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 3hxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTGMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.222 58.200 0.038 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 K N 1.679 122.057 120.400 -0.036 0.000 2.326 2 K HA 0.447 4.767 4.320 -0.001 0.000 0.275 2 K C 0.738 177.308 176.600 -0.049 0.000 1.018 2 K CA -0.031 56.233 56.287 -0.037 0.000 0.962 2 K CB 0.791 33.261 32.500 -0.050 0.000 0.953 2 K HN 0.793 nan 8.250 nan 0.000 0.475 3 S N 1.251 116.934 115.700 -0.029 0.000 2.608 3 S HA 0.014 4.484 4.470 -0.001 0.000 0.261 3 S C 1.216 175.788 174.600 -0.046 0.000 1.314 3 S CA -0.449 57.732 58.200 -0.031 0.000 0.992 3 S CB 1.142 64.331 63.200 -0.018 0.000 0.935 3 S HN 0.566 nan 8.310 nan 0.000 0.564 4 T N 1.769 116.293 114.554 -0.050 0.000 2.720 4 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 4 T C 2.148 176.824 174.700 -0.040 0.000 1.037 4 T CA 1.742 63.806 62.100 -0.060 0.000 1.144 4 T CB -0.975 67.852 68.868 -0.067 0.000 0.864 4 T HN 0.824 nan 8.240 nan 0.000 0.444 5 A N 1.411 124.216 122.820 -0.025 0.000 1.902 5 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 5 A C 2.188 179.782 177.584 0.017 0.000 1.181 5 A CA 1.659 53.694 52.037 -0.005 0.000 0.623 5 A CB -0.508 18.490 19.000 -0.002 0.000 0.818 5 A HN 0.578 nan 8.150 nan 0.000 0.443 6 E N -0.448 119.761 120.200 0.016 0.000 2.106 6 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 6 E C 1.830 178.475 176.600 0.076 0.000 0.984 6 E CA 1.074 57.500 56.400 0.043 0.000 0.806 6 E CB -0.238 29.481 29.700 0.031 0.000 0.750 6 E HN 0.716 nan 8.360 nan 0.000 0.458 7 I N 0.698 121.287 120.570 0.031 0.000 2.252 7 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 7 I C 2.700 178.897 176.117 0.134 0.000 1.102 7 I CA 0.851 62.178 61.300 0.045 0.000 1.385 7 I CB -0.227 37.700 38.000 -0.121 0.000 1.064 7 I HN 0.024 nan 8.210 nan 0.000 0.414 8 R N 0.798 121.333 120.500 0.058 0.000 2.096 8 R HA -0.291 4.049 4.340 -0.001 0.000 0.240 8 R C 2.365 178.759 176.300 0.156 0.000 1.139 8 R CA 2.160 58.299 56.100 0.065 0.000 0.952 8 R CB -0.221 30.085 30.300 0.009 0.000 0.854 8 R HN 0.240 nan 8.270 nan 0.000 0.436 9 Q N 0.054 119.934 119.800 0.133 0.000 2.119 9 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 9 Q C 1.790 177.907 176.000 0.196 0.000 0.972 9 Q CA 1.954 57.842 55.803 0.141 0.000 0.847 9 Q CB -0.212 28.584 28.738 0.097 0.000 0.903 9 Q HN 0.450 nan 8.270 nan 0.000 0.433 10 A N -0.396 122.570 122.820 0.244 0.000 1.933 10 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 10 A C 1.994 179.738 177.584 0.268 0.000 1.175 10 A CA 1.299 53.518 52.037 0.303 0.000 0.628 10 A CB -0.986 18.268 19.000 0.424 0.000 0.814 10 A HN 0.569 nan 8.150 nan 0.000 0.444 11 F N 0.652 120.699 119.950 0.162 0.000 2.069 11 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 11 F C 1.911 177.801 175.800 0.150 0.000 1.113 11 F CA 1.973 60.022 58.000 0.081 0.000 1.214 11 F CB -0.238 38.803 39.000 0.068 0.000 0.978 11 F HN 0.148 nan 8.300 nan 0.000 0.474 12 L N -0.056 121.378 121.223 0.351 0.000 2.046 12 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 12 L C 2.149 179.095 176.870 0.128 0.000 1.077 12 L CA 1.343 56.327 54.840 0.241 0.000 0.747 12 L CB -0.877 41.317 42.059 0.226 0.000 0.896 12 L HN 0.101 nan 8.230 nan 0.000 0.432 13 D N -0.205 120.271 120.400 0.127 0.000 2.117 13 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 13 D C 1.888 178.218 176.300 0.049 0.000 0.987 13 D CA 1.184 55.263 54.000 0.131 0.000 0.829 13 D CB -0.241 40.667 40.800 0.180 0.000 0.961 13 D HN 0.205 nan 8.370 nan 0.000 0.460 14 F N 0.573 120.348 119.950 -0.291 0.000 2.046 14 F HA -0.249 4.277 4.527 -0.001 0.000 0.297 14 F C 2.059 177.383 175.800 -0.793 0.000 1.123 14 F CA 1.488 59.001 58.000 -0.811 0.000 1.199 14 F CB -0.436 37.740 39.000 -1.373 0.000 0.972 14 F HN -0.151 nan 8.300 nan 0.000 0.474 15 F N -0.406 119.234 119.950 -0.517 0.000 2.234 15 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 15 F C 2.549 178.139 175.800 -0.351 0.000 1.087 15 F CA 1.746 59.331 58.000 -0.691 0.000 1.340 15 F CB -1.204 37.315 39.000 -0.801 0.000 1.031 15 F HN 0.147 nan 8.300 nan 0.000 0.500 16 H N 0.058 119.073 119.070 -0.092 0.000 2.352 16 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 16 H C 2.390 177.664 175.328 -0.091 0.000 1.097 16 H CA 1.977 58.005 56.048 -0.034 0.000 1.311 16 H CB -0.270 29.489 29.762 -0.005 0.000 1.377 16 H HN 0.163 nan 8.280 nan 0.000 0.504 17 S N -0.486 115.099 115.700 -0.191 0.000 2.447 17 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 17 S C 1.380 175.787 174.600 -0.322 0.000 1.006 17 S CA 0.716 58.774 58.200 -0.236 0.000 0.957 17 S CB -0.021 63.099 63.200 -0.134 0.000 0.773 17 S HN 0.276 nan 8.310 nan 0.000 0.507 18 K N 1.081 121.222 120.400 -0.430 0.000 2.500 18 K HA 0.329 4.648 4.320 -0.001 0.000 0.206 18 K C 1.178 177.717 176.600 -0.102 0.000 1.034 18 K CA 0.406 56.482 56.287 -0.351 0.000 1.179 18 K CB -0.322 31.718 32.500 -0.766 0.000 0.884 18 K HN 0.558 nan 8.250 nan 0.000 0.493 19 G N 1.368 110.081 108.800 -0.145 0.000 2.159 19 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.256 19 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.256 19 G C -0.379 174.450 174.900 -0.120 0.000 0.977 19 G CA 0.069 45.084 45.100 -0.142 0.000 0.652 19 G HN 0.486 nan 8.290 nan 0.000 0.531 20 H N 0.003 119.002 119.070 -0.118 0.000 2.580 20 H HA 0.523 5.079 4.556 -0.001 0.000 0.322 20 H C 0.553 175.874 175.328 -0.012 0.000 1.082 20 H CA -0.043 55.982 56.048 -0.038 0.000 1.383 20 H CB 1.217 30.969 29.762 -0.017 0.000 1.450 20 H HN 0.354 nan 8.280 nan 0.000 0.505 21 Q N 2.581 122.387 119.800 0.011 0.000 2.271 21 Q HA 0.137 4.476 4.340 -0.001 0.000 0.273 21 Q C -0.964 175.015 176.000 -0.035 0.000 1.051 21 Q CA -0.209 55.535 55.803 -0.098 0.000 0.901 21 Q CB 0.327 28.738 28.738 -0.545 0.000 1.174 21 Q HN 0.504 nan 8.270 nan 0.000 0.385 22 V N 5.948 125.899 119.914 0.062 0.000 2.439 22 V HA 0.219 4.338 4.120 -0.001 0.000 0.271 22 V C -0.154 175.958 176.094 0.031 0.000 1.040 22 V CA -0.344 62.000 62.300 0.073 0.000 1.002 22 V CB 0.820 32.675 31.823 0.053 0.000 1.000 22 V HN 0.624 nan 8.190 nan 0.000 0.477 23 V N 4.415 124.385 119.914 0.094 0.000 2.628 23 V HA 0.700 4.819 4.120 -0.001 0.000 0.306 23 V C 0.564 176.734 176.094 0.127 0.000 1.045 23 V CA -0.799 61.574 62.300 0.122 0.000 0.905 23 V CB 1.842 33.824 31.823 0.266 0.000 0.997 23 V HN 0.975 nan 8.190 nan 0.000 0.436 24 A N 2.922 125.792 122.820 0.083 0.000 2.445 24 A HA 0.420 4.739 4.320 -0.001 0.000 0.242 24 A C 0.767 178.378 177.584 0.045 0.000 1.075 24 A CA 0.303 52.375 52.037 0.059 0.000 0.777 24 A CB 0.251 19.275 19.000 0.040 0.000 1.013 24 A HN 1.017 nan 8.150 nan 0.000 0.493 25 S N 1.260 116.980 115.700 0.033 0.000 2.573 25 S HA 0.237 4.707 4.470 -0.001 0.000 0.297 25 S C 0.921 175.511 174.600 -0.018 0.000 1.280 25 S CA 0.163 58.364 58.200 0.000 0.000 1.061 25 S CB -0.262 62.928 63.200 -0.017 0.000 0.812 25 S HN 1.653 nan 8.310 nan 0.000 0.500 26 S N 4.054 119.722 115.700 -0.053 0.000 2.634 26 S HA 0.417 4.887 4.470 -0.001 0.000 0.261 26 S C 0.464 175.058 174.600 -0.011 0.000 1.271 26 S CA -0.475 57.695 58.200 -0.050 0.000 0.985 26 S CB 0.991 64.135 63.200 -0.094 0.000 0.968 26 S HN 0.872 nan 8.310 nan 0.000 0.568 27 S N -0.448 115.261 115.700 0.014 0.000 2.580 27 S HA 0.169 4.639 4.470 -0.001 0.000 0.266 27 S C 1.087 175.720 174.600 0.056 0.000 1.354 27 S CA -0.635 57.596 58.200 0.051 0.000 1.008 27 S CB -0.431 62.808 63.200 0.064 0.000 0.898 27 S HN 0.637 nan 8.310 nan 0.000 0.555 28 L N 2.329 123.603 121.223 0.086 0.000 2.465 28 L HA 0.142 4.482 4.340 -0.001 0.000 0.224 28 L C -0.202 176.790 176.870 0.203 0.000 1.145 28 L CA 0.196 55.099 54.840 0.105 0.000 0.834 28 L CB 0.016 42.117 42.059 0.069 0.000 0.944 28 L HN 0.350 nan 8.230 nan 0.000 0.451 29 V N 1.177 121.197 119.914 0.178 0.000 2.350 29 V HA 0.318 4.438 4.120 -0.001 0.000 0.285 29 V C -2.076 174.101 176.094 0.138 0.000 1.014 29 V CA -1.518 60.905 62.300 0.206 0.000 0.831 29 V CB 1.281 33.228 31.823 0.207 0.000 1.000 29 V HN -0.010 nan 8.190 nan 0.000 0.433 30 P HA 0.232 nan 4.420 nan 0.000 0.275 30 P C 0.009 177.371 177.300 0.103 0.000 1.227 30 P CA -0.047 63.107 63.100 0.089 0.000 0.781 30 P CB 1.439 33.174 31.700 0.059 0.000 0.906 31 H N 1.851 120.933 119.070 0.020 0.000 2.520 31 H HA 0.169 4.725 4.556 -0.001 0.000 0.279 31 H C 0.573 175.907 175.328 0.009 0.000 0.990 31 H CA 0.869 56.927 56.048 0.016 0.000 1.288 31 H CB 0.474 30.243 29.762 0.011 0.000 1.446 31 H HN 0.270 nan 8.280 nan 0.000 0.538 32 N N 0.601 119.337 118.700 0.060 0.000 2.433 32 N HA 0.053 4.793 4.740 -0.001 0.000 0.270 32 N C -1.181 174.334 175.510 0.007 0.000 1.354 32 N CA 0.124 53.187 53.050 0.021 0.000 0.889 32 N CB 1.060 39.592 38.487 0.076 0.000 1.285 32 N HN 0.266 nan 8.380 nan 0.000 0.503 33 D N 0.524 120.923 120.400 -0.002 0.000 2.346 33 D HA 0.285 4.924 4.640 -0.001 0.000 0.255 33 D C -1.974 174.318 176.300 -0.013 0.000 1.276 33 D CA -1.578 52.424 54.000 0.003 0.000 0.941 33 D CB 1.886 42.699 40.800 0.023 0.000 1.199 33 D HN -0.083 nan 8.370 nan 0.000 0.537 34 P HA -0.047 nan 4.420 nan 0.000 0.225 34 P C 1.213 178.496 177.300 -0.027 0.000 1.148 34 P CA 0.942 64.023 63.100 -0.031 0.000 0.779 34 P CB 0.184 31.867 31.700 -0.029 0.000 0.780 35 T N -4.213 110.332 114.554 -0.015 0.000 3.100 35 T HA 0.114 4.464 4.350 -0.001 0.000 0.253 35 T C 0.420 175.110 174.700 -0.018 0.000 1.118 35 T CA -0.046 62.045 62.100 -0.015 0.000 1.058 35 T CB -0.418 68.449 68.868 -0.002 0.000 0.953 35 T HN -0.103 nan 8.240 nan 0.000 0.515 36 L N 1.686 122.899 121.223 -0.016 0.000 2.325 36 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 36 L C 0.597 177.428 176.870 -0.065 0.000 1.004 36 L CA -1.038 53.795 54.840 -0.011 0.000 0.823 36 L CB 1.510 43.588 42.059 0.032 0.000 1.236 36 L HN 0.059 nan 8.230 nan 0.000 0.415 37 L N 5.202 126.349 121.223 -0.127 0.000 1.971 37 L HA 0.291 4.630 4.340 -0.001 0.000 0.208 37 L C -0.286 176.303 176.870 -0.469 0.000 1.083 37 L CA 1.653 56.275 54.840 -0.363 0.000 0.753 37 L CB -0.100 41.703 42.059 -0.427 0.000 0.893 37 L HN 0.480 nan 8.230 nan 0.000 0.436 38 F N -1.005 118.986 119.950 0.070 0.000 2.577 38 F HA 0.387 4.913 4.527 -0.001 0.000 0.318 38 F C 0.415 176.254 175.800 0.065 0.000 1.065 38 F CA -1.307 56.734 58.000 0.068 0.000 0.929 38 F CB 0.649 39.695 39.000 0.077 0.000 1.237 38 F HN -0.335 nan 8.300 nan 0.000 0.468 39 T N 2.035 116.739 114.554 0.251 0.000 2.822 39 T HA 0.029 4.378 4.350 -0.001 0.000 0.288 39 T C 0.803 175.568 174.700 0.108 0.000 0.991 39 T CA 0.183 62.361 62.100 0.130 0.000 1.176 39 T CB -0.164 68.735 68.868 0.051 0.000 0.951 39 T HN 0.656 nan 8.240 nan 0.000 0.526 40 N N 1.105 119.893 118.700 0.146 0.000 2.171 40 N HA 0.406 5.145 4.740 -0.001 0.000 0.212 40 N C -0.220 175.378 175.510 0.147 0.000 1.184 40 N CA -0.406 52.749 53.050 0.175 0.000 0.888 40 N CB 0.805 39.482 38.487 0.316 0.000 1.038 40 N HN 0.629 nan 8.380 nan 0.000 0.517 41 A N -1.287 121.600 122.820 0.112 0.000 2.604 41 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 41 A C 0.933 178.566 177.584 0.082 0.000 1.067 41 A CA -0.482 51.607 52.037 0.087 0.000 0.683 41 A CB 0.580 19.677 19.000 0.162 0.000 1.281 41 A HN 0.029 nan 8.150 nan 0.000 0.407 42 G N 0.621 109.492 108.800 0.118 0.000 2.450 42 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.220 42 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.220 42 G C 1.177 176.257 174.900 0.299 0.000 1.130 42 G CA 1.976 47.241 45.100 0.275 0.000 0.760 42 G HN 1.236 nan 8.290 nan 0.000 0.557 43 M N 0.032 119.845 119.600 0.355 0.000 2.557 43 M HA 0.217 4.697 4.480 -0.001 0.000 0.259 43 M C 1.504 177.979 176.300 0.291 0.000 1.086 43 M CA 0.942 56.481 55.300 0.398 0.000 1.096 43 M CB -1.031 31.817 32.600 0.414 0.000 1.424 43 M HN 0.184 nan 8.290 nan 0.000 0.488 44 N N 1.435 120.237 118.700 0.171 0.000 2.061 44 N HA -0.264 4.476 4.740 -0.001 0.000 0.193 44 N C 1.721 177.232 175.510 0.002 0.000 1.030 44 N CA 1.778 54.899 53.050 0.117 0.000 0.856 44 N CB -0.356 38.185 38.487 0.090 0.000 1.023 44 N HN 0.803 nan 8.380 nan 0.000 0.424 45 Q N -0.078 119.603 119.800 -0.199 0.000 2.436 45 Q HA -0.051 4.289 4.340 -0.001 0.000 0.209 45 Q C 0.305 175.997 176.000 -0.513 0.000 0.965 45 Q CA 1.034 56.599 55.803 -0.395 0.000 0.910 45 Q CB -0.047 28.353 28.738 -0.563 0.000 0.980 45 Q HN 0.375 nan 8.270 nan 0.000 0.491 46 F N 0.541 120.477 119.950 -0.024 0.000 2.639 46 F HA 0.348 4.874 4.527 -0.000 0.000 0.302 46 F C 1.706 177.534 175.800 0.047 0.000 1.097 46 F CA -0.736 57.194 58.000 -0.117 0.000 1.294 46 F CB 0.285 39.165 39.000 -0.200 0.000 1.027 46 F HN -0.004 nan 8.300 nan 0.000 0.550 47 K N 0.916 121.471 120.400 0.258 0.000 2.020 47 K HA -0.225 4.094 4.320 -0.001 0.000 0.212 47 K C 1.209 177.939 176.600 0.215 0.000 1.050 47 K CA 2.305 58.774 56.287 0.303 0.000 0.929 47 K CB -0.100 32.509 32.500 0.181 0.000 0.714 47 K HN 0.082 nan 8.250 nan 0.000 0.443 48 D N 0.131 120.582 120.400 0.084 0.000 2.219 48 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 48 D C 1.881 178.161 176.300 -0.034 0.000 0.970 48 D CA 0.746 54.763 54.000 0.028 0.000 0.851 48 D CB 0.036 40.830 40.800 -0.011 0.000 0.943 48 D HN 0.082 nan 8.370 nan 0.000 0.488 49 V N 0.407 120.239 119.914 -0.135 0.000 2.307 49 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 49 V C 2.049 178.009 176.094 -0.222 0.000 1.045 49 V CA 1.176 63.267 62.300 -0.348 0.000 1.024 49 V CB -0.634 30.675 31.823 -0.855 0.000 0.651 49 V HN 0.063 nan 8.190 nan 0.000 0.449 50 F N -0.016 119.958 119.950 0.040 0.000 2.216 50 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 50 F C 2.041 177.883 175.800 0.070 0.000 1.085 50 F CA 1.234 59.306 58.000 0.119 0.000 1.326 50 F CB -0.630 38.480 39.000 0.183 0.000 1.027 50 F HN 0.062 nan 8.300 nan 0.000 0.497 51 L N -0.906 120.444 121.223 0.210 0.000 2.478 51 L HA 0.122 4.461 4.340 -0.001 0.000 0.223 51 L C 1.864 178.774 176.870 0.067 0.000 1.140 51 L CA 0.786 55.704 54.840 0.129 0.000 0.842 51 L CB -0.890 41.231 42.059 0.103 0.000 0.953 51 L HN 0.374 nan 8.230 nan 0.000 0.452 52 G N -0.041 108.776 108.800 0.028 0.000 2.136 52 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 52 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 52 G C 0.690 175.576 174.900 -0.023 0.000 0.989 52 G CA 0.334 45.428 45.100 -0.010 0.000 0.682 52 G HN 0.337 nan 8.290 nan 0.000 0.522 53 L N -0.661 120.548 121.223 -0.023 0.000 2.477 53 L HA 0.360 4.700 4.340 -0.001 0.000 0.220 53 L C 0.859 177.698 176.870 -0.051 0.000 1.106 53 L CA 0.663 55.488 54.840 -0.025 0.000 0.851 53 L CB 0.307 42.363 42.059 -0.006 0.000 0.994 53 L HN 0.270 nan 8.230 nan 0.000 0.462 54 D N 0.102 120.450 120.400 -0.086 0.000 2.738 54 D HA 0.325 4.964 4.640 -0.001 0.000 0.237 54 D C -1.022 175.167 176.300 -0.184 0.000 1.123 54 D CA -0.525 53.402 54.000 -0.122 0.000 0.856 54 D CB 1.972 42.697 40.800 -0.125 0.000 1.552 54 D HN -0.227 nan 8.370 nan 0.000 0.480 55 K N 2.502 122.791 120.400 -0.185 0.000 2.397 55 K HA 0.507 4.826 4.320 -0.001 0.000 0.253 55 K C -0.545 175.888 176.600 -0.279 0.000 0.932 55 K CA -0.849 55.300 56.287 -0.231 0.000 0.795 55 K CB 1.074 33.480 32.500 -0.157 0.000 1.159 55 K HN 0.297 nan 8.250 nan 0.000 0.424 56 R N 1.753 122.000 120.500 -0.422 0.000 2.607 56 R HA 0.255 4.595 4.340 -0.001 0.000 0.261 56 R C 0.563 176.595 176.300 -0.447 0.000 1.051 56 R CA -0.786 54.971 56.100 -0.572 0.000 1.110 56 R CB 0.291 29.886 30.300 -1.175 0.000 1.158 56 R HN 0.646 nan 8.270 nan 0.000 0.543 57 N N 0.472 118.944 118.700 -0.380 0.000 2.515 57 N HA -0.041 4.699 4.740 -0.001 0.000 0.185 57 N C -0.290 175.203 175.510 -0.030 0.000 1.109 57 N CA 0.654 53.627 53.050 -0.129 0.000 0.903 57 N CB -0.082 38.407 38.487 0.004 0.000 0.969 57 N HN 0.432 nan 8.380 nan 0.000 0.450 58 Y N -2.255 118.064 120.300 0.033 0.000 2.509 58 Y HA 0.565 5.114 4.550 -0.001 0.000 0.341 58 Y C 0.963 176.921 175.900 0.097 0.000 1.038 58 Y CA -1.397 56.735 58.100 0.054 0.000 1.089 58 Y CB 0.937 39.442 38.460 0.075 0.000 1.241 58 Y HN -0.123 nan 8.280 nan 0.000 0.468 59 S N 0.667 116.505 115.700 0.231 0.000 2.539 59 S HA 0.341 4.811 4.470 -0.001 0.000 0.221 59 S C -0.025 174.632 174.600 0.094 0.000 0.987 59 S CA -0.521 57.793 58.200 0.189 0.000 0.929 59 S CB -0.296 62.945 63.200 0.068 0.000 0.832 59 S HN 0.820 nan 8.310 nan 0.000 0.492 60 R N -0.192 120.356 120.500 0.080 0.000 2.626 60 R HA 0.871 5.211 4.340 -0.001 0.000 0.274 60 R C -1.278 174.996 176.300 -0.044 0.000 1.031 60 R CA -0.865 55.117 56.100 -0.197 0.000 0.898 60 R CB 1.282 31.333 30.300 -0.415 0.000 1.222 60 R HN 0.138 nan 8.270 nan 0.000 0.455 61 A N 0.842 123.665 122.820 0.005 0.000 2.593 61 A HA 0.831 5.150 4.320 -0.001 0.000 0.290 61 A C -1.282 176.458 177.584 0.260 0.000 1.126 61 A CA -0.744 51.358 52.037 0.108 0.000 0.695 61 A CB 2.424 21.440 19.000 0.027 0.000 1.290 61 A HN 0.710 nan 8.150 nan 0.000 0.414 62 T N 0.168 114.866 114.554 0.240 0.000 2.993 62 T HA 0.738 5.087 4.350 -0.001 0.000 0.312 62 T C -0.853 174.045 174.700 0.330 0.000 1.115 62 T CA 0.414 62.637 62.100 0.205 0.000 1.027 62 T CB 1.312 70.205 68.868 0.041 0.000 1.116 62 T HN 1.958 nan 8.240 nan 0.000 0.464 63 T N 0.299 115.096 114.554 0.405 0.000 2.883 63 T HA 0.685 5.035 4.350 -0.001 0.000 0.301 63 T C -0.823 173.985 174.700 0.181 0.000 1.158 63 T CA -0.809 61.483 62.100 0.321 0.000 1.007 63 T CB 1.771 70.878 68.868 0.398 0.000 1.186 63 T HN 0.518 nan 8.240 nan 0.000 0.499 64 S N 1.266 117.016 115.700 0.082 0.000 2.532 64 S HA 0.421 4.891 4.470 -0.001 0.000 0.318 64 S C -0.616 173.941 174.600 -0.071 0.000 1.083 64 S CA -0.541 57.628 58.200 -0.051 0.000 1.131 64 S CB 0.311 63.475 63.200 -0.060 0.000 0.973 64 S HN 0.783 nan 8.310 nan 0.000 0.468 65 Q N 4.200 123.935 119.800 -0.108 0.000 2.278 65 Q HA 0.365 4.704 4.340 -0.001 0.000 0.257 65 Q C 0.014 175.818 176.000 -0.326 0.000 0.928 65 Q CA -0.621 55.096 55.803 -0.143 0.000 0.932 65 Q CB 0.738 29.431 28.738 -0.075 0.000 1.221 65 Q HN 0.772 nan 8.270 nan 0.000 0.434 66 R N 2.072 122.365 120.500 -0.345 0.000 2.442 66 R HA 0.502 4.842 4.340 -0.001 0.000 0.291 66 R C -0.923 175.008 176.300 -0.616 0.000 1.069 66 R CA -0.385 55.345 56.100 -0.618 0.000 1.022 66 R CB 0.186 30.194 30.300 -0.487 0.000 0.976 66 R HN 0.529 nan 8.270 nan 0.000 0.443 67 C N 2.778 121.507 119.300 -0.952 0.000 2.634 67 C HA 0.599 5.059 4.460 -0.001 0.000 0.313 67 C C -0.437 174.219 174.990 -0.556 0.000 1.198 67 C CA -0.768 57.816 59.018 -0.724 0.000 1.605 67 C CB 1.890 29.006 27.740 -1.039 0.000 2.196 67 C HN 0.694 nan 8.230 nan 0.000 0.486 68 V N 2.890 122.716 119.914 -0.147 0.000 2.444 68 V HA 0.512 4.631 4.120 -0.001 0.000 0.294 68 V C -0.192 176.041 176.094 0.232 0.000 1.022 68 V CA -0.465 61.875 62.300 0.066 0.000 0.850 68 V CB 1.596 33.432 31.823 0.022 0.000 0.992 68 V HN 0.827 nan 8.190 nan 0.000 0.426 69 R N 3.770 124.461 120.500 0.318 0.000 2.505 69 R HA 0.649 4.988 4.340 -0.001 0.000 0.284 69 R C 0.193 176.663 176.300 0.284 0.000 1.324 69 R CA -0.080 56.226 56.100 0.343 0.000 1.432 69 R CB 1.340 31.889 30.300 0.415 0.000 1.107 69 R HN 0.789 nan 8.270 nan 0.000 0.587 70 A N 0.877 123.863 122.820 0.277 0.000 2.622 70 A HA 0.506 4.825 4.320 -0.001 0.000 0.283 70 A C 0.165 177.869 177.584 0.199 0.000 0.998 70 A CA -0.066 52.102 52.037 0.220 0.000 0.985 70 A CB 1.024 20.145 19.000 0.201 0.000 1.236 70 A HN 0.678 nan 8.150 nan 0.000 0.559 71 G N -2.503 106.407 108.800 0.184 0.000 2.328 71 G HA2 0.611 4.571 3.960 -0.001 0.000 0.295 71 G HA3 0.611 4.571 3.960 -0.001 0.000 0.295 71 G C 0.386 175.330 174.900 0.074 0.000 1.413 71 G CA 0.594 45.758 45.100 0.107 0.000 0.817 71 G HN 1.969 nan 8.290 nan 0.000 0.546 72 G N 0.164 108.974 108.800 0.017 0.000 2.547 72 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.271 72 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.271 72 G C 1.216 176.091 174.900 -0.042 0.000 1.209 72 G CA 1.212 46.303 45.100 -0.014 0.000 0.959 72 G HN 1.674 nan 8.290 nan 0.000 0.563 73 K N 0.126 120.465 120.400 -0.101 0.000 2.057 73 K HA -0.008 4.311 4.320 -0.001 0.000 0.206 73 K C 1.010 177.364 176.600 -0.411 0.000 1.050 73 K CA 1.973 58.080 56.287 -0.299 0.000 0.935 73 K CB -0.136 32.097 32.500 -0.444 0.000 0.715 73 K HN 0.615 nan 8.250 nan 0.000 0.439 74 H N 0.231 119.342 119.070 0.069 0.000 2.685 74 H HA 0.275 4.830 4.556 -0.001 0.000 0.307 74 H C -1.090 174.323 175.328 0.142 0.000 1.017 74 H CA -0.698 55.422 56.048 0.120 0.000 1.237 74 H CB 0.893 30.772 29.762 0.195 0.000 1.409 74 H HN 0.061 nan 8.280 nan 0.000 0.488 75 N N 2.664 121.481 118.700 0.195 0.000 2.504 75 N HA 0.083 4.822 4.740 -0.001 0.000 0.280 75 N C -0.571 175.013 175.510 0.123 0.000 1.052 75 N CA -0.385 52.760 53.050 0.157 0.000 0.887 75 N CB 1.179 39.726 38.487 0.099 0.000 1.323 75 N HN 0.424 nan 8.380 nan 0.000 0.509 76 D N 3.086 123.573 120.400 0.145 0.000 2.440 76 D HA 0.010 4.650 4.640 -0.001 0.000 0.216 76 D C 1.653 178.011 176.300 0.097 0.000 1.150 76 D CA -0.201 53.846 54.000 0.079 0.000 0.832 76 D CB 0.807 41.683 40.800 0.128 0.000 0.992 76 D HN 0.411 nan 8.370 nan 0.000 0.502 77 L N 1.498 122.796 121.223 0.124 0.000 2.043 77 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 77 L C 1.697 178.653 176.870 0.143 0.000 1.075 77 L CA 1.944 56.871 54.840 0.145 0.000 0.752 77 L CB -0.140 41.983 42.059 0.106 0.000 0.891 77 L HN -0.151 nan 8.230 nan 0.000 0.432 78 E N -0.466 119.781 120.200 0.080 0.000 2.482 78 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 78 E C 1.571 178.204 176.600 0.055 0.000 1.047 78 E CA 0.300 56.737 56.400 0.062 0.000 0.869 78 E CB -0.391 29.304 29.700 -0.010 0.000 0.836 78 E HN 0.626 nan 8.360 nan 0.000 0.520 79 N N 0.290 119.008 118.700 0.030 0.000 2.415 79 N HA -0.023 4.717 4.740 -0.001 0.000 0.176 79 N C 0.394 176.029 175.510 0.207 0.000 1.042 79 N CA 0.121 53.181 53.050 0.016 0.000 0.902 79 N CB 0.510 38.776 38.487 -0.368 0.000 0.986 79 N HN -0.039 nan 8.380 nan 0.000 0.447 80 V N 0.941 120.987 119.914 0.220 0.000 2.540 80 V HA 0.214 4.334 4.120 -0.001 0.000 0.297 80 V C 1.524 177.664 176.094 0.077 0.000 1.024 80 V CA 0.998 63.422 62.300 0.206 0.000 1.105 80 V CB 0.308 32.287 31.823 0.260 0.000 0.938 80 V HN 0.606 nan 8.190 nan 0.000 0.482 81 G N 4.061 112.828 108.800 -0.055 0.000 2.225 81 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.254 81 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.254 81 G C 0.395 175.082 174.900 -0.356 0.000 0.988 81 G CA 0.671 45.585 45.100 -0.310 0.000 0.625 81 G HN 0.731 nan 8.290 nan 0.000 0.527 82 Y N 1.351 121.641 120.300 -0.016 0.000 2.458 82 Y HA 0.404 4.954 4.550 -0.001 0.000 0.254 82 Y C 1.800 177.718 175.900 0.030 0.000 1.120 82 Y CA 1.113 59.211 58.100 -0.004 0.000 1.282 82 Y CB 0.855 39.313 38.460 -0.003 0.000 1.109 82 Y HN 0.536 nan 8.280 nan 0.000 0.526 83 T N -3.873 110.799 114.554 0.198 0.000 2.887 83 T HA 0.691 5.040 4.350 -0.001 0.000 0.292 83 T C 0.610 175.386 174.700 0.126 0.000 1.087 83 T CA -0.404 61.801 62.100 0.175 0.000 1.009 83 T CB 1.816 70.860 68.868 0.293 0.000 1.203 83 T HN -0.074 nan 8.240 nan 0.000 0.518 84 A N 0.443 123.300 122.820 0.062 0.000 2.275 84 A HA 0.256 4.576 4.320 -0.001 0.000 0.212 84 A C 1.920 179.425 177.584 -0.132 0.000 1.201 84 A CA 0.340 52.400 52.037 0.039 0.000 0.843 84 A CB -0.529 18.465 19.000 -0.010 0.000 0.873 84 A HN 0.874 nan 8.150 nan 0.000 0.492 85 R N -1.634 118.737 120.500 -0.216 0.000 2.469 85 R HA 0.225 4.564 4.340 -0.001 0.000 0.250 85 R C -0.665 175.231 176.300 -0.673 0.000 0.909 85 R CA -0.216 55.619 56.100 -0.442 0.000 1.050 85 R CB -0.128 29.932 30.300 -0.400 0.000 1.256 85 R HN 0.461 nan 8.270 nan 0.000 0.550 86 H N 1.236 120.091 119.070 -0.357 0.000 2.467 86 H HA 0.427 4.982 4.556 -0.001 0.000 0.326 86 H C -0.612 174.505 175.328 -0.352 0.000 1.094 86 H CA -0.494 55.365 56.048 -0.315 0.000 1.253 86 H CB 0.932 30.648 29.762 -0.078 0.000 1.439 86 H HN 0.115 nan 8.280 nan 0.000 0.479 87 H N 0.228 119.376 119.070 0.131 0.000 2.797 87 H HA 0.144 4.700 4.556 -0.001 0.000 0.362 87 H C 0.821 176.333 175.328 0.306 0.000 1.183 87 H CA -0.383 55.809 56.048 0.240 0.000 1.197 87 H CB 1.649 31.575 29.762 0.273 0.000 1.835 87 H HN 0.752 nan 8.280 nan 0.000 0.567 88 T N -1.482 113.373 114.554 0.501 0.000 2.814 88 T HA -0.009 4.340 4.350 -0.001 0.000 0.254 88 T C 0.793 175.773 174.700 0.468 0.000 1.037 88 T CA 0.377 62.722 62.100 0.409 0.000 1.143 88 T CB -0.107 68.940 68.868 0.299 0.000 0.866 88 T HN 0.296 nan 8.240 nan 0.000 0.431 89 F N 3.327 123.462 119.950 0.309 0.000 2.408 89 F HA 0.557 5.084 4.527 -0.001 0.000 0.344 89 F C -0.931 175.036 175.800 0.278 0.000 1.112 89 F CA -2.024 56.081 58.000 0.175 0.000 1.096 89 F CB 0.853 39.884 39.000 0.053 0.000 1.129 89 F HN 0.332 nan 8.300 nan 0.000 0.486 90 F N 2.176 121.785 119.950 -0.568 0.000 2.713 90 F HA 0.559 5.085 4.527 -0.001 0.000 0.311 90 F C -1.770 173.670 175.800 -0.601 0.000 1.141 90 F CA -1.235 56.539 58.000 -0.377 0.000 0.939 90 F CB 1.132 40.126 39.000 -0.011 0.000 1.325 90 F HN 0.344 nan 8.300 nan 0.000 0.453 91 E N 2.340 122.344 120.200 -0.327 0.000 2.175 91 E HA 0.384 4.734 4.350 -0.001 0.000 0.278 91 E C -1.217 175.256 176.600 -0.210 0.000 0.969 91 E CA -0.903 55.261 56.400 -0.394 0.000 0.796 91 E CB 2.140 31.685 29.700 -0.258 0.000 1.104 91 E HN 0.697 nan 8.360 nan 0.000 0.395 92 M N 4.912 124.327 119.600 -0.309 0.000 2.101 92 M HA 0.298 4.778 4.480 -0.001 0.000 0.340 92 M C -1.485 174.634 176.300 -0.300 0.000 1.057 92 M CA -0.611 54.574 55.300 -0.192 0.000 0.984 92 M CB 0.454 32.978 32.600 -0.126 0.000 1.560 92 M HN 0.411 nan 8.290 nan 0.000 0.435 93 L N 5.249 126.157 121.223 -0.525 0.000 2.278 93 L HA 0.603 4.943 4.340 -0.001 0.000 0.287 93 L C 0.498 176.893 176.870 -0.792 0.000 1.072 93 L CA -0.483 53.772 54.840 -0.975 0.000 0.819 93 L CB 0.583 41.544 42.059 -1.831 0.000 1.176 93 L HN 0.823 nan 8.230 nan 0.000 0.435 94 G N 2.964 111.568 108.800 -0.326 0.000 2.571 94 G HA2 0.478 4.438 3.960 -0.001 0.000 0.304 94 G HA3 0.478 4.438 3.960 -0.001 0.000 0.304 94 G C -1.318 173.317 174.900 -0.440 0.000 1.314 94 G CA -0.636 44.281 45.100 -0.305 0.000 0.975 94 G HN 0.620 nan 8.290 nan 0.000 0.485 95 N N -0.182 118.023 118.700 -0.825 0.000 2.272 95 N HA 0.698 5.438 4.740 -0.001 0.000 0.305 95 N C -1.741 173.141 175.510 -1.048 0.000 1.103 95 N CA -0.598 51.831 53.050 -1.037 0.000 0.791 95 N CB 2.398 39.904 38.487 -1.635 0.000 1.356 95 N HN 0.233 nan 8.380 nan 0.000 0.486 96 F N -0.438 119.396 119.950 -0.192 0.000 2.569 96 F HA 0.402 4.928 4.527 -0.001 0.000 0.312 96 F C 0.249 175.650 175.800 -0.664 0.000 1.109 96 F CA -0.903 56.860 58.000 -0.395 0.000 0.919 96 F CB 2.309 40.910 39.000 -0.665 0.000 1.211 96 F HN 0.464 nan 8.300 nan 0.000 0.446 97 S N 3.044 118.435 115.700 -0.516 0.000 2.530 97 S HA 0.607 5.076 4.470 -0.001 0.000 0.322 97 S C -1.102 173.178 174.600 -0.533 0.000 1.085 97 S CA -0.449 57.319 58.200 -0.719 0.000 1.096 97 S CB -0.025 62.528 63.200 -1.079 0.000 0.988 97 S HN 0.472 nan 8.310 nan 0.000 0.466 98 F N 3.676 123.511 119.950 -0.191 0.000 2.359 98 F HA 0.426 4.953 4.527 -0.001 0.000 0.355 98 F C 1.572 177.283 175.800 -0.148 0.000 1.132 98 F CA -0.349 57.520 58.000 -0.219 0.000 1.246 98 F CB 0.543 39.360 39.000 -0.304 0.000 1.569 98 F HN 0.899 nan 8.300 nan 0.000 0.561 99 G N 1.258 110.065 108.800 0.012 0.000 2.249 99 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.273 99 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.273 99 G C 0.349 175.221 174.900 -0.047 0.000 1.036 99 G CA 0.615 45.694 45.100 -0.035 0.000 0.824 99 G HN 0.563 nan 8.290 nan 0.000 0.504 100 D N -0.568 119.777 120.400 -0.093 0.000 2.818 100 D HA 0.225 4.865 4.640 -0.001 0.000 0.250 100 D C 1.247 177.564 176.300 0.028 0.000 1.496 100 D CA 0.824 54.794 54.000 -0.051 0.000 1.192 100 D CB 0.180 40.920 40.800 -0.100 0.000 0.963 100 D HN 0.488 nan 8.370 nan 0.000 0.259 101 Y N -1.307 119.051 120.300 0.096 0.000 2.545 101 Y HA 0.554 5.103 4.550 -0.001 0.000 0.324 101 Y C -0.231 175.824 175.900 0.258 0.000 1.220 101 Y CA -1.109 57.072 58.100 0.134 0.000 1.290 101 Y CB 0.449 38.987 38.460 0.130 0.000 1.355 101 Y HN 0.085 nan 8.280 nan 0.000 0.516 102 F N -0.079 119.994 119.950 0.205 0.000 3.345 102 F HA 0.445 4.971 4.527 -0.001 0.000 0.253 102 F C 1.353 177.206 175.800 0.088 0.000 1.576 102 F CA -1.356 56.695 58.000 0.086 0.000 0.970 102 F CB 0.379 39.365 39.000 -0.022 0.000 1.808 102 F HN 0.478 nan 8.300 nan 0.000 0.354 103 K N 0.318 120.337 120.400 -0.635 0.000 1.991 103 K HA -0.158 4.161 4.320 -0.001 0.000 0.212 103 K C 1.687 178.069 176.600 -0.363 0.000 1.049 103 K CA 2.046 57.831 56.287 -0.836 0.000 0.932 103 K CB -0.698 31.073 32.500 -1.215 0.000 0.717 103 K HN 0.315 nan 8.250 nan 0.000 0.441 104 L N 2.133 123.186 121.223 -0.283 0.000 1.994 104 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 104 L C 1.636 178.342 176.870 -0.274 0.000 1.071 104 L CA 1.969 56.646 54.840 -0.273 0.000 0.745 104 L CB -0.574 41.358 42.059 -0.212 0.000 0.892 104 L HN 0.162 nan 8.230 nan 0.000 0.431 105 D N -0.383 119.883 120.400 -0.224 0.000 2.178 105 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 105 D C 2.122 178.170 176.300 -0.420 0.000 0.974 105 D CA 1.293 55.022 54.000 -0.451 0.000 0.841 105 D CB 0.069 40.566 40.800 -0.506 0.000 0.953 105 D HN 0.513 nan 8.370 nan 0.000 0.478 106 A N 1.128 123.962 122.820 0.023 0.000 1.877 106 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 106 A C 2.350 179.927 177.584 -0.012 0.000 1.186 106 A CA 0.932 53.102 52.037 0.222 0.000 0.620 106 A CB -0.714 18.493 19.000 0.345 0.000 0.822 106 A HN 0.164 nan 8.150 nan 0.000 0.443 107 I N -0.319 120.148 120.570 -0.171 0.000 2.226 107 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 107 I C 2.372 178.308 176.117 -0.302 0.000 1.100 107 I CA 1.038 62.109 61.300 -0.382 0.000 1.374 107 I CB -0.299 37.232 38.000 -0.783 0.000 1.057 107 I HN 0.304 nan 8.210 nan 0.000 0.413 108 L N -0.376 120.670 121.223 -0.296 0.000 2.046 108 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 108 L C 2.555 179.396 176.870 -0.049 0.000 1.077 108 L CA 1.594 56.317 54.840 -0.195 0.000 0.747 108 L CB -0.687 41.189 42.059 -0.305 0.000 0.896 108 L HN 0.163 nan 8.230 nan 0.000 0.432 109 F N 0.094 120.007 119.950 -0.061 0.000 2.095 109 F HA -0.312 4.215 4.527 -0.001 0.000 0.298 109 F C 2.690 178.444 175.800 -0.076 0.000 1.104 109 F CA 0.835 58.837 58.000 0.003 0.000 1.232 109 F CB -0.327 38.743 39.000 0.117 0.000 0.987 109 F HN 0.080 nan 8.300 nan 0.000 0.475 110 A N 0.030 122.865 122.820 0.024 0.000 1.877 110 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 110 A C 2.107 179.692 177.584 0.002 0.000 1.186 110 A CA 1.302 53.130 52.037 -0.347 0.000 0.620 110 A CB -1.492 16.963 19.000 -0.908 0.000 0.822 110 A HN 0.717 nan 8.150 nan 0.000 0.443 111 W N 0.103 121.367 121.300 -0.060 0.000 2.358 111 W HA -0.182 4.478 4.660 -0.001 0.000 0.303 111 W C 1.788 178.317 176.519 0.017 0.000 1.208 111 W CA 1.697 59.080 57.345 0.063 0.000 1.274 111 W CB -0.187 29.331 29.460 0.096 0.000 1.138 111 W HN 0.359 nan 8.180 nan 0.000 0.515 112 L N 1.056 122.311 121.223 0.053 0.000 1.994 112 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 112 L C 2.560 179.248 176.870 -0.303 0.000 1.071 112 L CA 1.873 56.688 54.840 -0.041 0.000 0.745 112 L CB -1.486 40.638 42.059 0.109 0.000 0.892 112 L HN 0.028 nan 8.230 nan 0.000 0.431 113 L N -0.935 119.851 121.223 -0.728 0.000 2.042 113 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 113 L C 2.266 178.804 176.870 -0.554 0.000 1.076 113 L CA 1.865 55.972 54.840 -1.220 0.000 0.749 113 L CB -0.598 40.429 42.059 -1.720 0.000 0.893 113 L HN 0.287 nan 8.230 nan 0.000 0.432 114 L N -1.124 119.969 121.223 -0.217 0.000 2.056 114 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 114 L C 2.158 178.957 176.870 -0.118 0.000 1.078 114 L CA 1.805 56.637 54.840 -0.014 0.000 0.749 114 L CB -0.852 41.240 42.059 0.055 0.000 0.901 114 L HN 0.560 nan 8.230 nan 0.000 0.433 115 T N -5.781 108.575 114.554 -0.329 0.000 2.975 115 T HA 0.069 4.419 4.350 -0.001 0.000 0.257 115 T C 0.902 175.504 174.700 -0.164 0.000 1.003 115 T CA -0.120 61.757 62.100 -0.371 0.000 0.932 115 T CB 0.219 68.556 68.868 -0.886 0.000 1.087 115 T HN 0.055 nan 8.240 nan 0.000 0.512 116 S N 2.120 117.787 115.700 -0.055 0.000 2.549 116 S HA 0.063 4.533 4.470 -0.001 0.000 0.283 116 S C 1.530 176.169 174.600 0.064 0.000 1.320 116 S CA -0.079 58.165 58.200 0.074 0.000 1.058 116 S CB 0.740 64.111 63.200 0.284 0.000 0.882 116 S HN 0.644 nan 8.310 nan 0.000 0.498 117 E N 3.883 124.099 120.200 0.027 0.000 2.267 117 E HA -0.208 4.142 4.350 -0.001 0.000 0.197 117 E C 1.210 177.775 176.600 -0.058 0.000 0.998 117 E CA 1.236 57.635 56.400 -0.003 0.000 0.830 117 E CB -0.138 29.557 29.700 -0.008 0.000 0.751 117 E HN 0.709 nan 8.360 nan 0.000 0.491 118 K N -0.710 119.618 120.400 -0.121 0.000 2.418 118 K HA 0.022 4.342 4.320 -0.001 0.000 0.195 118 K C 0.301 176.502 176.600 -0.665 0.000 1.035 118 K CA 0.717 56.764 56.287 -0.400 0.000 1.003 118 K CB 0.117 32.316 32.500 -0.502 0.000 0.793 118 K HN 0.220 nan 8.250 nan 0.000 0.494 119 W N -1.166 120.111 121.300 -0.039 0.000 4.187 119 W HA 0.221 4.881 4.660 -0.001 0.000 0.641 119 W C 1.156 177.706 176.519 0.052 0.000 3.211 119 W CA -0.847 56.440 57.345 -0.096 0.000 1.093 119 W CB -0.624 28.646 29.460 -0.318 0.000 2.402 119 W HN -0.305 nan 8.180 nan 0.000 0.443 120 F N 1.148 121.196 119.950 0.163 0.000 2.407 120 F HA 0.169 4.695 4.527 -0.001 0.000 0.299 120 F C 1.902 177.691 175.800 -0.017 0.000 1.097 120 F CA 0.859 58.874 58.000 0.025 0.000 1.422 120 F CB -1.588 37.391 39.000 -0.036 0.000 1.067 120 F HN 0.259 nan 8.300 nan 0.000 0.539 121 A N 0.547 123.464 122.820 0.161 0.000 2.745 121 A HA -0.252 4.068 4.320 -0.001 0.000 0.296 121 A C 0.430 178.038 177.584 0.040 0.000 1.500 121 A CA 0.206 52.282 52.037 0.065 0.000 0.766 121 A CB -2.525 16.512 19.000 0.062 0.000 1.030 121 A HN 0.276 nan 8.150 nan 0.000 0.489 122 L N 0.410 121.645 121.223 0.020 0.000 2.456 122 L HA 0.285 4.624 4.340 -0.001 0.000 0.272 122 L C -1.455 175.437 176.870 0.036 0.000 1.189 122 L CA -1.623 53.231 54.840 0.023 0.000 0.846 122 L CB 0.228 42.294 42.059 0.012 0.000 1.111 122 L HN 0.254 nan 8.230 nan 0.000 0.475 123 P HA 0.045 nan 4.420 nan 0.000 0.265 123 P C -0.169 177.187 177.300 0.094 0.000 1.222 123 P CA -0.012 63.146 63.100 0.097 0.000 0.767 123 P CB 0.522 32.294 31.700 0.121 0.000 0.801 124 K N 2.725 123.163 120.400 0.064 0.000 2.152 124 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 124 K C 1.810 178.511 176.600 0.167 0.000 1.048 124 K CA 1.373 57.739 56.287 0.133 0.000 0.933 124 K CB 0.028 32.668 32.500 0.233 0.000 0.721 124 K HN 0.572 nan 8.250 nan 0.000 0.447 125 E N 1.214 121.468 120.200 0.091 0.000 2.338 125 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 125 E C 1.215 177.824 176.600 0.015 0.000 1.007 125 E CA 1.045 57.463 56.400 0.031 0.000 0.849 125 E CB -0.070 29.642 29.700 0.020 0.000 0.774 125 E HN 0.321 nan 8.360 nan 0.000 0.506 126 R N 0.374 120.897 120.500 0.038 0.000 2.334 126 R HA 0.331 4.670 4.340 -0.001 0.000 0.216 126 R C 0.337 176.708 176.300 0.118 0.000 0.905 126 R CA -0.113 55.970 56.100 -0.028 0.000 1.064 126 R CB 0.307 30.408 30.300 -0.332 0.000 1.046 126 R HN 0.089 nan 8.270 nan 0.000 0.508 127 L N 0.864 122.212 121.223 0.208 0.000 2.295 127 L HA 0.348 4.688 4.340 -0.001 0.000 0.285 127 L C -0.851 176.166 176.870 0.245 0.000 1.035 127 L CA -0.651 54.398 54.840 0.347 0.000 0.806 127 L CB 0.803 43.110 42.059 0.413 0.000 1.214 127 L HN -0.083 nan 8.230 nan 0.000 0.426 128 W N 2.953 124.328 121.300 0.125 0.000 2.706 128 W HA 0.700 5.359 4.660 -0.001 0.000 0.346 128 W C -0.579 175.918 176.519 -0.037 0.000 1.071 128 W CA -0.741 56.608 57.345 0.007 0.000 1.206 128 W CB 1.808 31.268 29.460 0.001 0.000 1.413 128 W HN 0.180 nan 8.180 nan 0.000 0.542 129 V N -0.725 119.176 119.914 -0.020 0.000 2.962 129 V HA 0.933 5.053 4.120 -0.001 0.000 0.313 129 V C -0.407 175.653 176.094 -0.056 0.000 1.099 129 V CA -1.018 61.153 62.300 -0.216 0.000 0.971 129 V CB 1.180 32.331 31.823 -1.119 0.000 1.028 129 V HN 0.598 nan 8.190 nan 0.000 0.430 130 T N 0.692 115.304 114.554 0.096 0.000 2.887 130 T HA 0.873 5.223 4.350 -0.001 0.000 0.288 130 T C -0.331 174.500 174.700 0.218 0.000 1.021 130 T CA -0.289 61.904 62.100 0.155 0.000 1.000 130 T CB 1.515 70.525 68.868 0.236 0.000 1.034 130 T HN 2.028 nan 8.240 nan 0.000 0.467 131 V N 0.148 120.220 119.914 0.264 0.000 3.001 131 V HA 0.664 4.784 4.120 -0.001 0.000 0.314 131 V C -0.842 175.488 176.094 0.393 0.000 1.099 131 V CA -1.508 61.008 62.300 0.360 0.000 0.989 131 V CB 1.426 33.492 31.823 0.405 0.000 1.040 131 V HN 0.894 nan 8.190 nan 0.000 0.434 132 Y N 1.531 121.996 120.300 0.276 0.000 2.620 132 Y HA 0.173 4.723 4.550 -0.001 0.000 0.330 132 Y C 1.702 177.733 175.900 0.218 0.000 1.186 132 Y CA 0.531 58.788 58.100 0.263 0.000 1.467 132 Y CB 0.976 39.633 38.460 0.328 0.000 1.262 132 Y HN 1.058 nan 8.280 nan 0.000 0.550 133 E N 1.895 122.046 120.200 -0.081 0.000 2.130 133 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 133 E C 1.623 178.155 176.600 -0.114 0.000 0.998 133 E CA 1.883 58.221 56.400 -0.103 0.000 0.806 133 E CB 0.074 29.674 29.700 -0.165 0.000 0.738 133 E HN 0.724 nan 8.360 nan 0.000 0.459 134 S N -0.306 115.255 115.700 -0.232 0.000 2.603 134 S HA -0.044 4.426 4.470 -0.001 0.000 0.220 134 S C 0.662 175.315 174.600 0.088 0.000 0.967 134 S CA 0.120 58.275 58.200 -0.076 0.000 0.920 134 S CB 0.301 63.443 63.200 -0.095 0.000 0.773 134 S HN 0.107 nan 8.310 nan 0.000 0.529 135 D N 2.388 122.896 120.400 0.180 0.000 2.558 135 D HA 0.193 4.832 4.640 -0.001 0.000 0.221 135 D C 0.032 176.448 176.300 0.193 0.000 1.143 135 D CA -0.190 53.958 54.000 0.247 0.000 1.010 135 D CB 0.130 41.157 40.800 0.379 0.000 1.068 135 D HN 0.100 nan 8.370 nan 0.000 0.511 136 D N 1.572 122.046 120.400 0.123 0.000 2.178 136 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 136 D C 1.497 177.870 176.300 0.121 0.000 0.974 136 D CA 0.808 54.868 54.000 0.100 0.000 0.841 136 D CB 0.384 41.207 40.800 0.038 0.000 0.953 136 D HN 0.584 nan 8.370 nan 0.000 0.478 137 E N 0.800 121.045 120.200 0.074 0.000 2.051 137 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 137 E C 2.149 178.742 176.600 -0.011 0.000 0.991 137 E CA 1.061 57.465 56.400 0.006 0.000 0.799 137 E CB -0.043 29.621 29.700 -0.059 0.000 0.748 137 E HN 0.181 nan 8.360 nan 0.000 0.449 138 A N 0.673 123.514 122.820 0.035 0.000 1.902 138 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 138 A C 2.028 179.727 177.584 0.193 0.000 1.181 138 A CA 1.371 53.455 52.037 0.078 0.000 0.623 138 A CB -0.826 18.348 19.000 0.290 0.000 0.818 138 A HN 0.401 nan 8.150 nan 0.000 0.443 139 Y N 0.365 120.756 120.300 0.152 0.000 2.097 139 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 139 Y C 2.571 178.529 175.900 0.097 0.000 1.152 139 Y CA 2.317 60.514 58.100 0.162 0.000 1.136 139 Y CB -0.048 38.476 38.460 0.106 0.000 0.975 139 Y HN 0.411 nan 8.280 nan 0.000 0.498 140 E N 0.730 121.084 120.200 0.255 0.000 2.085 140 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 140 E C 2.154 178.738 176.600 -0.026 0.000 0.994 140 E CA 1.824 58.298 56.400 0.123 0.000 0.801 140 E CB -0.403 29.345 29.700 0.079 0.000 0.743 140 E HN 0.676 nan 8.360 nan 0.000 0.453 141 I N -0.526 119.981 120.570 -0.105 0.000 2.127 141 I HA -0.283 3.886 4.170 -0.001 0.000 0.241 141 I C 2.363 178.307 176.117 -0.288 0.000 1.075 141 I CA 1.531 62.679 61.300 -0.252 0.000 1.334 141 I CB -0.467 37.294 38.000 -0.399 0.000 1.040 141 I HN 0.207 nan 8.210 nan 0.000 0.405 142 W N 0.925 122.088 121.300 -0.228 0.000 2.358 142 W HA -0.196 4.464 4.660 -0.001 0.000 0.303 142 W C 2.682 178.989 176.519 -0.353 0.000 1.208 142 W CA 1.162 58.308 57.345 -0.330 0.000 1.274 142 W CB -0.181 29.078 29.460 -0.335 0.000 1.138 142 W HN 0.162 nan 8.180 nan 0.000 0.515 143 E N 0.639 120.774 120.200 -0.108 0.000 2.028 143 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 143 E C 1.775 178.323 176.600 -0.087 0.000 0.988 143 E CA 1.339 57.653 56.400 -0.143 0.000 0.799 143 E CB -0.014 29.604 29.700 -0.138 0.000 0.755 143 E HN 0.245 nan 8.360 nan 0.000 0.447 144 K N -0.698 119.659 120.400 -0.071 0.000 2.287 144 K HA 0.046 4.366 4.320 -0.001 0.000 0.199 144 K C 2.055 178.605 176.600 -0.084 0.000 1.061 144 K CA 0.251 56.503 56.287 -0.058 0.000 0.976 144 K CB 0.341 32.822 32.500 -0.031 0.000 0.898 144 K HN -0.022 nan 8.250 nan 0.000 0.492 145 E N 0.755 120.881 120.200 -0.123 0.000 2.060 145 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 145 E C 2.157 178.658 176.600 -0.166 0.000 0.974 145 E CA 0.956 57.268 56.400 -0.146 0.000 0.808 145 E CB 0.003 29.588 29.700 -0.192 0.000 0.768 145 E HN -0.005 nan 8.360 nan 0.000 0.453 146 V N -0.223 119.552 119.914 -0.232 0.000 2.426 146 V HA 0.085 4.205 4.120 -0.001 0.000 0.242 146 V C 1.495 177.458 176.094 -0.218 0.000 1.036 146 V CA 1.333 63.449 62.300 -0.308 0.000 1.044 146 V CB -0.353 31.159 31.823 -0.519 0.000 0.688 146 V HN 0.491 nan 8.190 nan 0.000 0.462 147 G N 0.483 109.179 108.800 -0.173 0.000 2.141 147 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.195 147 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.195 147 G C -0.034 174.786 174.900 -0.133 0.000 1.012 147 G CA -0.176 44.856 45.100 -0.114 0.000 0.696 147 G HN 0.403 nan 8.290 nan 0.000 0.508 148 I N 1.434 121.883 120.570 -0.201 0.000 2.533 148 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 148 I C -1.476 174.525 176.117 -0.193 0.000 1.109 148 I CA -1.687 59.477 61.300 -0.227 0.000 1.412 148 I CB 0.755 38.554 38.000 -0.335 0.000 1.396 148 I HN -0.069 nan 8.210 nan 0.000 0.543 149 P HA 0.053 nan 4.420 nan 0.000 0.265 149 P C 0.342 177.529 177.300 -0.189 0.000 1.193 149 P CA 0.020 63.024 63.100 -0.160 0.000 0.765 149 P CB 0.449 32.050 31.700 -0.166 0.000 0.823 150 R N 2.621 123.048 120.500 -0.121 0.000 2.139 150 R HA -0.179 4.161 4.340 -0.001 0.000 0.243 150 R C 1.856 178.106 176.300 -0.084 0.000 1.145 150 R CA 1.365 57.418 56.100 -0.078 0.000 0.976 150 R CB -0.279 30.041 30.300 0.032 0.000 0.866 150 R HN 0.640 nan 8.270 nan 0.000 0.449 151 E N 0.843 120.968 120.200 -0.125 0.000 2.409 151 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 151 E C 0.987 177.421 176.600 -0.276 0.000 1.024 151 E CA 1.017 57.336 56.400 -0.135 0.000 0.861 151 E CB -0.024 29.599 29.700 -0.128 0.000 0.788 151 E HN 0.345 nan 8.360 nan 0.000 0.521 152 R N 0.586 120.826 120.500 -0.434 0.000 2.509 152 R HA 0.391 4.730 4.340 -0.001 0.000 0.300 152 R C 0.146 176.276 176.300 -0.283 0.000 0.985 152 R CA -0.117 55.573 56.100 -0.683 0.000 1.092 152 R CB 0.562 30.199 30.300 -1.105 0.000 1.237 152 R HN 0.128 nan 8.270 nan 0.000 0.546 153 I N 2.398 122.855 120.570 -0.189 0.000 2.328 153 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 153 I C -0.395 175.743 176.117 0.035 0.000 1.012 153 I CA -0.681 60.522 61.300 -0.161 0.000 1.195 153 I CB 1.376 39.159 38.000 -0.362 0.000 1.350 153 I HN -0.191 nan 8.210 nan 0.000 0.464 154 I N 6.257 126.866 120.570 0.064 0.000 2.378 154 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 154 I C 0.311 176.513 176.117 0.142 0.000 0.992 154 I CA -0.609 60.751 61.300 0.100 0.000 1.154 154 I CB 1.378 39.401 38.000 0.038 0.000 1.315 154 I HN 0.516 nan 8.210 nan 0.000 0.448 155 R N 6.386 126.978 120.500 0.153 0.000 2.254 155 R HA 0.655 4.995 4.340 -0.001 0.000 0.318 155 R C -0.660 175.706 176.300 0.110 0.000 1.031 155 R CA -0.460 55.732 56.100 0.152 0.000 0.905 155 R CB 1.467 31.830 30.300 0.105 0.000 1.050 155 R HN 0.513 nan 8.270 nan 0.000 0.456 156 I N 1.922 122.584 120.570 0.153 0.000 2.436 156 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 156 I C 0.796 177.017 176.117 0.174 0.000 1.010 156 I CA -0.540 60.853 61.300 0.154 0.000 1.098 156 I CB 2.101 40.216 38.000 0.192 0.000 1.266 156 I HN 0.700 nan 8.210 nan 0.000 0.434 157 G N 3.663 112.520 108.800 0.094 0.000 2.630 157 G HA2 0.152 4.111 3.960 -0.001 0.000 0.223 157 G HA3 0.152 4.111 3.960 -0.001 0.000 0.223 157 G C -0.287 174.719 174.900 0.177 0.000 1.434 157 G CA -0.306 44.815 45.100 0.035 0.000 1.057 157 G HN 0.545 nan 8.290 nan 0.000 0.570 158 D N 1.279 121.744 120.400 0.107 0.000 2.600 158 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 158 D C 1.108 177.459 176.300 0.086 0.000 1.119 158 D CA -0.133 53.944 54.000 0.128 0.000 1.051 158 D CB 0.061 40.882 40.800 0.034 0.000 1.106 158 D HN 0.431 nan 8.370 nan 0.000 0.491 159 N N 0.206 118.974 118.700 0.113 0.000 2.521 159 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 159 N C 0.556 176.109 175.510 0.072 0.000 1.146 159 N CA 0.194 53.293 53.050 0.082 0.000 0.893 159 N CB 0.224 38.765 38.487 0.091 0.000 0.975 159 N HN 0.171 nan 8.380 nan 0.000 0.451 160 K N -0.359 120.087 120.400 0.077 0.000 2.440 160 K HA 0.241 4.561 4.320 -0.001 0.000 0.206 160 K C 0.405 177.028 176.600 0.038 0.000 1.025 160 K CA 0.252 56.576 56.287 0.062 0.000 1.135 160 K CB 0.450 32.996 32.500 0.077 0.000 0.856 160 K HN 0.247 nan 8.250 nan 0.000 0.502 161 G N 0.708 109.525 108.800 0.028 0.000 2.132 161 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.234 161 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.234 161 G C -0.076 174.823 174.900 -0.001 0.000 0.989 161 G CA -0.000 45.106 45.100 0.011 0.000 0.676 161 G HN 0.503 nan 8.290 nan 0.000 0.522 162 A N -1.038 121.780 122.820 -0.004 0.000 2.608 162 A HA 0.838 5.157 4.320 -0.001 0.000 0.292 162 A C -3.088 174.467 177.584 -0.048 0.000 1.066 162 A CA -0.996 51.028 52.037 -0.022 0.000 0.676 162 A CB 1.130 20.125 19.000 -0.010 0.000 1.277 162 A HN 0.121 nan 8.150 nan 0.000 0.413 163 P HA 0.270 nan 4.420 nan 0.000 0.261 163 P C -0.573 176.619 177.300 -0.180 0.000 1.183 163 P CA 1.258 64.222 63.100 -0.227 0.000 0.761 163 P CB -0.218 31.346 31.700 -0.225 0.000 0.785 164 Y N 0.115 120.298 120.300 -0.196 0.000 4.916 164 Y HA -0.275 4.275 4.550 -0.001 0.000 0.247 164 Y C 0.907 176.679 175.900 -0.212 0.000 0.962 164 Y CA 0.831 58.648 58.100 -0.472 0.000 1.933 164 Y CB -2.487 35.488 38.460 -0.809 0.000 1.451 164 Y HN 0.451 nan 8.280 nan 0.000 0.539 165 A N 0.901 123.749 122.820 0.047 0.000 2.506 165 A HA 0.667 4.987 4.320 -0.001 0.000 0.320 165 A C 0.420 178.086 177.584 0.136 0.000 1.424 165 A CA 0.631 52.719 52.037 0.086 0.000 1.044 165 A CB 0.573 19.602 19.000 0.049 0.000 1.140 165 A HN 0.448 nan 8.150 nan 0.000 0.538 166 S N 1.252 117.071 115.700 0.197 0.000 2.537 166 S HA 0.346 4.816 4.470 -0.001 0.000 0.271 166 S C -0.165 174.587 174.600 0.253 0.000 1.148 166 S CA -0.583 57.767 58.200 0.251 0.000 0.868 166 S CB 1.155 64.586 63.200 0.385 0.000 1.115 166 S HN 0.529 nan 8.310 nan 0.000 0.461 167 D N 2.320 122.867 120.400 0.245 0.000 2.309 167 D HA -0.010 4.629 4.640 -0.001 0.000 0.212 167 D C 0.400 176.866 176.300 0.276 0.000 0.968 167 D CA 1.141 55.294 54.000 0.256 0.000 0.882 167 D CB -0.129 40.817 40.800 0.243 0.000 0.918 167 D HN 0.539 nan 8.370 nan 0.000 0.503 168 N N -0.814 118.062 118.700 0.294 0.000 2.328 168 N HA 0.142 4.881 4.740 -0.001 0.000 0.247 168 N C -1.038 174.508 175.510 0.060 0.000 1.165 168 N CA -0.205 53.003 53.050 0.263 0.000 0.873 168 N CB 0.490 39.218 38.487 0.401 0.000 1.125 168 N HN -0.038 nan 8.380 nan 0.000 0.513 169 F N 0.337 120.234 119.950 -0.087 0.000 2.612 169 F HA 0.358 4.885 4.527 -0.001 0.000 0.332 169 F C -1.434 174.416 175.800 0.083 0.000 1.167 169 F CA -1.185 56.722 58.000 -0.155 0.000 0.970 169 F CB 0.838 39.657 39.000 -0.301 0.000 1.234 169 F HN -0.018 nan 8.300 nan 0.000 0.453 170 W N 7.257 128.406 121.300 -0.252 0.000 2.390 170 W HA 0.555 5.215 4.660 -0.001 0.000 0.312 170 W C -1.110 175.376 176.519 -0.055 0.000 1.123 170 W CA -0.222 57.082 57.345 -0.069 0.000 1.202 170 W CB 1.219 30.620 29.460 -0.098 0.000 1.251 170 W HN 0.477 nan 8.180 nan 0.000 0.511 171 Q N 5.981 125.381 119.800 -0.667 0.000 2.340 171 Q HA 0.200 4.539 4.340 -0.001 0.000 0.268 171 Q C 1.128 176.466 176.000 -1.103 0.000 1.031 171 Q CA -0.662 54.806 55.803 -0.557 0.000 0.804 171 Q CB 2.453 31.066 28.738 -0.210 0.000 1.286 171 Q HN 0.769 nan 8.270 nan 0.000 0.448 172 M N 1.260 120.446 119.600 -0.690 0.000 2.117 172 M HA -0.026 4.454 4.480 -0.001 0.000 0.262 172 M C 0.359 176.544 176.300 -0.191 0.000 1.065 172 M CA 2.118 57.184 55.300 -0.389 0.000 1.114 172 M CB 0.248 32.887 32.600 0.064 0.000 1.361 172 M HN 0.757 nan 8.290 nan 0.000 0.408 173 G N -1.638 107.054 108.800 -0.179 0.000 2.561 173 G HA2 0.141 4.101 3.960 -0.001 0.000 0.310 173 G HA3 0.141 4.101 3.960 -0.001 0.000 0.310 173 G C -0.954 173.876 174.900 -0.118 0.000 1.292 173 G CA -0.133 44.880 45.100 -0.145 0.000 0.811 173 G HN 0.124 nan 8.290 nan 0.000 0.482 174 D N 0.107 120.454 120.400 -0.088 0.000 2.218 174 D HA 0.028 4.667 4.640 -0.001 0.000 0.204 174 D C 1.606 177.886 176.300 -0.035 0.000 0.976 174 D CA 1.976 55.940 54.000 -0.060 0.000 0.853 174 D CB 0.042 40.813 40.800 -0.048 0.000 0.939 174 D HN 0.583 nan 8.370 nan 0.000 0.481 175 T N -3.201 111.339 114.554 -0.024 0.000 2.916 175 T HA 0.659 5.009 4.350 -0.001 0.000 0.292 175 T C 0.347 175.054 174.700 0.011 0.000 1.064 175 T CA -0.221 61.878 62.100 -0.001 0.000 1.011 175 T CB 2.923 71.795 68.868 0.007 0.000 1.152 175 T HN 0.230 nan 8.240 nan 0.000 0.510 176 G N 1.005 109.828 108.800 0.038 0.000 2.423 176 G HA2 0.227 4.187 3.960 -0.001 0.000 0.684 176 G HA3 0.227 4.187 3.960 -0.001 0.000 0.684 176 G C -3.371 171.579 174.900 0.084 0.000 1.309 176 G CA -1.041 44.098 45.100 0.065 0.000 0.950 176 G HN 0.796 nan 8.290 nan 0.000 0.587 177 P HA 0.414 nan 4.420 nan 0.000 0.264 177 P C 0.540 177.894 177.300 0.091 0.000 1.183 177 P CA 0.644 63.808 63.100 0.107 0.000 0.763 177 P CB 0.290 32.042 31.700 0.086 0.000 0.807 178 C N 1.160 120.512 119.300 0.086 0.000 3.321 178 C HA 1.003 5.463 4.460 -0.001 0.000 0.329 178 C C -0.150 174.777 174.990 -0.105 0.000 1.394 178 C CA -0.217 58.808 59.018 0.012 0.000 1.291 178 C CB 1.392 29.169 27.740 0.060 0.000 1.606 178 C HN 0.805 nan 8.230 nan 0.000 0.463 179 G N 0.023 108.480 108.800 -0.571 0.000 2.328 179 G HA2 0.667 4.626 3.960 -0.001 0.000 0.295 179 G HA3 0.667 4.626 3.960 -0.001 0.000 0.295 179 G C -3.627 170.744 174.900 -0.882 0.000 1.413 179 G CA -0.590 44.150 45.100 -0.599 0.000 0.817 179 G HN 0.705 nan 8.290 nan 0.000 0.546 180 P HA 0.434 nan 4.420 nan 0.000 0.269 180 P C 0.216 177.498 177.300 -0.030 0.000 1.215 180 P CA -0.042 63.019 63.100 -0.065 0.000 0.780 180 P CB 0.899 32.837 31.700 0.396 0.000 0.898 181 C N -0.902 118.388 119.300 -0.017 0.000 3.171 181 C HA 0.864 5.324 4.460 -0.001 0.000 0.308 181 C C -0.319 174.694 174.990 0.038 0.000 1.334 181 C CA -0.649 58.279 59.018 -0.149 0.000 1.473 181 C CB 1.290 28.946 27.740 -0.141 0.000 1.866 181 C HN 0.608 nan 8.230 nan 0.000 0.465 182 T N 0.815 115.344 114.554 -0.043 0.000 2.861 182 T HA 0.620 4.970 4.350 -0.001 0.000 0.287 182 T C -1.043 173.740 174.700 0.138 0.000 1.003 182 T CA -0.037 62.178 62.100 0.192 0.000 0.977 182 T CB 1.056 70.193 68.868 0.448 0.000 0.996 182 T HN 0.868 nan 8.240 nan 0.000 0.448 183 E N 3.642 123.957 120.200 0.191 0.000 2.212 183 E HA 0.511 4.861 4.350 -0.001 0.000 0.268 183 E C -0.672 176.017 176.600 0.148 0.000 0.902 183 E CA -0.877 55.598 56.400 0.125 0.000 0.779 183 E CB 2.401 32.163 29.700 0.102 0.000 1.172 183 E HN 0.571 nan 8.360 nan 0.000 0.409 184 I N 2.570 123.182 120.570 0.069 0.000 2.354 184 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 184 I C -0.800 175.360 176.117 0.071 0.000 0.989 184 I CA -0.571 60.819 61.300 0.150 0.000 1.188 184 I CB 0.542 38.688 38.000 0.243 0.000 1.342 184 I HN 0.314 nan 8.210 nan 0.000 0.457 185 F N 5.283 125.357 119.950 0.206 0.000 2.492 185 F HA 0.424 4.950 4.527 -0.001 0.000 0.327 185 F C -0.399 175.593 175.800 0.321 0.000 1.079 185 F CA -0.758 57.383 58.000 0.236 0.000 0.967 185 F CB 1.424 40.533 39.000 0.182 0.000 1.169 185 F HN 0.281 nan 8.300 nan 0.000 0.472 186 Y N 2.046 122.523 120.300 0.295 0.000 2.335 186 Y HA 0.335 4.885 4.550 -0.001 0.000 0.338 186 Y C -0.558 175.391 175.900 0.083 0.000 0.977 186 Y CA -1.176 57.021 58.100 0.163 0.000 1.114 186 Y CB 0.996 39.449 38.460 -0.012 0.000 1.182 186 Y HN 0.555 nan 8.280 nan 0.000 0.463 187 D N 4.366 124.469 120.400 -0.496 0.000 2.352 187 D HA 0.061 4.701 4.640 -0.001 0.000 0.245 187 D C 0.657 176.545 176.300 -0.688 0.000 1.224 187 D CA 0.446 54.075 54.000 -0.619 0.000 0.879 187 D CB 0.367 40.904 40.800 -0.437 0.000 1.057 187 D HN 0.747 nan 8.370 nan 0.000 0.491 188 H N 3.126 121.998 119.070 -0.329 0.000 2.555 188 H HA 0.191 4.747 4.556 -0.001 0.000 0.269 188 H C 1.204 176.474 175.328 -0.096 0.000 0.988 188 H CA 0.916 56.920 56.048 -0.073 0.000 1.178 188 H CB 0.373 30.158 29.762 0.039 0.000 1.373 188 H HN 0.674 nan 8.280 nan 0.000 0.588 189 G N 1.348 110.062 108.800 -0.143 0.000 2.541 189 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 189 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 189 G C 0.143 174.983 174.900 -0.100 0.000 1.286 189 G CA -0.091 44.949 45.100 -0.100 0.000 0.894 189 G HN 0.318 nan 8.290 nan 0.000 0.575 190 D N -1.244 119.076 120.400 -0.134 0.000 2.363 190 D HA -0.018 4.622 4.640 -0.001 0.000 0.226 190 D C 1.298 177.491 176.300 -0.178 0.000 1.020 190 D CA 1.304 55.201 54.000 -0.171 0.000 0.892 190 D CB -0.285 40.400 40.800 -0.192 0.000 0.900 190 D HN 0.589 nan 8.370 nan 0.000 0.531 191 H N -0.196 118.882 119.070 0.014 0.000 2.551 191 H HA 0.150 4.706 4.556 -0.001 0.000 0.266 191 H C 0.320 175.679 175.328 0.052 0.000 0.977 191 H CA 0.232 56.301 56.048 0.036 0.000 1.163 191 H CB 0.845 30.629 29.762 0.037 0.000 1.381 191 H HN 0.187 nan 8.280 nan 0.000 0.581 192 I N -0.009 120.636 120.570 0.126 0.000 2.441 192 I HA 0.028 4.197 4.170 -0.001 0.000 0.295 192 I C 0.054 176.249 176.117 0.130 0.000 0.994 192 I CA -1.235 60.140 61.300 0.124 0.000 1.144 192 I CB 1.374 39.422 38.000 0.079 0.000 1.314 192 I HN 0.090 nan 8.210 nan 0.000 0.445 193 W N 5.938 127.251 121.300 0.021 0.000 2.216 193 W HA 0.514 5.173 4.660 -0.001 0.000 0.326 193 W C 0.488 177.030 176.519 0.039 0.000 1.319 193 W CA 1.233 58.594 57.345 0.026 0.000 1.213 193 W CB 0.864 30.340 29.460 0.027 0.000 1.171 193 W HN 0.748 nan 8.180 nan 0.000 0.557 194 G N 2.787 111.122 108.800 -0.774 0.000 2.321 194 G HA2 0.409 4.368 3.960 -0.001 0.000 0.339 194 G HA3 0.409 4.368 3.960 -0.001 0.000 0.339 194 G C -0.941 173.718 174.900 -0.401 0.000 1.518 194 G CA -0.531 44.165 45.100 -0.673 0.000 0.994 194 G HN 1.017 nan 8.290 nan 0.000 0.668 195 G N 0.137 108.711 108.800 -0.377 0.000 2.568 195 G HA2 0.912 4.871 3.960 -0.001 0.000 0.313 195 G HA3 0.912 4.871 3.960 -0.001 0.000 0.313 195 G C -2.636 171.796 174.900 -0.779 0.000 1.227 195 G CA -1.404 43.447 45.100 -0.415 0.000 0.979 195 G HN 0.603 nan 8.290 nan 0.000 0.486 196 P HA 0.212 nan 4.420 nan 0.000 0.272 196 P C -2.609 174.132 177.300 -0.931 0.000 1.240 196 P CA -1.176 60.843 63.100 -1.802 0.000 0.791 196 P CB 0.193 30.692 31.700 -2.003 0.000 0.978 197 P HA -0.032 nan 4.420 nan 0.000 0.266 197 P C 1.035 178.106 177.300 -0.381 0.000 1.195 197 P CA 1.235 63.956 63.100 -0.632 0.000 0.768 197 P CB -0.199 30.921 31.700 -0.967 0.000 0.838 198 G N 1.313 109.982 108.800 -0.218 0.000 2.217 198 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.246 198 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.246 198 G C 0.341 175.163 174.900 -0.130 0.000 0.990 198 G CA 0.385 45.409 45.100 -0.128 0.000 0.627 198 G HN 0.901 nan 8.290 nan 0.000 0.522 199 S N 0.297 115.878 115.700 -0.198 0.000 2.672 199 S HA 0.703 5.173 4.470 -0.001 0.000 0.276 199 S C -0.871 173.658 174.600 -0.119 0.000 1.207 199 S CA -0.528 57.566 58.200 -0.177 0.000 1.002 199 S CB 2.324 65.361 63.200 -0.271 0.000 0.998 199 S HN -0.038 nan 8.310 nan 0.000 0.542 200 P HA -0.030 nan 4.420 nan 0.000 0.219 200 P C 0.361 177.656 177.300 -0.009 0.000 1.146 200 P CA 1.156 64.239 63.100 -0.028 0.000 0.808 200 P CB -0.025 31.667 31.700 -0.012 0.000 0.779 201 E N -0.603 119.532 120.200 -0.108 0.000 2.437 201 E HA -0.008 4.341 4.350 -0.001 0.000 0.195 201 E C 1.286 177.779 176.600 -0.178 0.000 1.029 201 E CA -0.094 56.198 56.400 -0.181 0.000 0.948 201 E CB -0.125 29.218 29.700 -0.595 0.000 1.082 201 E HN 0.525 nan 8.360 nan 0.000 0.456 202 E N 0.672 120.806 120.200 -0.109 0.000 2.204 202 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 202 E C 1.256 177.877 176.600 0.035 0.000 0.990 202 E CA 1.200 57.533 56.400 -0.110 0.000 0.821 202 E CB -0.039 29.590 29.700 -0.118 0.000 0.750 202 E HN 0.025 nan 8.360 nan 0.000 0.477 203 D N 1.011 121.487 120.400 0.127 0.000 2.363 203 D HA 0.056 4.695 4.640 -0.001 0.000 0.226 203 D C 0.716 177.186 176.300 0.284 0.000 1.020 203 D CA 0.644 54.766 54.000 0.203 0.000 0.892 203 D CB -0.041 40.877 40.800 0.197 0.000 0.900 203 D HN 0.292 nan 8.370 nan 0.000 0.531 204 G N -0.387 108.615 108.800 0.337 0.000 2.667 204 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.250 204 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.250 204 G C 0.441 175.492 174.900 0.252 0.000 1.212 204 G CA -0.422 44.939 45.100 0.436 0.000 0.874 204 G HN 0.053 nan 8.290 nan 0.000 0.561 205 D N -0.854 119.681 120.400 0.225 0.000 2.328 205 D HA 0.009 4.648 4.640 -0.001 0.000 0.226 205 D C 2.083 178.424 176.300 0.069 0.000 1.066 205 D CA -0.039 54.027 54.000 0.110 0.000 0.861 205 D CB 0.336 41.170 40.800 0.056 0.000 0.912 205 D HN 0.491 nan 8.370 nan 0.000 0.521 206 R N -0.105 120.445 120.500 0.082 0.000 2.055 206 R HA -0.096 4.244 4.340 -0.001 0.000 0.228 206 R C 0.114 176.365 176.300 -0.081 0.000 1.143 206 R CA 0.874 56.951 56.100 -0.037 0.000 0.945 206 R CB 0.026 30.233 30.300 -0.154 0.000 0.841 206 R HN 0.048 nan 8.270 nan 0.000 0.429 207 Y N 1.754 122.058 120.300 0.006 0.000 2.518 207 Y HA 0.291 4.841 4.550 -0.001 0.000 0.344 207 Y C -0.220 175.829 175.900 0.247 0.000 0.982 207 Y CA -0.848 57.270 58.100 0.029 0.000 1.234 207 Y CB 0.825 39.136 38.460 -0.247 0.000 1.114 207 Y HN 0.021 nan 8.280 nan 0.000 0.515 208 I N 3.131 123.948 120.570 0.411 0.000 2.365 208 I HA 0.077 4.246 4.170 -0.001 0.000 0.291 208 I C 0.490 176.699 176.117 0.152 0.000 1.004 208 I CA -0.773 60.700 61.300 0.288 0.000 1.311 208 I CB 1.346 39.497 38.000 0.251 0.000 1.401 208 I HN 0.623 nan 8.210 nan 0.000 0.491 209 E N 6.393 126.508 120.200 -0.143 0.000 2.292 209 E HA 0.055 4.405 4.350 -0.001 0.000 0.265 209 E C 0.865 177.279 176.600 -0.310 0.000 1.093 209 E CA -0.109 55.869 56.400 -0.704 0.000 0.922 209 E CB 0.563 29.887 29.700 -0.627 0.000 1.001 209 E HN 0.637 nan 8.360 nan 0.000 0.444 210 I N 2.841 123.290 120.570 -0.202 0.000 2.810 210 I HA 0.304 4.474 4.170 -0.001 0.000 0.262 210 I C 0.287 176.412 176.117 0.014 0.000 1.131 210 I CA -0.236 61.031 61.300 -0.056 0.000 1.453 210 I CB 0.381 38.405 38.000 0.040 0.000 1.161 210 I HN 0.337 nan 8.210 nan 0.000 0.444 211 W N 3.001 124.220 121.300 -0.135 0.000 2.968 211 W HA 0.484 5.143 4.660 -0.001 0.000 0.337 211 W C -1.597 174.862 176.519 -0.101 0.000 1.060 211 W CA -1.513 55.785 57.345 -0.079 0.000 1.240 211 W CB 1.354 30.834 29.460 0.033 0.000 1.370 211 W HN -0.085 nan 8.180 nan 0.000 0.459 212 N N 4.722 123.587 118.700 0.275 0.000 2.408 212 N HA 0.504 5.243 4.740 -0.001 0.000 0.280 212 N C -1.228 174.251 175.510 -0.053 0.000 1.002 212 N CA -0.197 52.869 53.050 0.026 0.000 0.907 212 N CB 0.895 39.321 38.487 -0.101 0.000 1.161 212 N HN 0.331 nan 8.380 nan 0.000 0.488 213 I N 3.289 123.738 120.570 -0.202 0.000 2.382 213 I HA 0.281 4.451 4.170 -0.001 0.000 0.285 213 I C -0.572 175.166 176.117 -0.631 0.000 1.007 213 I CA -0.942 60.133 61.300 -0.374 0.000 1.142 213 I CB 1.518 39.284 38.000 -0.390 0.000 1.289 213 I HN 0.122 nan 8.210 nan 0.000 0.453 214 V N 6.661 126.255 119.914 -0.535 0.000 2.394 214 V HA 0.312 4.432 4.120 -0.001 0.000 0.282 214 V C -0.355 175.462 176.094 -0.460 0.000 1.031 214 V CA -0.490 61.506 62.300 -0.507 0.000 0.881 214 V CB 1.124 32.767 31.823 -0.300 0.000 0.982 214 V HN 0.347 nan 8.190 nan 0.000 0.451 215 F N 4.847 124.768 119.950 -0.049 0.000 2.406 215 F HA 0.436 4.963 4.527 -0.001 0.000 0.358 215 F C 0.580 176.424 175.800 0.073 0.000 1.161 215 F CA -1.074 56.938 58.000 0.019 0.000 1.185 215 F CB 0.237 39.175 39.000 -0.103 0.000 1.421 215 F HN 0.257 nan 8.300 nan 0.000 0.576 216 M N 3.612 123.336 119.600 0.206 0.000 2.268 216 M HA 0.037 4.516 4.480 -0.001 0.000 0.349 216 M C 0.815 177.158 176.300 0.072 0.000 1.485 216 M CA 0.750 56.090 55.300 0.066 0.000 1.094 216 M CB 0.802 33.379 32.600 -0.039 0.000 1.843 216 M HN 0.618 nan 8.290 nan 0.000 0.460 217 Q N 2.179 121.928 119.800 -0.086 0.000 2.279 217 Q HA 0.297 4.636 4.340 -0.001 0.000 0.261 217 Q C -0.665 174.958 176.000 -0.628 0.000 0.796 217 Q CA 0.688 56.246 55.803 -0.409 0.000 0.971 217 Q CB 1.120 29.452 28.738 -0.676 0.000 1.179 217 Q HN 0.591 nan 8.270 nan 0.000 0.505 218 F N 0.370 120.371 119.950 0.086 0.000 2.620 218 F HA 0.423 4.950 4.527 -0.001 0.000 0.320 218 F C 0.050 175.886 175.800 0.060 0.000 1.069 218 F CA -1.377 56.667 58.000 0.073 0.000 0.953 218 F CB 1.055 40.096 39.000 0.068 0.000 1.322 218 F HN -0.247 nan 8.300 nan 0.000 0.479 219 N N 1.324 120.183 118.700 0.266 0.000 2.476 219 N HA 0.255 4.994 4.740 -0.001 0.000 0.257 219 N C -0.974 174.611 175.510 0.126 0.000 0.970 219 N CA -0.618 52.531 53.050 0.165 0.000 0.938 219 N CB 1.008 39.571 38.487 0.127 0.000 1.144 219 N HN 0.615 nan 8.380 nan 0.000 0.500 220 R N 2.330 122.883 120.500 0.089 0.000 2.438 220 R HA 0.160 4.500 4.340 -0.001 0.000 0.287 220 R C -0.336 175.977 176.300 0.021 0.000 1.077 220 R CA -0.285 55.833 56.100 0.029 0.000 1.034 220 R CB 0.449 30.756 30.300 0.012 0.000 0.993 220 R HN 0.557 nan 8.270 nan 0.000 0.459 221 Q N 2.022 121.826 119.800 0.006 0.000 2.193 221 Q HA 0.230 4.570 4.340 -0.001 0.000 0.246 221 Q C 0.711 176.710 176.000 -0.002 0.000 0.959 221 Q CA 0.004 55.812 55.803 0.008 0.000 0.904 221 Q CB 1.538 30.282 28.738 0.010 0.000 1.238 221 Q HN 0.806 nan 8.270 nan 0.000 0.469 222 A N 1.437 124.257 122.820 -0.000 0.000 1.978 222 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 222 A C 1.151 178.731 177.584 -0.007 0.000 1.170 222 A CA 2.104 54.138 52.037 -0.005 0.000 0.636 222 A CB -0.463 18.535 19.000 -0.004 0.000 0.810 222 A HN 0.787 nan 8.150 nan 0.000 0.448 223 D N -2.453 117.945 120.400 -0.004 0.000 2.363 223 D HA 0.273 4.913 4.640 -0.001 0.000 0.220 223 D C 1.199 177.496 176.300 -0.005 0.000 0.994 223 D CA 1.040 55.038 54.000 -0.003 0.000 0.890 223 D CB -0.471 40.329 40.800 0.000 0.000 0.906 223 D HN 0.795 nan 8.370 nan 0.000 0.530 224 G N -0.216 108.578 108.800 -0.010 0.000 2.176 224 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.232 224 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.232 224 G C 0.461 175.345 174.900 -0.026 0.000 0.986 224 G CA 0.267 45.358 45.100 -0.014 0.000 0.643 224 G HN 0.765 nan 8.290 nan 0.000 0.522 225 T N -0.422 114.118 114.554 -0.023 0.000 2.913 225 T HA 0.684 5.034 4.350 -0.001 0.000 0.297 225 T C 0.464 175.123 174.700 -0.069 0.000 1.029 225 T CA -0.427 61.654 62.100 -0.033 0.000 1.104 225 T CB 1.516 70.381 68.868 -0.005 0.000 0.964 225 T HN 0.132 nan 8.240 nan 0.000 0.532 226 M N 2.728 122.250 119.600 -0.130 0.000 2.066 226 M HA 0.351 4.830 4.480 -0.001 0.000 0.340 226 M C -0.142 176.180 176.300 0.036 0.000 1.053 226 M CA -0.281 54.909 55.300 -0.184 0.000 0.983 226 M CB 0.945 33.106 32.600 -0.730 0.000 1.520 226 M HN 0.763 nan 8.290 nan 0.000 0.428 227 E N 4.424 124.709 120.200 0.141 0.000 2.174 227 E HA 0.387 4.736 4.350 -0.001 0.000 0.282 227 E C -2.314 174.463 176.600 0.293 0.000 0.992 227 E CA -1.840 54.672 56.400 0.187 0.000 0.803 227 E CB 1.044 30.814 29.700 0.116 0.000 1.090 227 E HN 0.285 nan 8.360 nan 0.000 0.396 228 P HA -0.052 nan 4.420 nan 0.000 0.265 228 P C -0.485 176.864 177.300 0.080 0.000 1.193 228 P CA 0.305 63.502 63.100 0.163 0.000 0.765 228 P CB 0.439 32.203 31.700 0.106 0.000 0.823 229 L N 6.160 127.395 121.223 0.020 0.000 2.439 229 L HA 0.119 4.458 4.340 -0.001 0.000 0.269 229 L C -0.928 175.947 176.870 0.008 0.000 1.179 229 L CA -1.444 53.419 54.840 0.038 0.000 0.828 229 L CB 0.070 42.163 42.059 0.057 0.000 1.106 229 L HN 0.348 nan 8.230 nan 0.000 0.467 230 P HA -0.109 nan 4.420 nan 0.000 0.215 230 P C -0.495 176.788 177.300 -0.028 0.000 1.153 230 P CA 1.484 64.584 63.100 -0.000 0.000 0.853 230 P CB 0.234 31.938 31.700 0.006 0.000 0.788 231 K N -0.821 119.564 120.400 -0.024 0.000 2.463 231 K HA 0.374 4.694 4.320 -0.001 0.000 0.255 231 K C -2.754 173.795 176.600 -0.085 0.000 0.942 231 K CA -2.389 53.858 56.287 -0.067 0.000 0.814 231 K CB 1.690 34.163 32.500 -0.046 0.000 1.122 231 K HN -0.158 nan 8.250 nan 0.000 0.425 232 P HA 0.022 nan 4.420 nan 0.000 0.262 232 P C -0.854 176.311 177.300 -0.227 0.000 1.182 232 P CA 0.284 63.181 63.100 -0.338 0.000 0.761 232 P CB 0.803 31.973 31.700 -0.882 0.000 0.795 233 S N 0.875 116.672 115.700 0.162 0.000 2.732 233 S HA 0.641 5.111 4.470 -0.001 0.000 0.293 233 S C -0.847 174.049 174.600 0.493 0.000 1.159 233 S CA -0.650 57.749 58.200 0.333 0.000 0.847 233 S CB 1.467 64.975 63.200 0.513 0.000 1.169 233 S HN 0.105 nan 8.310 nan 0.000 0.501 234 V N 1.978 122.122 119.914 0.383 0.000 2.540 234 V HA 0.591 4.710 4.120 -0.001 0.000 0.302 234 V C -1.292 174.962 176.094 0.268 0.000 1.035 234 V CA -0.615 61.846 62.300 0.270 0.000 0.873 234 V CB 1.737 33.659 31.823 0.165 0.000 0.992 234 V HN 0.917 nan 8.190 nan 0.000 0.428 235 D N 2.981 123.434 120.400 0.089 0.000 2.542 235 D HA 0.547 5.186 4.640 -0.001 0.000 0.252 235 D C -0.299 175.911 176.300 -0.150 0.000 1.222 235 D CA -0.132 53.920 54.000 0.087 0.000 0.895 235 D CB 1.957 42.706 40.800 -0.085 0.000 1.207 235 D HN 0.713 nan 8.370 nan 0.000 0.558 236 T N 0.526 114.933 114.554 -0.245 0.000 2.932 236 T HA 0.881 5.230 4.350 -0.001 0.000 0.289 236 T C 0.037 174.681 174.700 -0.092 0.000 1.039 236 T CA -0.794 61.241 62.100 -0.108 0.000 1.024 236 T CB 1.753 70.686 68.868 0.109 0.000 1.090 236 T HN 0.487 nan 8.240 nan 0.000 0.496 237 G N 1.602 110.447 108.800 0.075 0.000 2.734 237 G HA2 0.540 4.500 3.960 -0.001 0.000 0.293 237 G HA3 0.540 4.500 3.960 -0.001 0.000 0.293 237 G C -1.396 173.406 174.900 -0.164 0.000 1.422 237 G CA -0.847 44.190 45.100 -0.104 0.000 1.177 237 G HN 1.010 nan 8.290 nan 0.000 0.565 238 M N 3.055 122.342 119.600 -0.522 0.000 2.253 238 M HA 0.665 5.145 4.480 -0.001 0.000 0.314 238 M C 0.432 176.499 176.300 -0.389 0.000 1.019 238 M CA -0.563 54.379 55.300 -0.596 0.000 0.932 238 M CB 1.690 33.577 32.600 -1.189 0.000 1.606 238 M HN 0.635 nan 8.290 nan 0.000 0.430 239 G N 4.040 112.701 108.800 -0.231 0.000 2.335 239 G HA2 0.229 4.189 3.960 -0.001 0.000 0.268 239 G HA3 0.229 4.189 3.960 -0.001 0.000 0.268 239 G C 0.386 175.188 174.900 -0.162 0.000 1.228 239 G CA -0.501 44.522 45.100 -0.128 0.000 0.968 239 G HN 0.879 nan 8.290 nan 0.000 0.459 240 L N 2.650 123.793 121.223 -0.134 0.000 2.042 240 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 240 L C 2.451 179.262 176.870 -0.098 0.000 1.076 240 L CA 2.110 56.854 54.840 -0.160 0.000 0.749 240 L CB -0.440 41.532 42.059 -0.145 0.000 0.893 240 L HN 0.585 nan 8.230 nan 0.000 0.432 241 E N -0.374 119.819 120.200 -0.012 0.000 2.110 241 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 241 E C 2.296 178.883 176.600 -0.023 0.000 0.988 241 E CA 1.364 57.789 56.400 0.042 0.000 0.804 241 E CB -0.223 29.615 29.700 0.230 0.000 0.745 241 E HN 0.463 nan 8.360 nan 0.000 0.458 242 R N -0.124 120.333 120.500 -0.072 0.000 2.075 242 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 242 R C 2.264 178.501 176.300 -0.105 0.000 1.126 242 R CA 1.018 57.063 56.100 -0.092 0.000 0.963 242 R CB -0.343 29.883 30.300 -0.123 0.000 0.858 242 R HN 0.151 nan 8.270 nan 0.000 0.435 243 I N 0.926 121.401 120.570 -0.158 0.000 2.439 243 I HA -0.103 4.067 4.170 -0.001 0.000 0.251 243 I C 2.052 178.007 176.117 -0.271 0.000 1.139 243 I CA 0.892 62.056 61.300 -0.227 0.000 1.438 243 I CB -0.230 37.624 38.000 -0.244 0.000 1.085 243 I HN 0.097 nan 8.210 nan 0.000 0.427 244 A N 0.518 123.216 122.820 -0.204 0.000 1.902 244 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 244 A C 2.516 180.008 177.584 -0.154 0.000 1.181 244 A CA 1.786 53.713 52.037 -0.184 0.000 0.623 244 A CB -1.264 17.669 19.000 -0.112 0.000 0.818 244 A HN 0.503 nan 8.150 nan 0.000 0.443 245 A N -0.489 122.274 122.820 -0.095 0.000 1.877 245 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 245 A C 2.248 179.798 177.584 -0.058 0.000 1.186 245 A CA 1.875 53.891 52.037 -0.035 0.000 0.620 245 A CB -1.034 17.972 19.000 0.010 0.000 0.822 245 A HN 0.400 nan 8.150 nan 0.000 0.443 246 V N 0.084 119.904 119.914 -0.157 0.000 2.255 246 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 246 V C 2.562 178.366 176.094 -0.484 0.000 1.051 246 V CA 2.124 64.176 62.300 -0.413 0.000 1.018 246 V CB -0.807 30.581 31.823 -0.726 0.000 0.641 246 V HN 0.573 nan 8.190 nan 0.000 0.445 247 L N -0.642 120.297 121.223 -0.472 0.000 2.201 247 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 247 L C 2.343 178.868 176.870 -0.576 0.000 1.105 247 L CA 1.354 55.877 54.840 -0.529 0.000 0.775 247 L CB -0.395 41.366 42.059 -0.498 0.000 0.913 247 L HN 0.409 nan 8.230 nan 0.000 0.440 248 Q N -1.202 118.375 119.800 -0.371 0.000 2.320 248 Q HA 0.033 4.373 4.340 -0.001 0.000 0.201 248 Q C -0.376 175.585 176.000 -0.065 0.000 0.910 248 Q CA -0.121 55.569 55.803 -0.188 0.000 0.946 248 Q CB 0.340 29.034 28.738 -0.074 0.000 1.062 248 Q HN 0.429 nan 8.270 nan 0.000 0.503 249 H N -1.542 117.516 119.070 -0.021 0.000 2.839 249 H HA -0.128 4.427 4.556 -0.001 0.000 0.298 249 H C -0.179 175.181 175.328 0.053 0.000 1.224 249 H CA 0.865 56.925 56.048 0.020 0.000 1.144 249 H CB -2.515 27.255 29.762 0.012 0.000 1.372 249 H HN 0.212 nan 8.280 nan 0.000 0.408 250 V N -3.381 116.606 119.914 0.121 0.000 3.158 250 V HA 0.458 4.577 4.120 -0.001 0.000 0.315 250 V C 0.787 176.966 176.094 0.141 0.000 1.148 250 V CA -0.427 61.940 62.300 0.112 0.000 1.042 250 V CB 2.240 34.103 31.823 0.066 0.000 1.101 250 V HN 0.158 nan 8.190 nan 0.000 0.448 251 N N -0.006 118.723 118.700 0.048 0.000 2.454 251 N HA 0.127 4.866 4.740 -0.001 0.000 0.177 251 N C 0.722 176.076 175.510 -0.261 0.000 1.049 251 N CA 0.499 53.464 53.050 -0.142 0.000 0.887 251 N CB 0.469 38.911 38.487 -0.075 0.000 1.095 251 N HN 0.700 nan 8.380 nan 0.000 0.446 252 S N 0.109 115.752 115.700 -0.094 0.000 2.541 252 S HA 0.244 4.714 4.470 -0.001 0.000 0.283 252 S C 0.661 175.223 174.600 -0.063 0.000 1.196 252 S CA -0.700 57.459 58.200 -0.068 0.000 1.062 252 S CB 0.816 64.033 63.200 0.029 0.000 1.009 252 S HN 0.067 nan 8.310 nan 0.000 0.502 253 N N 2.458 121.068 118.700 -0.150 0.000 2.192 253 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 253 N C 0.668 176.064 175.510 -0.189 0.000 1.013 253 N CA 1.577 54.517 53.050 -0.185 0.000 0.863 253 N CB -0.498 37.794 38.487 -0.326 0.000 0.990 253 N HN 0.710 nan 8.380 nan 0.000 0.430 254 Y N 0.343 120.587 120.300 -0.094 0.000 2.578 254 Y HA 0.044 4.593 4.550 -0.001 0.000 0.297 254 Y C 1.117 177.046 175.900 0.048 0.000 1.176 254 Y CA 0.339 58.356 58.100 -0.138 0.000 1.315 254 Y CB 0.200 38.516 38.460 -0.241 0.000 1.031 254 Y HN 0.011 nan 8.280 nan 0.000 0.524 255 D N 0.205 120.692 120.400 0.144 0.000 2.349 255 D HA 0.091 4.730 4.640 -0.001 0.000 0.214 255 D C 0.850 177.212 176.300 0.104 0.000 1.063 255 D CA 0.160 54.229 54.000 0.114 0.000 0.847 255 D CB 0.087 40.930 40.800 0.071 0.000 0.933 255 D HN 0.380 nan 8.370 nan 0.000 0.513 256 I N -0.345 120.299 120.570 0.122 0.000 3.004 256 I HA 0.036 4.206 4.170 -0.001 0.000 0.287 256 I C 1.523 177.692 176.117 0.086 0.000 1.144 256 I CA -0.653 60.698 61.300 0.085 0.000 1.353 256 I CB 0.870 38.912 38.000 0.071 0.000 1.417 256 I HN -0.291 nan 8.210 nan 0.000 0.602 257 D N 3.310 123.731 120.400 0.035 0.000 2.116 257 D HA -0.307 4.332 4.640 -0.001 0.000 0.193 257 D C 1.893 178.197 176.300 0.006 0.000 0.998 257 D CA 1.877 55.888 54.000 0.019 0.000 0.836 257 D CB -0.467 40.331 40.800 -0.003 0.000 0.951 257 D HN 0.780 nan 8.370 nan 0.000 0.449 258 L N -1.211 119.990 121.223 -0.037 0.000 1.989 258 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 258 L C 2.591 179.373 176.870 -0.147 0.000 1.071 258 L CA 1.538 56.294 54.840 -0.140 0.000 0.749 258 L CB -0.315 41.588 42.059 -0.259 0.000 0.890 258 L HN -0.083 nan 8.230 nan 0.000 0.431 259 F N -0.617 119.342 119.950 0.015 0.000 2.367 259 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 259 F C 2.624 178.467 175.800 0.071 0.000 1.094 259 F CA 0.624 58.662 58.000 0.063 0.000 1.409 259 F CB -0.086 38.981 39.000 0.113 0.000 1.064 259 F HN -0.061 nan 8.300 nan 0.000 0.528 260 R N -0.319 120.309 120.500 0.215 0.000 2.073 260 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 260 R C 2.082 178.435 176.300 0.089 0.000 1.134 260 R CA 1.992 58.172 56.100 0.134 0.000 0.952 260 R CB -0.911 29.443 30.300 0.090 0.000 0.850 260 R HN 0.180 nan 8.270 nan 0.000 0.433 261 T N 1.602 116.189 114.554 0.056 0.000 2.708 261 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 261 T C 1.695 176.413 174.700 0.029 0.000 1.037 261 T CA 0.958 63.072 62.100 0.025 0.000 1.146 261 T CB -0.212 68.653 68.868 -0.004 0.000 0.865 261 T HN 0.045 nan 8.240 nan 0.000 0.435 262 L N 0.906 122.151 121.223 0.038 0.000 2.046 262 L HA 0.094 4.434 4.340 -0.001 0.000 0.208 262 L C 2.126 179.055 176.870 0.099 0.000 1.077 262 L CA 1.423 56.292 54.840 0.049 0.000 0.747 262 L CB -0.647 41.429 42.059 0.028 0.000 0.896 262 L HN 0.275 nan 8.230 nan 0.000 0.432 263 I N -1.087 119.570 120.570 0.144 0.000 2.315 263 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 263 I C 2.451 178.601 176.117 0.055 0.000 1.117 263 I CA 1.049 62.416 61.300 0.111 0.000 1.404 263 I CB -0.244 37.827 38.000 0.117 0.000 1.071 263 I HN 0.388 nan 8.210 nan 0.000 0.419 264 Q N 0.477 120.305 119.800 0.046 0.000 2.135 264 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 264 Q C 2.443 178.452 176.000 0.014 0.000 0.981 264 Q CA 1.851 57.667 55.803 0.022 0.000 0.856 264 Q CB -0.296 28.453 28.738 0.018 0.000 0.902 264 Q HN 0.601 nan 8.270 nan 0.000 0.425 265 A N 0.137 122.968 122.820 0.019 0.000 1.930 265 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 265 A C 2.300 179.898 177.584 0.023 0.000 1.175 265 A CA 1.135 53.178 52.037 0.011 0.000 0.627 265 A CB -0.511 18.490 19.000 0.001 0.000 0.815 265 A HN 0.210 nan 8.150 nan 0.000 0.443 266 V N -0.060 119.881 119.914 0.044 0.000 2.343 266 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 266 V C 3.055 179.147 176.094 -0.005 0.000 1.051 266 V CA 1.869 64.202 62.300 0.056 0.000 1.036 266 V CB -1.276 30.593 31.823 0.077 0.000 0.654 266 V HN 0.602 nan 8.190 nan 0.000 0.451 267 A N -0.028 122.784 122.820 -0.013 0.000 1.908 267 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 267 A C 2.344 179.906 177.584 -0.038 0.000 1.181 267 A CA 2.369 54.385 52.037 -0.035 0.000 0.627 267 A CB -0.518 18.467 19.000 -0.024 0.000 0.818 267 A HN 0.552 nan 8.150 nan 0.000 0.445 268 K N -0.012 120.375 120.400 -0.021 0.000 2.026 268 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 268 K C 1.825 178.412 176.600 -0.022 0.000 1.048 268 K CA 1.978 58.254 56.287 -0.019 0.000 0.929 268 K CB -0.334 32.159 32.500 -0.012 0.000 0.713 268 K HN 0.459 nan 8.250 nan 0.000 0.439 269 V N -1.031 118.876 119.914 -0.011 0.000 2.871 269 V HA -0.058 4.062 4.120 -0.001 0.000 0.256 269 V C 1.872 177.940 176.094 -0.043 0.000 1.082 269 V CA 1.718 64.024 62.300 0.010 0.000 1.105 269 V CB -0.553 31.319 31.823 0.081 0.000 0.713 269 V HN 0.501 nan 8.190 nan 0.000 0.473 270 T N -3.497 110.974 114.554 -0.138 0.000 3.037 270 T HA 0.413 4.763 4.350 -0.001 0.000 0.252 270 T C 1.776 176.384 174.700 -0.154 0.000 1.073 270 T CA 0.955 62.893 62.100 -0.269 0.000 1.091 270 T CB 0.339 68.975 68.868 -0.386 0.000 0.935 270 T HN 1.555 nan 8.240 nan 0.000 0.488 271 G N 1.489 110.232 108.800 -0.095 0.000 2.157 271 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.248 271 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.248 271 G C 0.276 175.136 174.900 -0.067 0.000 0.979 271 G CA -0.065 44.995 45.100 -0.066 0.000 0.650 271 G HN 1.151 nan 8.290 nan 0.000 0.529 272 A N -0.115 122.656 122.820 -0.081 0.000 2.407 272 A HA 0.732 5.052 4.320 -0.001 0.000 0.248 272 A C 1.478 179.032 177.584 -0.050 0.000 1.082 272 A CA 1.418 53.413 52.037 -0.070 0.000 0.785 272 A CB 0.477 19.428 19.000 -0.082 0.000 1.020 272 A HN 1.439 nan 8.150 nan 0.000 0.489 273 T N -1.877 112.651 114.554 -0.043 0.000 2.964 273 T HA 0.113 4.463 4.350 -0.001 0.000 0.249 273 T C 0.260 174.942 174.700 -0.031 0.000 1.000 273 T CA 0.601 62.681 62.100 -0.033 0.000 0.992 273 T CB -0.179 68.672 68.868 -0.028 0.000 1.087 273 T HN 0.554 nan 8.240 nan 0.000 0.489 274 D N 1.801 122.179 120.400 -0.037 0.000 2.402 274 D HA 0.202 4.841 4.640 -0.001 0.000 0.235 274 D C 0.886 177.161 176.300 -0.041 0.000 1.226 274 D CA -0.538 53.440 54.000 -0.037 0.000 0.918 274 D CB 0.159 40.935 40.800 -0.040 0.000 1.043 274 D HN 0.292 nan 8.370 nan 0.000 0.506 275 L N 2.571 123.775 121.223 -0.032 0.000 2.633 275 L HA -0.060 4.279 4.340 -0.001 0.000 0.235 275 L C 1.852 178.697 176.870 -0.042 0.000 1.163 275 L CA 0.497 55.318 54.840 -0.031 0.000 0.859 275 L CB -0.370 41.680 42.059 -0.014 0.000 0.973 275 L HN 0.358 nan 8.230 nan 0.000 0.451 276 S N -2.687 112.984 115.700 -0.049 0.000 2.512 276 S HA 0.022 4.492 4.470 -0.001 0.000 0.216 276 S C 0.920 175.469 174.600 -0.086 0.000 1.006 276 S CA -0.509 57.655 58.200 -0.061 0.000 0.915 276 S CB -0.139 63.033 63.200 -0.046 0.000 0.824 276 S HN 0.368 nan 8.310 nan 0.000 0.497 277 N N 3.262 121.911 118.700 -0.084 0.000 2.454 277 N HA -0.004 4.735 4.740 -0.001 0.000 0.260 277 N C 1.040 176.467 175.510 -0.139 0.000 1.218 277 N CA 0.350 53.342 53.050 -0.096 0.000 0.904 277 N CB 1.050 39.490 38.487 -0.079 0.000 1.065 277 N HN 0.659 nan 8.380 nan 0.000 0.462 278 K N 1.595 121.896 120.400 -0.164 0.000 2.280 278 K HA -0.041 4.278 4.320 -0.001 0.000 0.202 278 K C 1.417 177.857 176.600 -0.267 0.000 1.047 278 K CA 1.081 57.220 56.287 -0.247 0.000 0.942 278 K CB 0.016 32.348 32.500 -0.281 0.000 0.739 278 K HN 0.269 nan 8.250 nan 0.000 0.457 279 S N 1.064 116.670 115.700 -0.157 0.000 2.399 279 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 279 S C 1.698 176.191 174.600 -0.178 0.000 1.022 279 S CA 0.830 58.960 58.200 -0.118 0.000 0.983 279 S CB -0.168 63.074 63.200 0.070 0.000 0.803 279 S HN 0.230 nan 8.310 nan 0.000 0.480 280 L N 1.489 122.620 121.223 -0.153 0.000 2.046 280 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 280 L C 2.399 179.174 176.870 -0.157 0.000 1.077 280 L CA 1.674 56.443 54.840 -0.117 0.000 0.747 280 L CB -1.197 40.807 42.059 -0.092 0.000 0.896 280 L HN 0.341 nan 8.230 nan 0.000 0.432 281 R N -0.914 119.398 120.500 -0.313 0.000 2.073 281 R HA -0.072 4.267 4.340 -0.001 0.000 0.229 281 R C 2.270 178.317 176.300 -0.421 0.000 1.120 281 R CA 0.831 56.606 56.100 -0.543 0.000 0.967 281 R CB -0.371 29.300 30.300 -1.050 0.000 0.862 281 R HN 0.178 nan 8.270 nan 0.000 0.436 282 V N 1.675 121.314 119.914 -0.458 0.000 2.295 282 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 282 V C 2.287 178.091 176.094 -0.483 0.000 1.049 282 V CA 1.780 63.732 62.300 -0.580 0.000 1.024 282 V CB -0.388 30.866 31.823 -0.949 0.000 0.648 282 V HN 0.256 nan 8.190 nan 0.000 0.447 283 I N 0.361 120.784 120.570 -0.244 0.000 2.226 283 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 283 I C 2.655 178.915 176.117 0.239 0.000 1.100 283 I CA 1.392 62.733 61.300 0.069 0.000 1.374 283 I CB -0.588 37.528 38.000 0.193 0.000 1.057 283 I HN 0.282 nan 8.210 nan 0.000 0.413 284 A N 0.546 123.477 122.820 0.184 0.000 1.902 284 A HA -0.316 4.003 4.320 -0.001 0.000 0.217 284 A C 1.987 179.838 177.584 0.444 0.000 1.181 284 A CA 2.407 54.635 52.037 0.318 0.000 0.623 284 A CB -0.805 18.438 19.000 0.404 0.000 0.818 284 A HN 0.507 nan 8.150 nan 0.000 0.443 285 D N -1.676 118.978 120.400 0.424 0.000 2.097 285 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 285 D C 1.757 178.358 176.300 0.502 0.000 0.989 285 D CA 1.524 55.828 54.000 0.507 0.000 0.827 285 D CB -0.146 40.944 40.800 0.482 0.000 0.966 285 D HN 0.517 nan 8.370 nan 0.000 0.456 286 H N -0.510 118.725 119.070 0.275 0.000 2.389 286 H HA -0.006 4.549 4.556 -0.001 0.000 0.299 286 H C 1.895 177.453 175.328 0.382 0.000 1.081 286 H CA 0.877 57.098 56.048 0.288 0.000 1.345 286 H CB -0.515 29.372 29.762 0.209 0.000 1.393 286 H HN 0.244 nan 8.280 nan 0.000 0.520 287 I N 0.945 121.806 120.570 0.484 0.000 2.361 287 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 287 I C 2.132 178.239 176.117 -0.017 0.000 1.133 287 I CA 1.208 62.553 61.300 0.076 0.000 1.413 287 I CB -0.157 37.738 38.000 -0.175 0.000 1.073 287 I HN 0.060 nan 8.210 nan 0.000 0.424 288 R N 0.179 120.700 120.500 0.035 0.000 2.070 288 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 288 R C 2.447 178.618 176.300 -0.216 0.000 1.137 288 R CA 1.922 57.912 56.100 -0.183 0.000 0.945 288 R CB -0.986 29.190 30.300 -0.208 0.000 0.845 288 R HN 0.564 nan 8.270 nan 0.000 0.430 289 S N 0.622 116.364 115.700 0.070 0.000 2.355 289 S HA -0.150 4.319 4.470 -0.001 0.000 0.222 289 S C 2.443 177.073 174.600 0.050 0.000 1.031 289 S CA 1.271 59.556 58.200 0.142 0.000 0.993 289 S CB -0.759 62.547 63.200 0.177 0.000 0.859 289 S HN 0.339 nan 8.310 nan 0.000 0.453 290 C N 2.330 121.671 119.300 0.069 0.000 2.432 290 C HA 0.180 4.640 4.460 -0.001 0.000 0.277 290 C C 3.389 178.362 174.990 -0.029 0.000 1.249 290 C CA 0.614 59.666 59.018 0.056 0.000 1.725 290 C CB -1.731 26.146 27.740 0.229 0.000 2.028 290 C HN 0.750 nan 8.230 nan 0.000 0.477 291 A N -0.159 122.593 122.820 -0.113 0.000 1.877 291 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 291 A C 1.885 179.318 177.584 -0.252 0.000 1.186 291 A CA 1.605 53.502 52.037 -0.233 0.000 0.620 291 A CB -0.843 17.940 19.000 -0.361 0.000 0.822 291 A HN 0.520 nan 8.150 nan 0.000 0.443 292 F N -0.142 119.675 119.950 -0.221 0.000 2.186 292 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 292 F C 2.101 177.854 175.800 -0.078 0.000 1.090 292 F CA 1.128 59.038 58.000 -0.151 0.000 1.307 292 F CB -0.300 38.595 39.000 -0.174 0.000 1.019 292 F HN 0.092 nan 8.300 nan 0.000 0.489 293 L N -0.402 120.856 121.223 0.059 0.000 2.046 293 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 293 L C 2.289 179.154 176.870 -0.009 0.000 1.077 293 L CA 1.313 56.130 54.840 -0.039 0.000 0.747 293 L CB -0.624 41.326 42.059 -0.182 0.000 0.896 293 L HN 0.127 nan 8.230 nan 0.000 0.432 294 I N -0.237 120.318 120.570 -0.025 0.000 2.226 294 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 294 I C 2.791 178.890 176.117 -0.030 0.000 1.100 294 I CA 1.109 62.396 61.300 -0.023 0.000 1.374 294 I CB -0.528 37.447 38.000 -0.041 0.000 1.057 294 I HN 0.188 nan 8.210 nan 0.000 0.413 295 A N 0.229 123.010 122.820 -0.065 0.000 1.940 295 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 295 A C 1.677 179.262 177.584 0.001 0.000 1.176 295 A CA 1.971 53.968 52.037 -0.067 0.000 0.631 295 A CB -0.472 18.437 19.000 -0.152 0.000 0.814 295 A HN 0.347 nan 8.150 nan 0.000 0.446 296 D N -1.668 118.757 120.400 0.042 0.000 2.325 296 D HA 0.330 4.970 4.640 -0.001 0.000 0.225 296 D C 1.243 177.584 176.300 0.070 0.000 1.096 296 D CA 1.049 55.090 54.000 0.069 0.000 0.844 296 D CB 0.222 41.084 40.800 0.102 0.000 0.925 296 D HN 0.589 nan 8.370 nan 0.000 0.513 297 G N -0.361 108.470 108.800 0.051 0.000 2.184 297 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.206 297 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.206 297 G C 0.354 175.297 174.900 0.072 0.000 0.995 297 G CA -0.042 45.093 45.100 0.058 0.000 0.651 297 G HN 0.244 nan 8.290 nan 0.000 0.511 298 V N 2.905 122.868 119.914 0.081 0.000 2.555 298 V HA 0.626 4.746 4.120 -0.001 0.000 0.286 298 V C 0.659 176.795 176.094 0.071 0.000 1.044 298 V CA 0.101 62.463 62.300 0.104 0.000 1.026 298 V CB 1.427 33.329 31.823 0.131 0.000 0.981 298 V HN 0.309 nan 8.190 nan 0.000 0.480 299 M N 5.748 125.395 119.600 0.078 0.000 2.383 299 M HA 0.480 4.959 4.480 -0.001 0.000 0.325 299 M C -2.692 173.651 176.300 0.073 0.000 1.092 299 M CA -2.728 52.607 55.300 0.060 0.000 0.961 299 M CB 1.548 34.177 32.600 0.048 0.000 1.672 299 M HN 0.292 nan 8.290 nan 0.000 0.438 300 P HA 0.147 nan 4.420 nan 0.000 0.265 300 P C -0.478 176.871 177.300 0.083 0.000 1.193 300 P CA 0.193 63.337 63.100 0.073 0.000 0.765 300 P CB 0.564 32.294 31.700 0.050 0.000 0.823 301 S N 1.659 117.430 115.700 0.120 0.000 2.727 301 S HA 0.381 4.850 4.470 -0.001 0.000 0.278 301 S C -0.137 174.561 174.600 0.164 0.000 1.186 301 S CA -0.723 57.542 58.200 0.109 0.000 0.836 301 S CB 0.776 64.029 63.200 0.088 0.000 1.186 301 S HN 0.203 nan 8.310 nan 0.000 0.499 302 N N 1.346 120.084 118.700 0.063 0.000 2.238 302 N HA 0.287 5.027 4.740 -0.001 0.000 0.222 302 N C -0.961 174.448 175.510 -0.169 0.000 1.133 302 N CA 0.157 53.154 53.050 -0.088 0.000 0.854 302 N CB 0.302 38.703 38.487 -0.143 0.000 1.041 302 N HN 0.754 nan 8.380 nan 0.000 0.510 303 E N -0.982 119.229 120.200 0.019 0.000 2.356 303 E HA 0.468 4.818 4.350 -0.001 0.000 0.275 303 E C 0.321 176.990 176.600 0.115 0.000 0.904 303 E CA -0.832 55.587 56.400 0.031 0.000 0.757 303 E CB 1.117 30.821 29.700 0.007 0.000 1.232 303 E HN -0.238 nan 8.360 nan 0.000 0.442 304 N N 1.098 119.860 118.700 0.104 0.000 1.156 304 N HA -0.349 4.390 4.740 -0.001 0.000 0.125 304 N C 1.118 176.691 175.510 0.105 0.000 0.726 304 N CA 1.906 55.002 53.050 0.076 0.000 0.887 304 N CB -0.757 37.746 38.487 0.027 0.000 1.163 304 N HN 0.745 nan 8.380 nan 0.000 0.564 305 R N 0.819 121.358 120.500 0.065 0.000 2.081 305 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 305 R C 2.349 178.815 176.300 0.276 0.000 1.131 305 R CA 1.675 57.862 56.100 0.145 0.000 0.960 305 R CB -0.766 29.632 30.300 0.164 0.000 0.856 305 R HN 0.674 nan 8.270 nan 0.000 0.436 306 G N -0.114 108.808 108.800 0.203 0.000 2.432 306 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.219 306 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.219 306 G C 1.156 176.187 174.900 0.217 0.000 1.135 306 G CA 0.460 45.671 45.100 0.186 0.000 0.767 306 G HN 0.307 nan 8.290 nan 0.000 0.550 307 Y N 1.138 121.490 120.300 0.087 0.000 2.286 307 Y HA 0.011 4.561 4.550 -0.001 0.000 0.293 307 Y C 2.767 178.718 175.900 0.085 0.000 1.124 307 Y CA 0.608 58.752 58.100 0.073 0.000 1.178 307 Y CB -0.206 38.299 38.460 0.076 0.000 1.010 307 Y HN 0.045 nan 8.280 nan 0.000 0.536 308 V N 0.148 120.121 119.914 0.099 0.000 2.295 308 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 308 V C 2.396 178.505 176.094 0.025 0.000 1.049 308 V CA 1.779 64.113 62.300 0.058 0.000 1.024 308 V CB -1.083 30.907 31.823 0.279 0.000 0.648 308 V HN 0.436 nan 8.190 nan 0.000 0.447 309 L N 0.695 121.977 121.223 0.098 0.000 2.012 309 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 309 L C 2.615 179.464 176.870 -0.035 0.000 1.073 309 L CA 2.425 57.282 54.840 0.028 0.000 0.748 309 L CB -0.778 41.318 42.059 0.062 0.000 0.891 309 L HN 0.278 nan 8.230 nan 0.000 0.431 310 R N -0.644 119.834 120.500 -0.037 0.000 2.083 310 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 310 R C 2.450 178.615 176.300 -0.225 0.000 1.137 310 R CA 1.831 57.876 56.100 -0.091 0.000 0.951 310 R CB -0.256 30.046 30.300 0.003 0.000 0.851 310 R HN 0.348 nan 8.270 nan 0.000 0.434 311 R N 0.098 120.401 120.500 -0.329 0.000 2.083 311 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 311 R C 2.364 178.517 176.300 -0.245 0.000 1.137 311 R CA 2.048 57.932 56.100 -0.359 0.000 0.951 311 R CB -0.382 29.663 30.300 -0.425 0.000 0.851 311 R HN 0.334 nan 8.270 nan 0.000 0.434 312 I N 0.328 120.774 120.570 -0.206 0.000 2.252 312 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 312 I C 2.221 178.224 176.117 -0.190 0.000 1.102 312 I CA 1.213 62.366 61.300 -0.245 0.000 1.385 312 I CB -0.278 37.556 38.000 -0.277 0.000 1.064 312 I HN 0.120 nan 8.210 nan 0.000 0.414 313 I N 0.652 121.132 120.570 -0.150 0.000 2.163 313 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 313 I C 2.777 178.724 176.117 -0.283 0.000 1.085 313 I CA 1.566 62.752 61.300 -0.190 0.000 1.347 313 I CB -0.414 37.553 38.000 -0.055 0.000 1.044 313 I HN 0.155 nan 8.210 nan 0.000 0.408 314 R N 0.320 120.639 120.500 -0.301 0.000 2.092 314 R HA -0.109 4.230 4.340 -0.001 0.000 0.231 314 R C 2.449 178.643 176.300 -0.176 0.000 1.119 314 R CA 1.092 56.935 56.100 -0.429 0.000 0.970 314 R CB -0.318 29.386 30.300 -0.995 0.000 0.864 314 R HN 0.364 nan 8.270 nan 0.000 0.440 315 R N 0.396 120.826 120.500 -0.118 0.000 2.096 315 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 315 R C 2.348 178.768 176.300 0.201 0.000 1.127 315 R CA 1.382 57.524 56.100 0.071 0.000 0.968 315 R CB -0.333 30.058 30.300 0.151 0.000 0.861 315 R HN 0.202 nan 8.270 nan 0.000 0.440 316 A N 0.557 123.431 122.820 0.090 0.000 1.902 316 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 316 A C 2.328 179.908 177.584 -0.006 0.000 1.181 316 A CA 1.402 53.410 52.037 -0.049 0.000 0.623 316 A CB -0.543 18.104 19.000 -0.589 0.000 0.818 316 A HN 0.121 nan 8.150 nan 0.000 0.443 317 V N 0.233 120.087 119.914 -0.101 0.000 2.343 317 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 317 V C 2.743 178.973 176.094 0.228 0.000 1.051 317 V CA 2.088 64.466 62.300 0.130 0.000 1.036 317 V CB -0.830 31.074 31.823 0.134 0.000 0.654 317 V HN 0.546 nan 8.190 nan 0.000 0.451 318 R N -0.489 120.104 120.500 0.154 0.000 2.083 318 R HA -0.173 4.166 4.340 -0.001 0.000 0.237 318 R C 2.276 178.561 176.300 -0.025 0.000 1.137 318 R CA 1.827 57.950 56.100 0.039 0.000 0.951 318 R CB -0.761 29.517 30.300 -0.036 0.000 0.851 318 R HN 0.612 nan 8.270 nan 0.000 0.434 319 H N -1.247 117.834 119.070 0.018 0.000 2.387 319 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 319 H C 1.848 177.145 175.328 -0.052 0.000 1.090 319 H CA 1.495 57.527 56.048 -0.027 0.000 1.332 319 H CB -0.164 29.564 29.762 -0.058 0.000 1.386 319 H HN 0.408 nan 8.280 nan 0.000 0.516 320 G N 1.149 110.015 108.800 0.110 0.000 2.418 320 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 320 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 320 G C 1.701 176.509 174.900 -0.154 0.000 1.158 320 G CA 0.699 45.667 45.100 -0.219 0.000 0.771 320 G HN 0.407 nan 8.290 nan 0.000 0.545 321 N N 0.524 119.217 118.700 -0.013 0.000 2.069 321 N HA -0.123 4.616 4.740 -0.001 0.000 0.191 321 N C 2.205 177.677 175.510 -0.063 0.000 1.031 321 N CA 1.579 54.610 53.050 -0.032 0.000 0.852 321 N CB -0.340 38.136 38.487 -0.018 0.000 1.018 321 N HN 0.359 nan 8.380 nan 0.000 0.423 322 M N 0.479 120.034 119.600 -0.074 0.000 2.202 322 M HA -0.089 4.390 4.480 -0.001 0.000 0.262 322 M C 1.725 177.981 176.300 -0.074 0.000 1.063 322 M CA 1.143 56.395 55.300 -0.079 0.000 1.097 322 M CB 0.065 32.602 32.600 -0.105 0.000 1.382 322 M HN 0.172 nan 8.290 nan 0.000 0.413 323 L N -0.662 120.507 121.223 -0.091 0.000 2.478 323 L HA 0.083 4.422 4.340 -0.001 0.000 0.223 323 L C 1.266 178.072 176.870 -0.107 0.000 1.140 323 L CA 0.586 55.363 54.840 -0.105 0.000 0.842 323 L CB -0.354 41.619 42.059 -0.143 0.000 0.953 323 L HN 0.665 nan 8.230 nan 0.000 0.452 324 G N -0.000 108.739 108.800 -0.101 0.000 2.130 324 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 324 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 324 G C 0.357 175.202 174.900 -0.091 0.000 0.999 324 G CA -0.143 44.910 45.100 -0.080 0.000 0.686 324 G HN 0.457 nan 8.290 nan 0.000 0.515 325 A N -0.485 122.249 122.820 -0.145 0.000 2.548 325 A HA 0.574 4.893 4.320 -0.001 0.000 0.247 325 A C 1.272 178.839 177.584 -0.027 0.000 1.067 325 A CA 1.442 53.392 52.037 -0.145 0.000 0.757 325 A CB 0.300 19.105 19.000 -0.325 0.000 0.996 325 A HN 0.388 nan 8.150 nan 0.000 0.504 326 K N 0.577 120.977 120.400 -0.001 0.000 2.284 326 K HA 0.071 4.390 4.320 -0.001 0.000 0.198 326 K C 0.571 177.209 176.600 0.064 0.000 1.048 326 K CA 1.446 57.748 56.287 0.025 0.000 0.987 326 K CB 0.286 32.794 32.500 0.014 0.000 0.800 326 K HN 0.936 nan 8.250 nan 0.000 0.486 327 E N -1.331 118.931 120.200 0.103 0.000 2.433 327 E HA 0.308 4.657 4.350 -0.001 0.000 0.273 327 E C -1.033 175.710 176.600 0.240 0.000 0.950 327 E CA -1.009 55.476 56.400 0.141 0.000 0.796 327 E CB 0.846 30.615 29.700 0.115 0.000 1.330 327 E HN -0.245 nan 8.360 nan 0.000 0.455 328 T N 1.681 116.375 114.554 0.233 0.000 2.800 328 T HA 0.025 4.375 4.350 -0.001 0.000 0.283 328 T C 0.064 174.949 174.700 0.309 0.000 0.999 328 T CA 0.633 62.902 62.100 0.282 0.000 1.176 328 T CB -0.372 68.669 68.868 0.288 0.000 0.973 328 T HN 0.528 nan 8.240 nan 0.000 0.519 329 F N 0.699 120.739 119.950 0.150 0.000 2.815 329 F HA 0.400 4.927 4.527 -0.000 0.000 0.328 329 F C 1.395 177.205 175.800 0.017 0.000 0.982 329 F CA -0.627 57.385 58.000 0.019 0.000 1.154 329 F CB -0.346 38.684 39.000 0.051 0.000 0.980 329 F HN 0.447 nan 8.300 nan 0.000 0.603 330 F N 2.478 121.821 119.950 -1.012 0.000 2.134 330 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 330 F C 2.596 178.242 175.800 -0.256 0.000 1.097 330 F CA 1.840 59.405 58.000 -0.724 0.000 1.264 330 F CB -0.970 37.616 39.000 -0.691 0.000 1.001 330 F HN 0.250 nan 8.300 nan 0.000 0.479 331 Y N -0.143 120.041 120.300 -0.193 0.000 2.403 331 Y HA -0.059 4.492 4.550 0.001 0.000 0.291 331 Y C 1.821 177.624 175.900 -0.163 0.000 1.143 331 Y CA 1.218 59.196 58.100 -0.203 0.000 1.257 331 Y CB -1.322 37.075 38.460 -0.105 0.000 0.984 331 Y HN -0.023 nan 8.280 nan 0.000 0.550 332 K N 0.752 120.655 120.400 -0.828 0.000 2.504 332 K HA 0.051 4.371 4.320 -0.001 0.000 0.195 332 K C 1.294 177.730 176.600 -0.274 0.000 1.036 332 K CA 0.833 56.771 56.287 -0.583 0.000 0.984 332 K CB -0.092 32.101 32.500 -0.513 0.000 0.788 332 K HN 0.451 nan 8.250 nan 0.000 0.488 333 L N 0.142 121.208 121.223 -0.261 0.000 2.592 333 L HA -0.015 4.324 4.340 -0.001 0.000 0.227 333 L C 1.783 178.523 176.870 -0.215 0.000 1.127 333 L CA -0.076 54.648 54.840 -0.193 0.000 0.884 333 L CB 0.129 42.086 42.059 -0.170 0.000 1.065 333 L HN -0.079 nan 8.230 nan 0.000 0.457 334 V N 0.355 120.127 119.914 -0.235 0.000 2.307 334 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 334 V C 2.614 178.607 176.094 -0.170 0.000 1.045 334 V CA 2.111 64.280 62.300 -0.220 0.000 1.024 334 V CB -1.090 30.619 31.823 -0.191 0.000 0.651 334 V HN 0.562 nan 8.190 nan 0.000 0.449 335 G N 0.709 109.431 108.800 -0.130 0.000 2.480 335 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 335 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 335 G C -0.156 174.688 174.900 -0.094 0.000 1.200 335 G CA 1.263 46.304 45.100 -0.099 0.000 0.782 335 G HN 0.499 nan 8.290 nan 0.000 0.554 336 P HA -0.115 nan 4.420 nan 0.000 0.216 336 P C 2.018 179.266 177.300 -0.087 0.000 1.154 336 P CA 0.747 63.802 63.100 -0.075 0.000 0.865 336 P CB -0.116 31.546 31.700 -0.064 0.000 0.789 337 L N -0.808 120.346 121.223 -0.115 0.000 2.027 337 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 337 L C 2.213 179.016 176.870 -0.111 0.000 1.074 337 L CA 1.687 56.452 54.840 -0.126 0.000 0.745 337 L CB -1.244 40.714 42.059 -0.169 0.000 0.898 337 L HN -0.133 nan 8.230 nan 0.000 0.433 338 I N -0.081 120.411 120.570 -0.129 0.000 2.208 338 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 338 I C 1.838 177.916 176.117 -0.065 0.000 1.097 338 I CA 1.474 62.710 61.300 -0.106 0.000 1.363 338 I CB -0.549 37.381 38.000 -0.117 0.000 1.051 338 I HN 0.297 nan 8.210 nan 0.000 0.413 339 D N 0.048 120.409 120.400 -0.065 0.000 2.264 339 D HA -0.108 4.532 4.640 -0.001 0.000 0.208 339 D C 2.020 178.292 176.300 -0.046 0.000 0.966 339 D CA 1.335 55.306 54.000 -0.049 0.000 0.864 339 D CB 0.018 40.790 40.800 -0.046 0.000 0.933 339 D HN 0.402 nan 8.370 nan 0.000 0.499 340 V N -3.035 116.844 119.914 -0.058 0.000 3.660 340 V HA 0.151 4.271 4.120 -0.001 0.000 0.276 340 V C 1.619 177.678 176.094 -0.059 0.000 1.317 340 V CA 0.089 62.349 62.300 -0.067 0.000 1.097 340 V CB 0.181 31.942 31.823 -0.102 0.000 0.863 340 V HN -0.074 nan 8.190 nan 0.000 0.438 341 M N 1.159 120.741 119.600 -0.029 0.000 2.541 341 M HA 0.366 4.846 4.480 -0.001 0.000 0.252 341 M C 1.625 177.939 176.300 0.024 0.000 1.125 341 M CA 0.923 56.233 55.300 0.016 0.000 1.091 341 M CB -0.807 31.863 32.600 0.118 0.000 1.420 341 M HN 0.668 nan 8.290 nan 0.000 0.486 342 G N 1.424 110.228 108.800 0.007 0.000 2.582 342 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.288 342 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.288 342 G C 0.890 175.806 174.900 0.026 0.000 1.247 342 G CA 1.322 46.428 45.100 0.010 0.000 0.972 342 G HN 0.490 nan 8.290 nan 0.000 0.557 343 S N -0.069 115.647 115.700 0.027 0.000 2.447 343 S HA 0.239 4.709 4.470 -0.001 0.000 0.233 343 S C 2.499 177.133 174.600 0.057 0.000 1.006 343 S CA 1.697 59.917 58.200 0.034 0.000 0.957 343 S CB -0.334 62.883 63.200 0.028 0.000 0.773 343 S HN 2.049 nan 8.310 nan 0.000 0.507 344 A N 1.191 124.051 122.820 0.066 0.000 2.209 344 A HA 0.385 4.705 4.320 -0.001 0.000 0.212 344 A C 1.966 179.686 177.584 0.227 0.000 1.158 344 A CA 0.887 52.982 52.037 0.097 0.000 0.742 344 A CB -0.939 18.088 19.000 0.046 0.000 0.790 344 A HN 0.649 nan 8.150 nan 0.000 0.472 345 G N -1.163 107.757 108.800 0.199 0.000 3.233 345 G HA2 0.197 4.157 3.960 -0.001 0.000 0.234 345 G HA3 0.197 4.157 3.960 -0.001 0.000 0.234 345 G C 0.905 175.844 174.900 0.064 0.000 1.137 345 G CA 0.344 45.573 45.100 0.215 0.000 0.763 345 G HN 0.575 nan 8.290 nan 0.000 0.549 346 E N 0.911 121.155 120.200 0.073 0.000 2.070 346 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 346 E C 1.573 178.176 176.600 0.004 0.000 1.004 346 E CA 1.370 57.786 56.400 0.027 0.000 0.805 346 E CB 0.074 29.795 29.700 0.035 0.000 0.744 346 E HN 0.243 nan 8.360 nan 0.000 0.451 347 D N 0.308 120.730 120.400 0.036 0.000 2.178 347 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 347 D C 1.952 178.200 176.300 -0.087 0.000 0.980 347 D CA 0.580 54.584 54.000 0.006 0.000 0.842 347 D CB -0.063 40.779 40.800 0.069 0.000 0.948 347 D HN 0.091 nan 8.370 nan 0.000 0.472 348 L N 1.255 122.359 121.223 -0.198 0.000 2.095 348 L HA -0.049 4.291 4.340 -0.001 0.000 0.204 348 L C 2.077 178.811 176.870 -0.226 0.000 1.080 348 L CA 1.652 56.274 54.840 -0.363 0.000 0.759 348 L CB -0.441 41.157 42.059 -0.769 0.000 0.914 348 L HN -0.203 nan 8.230 nan 0.000 0.439 349 K N -0.358 119.946 120.400 -0.160 0.000 2.063 349 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 349 K C 2.418 178.968 176.600 -0.082 0.000 1.048 349 K CA 1.654 57.876 56.287 -0.108 0.000 0.928 349 K CB -0.205 32.252 32.500 -0.071 0.000 0.713 349 K HN 0.303 nan 8.250 nan 0.000 0.442 350 R N 0.521 120.980 120.500 -0.069 0.000 2.127 350 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 350 R C 0.854 177.121 176.300 -0.056 0.000 1.134 350 R CA 1.732 57.802 56.100 -0.050 0.000 0.975 350 R CB 0.113 30.393 30.300 -0.035 0.000 0.865 350 R HN 0.307 nan 8.270 nan 0.000 0.447 351 Q N -0.505 119.248 119.800 -0.078 0.000 2.165 351 Q HA 0.033 4.372 4.340 -0.001 0.000 0.245 351 Q C 0.784 176.729 176.000 -0.091 0.000 0.841 351 Q CA -0.285 55.473 55.803 -0.075 0.000 1.078 351 Q CB 1.176 29.870 28.738 -0.073 0.000 1.169 351 Q HN 0.363 nan 8.270 nan 0.000 0.475 352 Q N 1.154 120.898 119.800 -0.094 0.000 2.014 352 Q HA -0.267 4.072 4.340 -0.001 0.000 0.207 352 Q C 1.869 177.826 176.000 -0.072 0.000 0.993 352 Q CA 2.198 57.942 55.803 -0.098 0.000 0.850 352 Q CB -0.058 28.629 28.738 -0.085 0.000 0.916 352 Q HN 0.503 nan 8.270 nan 0.000 0.417 353 A N 0.480 123.269 122.820 -0.052 0.000 1.908 353 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 353 A C 2.019 179.575 177.584 -0.047 0.000 1.181 353 A CA 1.818 53.831 52.037 -0.040 0.000 0.627 353 A CB -0.852 18.128 19.000 -0.033 0.000 0.818 353 A HN 0.673 nan 8.150 nan 0.000 0.445 354 Q N -0.314 119.456 119.800 -0.050 0.000 2.050 354 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 354 Q C 1.968 177.935 176.000 -0.055 0.000 0.980 354 Q CA 2.090 57.864 55.803 -0.048 0.000 0.840 354 Q CB -0.221 28.492 28.738 -0.043 0.000 0.898 354 Q HN 0.404 nan 8.270 nan 0.000 0.424 355 V N 1.152 121.022 119.914 -0.072 0.000 2.343 355 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 355 V C 1.992 178.044 176.094 -0.069 0.000 1.051 355 V CA 2.166 64.415 62.300 -0.085 0.000 1.036 355 V CB -0.594 31.146 31.823 -0.138 0.000 0.654 355 V HN 0.408 nan 8.190 nan 0.000 0.451 356 E N -0.320 119.848 120.200 -0.053 0.000 2.085 356 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 356 E C 2.365 178.928 176.600 -0.062 0.000 0.994 356 E CA 1.401 57.802 56.400 0.002 0.000 0.801 356 E CB -0.222 29.512 29.700 0.058 0.000 0.743 356 E HN 0.516 nan 8.360 nan 0.000 0.453 357 Q N 1.005 120.753 119.800 -0.087 0.000 2.084 357 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 357 Q C 2.283 178.232 176.000 -0.085 0.000 0.978 357 Q CA 1.286 57.019 55.803 -0.117 0.000 0.844 357 Q CB -0.092 28.596 28.738 -0.084 0.000 0.898 357 Q HN 0.201 nan 8.270 nan 0.000 0.426 358 V N 1.440 121.324 119.914 -0.049 0.000 2.295 358 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 358 V C 2.628 178.722 176.094 -0.001 0.000 1.049 358 V CA 1.620 63.906 62.300 -0.022 0.000 1.024 358 V CB -0.610 31.205 31.823 -0.013 0.000 0.648 358 V HN 0.302 nan 8.190 nan 0.000 0.447 359 L N -0.363 120.866 121.223 0.010 0.000 2.093 359 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 359 L C 2.573 179.491 176.870 0.080 0.000 1.085 359 L CA 1.831 56.719 54.840 0.080 0.000 0.755 359 L CB -0.579 41.522 42.059 0.070 0.000 0.904 359 L HN 0.313 nan 8.230 nan 0.000 0.435 360 K N -0.221 120.160 120.400 -0.031 0.000 2.026 360 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 360 K C 2.046 178.603 176.600 -0.072 0.000 1.048 360 K CA 1.883 58.075 56.287 -0.158 0.000 0.929 360 K CB -0.057 32.088 32.500 -0.591 0.000 0.713 360 K HN 0.149 nan 8.250 nan 0.000 0.439 361 T N 0.804 115.319 114.554 -0.064 0.000 2.684 361 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 361 T C 1.627 176.340 174.700 0.023 0.000 1.036 361 T CA 1.821 63.907 62.100 -0.024 0.000 1.148 361 T CB -0.265 68.589 68.868 -0.024 0.000 0.863 361 T HN 0.372 nan 8.240 nan 0.000 0.436 362 E N 1.241 121.464 120.200 0.038 0.000 2.077 362 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 362 E C 2.112 178.773 176.600 0.101 0.000 0.989 362 E CA 1.500 57.936 56.400 0.061 0.000 0.800 362 E CB -0.197 29.535 29.700 0.052 0.000 0.746 362 E HN 0.629 nan 8.360 nan 0.000 0.452 363 E N 0.060 120.322 120.200 0.102 0.000 2.072 363 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 363 E C 1.892 178.571 176.600 0.131 0.000 0.985 363 E CA 1.279 57.756 56.400 0.129 0.000 0.801 363 E CB -0.065 29.689 29.700 0.091 0.000 0.750 363 E HN 0.363 nan 8.360 nan 0.000 0.452 364 E N 0.067 120.319 120.200 0.087 0.000 2.085 364 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 364 E C 2.121 178.771 176.600 0.084 0.000 0.994 364 E CA 1.357 57.798 56.400 0.069 0.000 0.801 364 E CB -0.063 29.656 29.700 0.032 0.000 0.743 364 E HN 0.166 nan 8.360 nan 0.000 0.453 365 Q N 0.265 120.125 119.800 0.099 0.000 2.050 365 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 365 Q C 1.798 177.918 176.000 0.199 0.000 0.980 365 Q CA 1.415 57.289 55.803 0.117 0.000 0.840 365 Q CB -0.385 28.413 28.738 0.099 0.000 0.898 365 Q HN 0.280 nan 8.270 nan 0.000 0.424 366 F N 0.392 120.365 119.950 0.038 0.000 2.234 366 F HA 0.109 4.635 4.527 -0.002 0.000 0.299 366 F C 1.893 177.739 175.800 0.076 0.000 1.087 366 F CA 0.989 59.020 58.000 0.052 0.000 1.340 366 F CB -0.868 38.141 39.000 0.015 0.000 1.031 366 F HN 0.167 nan 8.300 nan 0.000 0.500 367 A N 0.457 123.285 122.820 0.014 0.000 2.125 367 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 367 A C 2.278 179.838 177.584 -0.039 0.000 1.156 367 A CA 1.233 53.224 52.037 -0.077 0.000 0.671 367 A CB -0.738 18.266 19.000 0.006 0.000 0.794 367 A HN 0.453 nan 8.150 nan 0.000 0.459 368 R N -0.690 119.821 120.500 0.020 0.000 2.193 368 R HA -0.084 4.255 4.340 -0.001 0.000 0.229 368 R C 1.619 177.945 176.300 0.044 0.000 1.110 368 R CA 1.708 57.829 56.100 0.035 0.000 0.988 368 R CB -0.246 30.085 30.300 0.053 0.000 0.871 368 R HN 0.725 nan 8.270 nan 0.000 0.458 369 T N -3.413 111.171 114.554 0.049 0.000 3.041 369 T HA 0.110 4.459 4.350 -0.001 0.000 0.276 369 T C 1.377 176.151 174.700 0.122 0.000 0.948 369 T CA -0.418 61.775 62.100 0.155 0.000 0.885 369 T CB 0.088 69.127 68.868 0.286 0.000 1.175 369 T HN -0.003 nan 8.240 nan 0.000 0.529 370 L N 2.331 123.427 121.223 -0.213 0.000 1.955 370 L HA 0.070 4.409 4.340 -0.001 0.000 0.213 370 L C 2.352 179.204 176.870 -0.031 0.000 1.072 370 L CA 2.056 56.684 54.840 -0.354 0.000 0.755 370 L CB -0.833 40.767 42.059 -0.765 0.000 0.888 370 L HN 0.261 nan 8.230 nan 0.000 0.432 371 E N -0.721 119.444 120.200 -0.058 0.000 2.077 371 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 371 E C 2.255 178.846 176.600 -0.014 0.000 0.989 371 E CA 1.315 57.702 56.400 -0.022 0.000 0.800 371 E CB -0.137 29.550 29.700 -0.022 0.000 0.746 371 E HN 0.501 nan 8.360 nan 0.000 0.452 372 R N -0.016 120.491 120.500 0.011 0.000 2.081 372 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 372 R C 2.499 178.665 176.300 -0.223 0.000 1.131 372 R CA 1.191 57.298 56.100 0.012 0.000 0.960 372 R CB -0.450 29.953 30.300 0.173 0.000 0.856 372 R HN 0.185 nan 8.270 nan 0.000 0.436 373 G N 1.024 109.606 108.800 -0.363 0.000 2.408 373 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 373 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 373 G C 1.464 176.050 174.900 -0.523 0.000 1.150 373 G CA 0.243 44.712 45.100 -1.051 0.000 0.776 373 G HN 0.109 nan 8.290 nan 0.000 0.542 374 L N 0.598 121.784 121.223 -0.062 0.000 2.093 374 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 374 L C 3.399 180.225 176.870 -0.073 0.000 1.085 374 L CA 0.894 55.745 54.840 0.019 0.000 0.755 374 L CB -0.393 41.703 42.059 0.062 0.000 0.904 374 L HN 0.311 nan 8.230 nan 0.000 0.435 375 A N 0.208 122.967 122.820 -0.101 0.000 1.877 375 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 375 A C 2.210 179.723 177.584 -0.117 0.000 1.186 375 A CA 1.799 53.783 52.037 -0.087 0.000 0.620 375 A CB -0.695 18.266 19.000 -0.065 0.000 0.822 375 A HN 0.333 nan 8.150 nan 0.000 0.443 376 L N -0.763 120.332 121.223 -0.214 0.000 2.017 376 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 376 L C 2.235 179.008 176.870 -0.161 0.000 1.073 376 L CA 2.125 56.837 54.840 -0.213 0.000 0.745 376 L CB -0.651 41.179 42.059 -0.381 0.000 0.894 376 L HN 0.338 nan 8.230 nan 0.000 0.432 377 L N -0.245 120.869 121.223 -0.182 0.000 2.042 377 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 377 L C 2.084 178.927 176.870 -0.046 0.000 1.076 377 L CA 1.950 56.736 54.840 -0.091 0.000 0.749 377 L CB -1.134 40.901 42.059 -0.041 0.000 0.893 377 L HN 0.330 nan 8.230 nan 0.000 0.432 378 D N -0.269 120.104 120.400 -0.045 0.000 2.123 378 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 378 D C 2.108 178.392 176.300 -0.026 0.000 0.992 378 D CA 1.525 55.508 54.000 -0.028 0.000 0.833 378 D CB -0.017 40.767 40.800 -0.028 0.000 0.954 378 D HN 0.527 nan 8.370 nan 0.000 0.455 379 E N 0.377 120.555 120.200 -0.035 0.000 2.058 379 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 379 E C 2.013 178.603 176.600 -0.017 0.000 0.997 379 E CA 0.807 57.192 56.400 -0.025 0.000 0.801 379 E CB 0.089 29.771 29.700 -0.029 0.000 0.746 379 E HN 0.255 nan 8.360 nan 0.000 0.450 380 E N 0.501 120.688 120.200 -0.021 0.000 2.106 380 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 380 E C 2.249 178.848 176.600 -0.001 0.000 0.984 380 E CA 0.661 57.057 56.400 -0.008 0.000 0.806 380 E CB -0.090 29.606 29.700 -0.007 0.000 0.750 380 E HN 0.328 nan 8.360 nan 0.000 0.458 381 L N 0.423 121.643 121.223 -0.004 0.000 2.156 381 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 381 L C 2.473 179.343 176.870 -0.000 0.000 1.095 381 L CA 0.850 55.691 54.840 0.001 0.000 0.770 381 L CB -0.429 41.630 42.059 0.000 0.000 0.914 381 L HN 0.041 nan 8.230 nan 0.000 0.439 382 A N 1.069 123.886 122.820 -0.004 0.000 2.019 382 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 382 A C 2.095 179.678 177.584 -0.001 0.000 1.164 382 A CA 1.794 53.829 52.037 -0.004 0.000 0.644 382 A CB -0.303 18.693 19.000 -0.006 0.000 0.805 382 A HN 0.555 nan 8.150 nan 0.000 0.449 383 K N -1.099 119.301 120.400 0.000 0.000 2.373 383 K HA 0.365 4.685 4.320 -0.001 0.000 0.202 383 K C -0.003 176.600 176.600 0.005 0.000 1.025 383 K CA -0.511 55.778 56.287 0.003 0.000 1.115 383 K CB -0.191 32.311 32.500 0.003 0.000 0.858 383 K HN 0.218 nan 8.250 nan 0.000 0.525 384 L N 2.305 123.531 121.223 0.006 0.000 2.410 384 L HA 0.142 4.481 4.340 -0.001 0.000 0.273 384 L C -0.469 176.406 176.870 0.008 0.000 1.152 384 L CA 0.376 55.221 54.840 0.009 0.000 0.855 384 L CB 1.429 43.494 42.059 0.010 0.000 1.129 384 L HN 0.193 nan 8.230 nan 0.000 0.463 385 S N 4.272 119.977 115.700 0.009 0.000 2.422 385 S HA 0.823 5.292 4.470 -0.001 0.000 0.308 385 S C -0.058 174.547 174.600 0.009 0.000 1.097 385 S CA 0.345 58.550 58.200 0.008 0.000 1.099 385 S CB -0.194 63.011 63.200 0.007 0.000 0.976 385 S HN 1.462 nan 8.310 nan 0.000 0.471 386 G N 4.149 112.953 108.800 0.007 0.000 2.422 386 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.607 386 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.607 386 G C -0.467 174.438 174.900 0.007 0.000 1.270 386 G CA 0.034 45.139 45.100 0.007 0.000 0.992 386 G HN 0.749 nan 8.290 nan 0.000 0.499 387 D N -1.070 119.334 120.400 0.007 0.000 2.402 387 D HA 0.328 4.968 4.640 -0.001 0.000 0.216 387 D C 0.591 176.897 176.300 0.009 0.000 1.128 387 D CA 0.604 54.608 54.000 0.006 0.000 0.833 387 D CB 0.438 41.240 40.800 0.003 0.000 0.971 387 D HN 0.526 nan 8.370 nan 0.000 0.503 388 T N 1.114 115.675 114.554 0.013 0.000 2.937 388 T HA 0.319 4.668 4.350 -0.001 0.000 0.297 388 T C -0.580 174.134 174.700 0.025 0.000 0.991 388 T CA -0.696 61.414 62.100 0.018 0.000 0.990 388 T CB 1.887 70.766 68.868 0.018 0.000 0.991 388 T HN 0.041 nan 8.240 nan 0.000 0.440 389 L N 5.362 126.603 121.223 0.029 0.000 2.455 389 L HA 0.256 4.596 4.340 -0.001 0.000 0.272 389 L C 0.512 177.414 176.870 0.053 0.000 1.174 389 L CA -0.142 54.722 54.840 0.039 0.000 0.869 389 L CB 0.297 42.381 42.059 0.042 0.000 1.130 389 L HN 0.638 nan 8.230 nan 0.000 0.474 390 D N 3.149 123.584 120.400 0.058 0.000 2.382 390 D HA 0.004 4.643 4.640 -0.001 0.000 0.240 390 D C 0.923 177.288 176.300 0.108 0.000 1.146 390 D CA 0.244 54.285 54.000 0.070 0.000 0.897 390 D CB 1.068 41.904 40.800 0.060 0.000 1.197 390 D HN 0.695 nan 8.370 nan 0.000 0.432 391 G N 0.773 109.645 108.800 0.121 0.000 2.443 391 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 391 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 391 G C 1.247 176.283 174.900 0.227 0.000 1.131 391 G CA 0.647 45.862 45.100 0.192 0.000 0.775 391 G HN 0.736 nan 8.290 nan 0.000 0.547 392 E N 0.040 120.333 120.200 0.155 0.000 2.077 392 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 392 E C 2.429 179.166 176.600 0.228 0.000 0.989 392 E CA 1.528 58.033 56.400 0.175 0.000 0.800 392 E CB -0.110 29.655 29.700 0.108 0.000 0.746 392 E HN 0.347 nan 8.360 nan 0.000 0.452 393 T N 0.457 115.115 114.554 0.172 0.000 2.777 393 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 393 T C 1.843 176.655 174.700 0.186 0.000 1.040 393 T CA 1.146 63.333 62.100 0.144 0.000 1.141 393 T CB -0.284 68.636 68.868 0.086 0.000 0.868 393 T HN 0.340 nan 8.240 nan 0.000 0.444 394 A N 0.990 123.951 122.820 0.236 0.000 1.908 394 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 394 A C 2.003 179.886 177.584 0.498 0.000 1.181 394 A CA 1.412 53.621 52.037 0.287 0.000 0.627 394 A CB -0.944 18.204 19.000 0.247 0.000 0.818 394 A HN 0.492 nan 8.150 nan 0.000 0.445 395 F N 0.280 120.496 119.950 0.443 0.000 2.206 395 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 395 F C 2.287 178.296 175.800 0.348 0.000 1.090 395 F CA 1.591 59.837 58.000 0.411 0.000 1.323 395 F CB -0.207 38.846 39.000 0.090 0.000 1.028 395 F HN 0.212 nan 8.300 nan 0.000 0.492 396 R N 0.272 120.918 120.500 0.244 0.000 2.081 396 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 396 R C 2.186 178.573 176.300 0.145 0.000 1.131 396 R CA 1.755 57.935 56.100 0.133 0.000 0.960 396 R CB -0.474 29.925 30.300 0.166 0.000 0.856 396 R HN 0.396 nan 8.270 nan 0.000 0.436 397 L N -0.391 120.920 121.223 0.147 0.000 2.083 397 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 397 L C 2.321 179.311 176.870 0.200 0.000 1.083 397 L CA 1.305 56.176 54.840 0.052 0.000 0.752 397 L CB -0.539 41.450 42.059 -0.117 0.000 0.899 397 L HN 0.285 nan 8.230 nan 0.000 0.433 398 Y N 0.711 121.084 120.300 0.121 0.000 2.133 398 Y HA -0.296 4.254 4.550 -0.000 0.000 0.287 398 Y C 2.298 178.171 175.900 -0.045 0.000 1.134 398 Y CA 2.122 60.301 58.100 0.132 0.000 1.133 398 Y CB -0.150 38.462 38.460 0.254 0.000 0.987 398 Y HN 0.209 nan 8.280 nan 0.000 0.502 399 D N -1.379 118.876 120.400 -0.242 0.000 2.137 399 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 399 D C 1.848 178.001 176.300 -0.245 0.000 0.970 399 D CA 1.885 55.655 54.000 -0.383 0.000 0.837 399 D CB -0.008 40.478 40.800 -0.523 0.000 0.981 399 D HN 0.369 nan 8.370 nan 0.000 0.475 400 T N -1.551 112.890 114.554 -0.189 0.000 2.939 400 T HA 0.005 4.355 4.350 -0.001 0.000 0.254 400 T C 0.777 175.217 174.700 -0.433 0.000 1.041 400 T CA 0.693 62.588 62.100 -0.341 0.000 1.142 400 T CB -0.119 68.467 68.868 -0.469 0.000 0.874 400 T HN 0.220 nan 8.240 nan 0.000 0.452 401 Y N 0.197 120.449 120.300 -0.079 0.000 2.481 401 Y HA 0.440 4.990 4.550 -0.001 0.000 0.247 401 Y C 1.713 177.780 175.900 0.278 0.000 1.151 401 Y CA -0.365 57.736 58.100 0.001 0.000 1.238 401 Y CB 0.405 38.690 38.460 -0.293 0.000 1.179 401 Y HN 0.265 nan 8.280 nan 0.000 0.524 402 G N 0.498 109.462 108.800 0.273 0.000 2.176 402 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.252 402 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.252 402 G C -0.407 174.767 174.900 0.457 0.000 1.024 402 G CA -0.315 44.932 45.100 0.245 0.000 0.755 402 G HN 0.145 nan 8.290 nan 0.000 0.507 403 F N 1.198 121.281 119.950 0.221 0.000 2.413 403 F HA 0.416 4.942 4.527 -0.001 0.000 0.359 403 F C -1.428 174.515 175.800 0.238 0.000 1.122 403 F CA -2.995 55.139 58.000 0.224 0.000 1.160 403 F CB 0.987 40.123 39.000 0.225 0.000 1.146 403 F HN -0.087 nan 8.300 nan 0.000 0.514 404 P HA -0.040 nan 4.420 nan 0.000 0.267 404 P C 1.083 178.474 177.300 0.150 0.000 1.200 404 P CA 0.112 63.395 63.100 0.306 0.000 0.772 404 P CB 1.031 32.761 31.700 0.049 0.000 0.855 405 V N 2.819 122.719 119.914 -0.023 0.000 2.469 405 V HA -0.236 3.884 4.120 -0.001 0.000 0.251 405 V C 1.635 177.632 176.094 -0.162 0.000 1.064 405 V CA 2.596 64.689 62.300 -0.344 0.000 1.066 405 V CB -0.992 30.158 31.823 -1.121 0.000 0.667 405 V HN 0.677 nan 8.190 nan 0.000 0.461 406 D N -0.634 119.712 120.400 -0.091 0.000 2.224 406 D HA -0.198 4.441 4.640 -0.001 0.000 0.205 406 D C 2.122 178.413 176.300 -0.015 0.000 0.965 406 D CA 1.408 55.380 54.000 -0.047 0.000 0.852 406 D CB -0.277 40.504 40.800 -0.032 0.000 0.947 406 D HN 0.546 nan 8.370 nan 0.000 0.494 407 L N 0.822 122.033 121.223 -0.020 0.000 2.044 407 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 407 L C 2.331 179.210 176.870 0.015 0.000 1.075 407 L CA 1.458 56.280 54.840 -0.029 0.000 0.747 407 L CB -0.507 41.481 42.059 -0.118 0.000 0.903 407 L HN -0.070 nan 8.230 nan 0.000 0.435 408 T N 0.178 114.782 114.554 0.083 0.000 2.720 408 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 408 T C 1.877 176.612 174.700 0.058 0.000 1.037 408 T CA 1.367 63.549 62.100 0.136 0.000 1.144 408 T CB -0.413 68.554 68.868 0.164 0.000 0.864 408 T HN 0.559 nan 8.240 nan 0.000 0.444 409 A N 1.375 124.204 122.820 0.016 0.000 1.933 409 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 409 A C 2.096 179.698 177.584 0.029 0.000 1.175 409 A CA 2.032 54.074 52.037 0.007 0.000 0.628 409 A CB -0.752 18.236 19.000 -0.020 0.000 0.814 409 A HN 0.507 nan 8.150 nan 0.000 0.444 410 D N -0.456 119.969 120.400 0.042 0.000 2.097 410 D HA -0.116 4.524 4.640 -0.001 0.000 0.195 410 D C 1.827 178.156 176.300 0.048 0.000 0.989 410 D CA 1.564 55.611 54.000 0.078 0.000 0.827 410 D CB -0.089 40.773 40.800 0.103 0.000 0.966 410 D HN 0.152 nan 8.370 nan 0.000 0.456 411 V N -0.060 119.861 119.914 0.011 0.000 2.295 411 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 411 V C 2.789 178.893 176.094 0.017 0.000 1.049 411 V CA 1.617 63.912 62.300 -0.007 0.000 1.024 411 V CB -0.634 31.197 31.823 0.013 0.000 0.648 411 V HN 0.431 nan 8.190 nan 0.000 0.447 412 C N -0.515 118.803 119.300 0.030 0.000 2.425 412 C HA -0.120 4.340 4.460 -0.001 0.000 0.277 412 C C 2.931 177.938 174.990 0.029 0.000 1.280 412 C CA 1.180 60.214 59.018 0.027 0.000 1.744 412 C CB -1.156 26.600 27.740 0.026 0.000 1.989 412 C HN 0.542 nan 8.230 nan 0.000 0.491 413 R N 1.175 121.699 120.500 0.040 0.000 2.096 413 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 413 R C 1.944 178.291 176.300 0.079 0.000 1.127 413 R CA 1.471 57.602 56.100 0.052 0.000 0.968 413 R CB -0.244 30.095 30.300 0.066 0.000 0.861 413 R HN 0.610 nan 8.270 nan 0.000 0.440 414 E N -0.318 119.930 120.200 0.079 0.000 2.333 414 E HA -0.163 4.186 4.350 -0.001 0.000 0.198 414 E C 0.998 177.617 176.600 0.032 0.000 1.007 414 E CA 0.818 57.255 56.400 0.061 0.000 0.845 414 E CB 0.154 29.868 29.700 0.022 0.000 0.766 414 E HN 0.345 nan 8.360 nan 0.000 0.507 415 R N 0.389 120.904 120.500 0.024 0.000 2.577 415 R HA 0.167 4.506 4.340 -0.001 0.000 0.344 415 R C -0.191 176.117 176.300 0.013 0.000 1.037 415 R CA -0.178 55.930 56.100 0.013 0.000 1.102 415 R CB 0.340 30.644 30.300 0.007 0.000 1.313 415 R HN 0.005 nan 8.270 nan 0.000 0.561 416 N N 1.120 119.830 118.700 0.018 0.000 2.735 416 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 416 N C -0.771 174.743 175.510 0.007 0.000 1.083 416 N CA 1.003 54.059 53.050 0.010 0.000 0.703 416 N CB -0.648 37.843 38.487 0.006 0.000 1.005 416 N HN 0.247 nan 8.380 nan 0.000 0.550 417 I N 0.659 121.235 120.570 0.010 0.000 2.474 417 I HA 0.268 4.437 4.170 -0.001 0.000 0.294 417 I C 0.889 177.011 176.117 0.008 0.000 1.005 417 I CA -0.464 60.842 61.300 0.009 0.000 1.113 417 I CB 1.829 39.836 38.000 0.012 0.000 1.289 417 I HN -0.132 nan 8.210 nan 0.000 0.436 418 K N 3.630 124.034 120.400 0.006 0.000 2.109 418 K HA 0.691 5.010 4.320 -0.001 0.000 0.243 418 K C -0.829 175.778 176.600 0.012 0.000 1.006 418 K CA -0.718 55.572 56.287 0.004 0.000 0.917 418 K CB 1.575 34.075 32.500 0.001 0.000 1.081 418 K HN 0.251 nan 8.250 nan 0.000 0.468 419 V N 1.224 121.144 119.914 0.009 0.000 2.495 419 V HA 0.045 4.164 4.120 -0.001 0.000 0.298 419 V C -0.710 175.401 176.094 0.028 0.000 1.031 419 V CA -0.790 61.521 62.300 0.018 0.000 0.871 419 V CB 1.640 33.462 31.823 -0.002 0.000 0.988 419 V HN 0.707 nan 8.190 nan 0.000 0.432 420 D N 3.678 124.108 120.400 0.050 0.000 2.398 420 D HA 0.062 4.701 4.640 -0.001 0.000 0.250 420 D C 1.227 177.583 176.300 0.094 0.000 1.287 420 D CA 0.117 54.153 54.000 0.060 0.000 0.992 420 D CB 0.756 41.593 40.800 0.062 0.000 1.071 420 D HN 0.502 nan 8.370 nan 0.000 0.514 421 E N 2.437 122.682 120.200 0.075 0.000 2.110 421 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 421 E C 1.772 178.459 176.600 0.146 0.000 0.988 421 E CA 0.940 57.407 56.400 0.110 0.000 0.804 421 E CB -0.151 29.585 29.700 0.060 0.000 0.745 421 E HN 0.614 nan 8.360 nan 0.000 0.458 422 A N 1.164 124.035 122.820 0.085 0.000 1.933 422 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 422 A C 2.481 180.094 177.584 0.048 0.000 1.175 422 A CA 1.833 53.903 52.037 0.056 0.000 0.628 422 A CB -0.977 18.041 19.000 0.030 0.000 0.814 422 A HN 0.333 nan 8.150 nan 0.000 0.444 423 G N -1.333 107.508 108.800 0.068 0.000 2.402 423 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 423 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 423 G C 1.472 176.410 174.900 0.064 0.000 1.162 423 G CA 1.052 46.184 45.100 0.053 0.000 0.777 423 G HN 0.529 nan 8.290 nan 0.000 0.539 424 F N 1.534 121.484 119.950 0.000 0.000 2.134 424 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 424 F C 2.660 178.423 175.800 -0.061 0.000 1.097 424 F CA 2.030 60.040 58.000 0.017 0.000 1.264 424 F CB 0.020 39.051 39.000 0.052 0.000 1.001 424 F HN 0.240 nan 8.300 nan 0.000 0.479 425 E N 0.310 120.483 120.200 -0.045 0.000 2.106 425 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 425 E C 2.361 178.817 176.600 -0.240 0.000 0.984 425 E CA 0.828 57.128 56.400 -0.166 0.000 0.806 425 E CB -0.374 29.326 29.700 -0.000 0.000 0.750 425 E HN 0.528 nan 8.360 nan 0.000 0.458 426 A N 1.623 124.337 122.820 -0.177 0.000 1.902 426 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 426 A C 2.402 179.806 177.584 -0.301 0.000 1.181 426 A CA 1.653 53.581 52.037 -0.182 0.000 0.623 426 A CB -0.580 18.353 19.000 -0.111 0.000 0.818 426 A HN 0.289 nan 8.150 nan 0.000 0.443 427 A N -0.674 121.889 122.820 -0.428 0.000 1.930 427 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 427 A C 2.261 179.181 177.584 -1.106 0.000 1.175 427 A CA 1.706 53.318 52.037 -0.709 0.000 0.627 427 A CB -0.509 18.045 19.000 -0.743 0.000 0.815 427 A HN 0.513 nan 8.150 nan 0.000 0.443 428 M N -1.192 117.773 119.600 -1.059 0.000 2.117 428 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 428 M C 2.209 178.275 176.300 -0.390 0.000 1.065 428 M CA 2.017 56.870 55.300 -0.744 0.000 1.114 428 M CB -0.446 31.823 32.600 -0.552 0.000 1.361 428 M HN 0.545 nan 8.290 nan 0.000 0.408 429 E N 0.977 120.988 120.200 -0.316 0.000 2.077 429 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 429 E C 1.571 178.068 176.600 -0.172 0.000 0.989 429 E CA 1.652 57.939 56.400 -0.189 0.000 0.800 429 E CB -0.067 29.545 29.700 -0.147 0.000 0.746 429 E HN 0.474 nan 8.360 nan 0.000 0.452 430 E N 0.052 120.120 120.200 -0.220 0.000 2.085 430 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 430 E C 2.111 178.629 176.600 -0.137 0.000 0.994 430 E CA 1.342 57.641 56.400 -0.168 0.000 0.801 430 E CB -0.147 29.441 29.700 -0.187 0.000 0.743 430 E HN 0.375 nan 8.360 nan 0.000 0.453 431 Q N 0.730 120.421 119.800 -0.181 0.000 2.119 431 Q HA -0.174 4.165 4.340 -0.001 0.000 0.201 431 Q C 2.272 178.254 176.000 -0.029 0.000 0.972 431 Q CA 0.952 56.716 55.803 -0.065 0.000 0.847 431 Q CB 0.058 28.808 28.738 0.021 0.000 0.903 431 Q HN 0.089 nan 8.270 nan 0.000 0.433 432 R N 0.152 120.619 120.500 -0.055 0.000 2.091 432 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 432 R C 2.188 178.470 176.300 -0.030 0.000 1.136 432 R CA 1.457 57.537 56.100 -0.033 0.000 0.959 432 R CB -0.004 30.267 30.300 -0.048 0.000 0.856 432 R HN 0.231 nan 8.270 nan 0.000 0.437 433 R N -0.145 120.329 120.500 -0.044 0.000 2.092 433 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 433 R C 2.399 178.687 176.300 -0.020 0.000 1.119 433 R CA 1.232 57.312 56.100 -0.032 0.000 0.970 433 R CB -0.238 30.038 30.300 -0.040 0.000 0.864 433 R HN 0.293 nan 8.270 nan 0.000 0.440 434 R N 0.422 120.910 120.500 -0.019 0.000 2.081 434 R HA -0.058 4.282 4.340 -0.001 0.000 0.235 434 R C 2.344 178.644 176.300 0.002 0.000 1.131 434 R CA 1.338 57.434 56.100 -0.006 0.000 0.960 434 R CB -0.355 29.944 30.300 -0.001 0.000 0.856 434 R HN 0.183 nan 8.270 nan 0.000 0.436 435 A N 1.335 124.156 122.820 0.003 0.000 1.902 435 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 435 A C 2.118 179.703 177.584 0.001 0.000 1.181 435 A CA 1.170 53.210 52.037 0.006 0.000 0.623 435 A CB -0.348 18.658 19.000 0.009 0.000 0.818 435 A HN 0.212 nan 8.150 nan 0.000 0.443 436 R N -0.778 119.719 120.500 -0.004 0.000 2.081 436 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 436 R C 2.328 178.632 176.300 0.006 0.000 1.131 436 R CA 1.474 57.571 56.100 -0.004 0.000 0.960 436 R CB -0.311 29.984 30.300 -0.008 0.000 0.856 436 R HN 0.767 nan 8.270 nan 0.000 0.436 437 E N 0.445 120.648 120.200 0.005 0.000 2.077 437 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 437 E C 1.841 178.450 176.600 0.014 0.000 0.989 437 E CA 1.202 57.608 56.400 0.011 0.000 0.800 437 E CB 0.024 29.727 29.700 0.005 0.000 0.746 437 E HN 0.361 nan 8.360 nan 0.000 0.452 438 A N 0.224 123.051 122.820 0.011 0.000 1.929 438 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 438 A C 2.253 179.847 177.584 0.016 0.000 1.176 438 A CA 1.508 53.552 52.037 0.013 0.000 0.628 438 A CB -0.472 18.534 19.000 0.011 0.000 0.816 438 A HN 0.291 nan 8.150 nan 0.000 0.444 439 S N -1.801 113.907 115.700 0.013 0.000 2.406 439 S HA 0.317 4.786 4.470 -0.001 0.000 0.228 439 S C 1.351 175.968 174.600 0.028 0.000 1.020 439 S CA 1.722 59.930 58.200 0.013 0.000 0.965 439 S CB -0.608 62.591 63.200 -0.001 0.000 0.798 439 S HN 1.846 nan 8.310 nan 0.000 0.488 440 G N 0.619 109.441 108.800 0.038 0.000 2.498 440 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.245 440 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.245 440 G C 0.041 175.008 174.900 0.110 0.000 1.204 440 G CA -0.208 44.938 45.100 0.077 0.000 0.933 440 G HN 0.652 nan 8.290 nan 0.000 0.574 441 F N 0.000 119.948 119.950 -0.003 0.000 2.286 441 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 441 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 441 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574