0.159 175.366 175.900 -0.624 0.000 1.154 144 Y CA -0.938 56.727 58.100 -0.725 0.000 1.070 144 Y CB 2.132 40.012 38.460 -0.967 0.000 1.294 144 Y HN 0.503 nan 8.280 nan 0.000 0.475 145 Q N -0.579 119.168 119.800 -0.090 0.000 2.435 145 Q HA 0.509 4.849 4.340 0.000 0.000 0.282 145 Q C -2.193 173.882 176.000 0.125 0.000 1.020 145 Q CA -1.124 54.743 55.803 0.108 0.000 0.820 145 Q CB 1.998 30.790 28.738 0.090 0.000 1.436 145 Q HN 0.596 nan 8.270 nan 0.000 0.395 146 Y N 1.199 121.654 120.300 0.259 0.000 2.336 146 Y HA 0.183 4.733 4.550 0.000 0.000 0.331 146 Y C 0.586 176.569 175.900 0.139 0.000 1.211 146 Y CA 0.560 58.784 58.100 0.205 0.000 1.346 146 Y CB 1.115 39.719 38.460 0.240 0.000 1.271 146 Y HN 0.801 nan 8.280 nan 0.000 0.538 147 N N -0.208 118.654 118.700 0.271 0.000 2.397 147 N HA 0.094 4.834 4.740 0.000 0.000 0.190 147 N C -0.537 175.106 175.510 0.221 0.000 1.099 147 N CA 0.121 53.284 53.050 0.189 0.000 0.876 147 N CB 0.665 39.218 38.487 0.109 0.000 1.143 147 N HN 0.364 nan 8.380 nan 0.000 0.468 148 V N -0.952 119.141 119.914 0.298 0.000 3.302 148 V HA 0.478 4.598 4.120 0.000 0.000 0.316 148 V C 0.309 176.614 176.094 0.351 0.000 1.111 148 V CA -1.282 61.211 62.300 0.321 0.000 1.029 148 V CB 0.772 32.821 31.823 0.376 0.000 1.170 148 V HN -0.064 nan 8.190 nan 0.000 0.452 149 L N 1.822 123.228 121.223 0.305 0.000 2.453 149 L HA 0.355 4.695 4.340 0.000 0.000 0.272 149 L C -2.260 174.696 176.870 0.143 0.000 1.182 149 L CA -1.107 53.842 54.840 0.182 0.000 0.858 149 L CB 0.558 42.654 42.059 0.062 0.000 1.120 149 L HN 0.515 nan 8.230 nan 0.000 0.474 150 P HA 0.204 nan 4.420 nan 0.000 0.284 150 P C -1.330 175.851 177.300 -0.199 0.000 1.258 150 P CA -0.720 62.145 63.100 -0.392 0.000 0.824 150 P CB 0.740 31.924 31.700 -0.860 0.000 1.038 151 Q N 1.077 120.876 119.800 -0.002 0.000 2.361 151 Q HA 0.459 4.800 4.340 0.000 0.000 0.250 151 Q C 0.709 176.800 176.000 0.151 0.000 1.023 151 Q CA 0.282 56.122 55.803 0.062 0.000 0.915 151 Q CB 0.089 28.902 28.738 0.126 0.000 1.238 151 Q HN 0.879 nan 8.270 nan 0.000 0.451 152 G N 2.706 111.566 108.800 0.101 0.000 2.813 152 G HA2 -0.186 3.774 3.960 0.000 0.000 0.194 152 G HA3 -0.186 3.774 3.960 0.000 0.000 0.194 152 G C -0.821 174.180 174.900 0.168 0.000 1.010 152 G CA -0.817 44.443 45.100 0.266 0.000 0.771 152 G HN 0.559 nan 8.290 nan 0.000 0.485 153 W N 3.298 124.365 121.300 -0.389 0.000 2.238 153 W HA 0.691 5.351 4.660 0.000 0.000 0.321 153 W C 1.037 177.310 176.519 -0.411 0.000 1.293 153 W CA -0.555 56.469 57.345 -0.534 0.000 1.204 153 W CB 0.969 29.956 29.460 -0.788 0.000 1.167 153 W HN 0.012 nan 8.180 nan 0.000 0.553 154 K N 2.884 122.838 120.400 -0.743 0.000 2.432 154 K HA 0.014 4.334 4.320 0.000 0.000 0.196 154 K C 1.846 177.780 176.600 -1.111 0.000 1.038 154 K CA 0.919 56.589 56.287 -1.028 0.000 0.986 154 K CB 0.000 31.565 32.500 -1.559 0.000 0.782 154 K HN 0.718 nan 8.250 nan 0.000 0.485 155 G N -0.046 107.662 108.800 -1.821 0.000 2.777 155 G HA2 -0.100 3.860 3.960 0.000 0.000 0.211 155 G HA3 -0.100 3.860 3.960 0.000 0.000 0.211 155 G C 1.286 175.477 174.900 -1.181 0.000 1.149 155 G CA 0.013 44.204 45.100 -1.514 0.000 0.785 155 G HN 0.110 nan 8.290 nan 0.000 0.536 156 S N 1.813 116.820 115.700 -1.155 0.000 2.355 156 S HA -0.063 4.407 4.470 0.000 0.000 0.222 156 S C -0.088 174.138 174.600 -0.623 0.000 1.031 156 S CA 1.285 58.982 58.200 -0.837 0.000 0.993 156 S CB -0.773 61.747 63.200 -1.133 0.000 0.859 156 S HN 0.314 nan 8.310 nan 0.000 0.453 157 P HA 0.093 nan 4.420 nan 0.000 0.221 157 P C 1.235 178.519 177.300 -0.028 0.000 1.150 157 P CA 1.138 64.204 63.100 -0.056 0.000 0.800 157 P CB -0.156 31.470 31.700 -0.124 0.000 0.787 158 A N -0.202 122.528 122.820 -0.150 0.000 1.898 158 A HA -0.135 4.185 4.320 0.000 0.000 0.216 158 A C 2.187 179.752 177.584 -0.032 0.000 1.181 158 A CA 1.380 53.352 52.037 -0.108 0.000 0.620 158 A CB -1.492 17.414 19.000 -0.157 0.000 0.819 158 A HN 0.142 nan 8.150 nan 0.000 0.442 159 I N -2.581 118.010 120.570 0.035 0.000 2.406 159 I HA -0.084 4.086 4.170 0.000 0.000 0.249 159 I C 2.051 178.262 176.117 0.157 0.000 1.122 159 I CA 0.803 62.173 61.300 0.117 0.000 1.431 159 I CB -0.170 37.917 38.000 0.145 0.000 1.087 159 I HN 0.313 nan 8.210 nan 0.000 0.424 160 F N 1.421 121.392 119.950 0.035 0.000 2.748 160 F HA -0.053 4.474 4.527 0.000 0.000 0.299 160 F C 2.417 178.234 175.800 0.029 0.000 1.154 160 F CA 0.739 58.790 58.000 0.085 0.000 1.446 160 F CB -0.282 38.867 39.000 0.250 0.000 1.112 160 F HN 0.031 nan 8.300 nan 0.000 0.584 161 Q N 0.122 119.911 119.800 -0.018 0.000 2.133 161 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 161 Q C 2.405 178.293 176.000 -0.186 0.000 0.991 161 Q CA 1.968 57.717 55.803 -0.090 0.000 0.867 161 Q CB -0.610 28.096 28.738 -0.052 0.000 0.911 161 Q HN 0.369 nan 8.270 nan 0.000 0.417 162 S N 0.465 116.056 115.700 -0.181 0.000 2.359 162 S HA -0.152 4.318 4.470 0.000 0.000 0.222 162 S C 2.107 176.535 174.600 -0.286 0.000 1.038 162 S CA 1.772 59.864 58.200 -0.180 0.000 1.051 162 S CB -0.318 62.809 63.200 -0.122 0.000 0.944 162 S HN 0.373 nan 8.310 nan 0.000 0.433 163 S N 0.966 116.375 115.700 -0.485 0.000 2.414 163 S HA 0.066 4.536 4.470 0.000 0.000 0.227 163 S C 1.817 175.997 174.600 -0.701 0.000 1.022 163 S CA 0.937 58.761 58.200 -0.627 0.000 0.958 163 S CB -0.300 62.396 63.200 -0.840 0.000 0.797 163 S HN 0.340 nan 8.310 nan 0.000 0.493 164 M N 2.966 122.104 119.600 -0.771 0.000 2.132 164 M HA -0.093 4.387 4.480 0.000 0.000 0.263 164 M C 2.173 178.313 176.300 -0.266 0.000 1.065 164 M CA 1.908 56.959 55.300 -0.416 0.000 1.122 164 M CB -1.402 31.095 32.600 -0.172 0.000 1.365 164 M HN 0.426 nan 8.290 nan 0.000 0.411 165 T N -2.392 112.024 114.554 -0.230 0.000 2.867 165 T HA -0.107 4.243 4.350 0.000 0.000 0.268 165 T C 1.895 176.477 174.700 -0.196 0.000 1.057 165 T CA 1.360 63.364 62.100 -0.160 0.000 1.136 165 T CB -0.451 68.352 68.868 -0.108 0.000 0.874 165 T HN 0.445 nan 8.240 nan 0.000 0.466 166 K N 0.769 121.004 120.400 -0.275 0.000 2.025 166 K HA 0.107 4.427 4.320 0.000 0.000 0.207 166 K C 2.277 178.546 176.600 -0.551 0.000 1.049 166 K CA 1.456 57.542 56.287 -0.334 0.000 0.933 166 K CB -0.376 31.914 32.500 -0.350 0.000 0.714 166 K HN 0.374 nan 8.250 nan 0.000 0.438 167 I N 1.130 121.272 120.570 -0.714 0.000 2.226 167 I HA -0.277 3.893 4.170 0.000 0.000 0.245 167 I C 2.071 177.960 176.117 -0.380 0.000 1.100 167 I CA 1.230 61.939 61.300 -0.984 0.000 1.374 167 I CB -0.146 37.483 38.000 -0.618 0.000 1.057 167 I HN 0.117 nan 8.210 nan 0.000 0.413 168 L N -0.102 120.994 121.223 -0.211 0.000 2.341 168 L HA -0.082 4.258 4.340 0.000 0.000 0.214 168 L C 2.348 179.216 176.870 -0.004 0.000 1.115 168 L CA 0.704 55.505 54.840 -0.066 0.000 0.820 168 L CB -0.439 41.581 42.059 -0.064 0.000 0.944 168 L HN 0.223 nan 8.230 nan 0.000 0.452 169 E N 0.487 120.663 120.200 -0.040 0.000 2.097 169 E HA -0.231 4.120 4.350 0.000 0.000 0.196 169 E C -0.635 175.994 176.600 0.048 0.000 1.000 169 E CA 1.469 57.869 56.400 0.000 0.000 0.804 169 E CB -0.689 28.998 29.700 -0.022 0.000 0.740 169 E HN 0.426 nan 8.360 nan 0.000 0.454 170 P HA -0.125 nan 4.420 nan 0.000 0.223 170 P C 0.828 178.165 177.300 0.062 0.000 1.151 170 P CA 0.838 64.031 63.100 0.155 0.000 0.787 170 P CB 0.022 31.941 31.700 0.366 0.000 0.788 171 F N 0.085 119.912 119.950 -0.205 0.000 2.270 171 F HA 0.031 4.558 4.527 0.000 0.000 0.295 171 F C 2.151 177.864 175.800 -0.145 0.000 1.087 171 F CA 1.059 58.871 58.000 -0.314 0.000 1.365 171 F CB -0.006 38.649 39.000 -0.576 0.000 1.056 171 F HN -0.321 nan 8.300 nan 0.000 0.506 172 R N 0.271 120.811 120.500 0.067 0.000 2.115 172 R HA -0.087 4.253 4.340 0.000 0.000 0.226 172 R C 2.121 178.396 176.300 -0.042 0.000 1.100 172 R CA 1.145 57.261 56.100 0.026 0.000 0.980 172 R CB -0.220 30.112 30.300 0.052 0.000 0.875 172 R HN 0.248 nan 8.270 nan 0.000 0.445 173 K N 0.753 121.131 120.400 -0.036 0.000 2.147 173 K HA -0.192 4.128 4.320 0.000 0.000 0.205 173 K C 1.733 178.290 176.600 -0.072 0.000 1.049 173 K CA 1.529 57.794 56.287 -0.036 0.000 0.936 173 K CB 0.092 32.588 32.500 -0.007 0.000 0.722 173 K HN 0.365 nan 8.250 nan 0.000 0.446 174 Q N -0.586 119.134 119.800 -0.134 0.000 2.219 174 Q HA 0.146 4.486 4.340 0.000 0.000 0.209 174 Q C -0.625 175.233 176.000 -0.237 0.000 0.854 174 Q CA 0.008 55.711 55.803 -0.167 0.000 0.960 174 Q CB 0.326 28.967 28.738 -0.162 0.000 1.116 174 Q HN 0.063 nan 8.270 nan 0.000 0.500 175 N N 0.871 119.422 118.700 -0.249 0.000 2.716 175 N HA 0.182 4.923 4.740 0.000 0.000 0.245 175 N C -2.621 172.828 175.510 -0.102 0.000 1.495 175 N CA -1.008 51.905 53.050 -0.228 0.000 0.759 175 N CB 1.751 39.981 38.487 -0.428 0.000 1.261 175 N HN 0.003 nan 8.380 nan 0.000 0.515 176 P HA -0.058 nan 4.420 nan 0.000 0.231 176 P C 0.646 177.938 177.300 -0.013 0.000 1.168 176 P CA 0.769 63.852 63.100 -0.029 0.000 0.779 176 P CB 0.225 31.908 31.700 -0.030 0.000 0.844 177 D N -0.569 119.821 120.400 -0.016 0.000 2.277 177 D HA -0.058 4.582 4.640 0.000 0.000 0.208 177 D C 0.674 176.987 176.300 0.022 0.000 0.962 177 D CA 0.435 54.433 54.000 -0.002 0.000 0.865 177 D CB -0.526 40.270 40.800 -0.008 0.000 0.939 177 D HN 0.195 nan 8.370 nan 0.000 0.510 178 I N 1.709 122.303 120.570 0.039 0.000 2.365 178 I HA 0.140 4.310 4.170 0.000 0.000 0.291 178 I C -0.129 176.045 176.117 0.096 0.000 1.004 178 I CA -1.086 60.269 61.300 0.091 0.000 1.311 178 I CB 1.970 40.060 38.000 0.150 0.000 1.401 178 I HN -0.208 nan 8.210 nan 0.000 0.491 179 V N 5.522 125.494 119.914 0.096 0.000 2.427 179 V HA 0.556 4.676 4.120 0.000 0.000 0.286 179 V C -0.335 175.835 176.094 0.126 0.000 1.034 179 V CA -0.608 61.744 62.300 0.087 0.000 0.893 179 V CB 1.308 33.157 31.823 0.045 0.000 0.982 179 V HN 0.460 nan 8.190 nan 0.000 0.452 180 I N 5.502 126.149 120.570 0.127 0.000 2.410 180 I HA 0.475 4.645 4.170 0.000 0.000 0.286 180 I C -1.020 175.223 176.117 0.209 0.000 1.009 180 I CA -0.418 60.971 61.300 0.148 0.000 1.111 180 I CB 1.695 39.748 38.000 0.087 0.000 1.262 180 I HN 0.721 nan 8.210 nan 0.000 0.443 181 Y N 5.963 126.335 120.300 0.120 0.000 2.429 181 Y HA 0.522 5.072 4.550 0.000 0.000 0.342 181 Y C -0.694 175.338 175.900 0.220 0.000 1.004 181 Y CA -1.016 57.160 58.100 0.127 0.000 1.075 181 Y CB 1.616 40.125 38.460 0.082 0.000 1.214 181 Y HN 0.535 nan 8.280 nan 0.000 0.455 182 Q N 5.453 124.990 119.800 -0.438 0.000 2.348 182 Q HA 0.281 4.621 4.340 0.000 0.000 0.265 182 Q C -2.242 173.392 176.000 -0.611 0.000 0.998 182 Q CA -0.810 54.795 55.803 -0.330 0.000 0.831 182 Q CB 1.148 29.818 28.738 -0.113 0.000 1.251 182 Q HN 0.789 nan 8.270 nan 0.000 0.456 183 Y N 5.896 125.986 120.300 -0.351 0.000 2.376 183 Y HA 0.279 4.829 4.550 0.000 0.000 0.326 183 Y C 0.271 176.197 175.900 0.043 0.000 0.970 183 Y CA -0.226 57.741 58.100 -0.222 0.000 1.248 183 Y CB 0.557 38.927 38.460 -0.151 0.000 1.117 183 Y HN 1.043 nan 8.280 nan 0.000 0.476 184 M N 1.389 120.751 119.600 -0.397 0.000 7.319 184 M HA -0.445 4.035 4.480 0.000 0.000 0.321 184 M C 0.544 176.896 176.300 0.088 0.000 0.480 184 M CA 2.348 57.538 55.300 -0.182 0.000 1.311 184 M CB -0.676 31.840 32.600 -0.139 0.000 0.421 184 M HN 0.643 nan 8.290 nan 0.000 0.817 185 D N 1.025 121.525 120.400 0.166 0.000 2.371 185 D HA 0.060 4.700 4.640 0.000 0.000 0.221 185 D C -0.161 176.184 176.300 0.075 0.000 0.986 185 D CA 0.879 54.967 54.000 0.146 0.000 0.899 185 D CB -0.341 40.520 40.800 0.101 0.000 0.902 185 D HN 0.361 nan 8.370 nan 0.000 0.530 186 D N 0.234 120.733 120.400 0.166 0.000 2.326 186 D HA 0.390 5.030 4.640 0.000 0.000 0.251 186 D C -0.394 175.976 176.300 0.116 0.000 1.023 186 D CA -0.607 53.469 54.000 0.128 0.000 0.966 186 D CB 2.443 43.375 40.800 0.220 0.000 1.156 186 D HN -0.127 nan 8.370 nan 0.000 0.494 187 L N 1.826 123.054 121.223 0.007 0.000 2.406 187 L HA 0.248 4.588 4.340 0.000 0.000 0.270 187 L C -1.606 175.264 176.870 0.001 0.000 0.982 187 L CA -0.563 54.307 54.840 0.050 0.000 0.843 187 L CB 0.978 43.031 42.059 -0.011 0.000 1.225 187 L HN 0.218 nan 8.230 nan 0.000 0.412 188 Y N 4.290 124.655 120.300 0.107 0.000 2.404 188 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 188 Y C 0.014 175.993 175.900 0.133 0.000 0.995 188 Y CA -0.539 57.652 58.100 0.151 0.000 1.201 188 Y CB 1.195 39.785 38.460 0.217 0.000 1.151 188 Y HN 0.220 nan 8.280 nan 0.000 0.517 189 V N 3.753 123.785 119.914 0.197 0.000 2.349 189 V HA 0.693 4.813 4.120 0.000 0.000 0.284 189 V C 0.322 176.561 176.094 0.242 0.000 1.014 189 V CA -0.819 61.582 62.300 0.168 0.000 0.826 189 V CB 1.249 33.111 31.823 0.065 0.000 1.009 189 V HN 0.906 nan 8.190 nan 0.000 0.431 190 G N 2.790 111.723 108.800 0.222 0.000 2.448 190 G HA2 0.769 4.729 3.960 0.000 0.000 0.324 190 G HA3 0.769 4.729 3.960 0.000 0.000 0.324 190 G C -0.542 174.476 174.900 0.196 0.000 1.203 190 G CA -0.349 44.880 45.100 0.215 0.000 0.954 190 G HN 0.927 nan 8.290 nan 0.000 0.480 191 S N -0.331 115.479 115.700 0.183 0.000 2.556 191 S HA 0.415 4.885 4.470 0.000 0.000 0.271 191 S C -0.872 173.758 174.600 0.050 0.000 1.135 191 S CA -0.777 57.512 58.200 0.148 0.000 0.858 191 S CB 2.405 65.769 63.200 0.273 0.000 1.114 191 S HN 0.318 nan 8.310 nan 0.000 0.468 192 D N 1.277 121.695 120.400 0.030 0.000 2.370 192 D HA 0.285 4.925 4.640 0.000 0.000 0.230 192 D C 0.102 176.403 176.300 0.003 0.000 1.143 192 D CA 0.115 54.112 54.000 -0.006 0.000 0.834 192 D CB -0.124 40.668 40.800 -0.014 0.000 0.944 192 D HN 0.310 nan 8.370 nan 0.000 0.504 193 L N 0.480 121.726 121.223 0.038 0.000 2.479 193 L HA 0.191 4.531 4.340 0.000 0.000 0.249 193 L C 0.862 177.752 176.870 0.032 0.000 1.178 193 L CA -0.434 54.435 54.840 0.050 0.000 0.811 193 L CB 0.368 42.487 42.059 0.100 0.000 1.187 193 L HN -0.162 nan 8.230 nan 0.000 0.480 194 E N -0.085 120.138 120.200 0.038 0.000 2.404 194 E HA 0.008 4.358 4.350 0.000 0.000 0.261 194 E C 1.036 177.671 176.600 0.058 0.000 1.074 194 E CA 0.462 56.878 56.400 0.026 0.000 0.917 194 E CB 0.348 30.062 29.700 0.024 0.000 0.965 194 E HN 0.473 nan 8.360 nan 0.000 0.433 195 I N 3.037 123.626 120.570 0.032 0.000 2.248 195 I HA -0.239 3.931 4.170 0.000 0.000 0.248 195 I C 1.521 177.707 176.117 0.114 0.000 1.107 195 I CA 2.194 63.532 61.300 0.063 0.000 1.373 195 I CB -0.255 37.761 38.000 0.027 0.000 1.055 195 I HN 0.736 nan 8.210 nan 0.000 0.418 196 G N -0.759 108.090 108.800 0.081 0.000 2.396 196 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 196 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 196 G C 1.478 176.428 174.900 0.084 0.000 1.166 196 G CA 0.315 45.462 45.100 0.077 0.000 0.793 196 G HN 0.441 nan 8.290 nan 0.000 0.533 197 Q N -0.812 119.038 119.800 0.084 0.000 2.230 197 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 197 Q C 2.118 178.182 176.000 0.106 0.000 0.963 197 Q CA 1.122 56.971 55.803 0.076 0.000 0.866 197 Q CB -0.122 28.652 28.738 0.060 0.000 0.931 197 Q HN 0.729 nan 8.270 nan 0.000 0.452 198 H N 0.876 119.977 119.070 0.051 0.000 2.270 198 H HA -0.011 4.545 4.556 0.000 0.000 0.299 198 H C 1.852 177.225 175.328 0.075 0.000 1.077 198 H CA 1.705 57.793 56.048 0.067 0.000 1.294 198 H CB 0.213 30.019 29.762 0.073 0.000 1.371 198 H HN -0.001 nan 8.280 nan 0.000 0.491 199 R N -0.668 119.903 120.500 0.119 0.000 2.133 199 R HA -0.150 4.190 4.340 0.000 0.000 0.247 199 R C 2.258 178.557 176.300 -0.002 0.000 1.151 199 R CA 2.113 58.242 56.100 0.049 0.000 0.971 199 R CB -0.517 29.842 30.300 0.098 0.000 0.866 199 R HN 0.609 nan 8.270 nan 0.000 0.447 200 T N -0.727 113.838 114.554 0.018 0.000 2.942 200 T HA 0.041 4.391 4.350 0.000 0.000 0.265 200 T C 1.702 176.420 174.700 0.029 0.000 1.062 200 T CA 0.370 62.483 62.100 0.022 0.000 1.139 200 T CB 0.071 68.958 68.868 0.031 0.000 0.883 200 T HN 0.015 nan 8.240 nan 0.000 0.468 201 K N 0.812 121.225 120.400 0.022 0.000 2.148 201 K HA 0.094 4.414 4.320 0.000 0.000 0.204 201 K C 2.151 178.806 176.600 0.091 0.000 1.050 201 K CA 0.552 56.894 56.287 0.092 0.000 0.942 201 K CB -0.317 32.236 32.500 0.089 0.000 0.724 201 K HN 0.349 nan 8.250 nan 0.000 0.446 202 I N 1.421 121.950 120.570 -0.069 0.000 2.252 202 I HA -0.189 3.981 4.170 0.000 0.000 0.245 202 I C 2.157 178.241 176.117 -0.056 0.000 1.102 202 I CA 1.139 62.370 61.300 -0.114 0.000 1.385 202 I CB -0.846 37.048 38.000 -0.176 0.000 1.064 202 I HN 0.148 nan 8.210 nan 0.000 0.414 203 E N 0.968 121.156 120.200 -0.020 0.000 2.118 203 E HA -0.219 4.131 4.350 0.000 0.000 0.195 203 E C 2.074 178.695 176.600 0.036 0.000 0.992 203 E CA 1.123 57.523 56.400 0.001 0.000 0.804 203 E CB -0.017 29.690 29.700 0.010 0.000 0.741 203 E HN 0.563 nan 8.360 nan 0.000 0.458 204 E N 0.512 120.766 120.200 0.091 0.000 2.106 204 E HA -0.095 4.255 4.350 0.000 0.000 0.192 204 E C 2.281 178.990 176.600 0.182 0.000 0.984 204 E CA 0.340 56.849 56.400 0.181 0.000 0.806 204 E CB -0.062 29.802 29.700 0.274 0.000 0.750 204 E HN 0.164 nan 8.360 nan 0.000 0.458 205 L N 0.761 121.983 121.223 -0.001 0.000 2.083 205 L HA -0.193 4.147 4.340 0.000 0.000 0.209 205 L C 2.449 179.226 176.870 -0.155 0.000 1.083 205 L CA 1.220 55.811 54.840 -0.414 0.000 0.752 205 L CB -0.061 41.598 42.059 -0.667 0.000 0.899 205 L HN 0.087 nan 8.230 nan 0.000 0.433 206 R N -0.782 119.673 120.500 -0.076 0.000 2.081 206 R HA -0.194 4.146 4.340 0.000 0.000 0.235 206 R C 2.289 178.596 176.300 0.013 0.000 1.131 206 R CA 1.639 57.715 56.100 -0.040 0.000 0.960 206 R CB -0.223 30.054 30.300 -0.038 0.000 0.856 206 R HN 0.515 nan 8.270 nan 0.000 0.436 207 Q N -0.909 118.920 119.800 0.048 0.000 2.084 207 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 207 Q C 2.002 178.072 176.000 0.118 0.000 0.978 207 Q CA 1.722 57.569 55.803 0.074 0.000 0.844 207 Q CB -0.233 28.558 28.738 0.088 0.000 0.898 207 Q HN 0.493 nan 8.270 nan 0.000 0.426 208 H N 0.723 119.841 119.070 0.080 0.000 2.352 208 H HA -0.103 4.453 4.556 0.000 0.000 0.299 208 H C 1.848 177.300 175.328 0.208 0.000 1.097 208 H CA 1.606 57.753 56.048 0.164 0.000 1.311 208 H CB -0.023 29.836 29.762 0.162 0.000 1.377 208 H HN 0.100 nan 8.280 nan 0.000 0.504 209 L N -0.877 120.440 121.223 0.158 0.000 2.095 209 L HA -0.089 4.251 4.340 0.000 0.000 0.204 209 L C 2.222 179.149 176.870 0.095 0.000 1.080 209 L CA 0.496 55.405 54.840 0.115 0.000 0.759 209 L CB -0.332 41.752 42.059 0.040 0.000 0.914 209 L HN 0.220 nan 8.230 nan 0.000 0.439 210 L N -0.246 121.007 121.223 0.050 0.000 2.265 210 L HA -0.152 4.188 4.340 0.000 0.000 0.215 210 L C 2.725 179.605 176.870 0.016 0.000 1.117 210 L CA 1.409 56.265 54.840 0.026 0.000 0.782 210 L CB -0.634 41.431 42.059 0.011 0.000 0.914 210 L HN 0.170 nan 8.230 nan 0.000 0.441 211 R N -1.496 119.010 120.500 0.009 0.000 2.062 211 R HA -0.149 4.191 4.340 0.000 0.000 0.226 211 R C 1.730 177.964 176.300 -0.111 0.000 1.125 211 R CA 1.209 57.267 56.100 -0.070 0.000 0.966 211 R CB -0.432 29.813 30.300 -0.093 0.000 0.861 211 R HN 0.371 nan 8.270 nan 0.000 0.433 212 W N -0.034 121.188 121.300 -0.130 0.000 3.077 212 W HA 0.135 4.795 4.660 0.000 0.000 0.245 212 W C 1.061 177.561 176.519 -0.032 0.000 1.316 212 W CA 1.040 58.329 57.345 -0.094 0.000 1.537 212 W CB 0.294 29.686 29.460 -0.114 0.000 1.131 212 W HN 0.499 nan 8.180 nan 0.000 0.695 213 G N -0.280 108.603 108.800 0.138 0.000 2.179 213 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 213 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 213 G C -0.150 174.799 174.900 0.082 0.000 0.990 213 G CA -0.258 44.901 45.100 0.099 0.000 0.646 213 G HN 0.113 nan 8.290 nan 0.000 0.517 214 L N 2.141 123.414 121.223 0.083 0.000 2.280 214 L HA 0.594 4.935 4.340 0.000 0.000 0.287 214 L C 0.326 177.191 176.870 -0.009 0.000 1.023 214 L CA -0.871 53.981 54.840 0.020 0.000 0.819 214 L CB 1.360 43.427 42.059 0.013 0.000 1.212 214 L HN 0.040 nan 8.230 nan 0.000 0.420 215 T N 0.919 115.454 114.554 -0.031 0.000 2.910 215 T HA 0.408 4.758 4.350 0.000 0.000 0.293 215 T C 0.286 174.948 174.700 -0.063 0.000 1.015 215 T CA -0.323 61.757 62.100 -0.035 0.000 1.094 215 T CB 1.170 70.024 68.868 -0.023 0.000 0.968 215 T HN 0.610 nan 8.240 nan 0.000 0.521 216 T N 3.449 117.968 114.554 -0.058 0.000 3.077 216 T HA 0.413 4.763 4.350 0.000 0.000 0.359 216 T C -2.341 172.317 174.700 -0.069 0.000 1.108 216 T CA -1.056 61.000 62.100 -0.074 0.000 1.170 216 T CB 0.824 69.646 68.868 -0.076 0.000 1.045 216 T HN 0.383 nan 8.240 nan 0.000 0.505 232 Y N 2.228 122.540 120.300 0.021 0.000 2.153 232 Y HA 0.103 4.653 4.550 0.000 0.000 0.289 232 Y C 1.649 177.532 175.900 -0.028 0.000 1.119 232 Y CA 1.592 59.692 58.100 0.000 0.000 1.116 232 Y CB 0.089 38.550 38.460 0.002 0.000 1.004 232 Y HN 0.574 nan 8.280 nan 0.000 0.501 233 E N 2.270 122.359 120.200 -0.185 0.000 2.481 233 E HA -0.051 4.299 4.350 0.000 0.000 0.263 233 E C -0.734 175.577 176.600 -0.482 0.000 0.992 233 E CA -0.108 56.108 56.400 -0.306 0.000 0.938 233 E CB 0.540 30.249 29.700 0.015 0.000 0.933 233 E HN 0.299 nan 8.360 nan 0.000 0.453 234 L N 3.355 124.368 121.223 -0.350 0.000 2.416 234 L HA 0.059 4.399 4.340 0.000 0.000 0.272 234 L C 0.426 177.059 176.870 -0.395 0.000 1.161 234 L CA 0.330 55.025 54.840 -0.241 0.000 0.845 234 L CB 0.159 42.289 42.059 0.118 0.000 1.119 234 L HN 0.413 nan 8.230 nan 0.000 0.464 235 H N 3.982 122.953 119.070 -0.165 0.000 2.697 235 H HA 0.247 4.803 4.556 0.000 0.000 0.270 235 H C -1.812 172.961 175.328 -0.925 0.000 1.188 235 H CA -2.188 53.629 56.048 -0.386 0.000 1.322 235 H CB 0.868 30.482 29.762 -0.247 0.000 1.405 235 H HN 0.398 nan 8.280 nan 0.000 0.502 236 P HA -0.199 nan 4.420 nan 0.000 0.216 236 P C 0.979 177.670 177.300 -1.015 0.000 1.167 236 P CA 1.420 63.596 63.100 -1.539 0.000 0.914 236 P CB 0.465 31.730 31.700 -0.725 0.000 0.793 237 D N -1.440 118.660 120.400 -0.500 0.000 2.378 237 D HA -0.063 4.577 4.640 0.000 0.000 0.227 237 D C 1.182 177.370 176.300 -0.188 0.000 1.012 237 D CA 0.754 54.598 54.000 -0.262 0.000 0.905 237 D CB -0.398 40.302 40.800 -0.167 0.000 0.895 237 D HN 0.262 nan 8.370 nan 0.000 0.532 238 K N -0.473 119.762 120.400 -0.275 0.000 2.410 238 K HA 0.026 4.346 4.320 0.000 0.000 0.200 238 K C 0.880 177.533 176.600 0.088 0.000 1.023 238 K CA -0.197 56.036 56.287 -0.090 0.000 1.149 238 K CB 0.475 32.949 32.500 -0.043 0.000 0.859 238 K HN 0.149 nan 8.250 nan 0.000 0.514 239 W N 1.493 122.835 121.300 0.071 0.000 2.848 239 W HA -0.030 4.630 4.660 0.000 0.000 0.288 239 W C 0.770 177.338 176.519 0.081 0.000 1.060 239 W CA 0.906 58.306 57.345 0.093 0.000 1.712 239 W CB -1.232 28.291 29.460 0.104 0.000 1.155 239 W HN 0.073 nan 8.180 nan 0.000 0.540 240 T N -0.193 114.551 114.554 0.318 0.000 0.542 240 T HA -0.198 4.152 4.350 0.000 0.000 0.774 240 T C -0.451 174.347 174.700 0.164 0.000 0.992 240 T CA -0.158 62.057 62.100 0.192 0.000 4.077 240 T CB -1.156 67.783 68.868 0.118 0.000 2.303 240 T HN -0.005 nan 8.240 nan 0.000 0.398 241 V N 4.588 124.583 119.914 0.135 0.000 2.475 241 V HA 0.225 4.345 4.120 0.000 0.000 0.292 241 V C 1.200 177.351 176.094 0.094 0.000 1.003 241 V CA 0.545 62.908 62.300 0.105 0.000 1.120 241 V CB -0.188 31.703 31.823 0.113 0.000 0.937 241 V HN 1.119 nan 8.190 nan 0.000 0.476 242 Q N 8.091 127.934 119.800 0.072 0.000 2.274 242 Q HA 0.584 4.924 4.340 0.000 0.000 0.256 242 Q C -2.231 173.842 176.000 0.122 0.000 0.927 242 Q CA -1.692 54.163 55.803 0.086 0.000 0.939 242 Q CB 0.837 29.618 28.738 0.072 0.000 1.201 242 Q HN 0.522 nan 8.270 nan 0.000 0.426 243 P HA 0.184 nan 4.420 nan 0.000 0.275 243 P C -0.518 176.887 177.300 0.175 0.000 1.266 243 P CA -0.492 62.702 63.100 0.156 0.000 0.793 243 P CB 0.724 32.493 31.700 0.116 0.000 1.074 244 I N 0.198 120.874 120.570 0.178 0.000 2.428 244 I HA 0.304 4.474 4.170 0.000 0.000 0.289 244 I C 0.579 176.740 176.117 0.073 0.000 1.019 244 I CA -0.504 60.875 61.300 0.131 0.000 1.351 244 I CB 1.017 39.095 38.000 0.130 0.000 1.412 244 I HN 0.101 nan 8.210 nan 0.000 0.513 245 V N 7.450 127.394 119.914 0.050 0.000 2.841 245 V HA 0.514 4.634 4.120 0.000 0.000 0.310 245 V C -0.667 175.441 176.094 0.023 0.000 1.090 245 V CA -0.658 61.662 62.300 0.033 0.000 0.930 245 V CB 2.680 34.526 31.823 0.040 0.000 1.014 245 V HN 0.544 nan 8.190 nan 0.000 0.425 246 L N 7.505 128.748 121.223 0.033 0.000 2.325 246 L HA 0.590 4.930 4.340 0.000 0.000 0.279 246 L C -1.959 174.963 176.870 0.087 0.000 1.054 246 L CA -1.680 53.199 54.840 0.064 0.000 0.804 246 L CB 1.586 43.690 42.059 0.074 0.000 1.200 246 L HN 0.534 nan 8.230 nan 0.000 0.436 247 P HA 0.088 nan 4.420 nan 0.000 0.272 247 P C -1.081 176.267 177.300 0.080 0.000 1.230 247 P CA -0.318 62.804 63.100 0.038 0.000 0.788 247 P CB 0.780 32.453 31.700 -0.045 0.000 0.949 248 E N 1.363 121.553 120.200 -0.017 0.000 2.256 248 E HA 0.207 4.557 4.350 0.000 0.000 0.243 248 E C -0.267 176.233 176.600 -0.168 0.000 0.925 248 E CA -0.710 55.694 56.400 0.006 0.000 0.748 248 E CB 0.911 30.630 29.700 0.033 0.000 1.206 248 E HN 0.208 nan 8.360 nan 0.000 0.428 249 K N 1.780 121.921 120.400 -0.432 0.000 2.098 249 K HA 0.179 4.499 4.320 0.000 0.000 0.261 249 K C 0.439 176.822 176.600 -0.361 0.000 0.987 249 K CA -0.432 55.468 56.287 -0.644 0.000 0.916 249 K CB 1.393 33.035 32.500 -1.431 0.000 1.039 249 K HN 0.380 nan 8.250 nan 0.000 0.455 250 D N 0.394 120.645 120.400 -0.247 0.000 2.120 250 D HA -0.072 4.568 4.640 0.000 0.000 0.202 250 D C 0.337 176.601 176.300 -0.061 0.000 0.972 250 D CA 1.188 55.129 54.000 -0.099 0.000 0.837 250 D CB 0.448 41.202 40.800 -0.077 0.000 0.989 250 D HN 0.549 nan 8.370 nan 0.000 0.469 251 S N -0.856 114.761 115.700 -0.140 0.000 2.526 251 S HA 0.512 4.982 4.470 0.000 0.000 0.293 251 S C -1.260 173.252 174.600 -0.147 0.000 1.092 251 S CA -0.960 57.219 58.200 -0.035 0.000 0.980 251 S CB 1.364 64.556 63.200 -0.014 0.000 1.048 251 S HN 0.057 nan 8.310 nan 0.000 0.483 252 W N 1.857 123.148 121.300 -0.014 0.000 2.520 252 W HA 0.591 5.251 4.660 0.000 0.000 0.323 252 W C 0.877 177.387 176.519 -0.015 0.000 1.062 252 W CA -0.359 56.977 57.345 -0.016 0.000 1.215 252 W CB 1.874 31.324 29.460 -0.016 0.000 1.340 252 W HN 0.908 nan 8.180 nan 0.000 0.516 253 T N -1.561 113.099 114.554 0.177 0.000 2.897 253 T HA 0.313 4.663 4.350 0.000 0.000 0.278 253 T C 0.795 175.570 174.700 0.125 0.000 0.981 253 T CA -0.679 61.486 62.100 0.108 0.000 0.973 253 T CB 1.148 70.042 68.868 0.043 0.000 1.092 253 T HN 0.193 nan 8.240 nan 0.000 0.543 254 V N 1.711 121.670 119.914 0.075 0.000 2.295 254 V HA -0.166 3.954 4.120 0.000 0.000 0.246 254 V C 2.895 179.024 176.094 0.059 0.000 1.049 254 V CA 2.332 64.667 62.300 0.058 0.000 1.024 254 V CB -1.189 30.654 31.823 0.034 0.000 0.648 254 V HN 0.992 nan 8.190 nan 0.000 0.447 255 N N 0.007 118.738 118.700 0.051 0.000 2.120 255 N HA -0.218 4.522 4.740 0.000 0.000 0.188 255 N C 1.503 177.053 175.510 0.066 0.000 1.024 255 N CA 1.787 54.861 53.050 0.041 0.000 0.852 255 N CB -0.056 38.443 38.487 0.020 0.000 1.003 255 N HN 0.469 nan 8.380 nan 0.000 0.424 256 D N 1.164 121.628 120.400 0.106 0.000 2.104 256 D HA -0.136 4.504 4.640 0.000 0.000 0.194 256 D C 2.043 178.507 176.300 0.274 0.000 0.994 256 D CA 0.760 54.874 54.000 0.190 0.000 0.830 256 D CB -0.298 40.652 40.800 0.249 0.000 0.959 256 D HN 0.351 nan 8.370 nan 0.000 0.452 257 I N 0.715 121.420 120.570 0.224 0.000 2.286 257 I HA -0.212 3.958 4.170 0.000 0.000 0.248 257 I C 2.200 178.344 176.117 0.044 0.000 1.115 257 I CA 1.156 62.511 61.300 0.092 0.000 1.392 257 I CB -1.006 37.007 38.000 0.022 0.000 1.065 257 I HN 0.130 nan 8.210 nan 0.000 0.418 258 Q N 0.790 120.619 119.800 0.048 0.000 2.079 258 Q HA -0.175 4.166 4.340 0.000 0.000 0.200 258 Q C 2.243 178.258 176.000 0.025 0.000 0.974 258 Q CA 1.349 57.168 55.803 0.027 0.000 0.840 258 Q CB -0.076 28.675 28.738 0.023 0.000 0.898 258 Q HN 0.462 nan 8.270 nan 0.000 0.430 259 K N 0.270 120.690 120.400 0.034 0.000 2.097 259 K HA -0.145 4.175 4.320 0.000 0.000 0.205 259 K C 1.992 178.602 176.600 0.016 0.000 1.050 259 K CA 0.783 57.076 56.287 0.011 0.000 0.938 259 K CB -0.099 32.406 32.500 0.007 0.000 0.718 259 K HN 0.065 nan 8.250 nan 0.000 0.442 260 L N 0.717 121.976 121.223 0.060 0.000 2.056 260 L HA -0.137 4.203 4.340 0.000 0.000 0.207 260 L C 1.945 178.820 176.870 0.009 0.000 1.078 260 L CA 1.429 56.300 54.840 0.052 0.000 0.749 260 L CB -0.221 41.876 42.059 0.063 0.000 0.901 260 L HN -0.107 nan 8.230 nan 0.000 0.433 261 V N -0.084 119.830 119.914 0.001 0.000 2.515 261 V HA -0.178 3.942 4.120 0.000 0.000 0.250 261 V C 2.543 178.657 176.094 0.033 0.000 1.058 261 V CA 1.606 63.906 62.300 0.000 0.000 1.064 261 V CB -1.397 30.422 31.823 -0.008 0.000 0.675 261 V HN 0.636 nan 8.190 nan 0.000 0.461 262 G N -0.598 108.223 108.800 0.035 0.000 2.433 262 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 262 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 262 G C 1.658 176.624 174.900 0.111 0.000 1.186 262 G CA 0.969 46.107 45.100 0.063 0.000 0.779 262 G HN 0.425 nan 8.290 nan 0.000 0.543 263 K N -0.267 120.160 120.400 0.044 0.000 2.020 263 K HA -0.031 4.289 4.320 0.000 0.000 0.212 263 K C 2.613 179.340 176.600 0.212 0.000 1.050 263 K CA 1.226 57.548 56.287 0.058 0.000 0.929 263 K CB -0.329 32.150 32.500 -0.035 0.000 0.714 263 K HN 0.289 nan 8.250 nan 0.000 0.443 264 L N 0.580 121.873 121.223 0.116 0.000 2.046 264 L HA -0.231 4.109 4.340 0.000 0.000 0.208 264 L C 2.266 179.204 176.870 0.114 0.000 1.077 264 L CA 1.320 56.215 54.840 0.092 0.000 0.747 264 L CB -0.547 41.524 42.059 0.020 0.000 0.896 264 L HN 0.304 nan 8.230 nan 0.000 0.432 265 N N -0.660 118.115 118.700 0.126 0.000 2.166 265 N HA -0.250 4.490 4.740 0.000 0.000 0.186 265 N C 1.677 177.273 175.510 0.144 0.000 1.019 265 N CA 1.329 54.441 53.050 0.103 0.000 0.856 265 N CB -0.206 38.340 38.487 0.098 0.000 0.993 265 N HN 0.333 nan 8.380 nan 0.000 0.426 266 W N 0.490 121.847 121.300 0.095 0.000 2.494 266 W HA 0.269 4.929 4.660 0.000 0.000 0.286 266 W C 2.222 178.678 176.519 -0.106 0.000 1.218 266 W CA 1.109 58.488 57.345 0.058 0.000 1.313 266 W CB -0.256 29.448 29.460 0.406 0.000 1.105 266 W HN 0.124 nan 8.180 nan 0.000 0.561 267 A N -0.174 122.860 122.820 0.357 0.000 2.019 267 A HA -0.216 4.104 4.320 0.000 0.000 0.219 267 A C 1.977 179.605 177.584 0.073 0.000 1.164 267 A CA 2.065 54.242 52.037 0.234 0.000 0.644 267 A CB -1.314 17.842 19.000 0.260 0.000 0.805 267 A HN 0.299 nan 8.150 nan 0.000 0.449 268 S N -0.599 115.087 115.700 -0.023 0.000 2.507 268 S HA -0.177 4.293 4.470 0.000 0.000 0.235 268 S C 1.638 176.082 174.600 -0.261 0.000 0.988 268 S CA 1.212 59.358 58.200 -0.090 0.000 0.944 268 S CB -0.401 62.748 63.200 -0.085 0.000 0.762 268 S HN 0.704 nan 8.310 nan 0.000 0.526 269 Q N 0.080 119.562 119.800 -0.529 0.000 2.378 269 Q HA 0.250 4.590 4.340 0.000 0.000 0.205 269 Q C 1.664 177.161 176.000 -0.839 0.000 0.954 269 Q CA 0.934 56.142 55.803 -0.991 0.000 0.901 269 Q CB -0.153 27.393 28.738 -1.986 0.000 0.981 269 Q HN 0.653 nan 8.270 nan 0.000 0.483 270 I N -1.430 118.857 120.570 -0.471 0.000 2.726 270 I HA -0.073 4.097 4.170 0.000 0.000 0.243 270 I C -0.074 175.877 176.117 -0.277 0.000 1.082 270 I CA 0.313 61.429 61.300 -0.306 0.000 1.447 270 I CB 0.372 38.233 38.000 -0.232 0.000 1.250 270 I HN -0.001 nan 8.210 nan 0.000 0.453 271 Y N 2.625 122.844 120.300 -0.134 0.000 2.504 271 Y HA 0.268 4.818 4.550 0.000 0.000 0.339 271 Y C -1.623 174.210 175.900 -0.112 0.000 0.974 271 Y CA -2.694 55.343 58.100 -0.104 0.000 1.232 271 Y CB -0.079 38.334 38.460 -0.078 0.000 1.108 271 Y HN 0.053 nan 8.280 nan 0.000 0.509 272 P HA -0.088 nan 4.420 nan 0.000 0.230 272 P C 1.267 178.564 177.300 -0.006 0.000 1.158 272 P CA 1.078 64.163 63.100 -0.024 0.000 0.769 272 P CB 0.342 32.017 31.700 -0.042 0.000 0.807 273 G N -0.023 108.791 108.800 0.024 0.000 2.813 273 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 273 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 273 G C 0.743 175.634 174.900 -0.014 0.000 1.150 273 G CA -0.233 44.871 45.100 0.007 0.000 0.785 273 G HN 0.249 nan 8.290 nan 0.000 0.535 274 I N 1.084 121.643 120.570 -0.018 0.000 2.517 274 I HA 0.181 4.351 4.170 0.000 0.000 0.285 274 I C -0.036 176.059 176.117 -0.037 0.000 1.106 274 I CA -0.201 61.075 61.300 -0.040 0.000 1.402 274 I CB 1.088 39.061 38.000 -0.045 0.000 1.399 274 I HN -0.148 nan 8.210 nan 0.000 0.535 275 K N 4.376 124.750 120.400 -0.042 0.000 2.123 275 K HA 0.404 4.724 4.320 0.000 0.000 0.259 275 K C 0.188 176.760 176.600 -0.046 0.000 0.960 275 K CA -0.406 55.856 56.287 -0.041 0.000 0.872 275 K CB 2.173 34.650 32.500 -0.039 0.000 1.079 275 K HN 0.315 nan 8.250 nan 0.000 0.440 276 V N 2.774 122.663 119.914 -0.042 0.000 3.548 276 V HA 0.073 4.193 4.120 0.000 0.000 0.279 276 V C 1.604 177.668 176.094 -0.049 0.000 1.446 276 V CA 0.408 62.680 62.300 -0.046 0.000 1.023 276 V CB -0.075 31.729 31.823 -0.032 0.000 0.820 276 V HN 0.716 nan 8.190 nan 0.000 0.438 277 R N 0.151 120.626 120.500 -0.042 0.000 2.196 277 R HA -0.289 4.051 4.340 0.000 0.000 0.244 277 R C 2.113 178.387 176.300 -0.045 0.000 1.121 277 R CA 2.558 58.635 56.100 -0.038 0.000 0.930 277 R CB -0.348 29.932 30.300 -0.034 0.000 0.890 277 R HN 0.465 nan 8.270 nan 0.000 0.435 278 Q N 0.156 119.924 119.800 -0.053 0.000 2.364 278 Q HA -0.089 4.251 4.340 0.000 0.000 0.207 278 Q C 2.161 178.115 176.000 -0.078 0.000 0.970 278 Q CA 0.974 56.740 55.803 -0.061 0.000 0.888 278 Q CB 0.033 28.733 28.738 -0.063 0.000 0.951 278 Q HN 0.444 nan 8.270 nan 0.000 0.469 279 L N -1.096 120.074 121.223 -0.089 0.000 2.240 279 L HA -0.100 4.240 4.340 0.000 0.000 0.211 279 L C 2.249 179.073 176.870 -0.076 0.000 1.106 279 L CA 0.442 55.215 54.840 -0.110 0.000 0.793 279 L CB -0.065 41.916 42.059 -0.131 0.000 0.927 279 L HN 0.178 nan 8.230 nan 0.000 0.446 280 C N -0.747 118.520 119.300 -0.054 0.000 2.468 280 C HA -0.074 4.386 4.460 0.000 0.000 0.277 280 C C 2.686 177.657 174.990 -0.032 0.000 1.400 280 C CA 0.268 59.264 59.018 -0.036 0.000 1.770 280 C CB -0.477 27.247 27.740 -0.028 0.000 1.905 280 C HN 0.393 nan 8.230 nan 0.000 0.519 281 K N 0.672 121.049 120.400 -0.038 0.000 2.217 281 K HA 0.037 4.357 4.320 0.000 0.000 0.202 281 K C 1.651 178.232 176.600 -0.031 0.000 1.051 281 K CA 0.848 57.116 56.287 -0.032 0.000 0.952 281 K CB -0.041 32.438 32.500 -0.034 0.000 0.736 281 K HN 0.484 nan 8.250 nan 0.000 0.453 282 L N 0.658 121.857 121.223 -0.040 0.000 2.313 282 L HA -0.027 4.313 4.340 0.000 0.000 0.214 282 L C 0.568 177.426 176.870 -0.021 0.000 1.119 282 L CA 0.447 55.266 54.840 -0.036 0.000 0.809 282 L CB 0.058 42.083 42.059 -0.056 0.000 0.933 282 L HN 0.086 nan 8.230 nan 0.000 0.449 283 L N 0.927 122.137 121.223 -0.020 0.000 2.494 283 L HA 0.318 4.658 4.340 0.000 0.000 0.251 283 L C 0.079 176.944 176.870 -0.009 0.000 1.119 283 L CA 0.058 54.892 54.840 -0.010 0.000 1.026 283 L CB 0.228 42.282 42.059 -0.009 0.000 1.370 283 L HN 0.063 nan 8.230 nan 0.000 0.426 284 R N 1.916 122.412 120.500 -0.007 0.000 2.409 284 R HA 0.682 5.022 4.340 0.000 0.000 0.313 284 R C -0.161 176.138 176.300 -0.003 0.000 0.953 284 R CA -0.137 55.960 56.100 -0.006 0.000 0.849 284 R CB 1.754 32.050 30.300 -0.008 0.000 1.171 284 R HN 0.553 nan 8.270 nan 0.000 0.458 285 G N 1.634 110.434 108.800 -0.001 0.000 2.692 285 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 285 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 285 G C -0.332 174.570 174.900 0.002 0.000 1.243 285 G CA -0.400 44.700 45.100 0.000 0.000 0.782 285 G HN 0.636 nan 8.290 nan 0.000 0.625 286 T N 0.212 114.768 114.554 0.003 0.000 2.978 286 T HA 0.517 4.867 4.350 0.000 0.000 0.278 286 T C 0.449 175.152 174.700 0.005 0.000 0.945 286 T CA -0.159 61.944 62.100 0.004 0.000 1.070 286 T CB 0.450 69.321 68.868 0.004 0.000 0.948 286 T HN 0.591 nan 8.240 nan 0.000 0.617 287 K N 2.339 122.743 120.400 0.006 0.000 2.087 287 K HA 0.674 4.994 4.320 0.000 0.000 0.255 287 K C 0.357 176.962 176.600 0.009 0.000 0.988 287 K CA -0.803 55.489 56.287 0.008 0.000 0.915 287 K CB 1.433 33.940 32.500 0.010 0.000 1.043 287 K HN 0.717 nan 8.250 nan 0.000 0.457 288 A N 1.824 124.649 122.820 0.009 0.000 2.388 288 A HA 0.137 4.457 4.320 0.000 0.000 0.257 288 A C 1.141 178.732 177.584 0.011 0.000 1.095 288 A CA -0.386 51.656 52.037 0.008 0.000 0.791 288 A CB 0.123 19.127 19.000 0.006 0.000 1.029 288 A HN 0.564 nan 8.150 nan 0.000 0.489 289 L N 2.183 123.411 121.223 0.009 0.000 2.189 289 L HA -0.133 4.207 4.340 0.000 0.000 0.214 289 L C 2.588 179.466 176.870 0.013 0.000 1.097 289 L CA 2.760 57.607 54.840 0.011 0.000 0.764 289 L CB -0.980 41.083 42.059 0.007 0.000 0.900 289 L HN 0.929 nan 8.230 nan 0.000 0.436 290 T N -4.428 110.131 114.554 0.009 0.000 3.145 290 T HA 0.085 4.435 4.350 0.000 0.000 0.255 290 T C 0.653 175.359 174.700 0.010 0.000 1.039 290 T CA -0.418 61.685 62.100 0.006 0.000 0.928 290 T CB -0.205 68.663 68.868 -0.001 0.000 1.029 290 T HN 0.262 nan 8.240 nan 0.000 0.554 291 E N 1.901 122.110 120.200 0.016 0.000 2.259 291 E HA 0.286 4.636 4.350 0.000 0.000 0.281 291 E C -0.640 175.977 176.600 0.029 0.000 1.037 291 E CA -0.513 55.898 56.400 0.018 0.000 0.854 291 E CB 1.083 30.792 29.700 0.016 0.000 1.051 291 E HN 0.179 nan 8.360 nan 0.000 0.409 292 V N 7.094 127.025 119.914 0.028 0.000 2.421 292 V HA 0.096 4.216 4.120 0.000 0.000 0.271 292 V C 0.466 176.591 176.094 0.052 0.000 1.031 292 V CA 0.208 62.533 62.300 0.043 0.000 1.032 292 V CB -0.189 31.652 31.823 0.031 0.000 1.009 292 V HN 0.550 nan 8.190 nan 0.000 0.477 293 I N 8.465 129.081 120.570 0.076 0.000 2.312 293 I HA 0.358 4.528 4.170 0.000 0.000 0.290 293 I C -1.856 174.311 176.117 0.083 0.000 1.008 293 I CA -1.808 59.531 61.300 0.064 0.000 1.226 293 I CB 1.921 39.950 38.000 0.048 0.000 1.371 293 I HN 0.449 nan 8.210 nan 0.000 0.468 294 P HA 0.214 nan 4.420 nan 0.000 0.277 294 P C -0.823 176.495 177.300 0.029 0.000 1.240 294 P CA -0.571 62.568 63.100 0.065 0.000 0.798 294 P CB 1.250 32.977 31.700 0.045 0.000 0.979 295 L N 2.082 123.317 121.223 0.020 0.000 2.349 295 L HA 0.266 4.606 4.340 0.000 0.000 0.275 295 L C 1.460 178.310 176.870 -0.034 0.000 1.115 295 L CA 0.439 55.252 54.840 -0.044 0.000 0.820 295 L CB 0.334 42.338 42.059 -0.091 0.000 1.135 295 L HN 0.515 nan 8.230 nan 0.000 0.445 296 T N -1.155 113.369 114.554 -0.051 0.000 2.816 296 T HA 0.213 4.563 4.350 0.000 0.000 0.282 296 T C 1.020 175.695 174.700 -0.041 0.000 0.993 296 T CA -0.472 61.605 62.100 -0.038 0.000 0.994 296 T CB 0.760 69.605 68.868 -0.038 0.000 1.025 296 T HN 0.623 nan 8.240 nan 0.000 0.529 297 E N 0.497 120.679 120.200 -0.029 0.000 2.058 297 E HA -0.182 4.168 4.350 0.000 0.000 0.194 297 E C 1.921 178.500 176.600 -0.035 0.000 0.997 297 E CA 1.876 58.260 56.400 -0.027 0.000 0.801 297 E CB -0.128 29.560 29.700 -0.019 0.000 0.746 297 E HN 0.852 nan 8.360 nan 0.000 0.450 298 E N -0.358 119.818 120.200 -0.039 0.000 2.216 298 E HA 0.006 4.356 4.350 0.000 0.000 0.192 298 E C 1.746 178.309 176.600 -0.061 0.000 0.988 298 E CA 0.812 57.186 56.400 -0.044 0.000 0.834 298 E CB -0.042 29.635 29.700 -0.038 0.000 0.772 298 E HN 0.325 nan 8.360 nan 0.000 0.479 299 A N 1.327 124.102 122.820 -0.075 0.000 1.930 299 A HA -0.166 4.154 4.320 0.000 0.000 0.217 299 A C 2.030 179.536 177.584 -0.130 0.000 1.175 299 A CA 1.074 53.045 52.037 -0.111 0.000 0.627 299 A CB -0.202 18.722 19.000 -0.126 0.000 0.815 299 A HN 0.037 nan 8.150 nan 0.000 0.443 300 E N -0.579 119.560 120.200 -0.102 0.000 2.150 300 E HA -0.148 4.202 4.350 0.000 0.000 0.193 300 E C 1.910 178.470 176.600 -0.068 0.000 0.985 300 E CA 0.991 57.338 56.400 -0.087 0.000 0.814 300 E CB -0.235 29.435 29.700 -0.049 0.000 0.752 300 E HN 0.502 nan 8.360 nan 0.000 0.466 301 L N 1.379 122.568 121.223 -0.058 0.000 2.109 301 L HA -0.083 4.257 4.340 0.000 0.000 0.207 301 L C 2.130 178.966 176.870 -0.056 0.000 1.086 301 L CA 1.741 56.554 54.840 -0.046 0.000 0.760 301 L CB -0.293 41.744 42.059 -0.037 0.000 0.910 301 L HN 0.023 nan 8.230 nan 0.000 0.437 302 E N -0.805 119.352 120.200 -0.071 0.000 2.208 302 E HA -0.181 4.169 4.350 0.000 0.000 0.193 302 E C 2.214 178.758 176.600 -0.094 0.000 0.988 302 E CA 0.581 56.934 56.400 -0.077 0.000 0.828 302 E CB -0.009 29.641 29.700 -0.082 0.000 0.763 302 E HN 0.560 nan 8.360 nan 0.000 0.478 303 L N 0.408 121.562 121.223 -0.116 0.000 1.948 303 L HA -0.168 4.172 4.340 0.000 0.000 0.212 303 L C 2.456 179.280 176.870 -0.078 0.000 1.074 303 L CA 1.678 56.439 54.840 -0.132 0.000 0.753 303 L CB -0.540 41.416 42.059 -0.171 0.000 0.888 303 L HN 0.187 nan 8.230 nan 0.000 0.432 304 A N -0.862 121.925 122.820 -0.055 0.000 2.019 304 A HA -0.274 4.046 4.320 0.000 0.000 0.219 304 A C 2.125 179.685 177.584 -0.039 0.000 1.164 304 A CA 1.856 53.874 52.037 -0.032 0.000 0.644 304 A CB -0.550 18.440 19.000 -0.018 0.000 0.805 304 A HN 0.635 nan 8.150 nan 0.000 0.449 305 E N -0.296 119.875 120.200 -0.047 0.000 2.152 305 E HA -0.151 4.199 4.350 0.000 0.000 0.192 305 E C 1.566 178.127 176.600 -0.065 0.000 0.983 305 E CA 0.847 57.219 56.400 -0.047 0.000 0.818 305 E CB -0.050 29.623 29.700 -0.044 0.000 0.758 305 E HN 0.561 nan 8.360 nan 0.000 0.467 306 N N 0.598 119.251 118.700 -0.078 0.000 2.216 306 N HA -0.092 4.648 4.740 0.000 0.000 0.183 306 N C 1.707 177.143 175.510 -0.123 0.000 1.017 306 N CA 0.672 53.661 53.050 -0.103 0.000 0.861 306 N CB -0.179 38.252 38.487 -0.095 0.000 0.986 306 N HN 0.118 nan 8.380 nan 0.000 0.428 307 R N 0.938 121.386 120.500 -0.085 0.000 2.120 307 R HA -0.030 4.310 4.340 0.000 0.000 0.234 307 R C 1.553 177.807 176.300 -0.078 0.000 1.123 307 R CA 0.799 56.856 56.100 -0.070 0.000 0.975 307 R CB 0.129 30.412 30.300 -0.029 0.000 0.866 307 R HN 0.233 nan 8.270 nan 0.000 0.446 308 E N 0.455 120.612 120.200 -0.071 0.000 2.106 308 E HA -0.145 4.205 4.350 0.000 0.000 0.192 308 E C 1.905 178.454 176.600 -0.085 0.000 0.984 308 E CA 1.042 57.410 56.400 -0.055 0.000 0.806 308 E CB 0.000 29.679 29.700 -0.035 0.000 0.750 308 E HN 0.395 nan 8.360 nan 0.000 0.458 309 I N 0.491 120.971 120.570 -0.150 0.000 2.676 309 I HA -0.175 3.995 4.170 0.000 0.000 0.259 309 I C 2.000 177.832 176.117 -0.475 0.000 1.194 309 I CA 0.557 61.714 61.300 -0.238 0.000 1.473 309 I CB -0.075 37.777 38.000 -0.248 0.000 1.096 309 I HN -0.026 nan 8.210 nan 0.000 0.443 310 L N 0.164 121.137 121.223 -0.416 0.000 2.558 310 L HA 0.052 4.392 4.340 0.000 0.000 0.225 310 L C 2.283 179.091 176.870 -0.103 0.000 1.128 310 L CA 0.451 55.056 54.840 -0.392 0.000 0.868 310 L CB -0.286 41.612 42.059 -0.269 0.000 1.006 310 L HN 0.112 nan 8.230 nan 0.000 0.454 311 K N 0.228 120.589 120.400 -0.065 0.000 2.166 311 K HA -0.003 4.317 4.320 0.000 0.000 0.201 311 K C 0.368 176.997 176.600 0.048 0.000 1.052 311 K CA 0.479 56.770 56.287 0.007 0.000 0.969 311 K CB 0.448 32.951 32.500 0.004 0.000 0.761 311 K HN -0.015 nan 8.250 nan 0.000 0.459 312 E N 1.848 122.077 120.200 0.049 0.000 2.109 312 E HA 0.149 4.499 4.350 0.000 0.000 0.278 312 E C -2.475 174.205 176.600 0.135 0.000 0.954 312 E CA -2.862 53.596 56.400 0.097 0.000 0.779 312 E CB 1.099 30.866 29.700 0.111 0.000 1.093 312 E HN -0.007 nan 8.360 nan 0.000 0.401 313 P HA -0.088 nan 4.420 nan 0.000 0.270 313 P C -0.130 177.127 177.300 -0.072 0.000 1.227 313 P CA -0.340 62.840 63.100 0.134 0.000 0.788 313 P CB 0.693 32.458 31.700 0.108 0.000 0.926 314 V N 2.990 122.783 119.914 -0.201 0.000 2.509 314 V HA -0.054 4.066 4.120 0.000 0.000 0.297 314 V C 0.198 176.170 176.094 -0.203 0.000 1.014 314 V CA 0.328 62.408 62.300 -0.366 0.000 1.127 314 V CB -1.325 30.195 31.823 -0.506 0.000 0.925 314 V HN 0.465 nan 8.190 nan 0.000 0.480 315 H N 4.949 123.990 119.070 -0.047 0.000 2.511 315 H HA 0.584 5.140 4.556 0.000 0.000 0.346 315 H C 1.090 176.358 175.328 -0.100 0.000 1.128 315 H CA -0.092 55.934 56.048 -0.038 0.000 1.342 315 H CB 1.261 31.028 29.762 0.009 0.000 1.470 315 H HN 1.084 nan 8.280 nan 0.000 0.546 316 G N 1.278 110.072 108.800 -0.009 0.000 2.270 316 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 316 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 316 G C -0.329 174.121 174.900 -0.750 0.000 1.079 316 G CA 0.006 44.946 45.100 -0.267 0.000 0.807 316 G HN 0.730 nan 8.290 nan 0.000 0.492 317 V N -1.260 118.346 119.914 -0.513 0.000 2.266 317 V HA 0.767 4.888 4.120 0.000 0.000 0.271 317 V C -0.242 175.686 176.094 -0.276 0.000 1.032 317 V CA -1.669 60.368 62.300 -0.438 0.000 0.806 317 V CB -0.404 31.325 31.823 -0.155 0.000 1.052 317 V HN 0.760 nan 8.190 nan 0.000 0.449 318 Y N 2.734 123.078 120.300 0.074 0.000 2.364 318 Y HA 0.724 5.274 4.550 0.000 0.000 0.340 318 Y C -0.366 175.586 175.900 0.087 0.000 0.975 318 Y CA -2.563 55.594 58.100 0.095 0.000 1.089 318 Y CB 0.656 39.151 38.460 0.058 0.000 1.192 318 Y HN 0.596 nan 8.280 nan 0.000 0.454 319 Y N 2.784 123.182 120.300 0.163 0.000 2.497 319 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 319 Y C -0.338 175.595 175.900 0.054 0.000 1.199 319 Y CA -0.217 57.902 58.100 0.032 0.000 1.425 319 Y CB 0.755 39.259 38.460 0.074 0.000 1.291 319 Y HN 0.772 nan 8.280 nan 0.000 0.562 320 D N 8.146 128.122 120.400 -0.707 0.000 2.420 320 D HA 0.257 4.897 4.640 0.000 0.000 0.255 320 D C -2.060 173.753 176.300 -0.811 0.000 1.185 320 D CA -2.291 51.399 54.000 -0.517 0.000 0.904 320 D CB 1.474 42.118 40.800 -0.260 0.000 1.102 320 D HN 0.356 nan 8.370 nan 0.000 0.534 321 P HA -0.188 nan 4.420 nan 0.000 0.223 321 P C 0.951 178.134 177.300 -0.195 0.000 1.140 321 P CA 0.910 63.779 63.100 -0.385 0.000 0.783 321 P CB 0.290 31.962 31.700 -0.046 0.000 0.759 322 S N -2.165 113.412 115.700 -0.205 0.000 2.468 322 S HA 0.084 4.554 4.470 0.000 0.000 0.226 322 S C 1.071 175.591 174.600 -0.132 0.000 1.051 322 S CA -0.119 58.006 58.200 -0.126 0.000 0.943 322 S CB -0.323 62.813 63.200 -0.107 0.000 0.810 322 S HN 0.035 nan 8.310 nan 0.000 0.509 323 K N 2.181 122.467 120.400 -0.189 0.000 2.237 323 K HA 0.239 4.559 4.320 0.000 0.000 0.270 323 K C -0.719 175.780 176.600 -0.168 0.000 1.015 323 K CA -0.308 55.880 56.287 -0.165 0.000 0.949 323 K CB 0.321 32.719 32.500 -0.171 0.000 0.976 323 K HN 0.319 nan 8.250 nan 0.000 0.472 324 D N 1.603 121.929 120.400 -0.124 0.000 2.341 324 D HA 0.059 4.699 4.640 0.000 0.000 0.245 324 D C -0.343 175.848 176.300 -0.181 0.000 1.106 324 D CA -0.219 53.711 54.000 -0.118 0.000 0.905 324 D CB 0.909 41.653 40.800 -0.093 0.000 1.202 324 D HN 0.004 nan 8.370 nan 0.000 0.426 325 L N 3.062 124.168 121.223 -0.195 0.000 2.305 325 L HA 0.374 4.714 4.340 0.000 0.000 0.281 325 L C -0.197 176.437 176.870 -0.393 0.000 1.085 325 L CA -0.127 54.525 54.840 -0.313 0.000 0.813 325 L CB 0.742 42.623 42.059 -0.296 0.000 1.157 325 L HN 0.262 nan 8.230 nan 0.000 0.436 326 I N 3.504 123.741 120.570 -0.556 0.000 2.569 326 I HA 0.718 4.888 4.170 0.000 0.000 0.296 326 I C -0.393 175.224 176.117 -0.835 0.000 1.028 326 I CA -0.451 60.438 61.300 -0.685 0.000 1.082 326 I CB 2.015 39.557 38.000 -0.763 0.000 1.264 326 I HN 0.683 nan 8.210 nan 0.000 0.429 327 A N 5.015 127.413 122.820 -0.703 0.000 2.398 327 A HA 0.722 5.042 4.320 0.000 0.000 0.301 327 A C -1.060 176.348 177.584 -0.294 0.000 1.041 327 A CA -0.557 51.133 52.037 -0.577 0.000 0.711 327 A CB 1.081 19.589 19.000 -0.820 0.000 1.240 327 A HN 0.708 nan 8.150 nan 0.000 0.420 328 E N 1.713 121.861 120.200 -0.087 0.000 2.171 328 E HA 0.597 4.947 4.350 0.000 0.000 0.271 328 E C -1.063 175.613 176.600 0.127 0.000 0.916 328 E CA -0.387 56.052 56.400 0.065 0.000 0.774 328 E CB 2.214 32.003 29.700 0.148 0.000 1.128 328 E HN 0.624 nan 8.360 nan 0.000 0.403 329 I N 2.092 122.771 120.570 0.183 0.000 2.562 329 I HA 0.274 4.444 4.170 0.000 0.000 0.301 329 I C -0.534 175.731 176.117 0.247 0.000 1.003 329 I CA -0.897 60.560 61.300 0.261 0.000 1.127 329 I CB 1.728 39.914 38.000 0.310 0.000 1.304 329 I HN 0.337 nan 8.210 nan 0.000 0.446 330 Q N 4.002 123.959 119.800 0.261 0.000 2.321 330 Q HA 0.337 4.677 4.340 0.000 0.000 0.270 330 Q C -0.844 175.200 176.000 0.074 0.000 1.032 330 Q CA -0.752 55.154 55.803 0.171 0.000 0.784 330 Q CB 2.436 31.266 28.738 0.153 0.000 1.264 330 Q HN 0.322 nan 8.270 nan 0.000 0.448 331 K N 2.203 122.516 120.400 -0.145 0.000 2.316 331 K HA 0.107 4.427 4.320 0.000 0.000 0.289 331 K C 0.004 176.332 176.600 -0.454 0.000 1.070 331 K CA -0.025 55.832 56.287 -0.718 0.000 0.928 331 K CB 0.704 32.757 32.500 -0.746 0.000 1.039 331 K HN 0.580 nan 8.250 nan 0.000 0.480 332 Q N 2.530 122.042 119.800 -0.480 0.000 2.356 332 Q HA 0.130 4.470 4.340 0.000 0.000 0.205 332 Q C 0.558 176.412 176.000 -0.243 0.000 0.901 332 Q CA 0.545 56.197 55.803 -0.252 0.000 0.938 332 Q CB 0.854 29.515 28.738 -0.128 0.000 1.081 332 Q HN 1.004 nan 8.270 nan 0.000 0.517 333 G N 1.506 110.094 108.800 -0.353 0.000 2.758 333 G HA2 -0.282 3.678 3.960 0.000 0.000 0.686 333 G HA3 -0.282 3.678 3.960 0.000 0.000 0.686 333 G C -0.445 174.377 174.900 -0.131 0.000 1.389 333 G CA -0.158 44.811 45.100 -0.218 0.000 0.845 333 G HN 0.260 nan 8.290 nan 0.000 0.572 334 Q N -1.675 118.086 119.800 -0.065 0.000 2.494 334 Q HA -0.046 4.294 4.340 0.000 0.000 0.266 334 Q C 1.930 177.942 176.000 0.020 0.000 1.053 334 Q CA 2.677 58.471 55.803 -0.016 0.000 1.029 334 Q CB -1.683 27.043 28.738 -0.020 0.000 1.423 334 Q HN 2.847 nan 8.270 nan 0.000 0.516 335 G N -1.760 107.072 108.800 0.054 0.000 2.176 335 G HA2 -0.345 3.615 3.960 0.000 0.000 0.253 335 G HA3 -0.345 3.615 3.960 0.000 0.000 0.253 335 G C -0.031 175.021 174.900 0.254 0.000 0.979 335 G CA 0.284 45.500 45.100 0.193 0.000 0.641 335 G HN 0.277 nan 8.290 nan 0.000 0.530 336 Q N -0.820 119.013 119.800 0.054 0.000 2.243 336 Q HA 0.663 5.003 4.340 0.000 0.000 0.252 336 Q C -0.888 175.076 176.000 -0.059 0.000 0.909 336 Q CA -0.100 55.758 55.803 0.092 0.000 0.922 336 Q CB 0.686 29.437 28.738 0.022 0.000 1.215 336 Q HN 0.385 nan 8.270 nan 0.000 0.427 337 W N 1.172 122.599 121.300 0.212 0.000 2.968 337 W HA 0.391 5.051 4.660 0.000 0.000 0.337 337 W C -0.645 176.028 176.519 0.257 0.000 1.060 337 W CA -0.737 56.755 57.345 0.245 0.000 1.240 337 W CB 1.304 30.962 29.460 0.330 0.000 1.370 337 W HN 0.542 nan 8.180 nan 0.000 0.459 338 T N 0.069 114.829 114.554 0.342 0.000 2.929 338 T HA 0.801 5.151 4.350 0.000 0.000 0.284 338 T C -0.915 173.914 174.700 0.215 0.000 1.014 338 T CA -0.516 61.709 62.100 0.208 0.000 1.051 338 T CB 1.492 70.402 68.868 0.069 0.000 1.028 338 T HN 0.368 nan 8.240 nan 0.000 0.485 339 Y N -0.396 119.924 120.300 0.032 0.000 2.576 339 Y HA 0.833 5.383 4.550 0.000 0.000 0.346 339 Y C -1.078 174.754 175.900 -0.112 0.000 1.018 339 Y CA -1.468 56.622 58.100 -0.018 0.000 1.050 339 Y CB 1.647 40.130 38.460 0.038 0.000 1.280 339 Y HN 0.612 nan 8.280 nan 0.000 0.474 340 Q N 2.224 122.061 119.800 0.061 0.000 2.315 340 Q HA 0.666 5.006 4.340 0.000 0.000 0.273 340 Q C -1.713 174.317 176.000 0.050 0.000 1.053 340 Q CA -0.463 55.348 55.803 0.014 0.000 0.817 340 Q CB 3.239 31.956 28.738 -0.034 0.000 1.326 340 Q HN 0.774 nan 8.270 nan 0.000 0.423 341 I N 3.214 123.807 120.570 0.038 0.000 2.436 341 I HA 0.617 4.787 4.170 0.000 0.000 0.289 341 I C -1.033 175.007 176.117 -0.127 0.000 1.010 341 I CA -0.973 60.227 61.300 -0.167 0.000 1.098 341 I CB 0.878 38.799 38.000 -0.132 0.000 1.266 341 I HN 0.636 nan 8.210 nan 0.000 0.434 342 Y N 2.880 123.059 120.300 -0.202 0.000 2.728 342 Y HA 0.561 5.112 4.550 0.000 0.000 0.330 342 Y C -0.109 175.657 175.900 -0.224 0.000 1.234 342 Y CA -0.879 57.103 58.100 -0.196 0.000 1.070 342 Y CB 1.066 39.433 38.460 -0.155 0.000 1.300 342 Y HN 0.423 nan 8.280 nan 0.000 0.467 343 Q N -0.228 119.598 119.800 0.043 0.000 2.471 343 Q HA 0.178 4.518 4.340 0.000 0.000 0.259 343 Q C -0.919 175.118 176.000 0.061 0.000 0.850 343 Q CA 0.335 56.110 55.803 -0.047 0.000 0.981 343 Q CB 1.298 29.962 28.738 -0.124 0.000 1.180 343 Q HN 0.814 nan 8.270 nan 0.000 0.571 344 E N 2.192 122.434 120.200 0.071 0.000 2.234 344 E HA 0.402 4.752 4.350 0.000 0.000 0.266 344 E C -2.684 173.832 176.600 -0.140 0.000 0.877 344 E CA -2.401 53.988 56.400 -0.019 0.000 0.758 344 E CB 1.696 31.371 29.700 -0.042 0.000 1.170 344 E HN -0.155 nan 8.360 nan 0.000 0.415 345 P HA -0.183 nan 4.420 nan 0.000 0.264 345 P C -0.080 176.756 177.300 -0.774 0.000 1.173 345 P CA 0.405 62.946 63.100 -0.930 0.000 0.761 345 P CB 0.067 31.149 31.700 -1.030 0.000 0.794 346 F N -1.168 118.479 119.950 -0.504 0.000 2.732 346 F HA -0.234 4.293 4.527 0.000 0.000 0.443 346 F C 0.894 176.526 175.800 -0.279 0.000 0.572 346 F CA 1.118 58.897 58.000 -0.369 0.000 1.050 346 F CB -1.924 36.849 39.000 -0.378 0.000 1.665 346 F HN 0.375 nan 8.300 nan 0.000 0.278 347 K N 1.981 122.307 120.400 -0.123 0.000 2.360 347 K HA 0.268 4.588 4.320 0.000 0.000 0.235 347 K C -0.179 176.391 176.600 -0.049 0.000 1.077 347 K CA -0.418 55.806 56.287 -0.106 0.000 1.035 347 K CB 0.315 32.745 32.500 -0.115 0.000 1.623 347 K HN 0.035 nan 8.250 nan 0.000 0.462 348 N N 2.425 121.112 118.700 -0.022 0.000 2.488 348 N HA 0.109 4.849 4.740 0.000 0.000 0.274 348 N C 1.151 176.684 175.510 0.039 0.000 1.111 348 N CA -0.076 53.008 53.050 0.056 0.000 0.974 348 N CB 1.228 39.764 38.487 0.081 0.000 1.089 348 N HN 0.312 nan 8.380 nan 0.000 0.465 349 L N 1.154 122.409 121.223 0.053 0.000 2.209 349 L HA 0.144 4.484 4.340 0.000 0.000 0.207 349 L C 0.948 177.962 176.870 0.240 0.000 1.094 349 L CA 0.885 55.792 54.840 0.112 0.000 0.790 349 L CB 0.088 42.140 42.059 -0.012 0.000 0.932 349 L HN 0.449 nan 8.230 nan 0.000 0.447 350 K N -0.451 120.081 120.400 0.220 0.000 2.557 350 K HA 0.348 4.668 4.320 0.000 0.000 0.261 350 K C -1.261 175.426 176.600 0.145 0.000 0.932 350 K CA -0.392 56.040 56.287 0.242 0.000 0.829 350 K CB 2.016 34.758 32.500 0.405 0.000 1.358 350 K HN -0.043 nan 8.250 nan 0.000 0.430 351 T N -0.856 113.731 114.554 0.054 0.000 2.901 351 T HA 0.935 5.285 4.350 0.000 0.000 0.293 351 T C -0.105 174.388 174.700 -0.346 0.000 1.084 351 T CA -0.510 61.517 62.100 -0.121 0.000 1.008 351 T CB 2.047 70.910 68.868 -0.009 0.000 1.170 351 T HN 0.781 nan 8.240 nan 0.000 0.509 352 G N 0.452 108.809 108.800 -0.739 0.000 2.338 352 G HA2 0.487 4.447 3.960 0.000 0.000 0.295 352 G HA3 0.487 4.447 3.960 0.000 0.000 0.295 352 G C -1.739 172.755 174.900 -0.676 0.000 1.461 352 G CA -1.011 43.615 45.100 -0.789 0.000 0.817 352 G HN 0.808 nan 8.290 nan 0.000 0.556 353 K N -1.201 119.107 120.400 -0.154 0.000 2.240 353 K HA 0.680 5.000 4.320 0.000 0.000 0.237 353 K C -1.570 175.265 176.600 0.393 0.000 1.027 353 K CA -0.854 55.506 56.287 0.121 0.000 0.937 353 K CB 1.626 34.195 32.500 0.116 0.000 1.171 353 K HN 0.530 nan 8.250 nan 0.000 0.479 354 Y N 0.205 120.673 120.300 0.281 0.000 2.278 354 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 354 Y C -1.379 174.679 175.900 0.265 0.000 1.166 354 Y CA -0.635 57.637 58.100 0.287 0.000 1.211 354 Y CB 0.685 39.339 38.460 0.324 0.000 1.167 354 Y HN 0.656 nan 8.280 nan 0.000 0.434 355 A N 5.599 128.194 122.820 -0.374 0.000 2.271 355 A HA 0.595 4.915 4.320 0.000 0.000 0.288 355 A C -0.226 177.135 177.584 -0.372 0.000 1.094 355 A CA -0.852 51.044 52.037 -0.235 0.000 0.828 355 A CB 0.540 19.474 19.000 -0.110 0.000 1.091 355 A HN 0.810 nan 8.150 nan 0.000 0.493 356 R N 2.057 122.488 120.500 -0.114 0.000 2.401 356 R HA 0.192 4.532 4.340 0.000 0.000 0.299 356 R C -0.388 175.870 176.300 -0.069 0.000 1.064 356 R CA -0.168 55.904 56.100 -0.047 0.000 1.000 356 R CB 0.129 30.449 30.300 0.034 0.000 0.973 356 R HN 0.704 nan 8.270 nan 0.000 0.438 357 M N 4.323 123.890 119.600 -0.055 0.000 2.233 357 M HA 0.144 4.624 4.480 0.000 0.000 0.350 357 M C 0.300 176.599 176.300 -0.002 0.000 1.176 357 M CA 0.187 55.471 55.300 -0.026 0.000 1.150 357 M CB 0.820 33.419 32.600 -0.000 0.000 1.530 357 M HN 0.480 nan 8.290 nan 0.000 0.459 358 R N 0.834 121.337 120.500 0.006 0.000 2.401 358 R HA 0.360 4.701 4.340 0.000 0.000 0.299 358 R C 1.101 177.413 176.300 0.021 0.000 1.064 358 R CA 0.644 56.753 56.100 0.015 0.000 1.000 358 R CB 0.009 30.320 30.300 0.018 0.000 0.973 358 R HN 1.051 nan 8.270 nan 0.000 0.438 359 G N 1.201 110.016 108.800 0.026 0.000 2.232 359 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 359 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 359 G C 0.145 175.071 174.900 0.043 0.000 0.996 359 G CA -0.167 44.954 45.100 0.034 0.000 0.626 359 G HN 0.837 nan 8.290 nan 0.000 0.509 360 A N 1.747 124.580 122.820 0.021 0.000 2.304 360 A HA 0.678 4.998 4.320 0.000 0.000 0.301 360 A C 0.567 178.144 177.584 -0.011 0.000 1.132 360 A CA 0.068 52.093 52.037 -0.020 0.000 0.819 360 A CB 0.109 19.064 19.000 -0.076 0.000 1.094 360 A HN 1.055 nan 8.150 nan 0.000 0.492 361 H N 0.486 119.562 119.070 0.010 0.000 2.652 361 H HA 0.311 4.867 4.556 0.000 0.000 0.349 361 H C -0.025 175.300 175.328 -0.006 0.000 1.099 361 H CA 0.356 56.406 56.048 0.004 0.000 1.417 361 H CB 0.036 29.800 29.762 0.003 0.000 1.457 361 H HN 0.567 nan 8.280 nan 0.000 0.568 362 T N 1.698 116.303 114.554 0.084 0.000 2.761 362 T HA 0.050 4.400 4.350 0.000 0.000 0.287 362 T C 0.182 174.904 174.700 0.037 0.000 0.931 362 T CA -0.724 61.404 62.100 0.046 0.000 1.164 362 T CB -0.374 68.532 68.868 0.065 0.000 0.876 362 T HN 0.687 nan 8.240 nan 0.000 0.534 363 N N 2.469 121.149 118.700 -0.033 0.000 2.519 363 N HA 0.166 4.906 4.740 0.000 0.000 0.291 363 N C -0.049 175.426 175.510 -0.060 0.000 1.107 363 N CA -0.634 52.367 53.050 -0.082 0.000 0.904 363 N CB 1.915 40.277 38.487 -0.208 0.000 1.500 363 N HN 0.415 nan 8.380 nan 0.000 0.510 364 D N 2.097 122.532 120.400 0.058 0.000 2.265 364 D HA -0.069 4.571 4.640 0.000 0.000 0.208 364 D C 1.535 177.921 176.300 0.143 0.000 0.977 364 D CA 1.050 55.191 54.000 0.235 0.000 0.871 364 D CB 0.683 41.651 40.800 0.281 0.000 0.925 364 D HN 0.363 nan 8.370 nan 0.000 0.485 365 V N 0.367 120.270 119.914 -0.020 0.000 2.685 365 V HA -0.077 4.043 4.120 0.000 0.000 0.244 365 V C 2.373 178.309 176.094 -0.264 0.000 1.054 365 V CA 0.692 62.987 62.300 -0.008 0.000 1.076 365 V CB -0.136 31.764 31.823 0.129 0.000 0.725 365 V HN 0.061 nan 8.190 nan 0.000 0.467 366 K N 0.245 120.240 120.400 -0.674 0.000 2.057 366 K HA -0.215 4.105 4.320 0.000 0.000 0.207 366 K C 2.225 178.602 176.600 -0.372 0.000 1.049 366 K CA 1.668 57.443 56.287 -0.852 0.000 0.931 366 K CB -0.063 31.901 32.500 -0.893 0.000 0.714 366 K HN 0.508 nan 8.250 nan 0.000 0.440 367 Q N 0.436 120.052 119.800 -0.307 0.000 2.119 367 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 367 Q C 2.235 177.766 176.000 -0.782 0.000 0.972 367 Q CA 1.005 56.589 55.803 -0.363 0.000 0.847 367 Q CB -0.004 28.651 28.738 -0.139 0.000 0.903 367 Q HN 0.371 nan 8.270 nan 0.000 0.433 368 L N 0.737 121.550 121.223 -0.684 0.000 2.005 368 L HA -0.166 4.174 4.340 0.000 0.000 0.207 368 L C 2.670 179.412 176.870 -0.213 0.000 1.072 368 L CA 1.931 56.408 54.840 -0.605 0.000 0.744 368 L CB -0.690 41.317 42.059 -0.088 0.000 0.895 368 L HN 0.425 nan 8.230 nan 0.000 0.433 369 T N -3.560 111.022 114.554 0.046 0.000 2.759 369 T HA -0.243 4.107 4.350 0.000 0.000 0.269 369 T C 1.575 176.292 174.700 0.028 0.000 1.042 369 T CA 1.444 63.687 62.100 0.238 0.000 1.140 369 T CB -0.377 68.684 68.868 0.322 0.000 0.864 369 T HN 0.380 nan 8.240 nan 0.000 0.455 370 E N 1.388 121.496 120.200 -0.152 0.000 2.051 370 E HA 0.007 4.357 4.350 0.000 0.000 0.192 370 E C 2.710 179.032 176.600 -0.462 0.000 0.991 370 E CA 0.997 57.267 56.400 -0.217 0.000 0.799 370 E CB -0.402 29.224 29.700 -0.123 0.000 0.748 370 E HN 0.667 nan 8.360 nan 0.000 0.449 371 A N 0.876 123.192 122.820 -0.840 0.000 1.883 371 A HA -0.184 4.136 4.320 0.000 0.000 0.217 371 A C 2.496 179.752 177.584 -0.547 0.000 1.186 371 A CA 1.404 52.741 52.037 -1.166 0.000 0.624 371 A CB -0.855 17.477 19.000 -1.113 0.000 0.822 371 A HN 0.132 nan 8.150 nan 0.000 0.444 372 V N -0.145 119.562 119.914 -0.346 0.000 2.231 372 V HA -0.387 3.733 4.120 0.000 0.000 0.248 372 V C 2.708 178.748 176.094 -0.090 0.000 1.054 372 V CA 2.533 64.654 62.300 -0.297 0.000 1.015 372 V CB -0.981 30.704 31.823 -0.230 0.000 0.638 372 V HN 0.680 nan 8.190 nan 0.000 0.444 373 Q N -0.803 118.967 119.800 -0.050 0.000 2.096 373 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 373 Q C 2.476 178.517 176.000 0.069 0.000 0.982 373 Q CA 1.459 57.293 55.803 0.053 0.000 0.850 373 Q CB -0.209 28.390 28.738 -0.233 0.000 0.901 373 Q HN 0.418 nan 8.270 nan 0.000 0.422 374 K N 0.757 121.092 120.400 -0.109 0.000 2.002 374 K HA -0.118 4.202 4.320 0.000 0.000 0.209 374 K C 1.980 178.419 176.600 -0.268 0.000 1.048 374 K CA 1.224 57.419 56.287 -0.153 0.000 0.930 374 K CB -0.338 32.066 32.500 -0.159 0.000 0.714 374 K HN 0.240 nan 8.250 nan 0.000 0.438 375 I N 0.851 121.221 120.570 -0.333 0.000 2.335 375 I HA -0.258 3.912 4.170 0.000 0.000 0.251 375 I C 2.062 178.066 176.117 -0.190 0.000 1.129 375 I CA 1.275 62.325 61.300 -0.418 0.000 1.402 375 I CB -0.379 37.380 38.000 -0.402 0.000 1.069 375 I HN 0.129 nan 8.210 nan 0.000 0.424 376 T N -0.370 114.173 114.554 -0.019 0.000 2.812 376 T HA -0.116 4.234 4.350 0.000 0.000 0.264 376 T C 1.936 176.438 174.700 -0.329 0.000 1.042 376 T CA 1.832 63.855 62.100 -0.129 0.000 1.140 376 T CB -0.356 68.405 68.868 -0.179 0.000 0.870 376 T HN 0.356 nan 8.240 nan 0.000 0.445 377 T N 2.343 116.791 114.554 -0.176 0.000 2.746 377 T HA -0.089 4.261 4.350 0.000 0.000 0.267 377 T C 1.906 176.503 174.700 -0.171 0.000 1.039 377 T CA 1.120 63.188 62.100 -0.053 0.000 1.142 377 T CB -0.265 68.713 68.868 0.184 0.000 0.866 377 T HN 0.529 nan 8.240 nan 0.000 0.444 378 E N 0.917 120.910 120.200 -0.344 0.000 2.077 378 E HA -0.098 4.252 4.350 0.000 0.000 0.193 378 E C 2.451 178.849 176.600 -0.337 0.000 0.989 378 E CA 1.079 57.168 56.400 -0.518 0.000 0.800 378 E CB -0.183 29.032 29.700 -0.809 0.000 0.746 378 E HN 0.323 nan 8.360 nan 0.000 0.452 379 S N 0.223 115.775 115.700 -0.247 0.000 2.402 379 S HA -0.087 4.383 4.470 0.000 0.000 0.229 379 S C 1.898 176.356 174.600 -0.236 0.000 1.021 379 S CA 0.572 58.727 58.200 -0.074 0.000 0.974 379 S CB -0.048 63.141 63.200 -0.018 0.000 0.800 379 S HN 0.144 nan 8.310 nan 0.000 0.484 380 I N 0.495 120.813 120.570 -0.419 0.000 2.193 380 I HA -0.094 4.076 4.170 0.000 0.000 0.240 380 I C 2.236 178.115 176.117 -0.396 0.000 1.084 380 I CA 0.795 61.742 61.300 -0.589 0.000 1.365 380 I CB -0.347 37.139 38.000 -0.858 0.000 1.064 380 I HN 0.127 nan 8.210 nan 0.000 0.410 381 V N 1.083 120.806 119.914 -0.319 0.000 2.392 381 V HA -0.287 3.833 4.120 0.000 0.000 0.249 381 V C 2.177 178.186 176.094 -0.141 0.000 1.059 381 V CA 2.003 64.222 62.300 -0.134 0.000 1.051 381 V CB -0.418 31.466 31.823 0.102 0.000 0.658 381 V HN 0.343 nan 8.190 nan 0.000 0.455 382 I N -2.277 118.056 120.570 -0.395 0.000 2.494 382 I HA -0.086 4.084 4.170 0.000 0.000 0.250 382 I C 2.072 177.577 176.117 -1.020 0.000 1.112 382 I CA 1.190 62.029 61.300 -0.768 0.000 1.438 382 I CB -0.160 37.057 38.000 -1.305 0.000 1.111 382 I HN 0.345 nan 8.210 nan 0.000 0.431 383 W N -0.029 120.931 121.300 -0.566 0.000 2.873 383 W HA 0.383 5.043 4.660 0.000 0.000 0.282 383 W C 1.446 177.264 176.519 -1.168 0.000 1.118 383 W CA 0.711 57.483 57.345 -0.956 0.000 1.480 383 W CB -0.158 28.724 29.460 -0.964 0.000 0.954 383 W HN 0.264 nan 8.180 nan 0.000 0.591 384 G N 1.901 110.252 108.800 -0.749 0.000 2.137 384 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 384 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 384 G C 0.012 174.865 174.900 -0.077 0.000 1.002 384 G CA 0.581 45.452 45.100 -0.381 0.000 0.702 384 G HN 0.226 nan 8.290 nan 0.000 0.515 385 K N -0.556 119.730 120.400 -0.191 0.000 2.509 385 K HA 0.696 5.016 4.320 0.000 0.000 0.266 385 K C 0.005 176.468 176.600 -0.229 0.000 0.987 385 K CA -0.232 56.016 56.287 -0.065 0.000 0.868 385 K CB 1.659 34.219 32.500 0.100 0.000 1.421 385 K HN 0.266 nan 8.250 nan 0.000 0.444 386 T N -0.419 114.052 114.554 -0.138 0.000 2.895 386 T HA 0.586 4.936 4.350 0.000 0.000 0.283 386 T C -2.504 172.131 174.700 -0.109 0.000 1.014 386 T CA -1.800 60.202 62.100 -0.164 0.000 1.037 386 T CB 1.516 70.320 68.868 -0.105 0.000 1.006 386 T HN 0.250 nan 8.240 nan 0.000 0.468 387 P HA 0.390 nan 4.420 nan 0.000 0.283 387 P C -1.027 176.139 177.300 -0.222 0.000 1.271 387 P CA -0.927 61.982 63.100 -0.318 0.000 0.841 387 P CB 1.156 32.492 31.700 -0.606 0.000 1.122 388 K N 1.354 121.605 120.400 -0.249 0.000 2.227 388 K HA 0.333 4.653 4.320 0.000 0.000 0.280 388 K C -1.031 175.453 176.600 -0.192 0.000 1.041 388 K CA -0.446 55.774 56.287 -0.112 0.000 0.905 388 K CB 0.048 32.473 32.500 -0.125 0.000 1.068 388 K HN 0.266 nan 8.250 nan 0.000 0.470 389 F N 3.189 123.073 119.950 -0.109 0.000 2.408 389 F HA 0.295 4.822 4.527 0.000 0.000 0.344 389 F C 0.534 176.227 175.800 -0.179 0.000 1.112 389 F CA -0.516 57.407 58.000 -0.127 0.000 1.096 389 F CB 1.406 40.353 39.000 -0.088 0.000 1.129 389 F HN 0.239 nan 8.300 nan 0.000 0.486 390 K N 5.186 125.597 120.400 0.018 0.000 2.257 390 K HA 0.376 4.696 4.320 0.000 0.000 0.270 390 K C -0.854 175.738 176.600 -0.013 0.000 1.098 390 K CA -0.265 56.005 56.287 -0.028 0.000 0.943 390 K CB 0.601 33.106 32.500 0.007 0.000 1.316 390 K HN 0.532 nan 8.250 nan 0.000 0.447 391 L N 5.324 126.459 121.223 -0.148 0.000 2.319 391 L HA 0.203 4.543 4.340 0.000 0.000 0.280 391 L C -1.628 175.241 176.870 -0.001 0.000 1.099 391 L CA -1.807 52.932 54.840 -0.168 0.000 0.828 391 L CB 0.678 42.407 42.059 -0.549 0.000 1.150 391 L HN 0.339 nan 8.230 nan 0.000 0.442 392 P HA 0.208 nan 4.420 nan 0.000 0.220 392 P C -0.555 176.841 177.300 0.159 0.000 1.806 392 P CA 0.385 63.568 63.100 0.139 0.000 0.976 392 P CB 0.325 32.133 31.700 0.180 0.000 1.952 393 I N -0.233 120.427 120.570 0.151 0.000 2.908 393 I HA 0.231 4.401 4.170 0.000 0.000 0.300 393 I C -1.046 175.133 176.117 0.105 0.000 1.385 393 I CA -1.147 60.246 61.300 0.156 0.000 1.004 393 I CB 2.932 41.048 38.000 0.194 0.000 1.309 393 I HN -0.111 nan 8.210 nan 0.000 0.449 394 Q N 4.848 124.666 119.800 0.030 0.000 2.327 394 Q HA 0.166 4.506 4.340 0.000 0.000 0.254 394 Q C 0.754 176.541 176.000 -0.356 0.000 0.952 394 Q CA -0.216 55.534 55.803 -0.088 0.000 0.884 394 Q CB 1.430 30.150 28.738 -0.030 0.000 1.224 394 Q HN 0.462 nan 8.270 nan 0.000 0.422 395 K N 2.001 122.008 120.400 -0.655 0.000 2.015 395 K HA -0.312 4.008 4.320 0.000 0.000 0.216 395 K C 1.207 177.473 176.600 -0.557 0.000 1.052 395 K CA 2.065 57.664 56.287 -1.145 0.000 0.937 395 K CB 0.157 32.225 32.500 -0.719 0.000 0.719 395 K HN 0.557 nan 8.250 nan 0.000 0.446 396 E N -0.055 119.971 120.200 -0.290 0.000 2.085 396 E HA -0.134 4.216 4.350 0.000 0.000 0.194 396 E C 1.937 178.439 176.600 -0.163 0.000 0.994 396 E CA 1.936 58.224 56.400 -0.188 0.000 0.801 396 E CB -0.447 29.173 29.700 -0.132 0.000 0.743 396 E HN 0.411 nan 8.360 nan 0.000 0.453 397 T N 0.225 114.736 114.554 -0.072 0.000 2.759 397 T HA -0.188 4.163 4.350 0.000 0.000 0.269 397 T C 1.366 176.173 174.700 0.178 0.000 1.042 397 T CA 1.290 63.442 62.100 0.086 0.000 1.140 397 T CB -0.330 68.661 68.868 0.204 0.000 0.864 397 T HN 0.410 nan 8.240 nan 0.000 0.455 398 W N 2.006 123.248 121.300 -0.096 0.000 2.444 398 W HA -0.018 4.642 4.660 0.000 0.000 0.308 398 W C 1.809 178.331 176.519 0.005 0.000 1.183 398 W CA 0.846 58.167 57.345 -0.040 0.000 1.340 398 W CB -0.228 29.137 29.460 -0.158 0.000 1.138 398 W HN 0.326 nan 8.180 nan 0.000 0.510 399 E N -0.139 120.104 120.200 0.072 0.000 2.273 399 E HA -0.202 4.148 4.350 0.000 0.000 0.198 399 E C 1.933 178.373 176.600 -0.267 0.000 1.002 399 E CA 1.894 58.280 56.400 -0.022 0.000 0.828 399 E CB -0.151 29.509 29.700 -0.065 0.000 0.747 399 E HN 0.211 nan 8.360 nan 0.000 0.491 400 T N -0.673 113.657 114.554 -0.374 0.000 2.894 400 T HA -0.056 4.294 4.350 0.000 0.000 0.258 400 T C 0.861 175.090 174.700 -0.784 0.000 1.043 400 T CA 0.661 62.340 62.100 -0.702 0.000 1.141 400 T CB 0.064 68.264 68.868 -1.113 0.000 0.873 400 T HN 0.324 nan 8.240 nan 0.000 0.449 401 W N 0.483 121.689 121.300 -0.156 0.000 2.714 401 W HA 0.296 4.956 4.660 0.000 0.000 0.353 401 W C 1.535 177.877 176.519 -0.294 0.000 0.999 401 W CA -1.155 56.082 57.345 -0.180 0.000 1.629 401 W CB -0.432 29.060 29.460 0.053 0.000 1.106 401 W HN 0.419 nan 8.180 nan 0.000 0.545 402 W N 1.634 122.643 121.300 -0.485 0.000 2.363 402 W HA -0.168 4.492 4.660 0.000 0.000 0.296 402 W C 1.485 177.784 176.519 -0.366 0.000 1.212 402 W CA 2.066 58.987 57.345 -0.706 0.000 1.260 402 W CB -1.683 26.726 29.460 -1.751 0.000 1.131 402 W HN -0.127 nan 8.180 nan 0.000 0.530 403 T N -1.272 112.598 114.554 -1.140 0.000 3.098 403 T HA -0.103 4.247 4.350 0.000 0.000 0.266 403 T C 1.334 175.859 174.700 -0.291 0.000 1.145 403 T CA 1.161 62.762 62.100 -0.830 0.000 1.092 403 T CB -0.252 68.007 68.868 -1.015 0.000 0.908 403 T HN 0.002 nan 8.240 nan 0.000 0.526 404 E N 0.679 120.609 120.200 -0.451 0.000 2.299 404 E HA 0.055 4.405 4.350 0.000 0.000 0.193 404 E C 0.579 176.840 176.600 -0.566 0.000 0.998 404 E CA 0.762 56.832 56.400 -0.550 0.000 0.851 404 E CB -0.057 29.116 29.700 -0.879 0.000 0.795 404 E HN 0.795 nan 8.360 nan 0.000 0.492 405 Y N -2.120 118.253 120.300 0.122 0.000 2.481 405 Y HA 0.181 4.731 4.550 0.000 0.000 0.247 405 Y C 0.743 176.764 175.900 0.202 0.000 1.151 405 Y CA -1.056 57.118 58.100 0.123 0.000 1.238 405 Y CB -0.032 38.472 38.460 0.073 0.000 1.179 405 Y HN -0.004 nan 8.280 nan 0.000 0.524 406 W N 3.275 124.651 121.300 0.128 0.000 2.266 406 W HA 0.178 4.838 4.660 0.000 0.000 0.317 406 W C -0.042 176.545 176.519 0.114 0.000 1.310 406 W CA 0.519 57.981 57.345 0.195 0.000 1.207 406 W CB 0.886 30.549 29.460 0.337 0.000 1.199 406 W HN 0.218 nan 8.180 nan 0.000 0.544 407 Q N 3.293 122.918 119.800 -0.291 0.000 2.103 407 Q HA 0.222 4.562 4.340 0.000 0.000 0.219 407 Q C 0.151 175.878 176.000 -0.454 0.000 0.784 407 Q CA -0.267 55.384 55.803 -0.253 0.000 1.014 407 Q CB 1.373 30.005 28.738 -0.177 0.000 1.183 407 Q HN 0.361 nan 8.270 nan 0.000 0.469 408 A N 0.425 122.728 122.820 -0.861 0.000 2.269 408 A HA 0.430 4.750 4.320 0.000 0.000 0.319 408 A C 1.015 178.295 177.584 -0.506 0.000 1.110 408 A CA -0.117 51.333 52.037 -0.979 0.000 0.847 408 A CB 0.649 18.538 19.000 -1.851 0.000 1.161 408 A HN 0.195 nan 8.150 nan 0.000 0.497 409 T N -2.023 112.167 114.554 -0.606 0.000 3.081 409 T HA 0.150 4.500 4.350 0.000 0.000 0.250 409 T C 0.303 175.038 174.700 0.059 0.000 1.100 409 T CA 0.056 62.047 62.100 -0.181 0.000 1.038 409 T CB -0.312 68.499 68.868 -0.094 0.000 0.962 409 T HN 0.658 nan 8.240 nan 0.000 0.516 410 W N 0.380 121.922 121.300 0.404 0.000 2.736 410 W HA 0.769 5.429 4.660 0.000 0.000 0.355 410 W C -1.286 175.617 176.519 0.640 0.000 1.102 410 W CA -1.925 55.678 57.345 0.429 0.000 1.164 410 W CB 0.761 30.456 29.460 0.393 0.000 1.422 410 W HN -0.110 nan 8.180 nan 0.000 0.572 411 I N 3.069 124.132 120.570 0.821 0.000 2.512 411 I HA 0.228 4.398 4.170 0.000 0.000 0.287 411 I C -2.103 174.183 176.117 0.281 0.000 1.069 411 I CA -2.130 59.519 61.300 0.581 0.000 1.056 411 I CB 2.471 40.617 38.000 0.243 0.000 1.229 411 I HN -0.021 nan 8.210 nan 0.000 0.429 412 P HA 0.256 nan 4.420 nan 0.000 0.278 412 P C -0.924 176.204 177.300 -0.287 0.000 1.266 412 P CA -0.485 62.675 63.100 0.100 0.000 0.807 412 P CB 0.983 32.904 31.700 0.368 0.000 1.094 413 E N 0.272 120.389 120.200 -0.138 0.000 2.331 413 E HA 0.251 4.601 4.350 0.000 0.000 0.272 413 E C -0.589 175.930 176.600 -0.134 0.000 1.036 413 E CA 0.284 56.519 56.400 -0.275 0.000 0.864 413 E CB 0.471 30.101 29.700 -0.116 0.000 1.035 413 E HN 0.462 nan 8.360 nan 0.000 0.408 414 W N 0.709 121.899 121.300 -0.184 0.000 3.118 414 W HA 0.516 5.176 4.660 0.000 0.000 0.328 414 W C -0.801 175.381 176.519 -0.563 0.000 1.239 414 W CA -1.048 56.067 57.345 -0.384 0.000 1.176 414 W CB 0.270 29.345 29.460 -0.642 0.000 1.433 414 W HN 0.441 nan 8.180 nan 0.000 0.562 415 E N 0.514 120.481 120.200 -0.389 0.000 2.429 415 E HA 0.765 5.115 4.350 0.000 0.000 0.276 415 E C -1.738 174.370 176.600 -0.820 0.000 0.953 415 E CA -1.088 54.999 56.400 -0.522 0.000 0.787 415 E CB 2.452 32.053 29.700 -0.165 0.000 1.307 415 E HN 0.276 nan 8.360 nan 0.000 0.458 416 F N 0.388 120.316 119.950 -0.037 0.000 2.492 416 F HA 0.666 5.193 4.527 0.000 0.000 0.327 416 F C -0.332 175.459 175.800 -0.016 0.000 1.079 416 F CA -1.164 56.792 58.000 -0.073 0.000 0.967 416 F CB 2.141 41.086 39.000 -0.092 0.000 1.169 416 F HN 0.290 nan 8.300 nan 0.000 0.472 417 V N 2.367 122.376 119.914 0.158 0.000 2.808 417 V HA 0.553 4.673 4.120 0.000 0.000 0.308 417 V C -1.738 174.426 176.094 0.116 0.000 1.099 417 V CA -0.482 61.890 62.300 0.119 0.000 0.920 417 V CB 2.152 34.028 31.823 0.087 0.000 1.014 417 V HN 0.814 nan 8.190 nan 0.000 0.425 418 N N 3.281 122.043 118.700 0.103 0.000 2.479 418 N HA 0.742 5.482 4.740 0.000 0.000 0.261 418 N C -1.069 174.494 175.510 0.088 0.000 0.979 418 N CA 0.047 53.151 53.050 0.090 0.000 0.930 418 N CB 1.740 40.273 38.487 0.077 0.000 1.172 418 N HN 0.866 nan 8.380 nan 0.000 0.499 419 T N 1.547 116.155 114.554 0.090 0.000 3.335 419 T HA 0.448 4.798 4.350 0.000 0.000 0.321 419 T C -2.670 172.079 174.700 0.081 0.000 0.960 419 T CA -1.177 60.981 62.100 0.096 0.000 1.034 419 T CB 1.263 70.205 68.868 0.123 0.000 1.040 419 T HN 0.337 nan 8.240 nan 0.000 0.454 420 P HA 0.351 nan 4.420 nan 0.000 0.272 420 P C -2.557 174.755 177.300 0.020 0.000 1.223 420 P CA -1.258 61.864 63.100 0.036 0.000 0.784 420 P CB -0.036 31.681 31.700 0.029 0.000 0.923 421 P HA 0.176 nan 4.420 nan 0.000 0.273 421 P C 0.865 178.092 177.300 -0.121 0.000 1.428 421 P CA -0.129 62.913 63.100 -0.098 0.000 0.995 421 P CB 0.645 32.273 31.700 -0.120 0.000 1.286 422 L N 3.137 124.292 121.223 -0.113 0.000 2.044 422 L HA -0.030 4.310 4.340 0.000 0.000 0.205 422 L C 1.294 178.063 176.870 -0.169 0.000 1.075 422 L CA 1.170 55.959 54.840 -0.086 0.000 0.747 422 L CB -0.362 41.697 42.059 0.000 0.000 0.903 422 L HN 0.178 nan 8.230 nan 0.000 0.435 423 V N -2.648 117.064 119.914 -0.337 0.000 2.260 423 V HA 0.281 4.401 4.120 0.000 0.000 0.262 423 V C 0.516 176.244 176.094 -0.610 0.000 1.163 423 V CA -0.970 61.073 62.300 -0.429 0.000 1.194 423 V CB 0.235 31.811 31.823 -0.412 0.000 1.339 423 V HN 0.220 nan 8.190 nan 0.000 0.492 424 K N 2.055 122.216 120.400 -0.399 0.000 3.222 424 K HA -0.227 4.093 4.320 0.000 0.000 0.255 424 K C 0.297 176.639 176.600 -0.429 0.000 0.837 424 K CA 0.690 56.778 56.287 -0.331 0.000 0.608 424 K CB -1.227 31.142 32.500 -0.218 0.000 1.474 424 K HN 0.913 nan 8.250 nan 0.000 0.476 425 L N -1.342 119.453 121.223 -0.712 0.000 3.212 425 L HA -0.272 4.068 4.340 0.000 0.000 0.540 425 L C 1.830 178.277 176.870 -0.705 0.000 1.001 425 L CA 0.555 54.874 54.840 -0.868 0.000 1.266 425 L CB -0.761 41.189 42.059 -0.182 0.000 1.138 425 L HN 0.336 nan 8.230 nan 0.000 0.581 426 W N 1.652 122.725 121.300 -0.378 0.000 2.231 426 W HA -0.314 4.346 4.660 0.000 0.000 0.315 426 W C 1.876 178.142 176.519 -0.422 0.000 1.283 426 W CA 2.030 59.080 57.345 -0.491 0.000 1.303 426 W CB -0.932 28.020 29.460 -0.845 0.000 1.124 426 W HN 0.687 nan 8.180 nan 0.000 0.516 427 Y N -0.038 120.377 120.300 0.192 0.000 2.516 427 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 427 Y C 2.329 178.256 175.900 0.045 0.000 1.131 427 Y CA 0.924 59.104 58.100 0.134 0.000 1.281 427 Y CB -1.060 37.503 38.460 0.171 0.000 1.013 427 Y HN 0.082 nan 8.280 nan 0.000 0.554 428 Q N -0.352 119.494 119.800 0.077 0.000 2.930 428 Q HA 0.183 4.523 4.340 0.000 0.000 0.329 428 Q C -0.353 175.651 176.000 0.008 0.000 1.142 428 Q CA -0.187 55.630 55.803 0.023 0.000 0.462 428 Q CB 0.071 28.783 28.738 -0.043 0.000 5.313 428 Q HN 0.153 nan 8.270 nan 0.000 0.331 429 L N 0.000 121.208 121.223 -0.024 0.000 2.949 429 L HA 0.000 4.340 4.340 0.000 0.000 0.249 429 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 429 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502