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 2q5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXXEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDELSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 K N 1.960 122.331 120.400 -0.048 0.000 2.368 2 K HA 0.412 4.736 4.320 0.008 0.000 0.282 2 K C -1.372 175.144 176.600 -0.141 0.000 1.035 2 K CA 0.135 56.359 56.287 -0.104 0.000 0.973 2 K CB 0.548 32.964 32.500 -0.140 0.000 0.957 2 K HN 0.481 nan 8.250 nan 0.000 0.474 3 Y N 0.356 120.421 120.300 -0.392 0.000 2.625 3 Y HA 0.628 5.183 4.550 0.008 0.000 0.338 3 Y C -1.041 174.449 175.900 -0.683 0.000 1.123 3 Y CA -1.691 56.106 58.100 -0.504 0.000 1.046 3 Y CB 1.137 39.248 38.460 -0.581 0.000 1.299 3 Y HN 0.516 nan 8.280 nan 0.000 0.464 4 M N 1.780 120.957 119.600 -0.706 0.000 2.664 4 M HA 0.809 5.294 4.480 0.008 0.000 0.279 4 M C -2.273 173.905 176.300 -0.204 0.000 1.275 4 M CA -0.906 53.843 55.300 -0.919 0.000 0.829 4 M CB 2.427 34.585 32.600 -0.737 0.000 1.727 4 M HN 0.560 nan 8.290 nan 0.000 0.459 5 I N 1.426 122.021 120.570 0.041 0.000 2.512 5 I HA 0.512 4.686 4.170 0.008 0.000 0.287 5 I C -0.614 175.635 176.117 0.221 0.000 1.069 5 I CA -0.718 60.714 61.300 0.220 0.000 1.056 5 I CB 2.454 40.667 38.000 0.355 0.000 1.229 5 I HN 0.963 nan 8.210 nan 0.000 0.429 6 T N 1.544 116.208 114.554 0.184 0.000 2.907 6 T HA 0.564 4.918 4.350 0.008 0.000 0.284 6 T C -0.218 174.582 174.700 0.166 0.000 1.004 6 T CA -0.658 61.546 62.100 0.174 0.000 1.063 6 T CB 1.969 70.937 68.868 0.166 0.000 0.992 6 T HN 0.505 nan 8.240 nan 0.000 0.483 7 S N 0.634 116.420 115.700 0.142 0.000 2.536 7 S HA 0.362 4.837 4.470 0.008 0.000 0.298 7 S C 1.020 175.687 174.600 0.112 0.000 1.083 7 S CA -0.961 57.316 58.200 0.128 0.000 0.995 7 S CB 1.677 64.943 63.200 0.110 0.000 1.058 7 S HN 0.935 nan 8.310 nan 0.000 0.488 8 K N 2.577 123.044 120.400 0.112 0.000 2.211 8 K HA -0.037 4.288 4.320 0.008 0.000 0.204 8 K C 1.167 177.812 176.600 0.074 0.000 1.047 8 K CA 1.655 57.999 56.287 0.095 0.000 0.935 8 K CB -0.689 31.868 32.500 0.096 0.000 0.728 8 K HN 1.246 nan 8.250 nan 0.000 0.452 9 G N 1.828 110.670 108.800 0.071 0.000 2.144 9 G HA2 -0.204 3.761 3.960 0.008 0.000 0.218 9 G HA3 -0.204 3.761 3.960 0.008 0.000 0.218 9 G C -0.390 174.538 174.900 0.047 0.000 0.988 9 G CA 0.322 45.456 45.100 0.056 0.000 0.659 9 G HN 0.632 nan 8.290 nan 0.000 0.522 10 D N -0.144 120.286 120.400 0.051 0.000 2.432 10 D HA 0.399 5.043 4.640 0.008 0.000 0.258 10 D C 1.150 177.475 176.300 0.041 0.000 1.146 10 D CA -0.336 53.691 54.000 0.044 0.000 1.015 10 D CB 0.681 41.510 40.800 0.048 0.000 1.107 10 D HN 0.190 nan 8.370 nan 0.000 0.529 11 E N -0.208 120.013 120.200 0.035 0.000 2.033 11 E HA -0.265 4.090 4.350 0.008 0.000 0.199 11 E C 1.793 178.411 176.600 0.031 0.000 1.011 11 E CA 1.430 57.847 56.400 0.029 0.000 0.815 11 E CB 0.001 29.715 29.700 0.024 0.000 0.755 11 E HN 0.497 nan 8.360 nan 0.000 0.451 12 K N 0.272 120.692 120.400 0.034 0.000 2.034 12 K HA -0.195 4.129 4.320 0.008 0.000 0.214 12 K C 2.269 178.893 176.600 0.041 0.000 1.051 12 K CA 1.988 58.295 56.287 0.034 0.000 0.931 12 K CB -0.046 32.476 32.500 0.037 0.000 0.715 12 K HN -0.027 nan 8.250 nan 0.000 0.446 13 S N 0.928 116.660 115.700 0.054 0.000 2.368 13 S HA -0.107 4.368 4.470 0.008 0.000 0.224 13 S C 1.384 176.024 174.600 0.066 0.000 1.029 13 S CA 1.357 59.598 58.200 0.068 0.000 0.988 13 S CB -0.305 62.945 63.200 0.084 0.000 0.838 13 S HN 0.365 nan 8.310 nan 0.000 0.462 14 D N 1.676 122.110 120.400 0.057 0.000 2.117 14 D HA -0.019 4.626 4.640 0.008 0.000 0.197 14 D C 1.862 178.188 176.300 0.043 0.000 0.987 14 D CA 0.782 54.813 54.000 0.052 0.000 0.829 14 D CB -0.334 40.491 40.800 0.041 0.000 0.961 14 D HN 0.303 nan 8.370 nan 0.000 0.460 15 L N -0.109 121.134 121.223 0.034 0.000 2.072 15 L HA -0.115 4.230 4.340 0.008 0.000 0.205 15 L C 2.336 179.219 176.870 0.023 0.000 1.079 15 L CA 0.318 55.172 54.840 0.023 0.000 0.752 15 L CB -0.339 41.729 42.059 0.016 0.000 0.906 15 L HN 0.060 nan 8.230 nan 0.000 0.436 16 L N 0.373 121.613 121.223 0.027 0.000 2.042 16 L HA -0.229 4.115 4.340 0.008 0.000 0.210 16 L C 2.785 179.677 176.870 0.036 0.000 1.076 16 L CA 1.738 56.591 54.840 0.021 0.000 0.749 16 L CB -0.644 41.431 42.059 0.027 0.000 0.893 16 L HN 0.175 nan 8.230 nan 0.000 0.432 17 R N -0.830 119.711 120.500 0.068 0.000 2.073 17 R HA -0.150 4.194 4.340 0.008 0.000 0.234 17 R C 2.310 178.672 176.300 0.103 0.000 1.134 17 R CA 1.727 57.894 56.100 0.112 0.000 0.952 17 R CB -0.386 29.991 30.300 0.129 0.000 0.850 17 R HN 0.416 nan 8.270 nan 0.000 0.433 18 L N 0.991 122.252 121.223 0.063 0.000 2.042 18 L HA -0.214 4.130 4.340 0.008 0.000 0.210 18 L C 2.120 179.010 176.870 0.035 0.000 1.076 18 L CA 1.296 56.162 54.840 0.044 0.000 0.749 18 L CB -0.645 41.426 42.059 0.021 0.000 0.893 18 L HN 0.316 nan 8.230 nan 0.000 0.432 19 N N -0.168 118.540 118.700 0.013 0.000 2.166 19 N HA -0.152 4.592 4.740 0.008 0.000 0.186 19 N C 1.883 177.361 175.510 -0.053 0.000 1.019 19 N CA 1.357 54.396 53.050 -0.019 0.000 0.856 19 N CB -0.166 38.301 38.487 -0.033 0.000 0.993 19 N HN 0.316 nan 8.380 nan 0.000 0.426 20 M N 0.011 119.579 119.600 -0.052 0.000 2.132 20 M HA -0.038 4.446 4.480 0.008 0.000 0.263 20 M C 1.923 178.187 176.300 -0.059 0.000 1.065 20 M CA 1.084 56.280 55.300 -0.173 0.000 1.122 20 M CB -0.220 32.315 32.600 -0.109 0.000 1.365 20 M HN 0.063 nan 8.290 nan 0.000 0.411 21 I N 0.212 120.905 120.570 0.206 0.000 2.208 21 I HA -0.277 3.898 4.170 0.008 0.000 0.245 21 I C 2.716 178.970 176.117 0.227 0.000 1.097 21 I CA 1.294 62.821 61.300 0.379 0.000 1.363 21 I CB -0.602 37.568 38.000 0.283 0.000 1.051 21 I HN 0.258 nan 8.210 nan 0.000 0.413 22 A N 0.920 123.798 122.820 0.095 0.000 1.908 22 A HA -0.149 4.176 4.320 0.008 0.000 0.218 22 A C 2.437 180.036 177.584 0.024 0.000 1.181 22 A CA 2.000 54.067 52.037 0.050 0.000 0.627 22 A CB -1.426 17.580 19.000 0.011 0.000 0.818 22 A HN 0.473 nan 8.150 nan 0.000 0.445 23 G N -1.473 107.297 108.800 -0.049 0.000 2.402 23 G HA2 -0.154 3.811 3.960 0.008 0.000 0.216 23 G HA3 -0.154 3.811 3.960 0.008 0.000 0.216 23 G C 1.424 176.323 174.900 -0.002 0.000 1.162 23 G CA 0.916 45.955 45.100 -0.101 0.000 0.777 23 G HN 0.499 nan 8.290 nan 0.000 0.539 24 F N 1.388 121.379 119.950 0.067 0.000 2.269 24 F HA 0.023 4.555 4.527 0.007 0.000 0.301 24 F C 2.865 178.754 175.800 0.148 0.000 1.082 24 F CA 0.330 58.373 58.000 0.072 0.000 1.360 24 F CB -0.009 38.883 39.000 -0.180 0.000 1.041 24 F HN 0.228 nan 8.300 nan 0.000 0.512 25 G N -0.390 108.578 108.800 0.279 0.000 2.501 25 G HA2 -0.194 3.770 3.960 0.008 0.000 0.220 25 G HA3 -0.194 3.770 3.960 0.008 0.000 0.220 25 G C 1.351 176.299 174.900 0.080 0.000 1.114 25 G CA 0.585 45.789 45.100 0.174 0.000 0.757 25 G HN 0.238 nan 8.290 nan 0.000 0.559 26 E N -0.604 119.600 120.200 0.007 0.000 2.489 26 E HA 0.148 4.503 4.350 0.008 0.000 0.193 26 E C -0.310 176.062 176.600 -0.379 0.000 1.057 26 E CA 0.072 56.348 56.400 -0.206 0.000 0.866 26 E CB 0.127 29.625 29.700 -0.336 0.000 0.916 26 E HN 0.549 nan 8.360 nan 0.000 0.500 27 Y N -0.322 120.022 120.300 0.073 0.000 2.773 27 Y HA 0.267 4.822 4.550 0.008 0.000 0.323 27 Y C 0.204 176.149 175.900 0.075 0.000 1.183 27 Y CA -1.408 56.736 58.100 0.072 0.000 1.144 27 Y CB 0.697 39.212 38.460 0.092 0.000 1.340 27 Y HN -0.296 nan 8.280 nan 0.000 0.531 28 D N 1.372 121.922 120.400 0.250 0.000 2.608 28 D HA 0.235 4.879 4.640 0.008 0.000 0.224 28 D C -1.139 175.240 176.300 0.133 0.000 1.123 28 D CA 0.294 54.383 54.000 0.149 0.000 1.030 28 D CB -0.235 40.630 40.800 0.108 0.000 1.093 28 D HN 0.166 nan 8.370 nan 0.000 0.497 29 M N 1.846 121.543 119.600 0.162 0.000 2.204 29 M HA 0.247 4.731 4.480 0.008 0.000 0.293 29 M C -0.652 175.796 176.300 0.248 0.000 0.994 29 M CA -0.541 54.843 55.300 0.140 0.000 0.925 29 M CB 1.978 34.585 32.600 0.011 0.000 1.577 29 M HN 0.175 nan 8.290 nan 0.000 0.439 30 E N 2.660 122.974 120.200 0.191 0.000 2.151 30 E HA 0.238 4.593 4.350 0.008 0.000 0.275 30 E C -1.630 174.933 176.600 -0.062 0.000 0.936 30 E CA -0.497 55.969 56.400 0.110 0.000 0.777 30 E CB 1.518 31.238 29.700 0.033 0.000 1.108 30 E HN 0.561 nan 8.360 nan 0.000 0.401 31 Y N 4.300 124.431 120.300 -0.280 0.000 2.537 31 Y HA 0.094 4.649 4.550 0.007 0.000 0.339 31 Y C -0.650 175.032 175.900 -0.363 0.000 1.066 31 Y CA 0.484 58.189 58.100 -0.658 0.000 1.357 31 Y CB 0.502 38.693 38.460 -0.449 0.000 1.175 31 Y HN 0.412 nan 8.280 nan 0.000 0.525 32 D N 4.979 125.043 120.400 -0.560 0.000 2.479 32 D HA 0.084 4.729 4.640 0.008 0.000 0.246 32 D C -0.361 175.715 176.300 -0.372 0.000 1.336 32 D CA -0.565 53.265 54.000 -0.283 0.000 0.967 32 D CB 0.751 41.436 40.800 -0.193 0.000 1.275 32 D HN 0.702 nan 8.370 nan 0.000 0.577 33 D N 2.146 122.430 120.400 -0.192 0.000 2.340 33 D HA -0.030 4.614 4.640 0.008 0.000 0.220 33 D C 1.213 177.564 176.300 0.085 0.000 1.039 33 D CA 0.137 54.094 54.000 -0.072 0.000 0.866 33 D CB 0.363 41.218 40.800 0.092 0.000 0.913 33 D HN 0.185 nan 8.370 nan 0.000 0.523 34 V N 0.226 120.152 119.914 0.021 0.000 2.436 34 V HA 0.181 4.306 4.120 0.008 0.000 0.240 34 V C 1.730 177.848 176.094 0.039 0.000 1.040 34 V CA 1.788 64.119 62.300 0.052 0.000 1.052 34 V CB -0.602 31.230 31.823 0.014 0.000 0.707 34 V HN 0.449 nan 8.190 nan 0.000 0.469 35 E N 1.530 121.701 120.200 -0.049 0.000 3.786 35 E HA 0.421 4.775 4.350 0.008 0.000 0.215 35 E C -2.687 173.808 176.600 -0.175 0.000 1.188 35 E CA -1.762 54.587 56.400 -0.085 0.000 1.248 35 E CB -0.057 29.607 29.700 -0.059 0.000 1.260 35 E HN 0.489 nan 8.360 nan 0.000 0.426 36 P HA 0.233 nan 4.420 nan 0.000 0.274 36 P C -0.029 177.075 177.300 -0.327 0.000 1.231 36 P CA 0.097 62.973 63.100 -0.372 0.000 0.790 36 P CB 1.591 32.947 31.700 -0.572 0.000 0.951 37 E N 0.697 120.741 120.200 -0.260 0.000 2.364 37 E HA 0.173 4.527 4.350 0.008 0.000 0.196 37 E C 0.365 176.811 176.600 -0.257 0.000 0.990 37 E CA 0.362 56.633 56.400 -0.215 0.000 0.886 37 E CB 0.240 29.865 29.700 -0.124 0.000 0.866 37 E HN 0.431 nan 8.360 nan 0.000 0.493 38 I N 1.568 121.966 120.570 -0.286 0.000 2.498 38 I HA 0.252 4.426 4.170 0.008 0.000 0.290 38 I C -0.921 174.974 176.117 -0.370 0.000 1.032 38 I CA -0.942 60.178 61.300 -0.300 0.000 1.073 38 I CB 2.517 40.384 38.000 -0.221 0.000 1.251 38 I HN -0.242 nan 8.210 nan 0.000 0.426 39 V N 7.329 126.969 119.914 -0.457 0.000 2.378 39 V HA 0.450 4.574 4.120 0.008 0.000 0.288 39 V C -0.046 175.987 176.094 -0.103 0.000 1.016 39 V CA -0.383 61.673 62.300 -0.407 0.000 0.840 39 V CB 1.707 33.099 31.823 -0.718 0.000 0.994 39 V HN 0.464 nan 8.190 nan 0.000 0.431 40 I N 3.766 124.346 120.570 0.016 0.000 2.336 40 I HA 0.439 4.613 4.170 0.008 0.000 0.292 40 I C 0.316 176.549 176.117 0.193 0.000 0.991 40 I CA 0.022 61.409 61.300 0.146 0.000 1.227 40 I CB 1.829 39.922 38.000 0.156 0.000 1.366 40 I HN 0.561 nan 8.210 nan 0.000 0.466 41 S N 7.287 123.156 115.700 0.281 0.000 2.454 41 S HA 0.678 5.153 4.470 0.008 0.000 0.306 41 S C -0.653 174.128 174.600 0.302 0.000 1.100 41 S CA -0.553 57.822 58.200 0.292 0.000 1.087 41 S CB 0.578 63.998 63.200 0.366 0.000 1.019 41 S HN 0.445 nan 8.310 nan 0.000 0.480 42 I N 4.923 125.636 120.570 0.238 0.000 2.411 42 I HA 0.654 4.829 4.170 0.008 0.000 0.284 42 I C 0.759 176.991 176.117 0.192 0.000 1.012 42 I CA -0.377 61.047 61.300 0.206 0.000 1.119 42 I CB 1.136 39.231 38.000 0.157 0.000 1.261 42 I HN 0.912 nan 8.210 nan 0.000 0.448 43 G N 4.244 113.169 108.800 0.209 0.000 2.553 43 G HA2 0.338 4.303 3.960 0.008 0.000 0.106 43 G HA3 0.338 4.303 3.960 0.008 0.000 0.106 43 G C -0.581 174.448 174.900 0.215 0.000 1.126 43 G CA 0.043 45.255 45.100 0.186 0.000 1.075 43 G HN 0.734 nan 8.290 nan 0.000 0.472 44 G N -1.205 107.714 108.800 0.198 0.000 2.971 44 G HA2 0.499 4.464 3.960 0.008 0.000 0.235 44 G HA3 0.499 4.464 3.960 0.008 0.000 0.235 44 G C 0.055 175.111 174.900 0.259 0.000 1.351 44 G CA 0.725 45.943 45.100 0.196 0.000 1.039 44 G HN 0.312 nan 8.290 nan 0.000 0.563 45 D N -0.281 120.262 120.400 0.238 0.000 2.224 45 D HA -0.051 4.594 4.640 0.008 0.000 0.205 45 D C 2.476 178.976 176.300 0.334 0.000 0.965 45 D CA 1.271 55.474 54.000 0.338 0.000 0.852 45 D CB -0.324 40.655 40.800 0.298 0.000 0.947 45 D HN 0.397 nan 8.370 nan 0.000 0.494 46 G N 0.495 109.427 108.800 0.221 0.000 2.440 46 G HA2 -0.259 3.705 3.960 0.008 0.000 0.218 46 G HA3 -0.259 3.705 3.960 0.008 0.000 0.218 46 G C 1.696 176.716 174.900 0.200 0.000 1.154 46 G CA 1.457 46.666 45.100 0.182 0.000 0.767 46 G HN 0.223 nan 8.290 nan 0.000 0.552 47 T N 0.598 115.277 114.554 0.209 0.000 2.746 47 T HA -0.106 4.249 4.350 0.008 0.000 0.267 47 T C 1.951 176.797 174.700 0.243 0.000 1.039 47 T CA 1.059 63.282 62.100 0.205 0.000 1.142 47 T CB -0.286 68.705 68.868 0.206 0.000 0.866 47 T HN 0.238 nan 8.240 nan 0.000 0.444 48 F N 1.438 121.498 119.950 0.184 0.000 2.102 48 F HA -0.054 4.477 4.527 0.007 0.000 0.298 48 F C 1.874 177.734 175.800 0.100 0.000 1.105 48 F CA 0.826 58.929 58.000 0.173 0.000 1.239 48 F CB -0.302 38.824 39.000 0.210 0.000 0.991 48 F HN -0.020 nan 8.300 nan 0.000 0.474 49 L N -0.200 121.198 121.223 0.292 0.000 2.079 49 L HA -0.207 4.138 4.340 0.008 0.000 0.210 49 L C 2.593 179.617 176.870 0.258 0.000 1.081 49 L CA 1.656 56.631 54.840 0.225 0.000 0.752 49 L CB -1.651 40.572 42.059 0.273 0.000 0.896 49 L HN 0.102 nan 8.230 nan 0.000 0.433 50 S N -0.646 115.175 115.700 0.202 0.000 2.368 50 S HA -0.141 4.334 4.470 0.008 0.000 0.224 50 S C 2.136 176.804 174.600 0.113 0.000 1.029 50 S CA 1.018 59.319 58.200 0.169 0.000 0.988 50 S CB -0.246 63.028 63.200 0.123 0.000 0.838 50 S HN 0.527 nan 8.310 nan 0.000 0.462 51 A N 1.238 124.101 122.820 0.072 0.000 1.883 51 A HA -0.129 4.195 4.320 0.008 0.000 0.217 51 A C 1.893 179.580 177.584 0.173 0.000 1.186 51 A CA 1.714 53.825 52.037 0.123 0.000 0.624 51 A CB -1.025 18.006 19.000 0.052 0.000 0.822 51 A HN 0.518 nan 8.150 nan 0.000 0.444 52 F N 0.541 120.314 119.950 -0.296 0.000 2.091 52 F HA -0.274 4.256 4.527 0.006 0.000 0.299 52 F C 2.180 177.834 175.800 -0.243 0.000 1.103 52 F CA 2.532 60.236 58.000 -0.494 0.000 1.228 52 F CB -0.657 37.865 39.000 -0.796 0.000 0.984 52 F HN 0.430 nan 8.300 nan 0.000 0.477 53 H N -0.789 118.169 119.070 -0.188 0.000 2.428 53 H HA -0.048 4.514 4.556 0.011 0.000 0.296 53 H C 2.257 177.448 175.328 -0.228 0.000 1.062 53 H CA 1.295 57.193 56.048 -0.251 0.000 1.350 53 H CB -0.199 29.541 29.762 -0.038 0.000 1.403 53 H HN 0.395 nan 8.280 nan 0.000 0.533 54 Q N -0.288 119.448 119.800 -0.106 0.000 2.152 54 Q HA -0.191 4.154 4.340 0.008 0.000 0.206 54 Q C 0.418 176.089 176.000 -0.548 0.000 0.985 54 Q CA 1.451 57.040 55.803 -0.356 0.000 0.863 54 Q CB 0.162 28.608 28.738 -0.486 0.000 0.904 54 Q HN 0.597 nan 8.270 nan 0.000 0.422 55 Y N -0.478 119.768 120.300 -0.089 0.000 2.696 55 Y HA 0.106 4.662 4.550 0.009 0.000 0.260 55 Y C 1.043 176.859 175.900 -0.140 0.000 1.165 55 Y CA -0.279 57.771 58.100 -0.082 0.000 1.189 55 Y CB 0.294 38.731 38.460 -0.039 0.000 1.180 55 Y HN 0.189 nan 8.280 nan 0.000 0.538 56 E N -0.206 119.878 120.200 -0.193 0.000 2.418 56 E HA -0.122 4.233 4.350 0.008 0.000 0.197 56 E C 0.654 177.182 176.600 -0.120 0.000 1.026 56 E CA 0.983 57.193 56.400 -0.317 0.000 0.862 56 E CB -0.008 29.374 29.700 -0.530 0.000 0.799 56 E HN 0.507 nan 8.360 nan 0.000 0.518 57 E N 1.046 121.212 120.200 -0.057 0.000 2.435 57 E HA 0.027 4.382 4.350 0.008 0.000 0.195 57 E C 0.958 177.562 176.600 0.007 0.000 1.029 57 E CA 0.211 56.598 56.400 -0.022 0.000 0.865 57 E CB 0.153 29.840 29.700 -0.022 0.000 0.833 57 E HN 0.238 nan 8.360 nan 0.000 0.510 58 R N 0.687 121.205 120.500 0.030 0.000 2.727 58 R HA 0.302 4.646 4.340 0.008 0.000 0.410 58 R C 1.428 177.756 176.300 0.047 0.000 1.101 58 R CA -0.116 56.002 56.100 0.030 0.000 1.045 58 R CB 0.323 30.635 30.300 0.021 0.000 1.380 58 R HN 0.035 nan 8.270 nan 0.000 0.587 59 L N -0.070 121.201 121.223 0.080 0.000 2.083 59 L HA -0.188 4.157 4.340 0.008 0.000 0.209 59 L C 1.368 178.371 176.870 0.221 0.000 1.083 59 L CA 1.491 56.431 54.840 0.165 0.000 0.752 59 L CB -0.086 42.058 42.059 0.141 0.000 0.899 59 L HN 0.214 nan 8.230 nan 0.000 0.433 60 D N -0.590 119.909 120.400 0.165 0.000 2.363 60 D HA -0.109 4.535 4.640 0.008 0.000 0.220 60 D C 1.520 177.844 176.300 0.041 0.000 0.994 60 D CA 0.557 54.664 54.000 0.179 0.000 0.890 60 D CB 0.295 41.170 40.800 0.126 0.000 0.906 60 D HN 0.210 nan 8.370 nan 0.000 0.530 61 E N -0.870 119.338 120.200 0.013 0.000 2.481 61 E HA 0.297 4.652 4.350 0.008 0.000 0.198 61 E C -0.107 176.433 176.600 -0.100 0.000 1.027 61 E CA 0.036 56.405 56.400 -0.051 0.000 0.900 61 E CB 1.075 30.744 29.700 -0.053 0.000 0.993 61 E HN 0.256 nan 8.360 nan 0.000 0.482 62 I N 0.641 121.154 120.570 -0.096 0.000 2.569 62 I HA 0.548 4.722 4.170 0.008 0.000 0.296 62 I C -0.708 175.310 176.117 -0.166 0.000 1.028 62 I CA -1.265 59.885 61.300 -0.251 0.000 1.082 62 I CB 1.973 39.676 38.000 -0.494 0.000 1.264 62 I HN -0.119 nan 8.210 nan 0.000 0.429 63 A N 6.057 128.746 122.820 -0.218 0.000 2.303 63 A HA 0.769 5.094 4.320 0.008 0.000 0.320 63 A C -1.093 176.364 177.584 -0.211 0.000 1.192 63 A CA -0.302 51.686 52.037 -0.081 0.000 0.821 63 A CB 0.437 19.443 19.000 0.010 0.000 1.188 63 A HN 0.519 nan 8.150 nan 0.000 0.492 64 F N 1.439 121.364 119.950 -0.042 0.000 2.397 64 F HA 0.679 5.211 4.527 0.008 0.000 0.331 64 F C 0.351 176.323 175.800 0.286 0.000 1.090 64 F CA -0.195 57.828 58.000 0.038 0.000 1.065 64 F CB 1.565 40.540 39.000 -0.041 0.000 1.184 64 F HN 0.338 nan 8.300 nan 0.000 0.499 65 I N 1.200 122.094 120.570 0.539 0.000 2.656 65 I HA 0.560 4.734 4.170 0.008 0.000 0.292 65 I C -0.292 176.211 176.117 0.643 0.000 1.144 65 I CA -0.808 60.831 61.300 0.565 0.000 1.038 65 I CB 2.289 40.485 38.000 0.327 0.000 1.244 65 I HN 0.655 nan 8.210 nan 0.000 0.420 66 G N 5.929 115.123 108.800 0.657 0.000 2.513 66 G HA2 0.790 4.755 3.960 0.008 0.000 0.317 66 G HA3 0.790 4.755 3.960 0.008 0.000 0.317 66 G C -1.028 174.177 174.900 0.508 0.000 1.277 66 G CA -0.456 45.001 45.100 0.595 0.000 0.955 66 G HN 0.454 nan 8.290 nan 0.000 0.484 67 I N 1.870 122.684 120.570 0.407 0.000 2.378 67 I HA 0.273 4.448 4.170 0.008 0.000 0.291 67 I C -0.279 176.022 176.117 0.307 0.000 0.992 67 I CA -1.063 60.441 61.300 0.340 0.000 1.154 67 I CB 1.919 40.045 38.000 0.210 0.000 1.315 67 I HN 0.748 nan 8.210 nan 0.000 0.448 68 H N 1.863 121.044 119.070 0.186 0.000 2.488 68 H HA 0.396 4.956 4.556 0.007 0.000 0.322 68 H C 0.493 175.893 175.328 0.119 0.000 1.078 68 H CA -0.714 55.421 56.048 0.145 0.000 1.260 68 H CB 1.125 30.952 29.762 0.108 0.000 1.425 68 H HN 0.623 nan 8.280 nan 0.000 0.471 69 T N 0.236 114.870 114.554 0.133 0.000 3.040 69 T HA 0.262 4.617 4.350 0.008 0.000 0.250 69 T C 1.274 176.061 174.700 0.146 0.000 1.058 69 T CA -0.063 62.085 62.100 0.081 0.000 0.988 69 T CB -0.028 68.892 68.868 0.086 0.000 0.993 69 T HN 0.754 nan 8.240 nan 0.000 0.519 70 G N 0.438 109.383 108.800 0.241 0.000 2.529 70 G HA2 0.461 4.426 3.960 0.008 0.000 0.277 70 G HA3 0.461 4.426 3.960 0.008 0.000 0.277 70 G C -0.175 174.885 174.900 0.266 0.000 1.383 70 G CA 0.052 45.367 45.100 0.359 0.000 1.050 70 G HN 0.705 nan 8.290 nan 0.000 0.526 71 H N -3.405 115.720 119.070 0.093 0.000 1.458 71 H HA -0.167 4.395 4.556 0.009 0.000 0.090 71 H C -0.146 175.197 175.328 0.025 0.000 1.014 71 H CA 0.287 56.366 56.048 0.052 0.000 1.899 71 H CB -0.823 28.973 29.762 0.055 0.000 2.256 71 H HN 0.371 nan 8.280 nan 0.000 0.960 72 L N 0.218 121.522 121.223 0.135 0.000 2.399 72 L HA 0.561 4.905 4.340 0.008 0.000 0.265 72 L C 1.122 177.921 176.870 -0.118 0.000 1.089 72 L CA 0.784 55.578 54.840 -0.076 0.000 0.802 72 L CB 1.033 43.046 42.059 -0.076 0.000 1.180 72 L HN 0.821 nan 8.230 nan 0.000 0.454 73 G N 0.532 109.117 108.800 -0.358 0.000 2.975 73 G HA2 0.343 4.308 3.960 0.008 0.000 0.299 73 G HA3 0.343 4.308 3.960 0.008 0.000 0.299 73 G C -0.053 174.620 174.900 -0.379 0.000 1.587 73 G CA -0.209 44.712 45.100 -0.299 0.000 1.052 73 G HN 0.414 nan 8.290 nan 0.000 0.545 74 F N 0.609 120.353 119.950 -0.343 0.000 2.293 74 F HA 0.139 4.670 4.527 0.008 0.000 0.297 74 F C 1.813 177.254 175.800 -0.598 0.000 1.089 74 F CA 1.119 58.815 58.000 -0.507 0.000 1.377 74 F CB 0.257 38.882 39.000 -0.624 0.000 1.051 74 F HN 0.591 nan 8.300 nan 0.000 0.511 75 Y N -1.037 119.180 120.300 -0.139 0.000 2.478 75 Y HA 0.409 4.963 4.550 0.007 0.000 0.261 75 Y C 1.263 176.953 175.900 -0.349 0.000 1.127 75 Y CA -0.269 57.548 58.100 -0.471 0.000 1.288 75 Y CB -0.251 37.585 38.460 -1.040 0.000 1.084 75 Y HN -0.165 nan 8.280 nan 0.000 0.530 76 A N 1.037 123.857 122.820 -0.001 0.000 2.444 76 A HA 0.044 4.369 4.320 0.008 0.000 0.273 76 A C 0.465 178.121 177.584 0.119 0.000 1.136 76 A CA -0.338 51.803 52.037 0.173 0.000 0.799 76 A CB -0.006 19.130 19.000 0.226 0.000 1.081 76 A HN 0.329 nan 8.150 nan 0.000 0.509 77 D N 1.416 121.931 120.400 0.191 0.000 2.350 77 D HA -0.046 4.599 4.640 0.008 0.000 0.216 77 D C -0.448 175.655 176.300 -0.328 0.000 0.968 77 D CA 1.116 55.115 54.000 -0.002 0.000 0.894 77 D CB 0.047 40.791 40.800 -0.093 0.000 0.909 77 D HN 0.681 nan 8.370 nan 0.000 0.520 78 W N 0.524 121.945 121.300 0.202 0.000 2.915 78 W HA 0.409 5.073 4.660 0.007 0.000 0.337 78 W C 0.351 176.861 176.519 -0.014 0.000 1.102 78 W CA -0.977 56.418 57.345 0.082 0.000 1.224 78 W CB 1.229 30.716 29.460 0.045 0.000 1.416 78 W HN -0.500 nan 8.180 nan 0.000 0.503 79 R N 2.164 122.706 120.500 0.069 0.000 2.528 79 R HA 0.253 4.598 4.340 0.008 0.000 0.271 79 R C -1.561 174.723 176.300 -0.027 0.000 1.056 79 R CA -1.351 54.648 56.100 -0.167 0.000 1.117 79 R CB 0.446 30.663 30.300 -0.138 0.000 1.085 79 R HN 0.135 nan 8.270 nan 0.000 0.530 80 P HA -0.189 nan 4.420 nan 0.000 0.218 80 P C 0.675 177.964 177.300 -0.018 0.000 1.148 80 P CA 1.350 64.432 63.100 -0.029 0.000 0.822 80 P CB 0.155 31.832 31.700 -0.039 0.000 0.784 81 A N -0.009 122.799 122.820 -0.020 0.000 2.067 81 A HA -0.163 4.161 4.320 0.008 0.000 0.219 81 A C 1.694 179.280 177.584 0.004 0.000 1.158 81 A CA 1.217 53.246 52.037 -0.013 0.000 0.661 81 A CB -0.856 18.134 19.000 -0.017 0.000 0.801 81 A HN 0.270 nan 8.150 nan 0.000 0.452 82 E N -0.118 120.110 120.200 0.047 0.000 2.444 82 E HA 0.317 4.672 4.350 0.008 0.000 0.191 82 E C 1.661 178.250 176.600 -0.017 0.000 1.041 82 E CA 0.246 56.702 56.400 0.094 0.000 0.883 82 E CB 0.031 29.922 29.700 0.319 0.000 1.024 82 E HN 0.563 nan 8.360 nan 0.000 0.470 83 A N 1.814 124.592 122.820 -0.069 0.000 1.940 83 A HA -0.240 4.085 4.320 0.008 0.000 0.219 83 A C 1.660 179.090 177.584 -0.258 0.000 1.176 83 A CA 1.640 53.573 52.037 -0.173 0.000 0.631 83 A CB -0.167 18.762 19.000 -0.118 0.000 0.814 83 A HN 0.089 nan 8.150 nan 0.000 0.446 84 D N -0.323 119.966 120.400 -0.185 0.000 2.117 84 D HA -0.036 4.609 4.640 0.008 0.000 0.198 84 D C 2.391 178.562 176.300 -0.216 0.000 0.982 84 D CA 2.058 55.943 54.000 -0.191 0.000 0.828 84 D CB -0.324 40.408 40.800 -0.113 0.000 0.967 84 D HN 0.548 nan 8.370 nan 0.000 0.464 85 K N 0.979 121.271 120.400 -0.180 0.000 2.097 85 K HA -0.087 4.238 4.320 0.008 0.000 0.206 85 K C 2.039 178.415 176.600 -0.374 0.000 1.049 85 K CA 1.039 57.223 56.287 -0.171 0.000 0.933 85 K CB -1.113 31.369 32.500 -0.031 0.000 0.717 85 K HN 0.101 nan 8.250 nan 0.000 0.442 86 L N 0.683 121.536 121.223 -0.616 0.000 2.017 86 L HA -0.067 4.277 4.340 0.008 0.000 0.208 86 L C 2.484 178.926 176.870 -0.713 0.000 1.073 86 L CA 1.549 55.787 54.840 -1.004 0.000 0.745 86 L CB -0.427 40.892 42.059 -1.235 0.000 0.894 86 L HN 0.192 nan 8.230 nan 0.000 0.432 87 V N 0.137 119.694 119.914 -0.594 0.000 2.252 87 V HA -0.382 3.742 4.120 0.008 0.000 0.249 87 V C 2.666 178.479 176.094 -0.469 0.000 1.056 87 V CA 2.334 64.235 62.300 -0.664 0.000 1.022 87 V CB -0.773 30.579 31.823 -0.784 0.000 0.641 87 V HN 0.560 nan 8.190 nan 0.000 0.445 88 K N -0.181 119.994 120.400 -0.374 0.000 1.991 88 K HA -0.189 4.135 4.320 0.008 0.000 0.212 88 K C 2.186 178.615 176.600 -0.285 0.000 1.049 88 K CA 1.868 57.974 56.287 -0.301 0.000 0.932 88 K CB -0.344 32.084 32.500 -0.120 0.000 0.717 88 K HN 0.356 nan 8.250 nan 0.000 0.441 89 L N 0.763 121.829 121.223 -0.262 0.000 2.042 89 L HA -0.218 4.127 4.340 0.008 0.000 0.210 89 L C 2.552 179.446 176.870 0.039 0.000 1.076 89 L CA 0.711 55.478 54.840 -0.123 0.000 0.749 89 L CB -0.420 41.475 42.059 -0.273 0.000 0.893 89 L HN 0.308 nan 8.230 nan 0.000 0.432 90 L N -0.199 120.911 121.223 -0.189 0.000 2.093 90 L HA -0.105 4.240 4.340 0.008 0.000 0.208 90 L C 2.608 179.505 176.870 0.044 0.000 1.085 90 L CA 1.916 56.794 54.840 0.062 0.000 0.755 90 L CB -0.716 41.302 42.059 -0.069 0.000 0.904 90 L HN 0.145 nan 8.230 nan 0.000 0.435 91 A N -0.631 122.093 122.820 -0.160 0.000 1.902 91 A HA -0.228 4.097 4.320 0.008 0.000 0.217 91 A C 2.132 179.625 177.584 -0.152 0.000 1.181 91 A CA 1.853 53.704 52.037 -0.311 0.000 0.623 91 A CB -0.489 17.820 19.000 -1.151 0.000 0.818 91 A HN 0.421 nan 8.150 nan 0.000 0.443 92 K N -0.717 119.621 120.400 -0.104 0.000 2.522 92 K HA 0.272 4.597 4.320 0.008 0.000 0.194 92 K C 0.885 177.533 176.600 0.080 0.000 1.026 92 K CA 0.594 56.887 56.287 0.010 0.000 1.119 92 K CB -0.301 32.213 32.500 0.024 0.000 0.856 92 K HN 0.653 nan 8.250 nan 0.000 0.513 93 G N 1.632 110.527 108.800 0.159 0.000 2.305 93 G HA2 -0.317 3.647 3.960 0.008 0.000 0.287 93 G HA3 -0.317 3.647 3.960 0.008 0.000 0.287 93 G C -0.370 174.569 174.900 0.065 0.000 1.036 93 G CA 0.072 45.267 45.100 0.158 0.000 0.887 93 G HN 0.457 nan 8.290 nan 0.000 0.505 94 E N -0.206 120.192 120.200 0.330 0.000 2.201 94 E HA 0.501 4.855 4.350 0.008 0.000 0.272 94 E C -0.124 176.638 176.600 0.270 0.000 1.228 94 E CA -0.619 55.936 56.400 0.258 0.000 1.305 94 E CB 0.034 29.910 29.700 0.294 0.000 1.381 94 E HN 0.731 nan 8.360 nan 0.000 0.475 95 Y N -3.340 116.875 120.300 -0.142 0.000 2.565 95 Y HA 0.530 5.085 4.550 0.008 0.000 0.330 95 Y C -0.773 175.000 175.900 -0.212 0.000 1.150 95 Y CA -1.343 56.519 58.100 -0.397 0.000 1.055 95 Y CB 0.184 38.023 38.460 -1.035 0.000 1.337 95 Y HN -0.025 nan 8.280 nan 0.000 0.457 96 Q N 2.206 121.974 119.800 -0.054 0.000 2.257 96 Q HA 0.665 5.010 4.340 0.008 0.000 0.262 96 Q C -1.286 174.772 176.000 0.097 0.000 0.997 96 Q CA -1.251 54.540 55.803 -0.020 0.000 0.873 96 Q CB 1.683 30.424 28.738 0.005 0.000 1.312 96 Q HN 0.716 nan 8.270 nan 0.000 0.450 97 K N 0.312 120.774 120.400 0.104 0.000 2.156 97 K HA 0.685 5.009 4.320 0.008 0.000 0.271 97 K C -1.008 175.701 176.600 0.182 0.000 0.995 97 K CA -0.665 55.726 56.287 0.173 0.000 0.890 97 K CB 2.015 34.602 32.500 0.145 0.000 1.073 97 K HN 0.452 nan 8.250 nan 0.000 0.454 98 V N 2.066 122.120 119.914 0.234 0.000 2.495 98 V HA 0.259 4.384 4.120 0.008 0.000 0.298 98 V C -0.559 175.715 176.094 0.300 0.000 1.031 98 V CA -0.712 61.726 62.300 0.230 0.000 0.871 98 V CB 1.953 33.869 31.823 0.155 0.000 0.988 98 V HN 0.757 nan 8.190 nan 0.000 0.432 99 S N 3.947 119.822 115.700 0.293 0.000 2.475 99 S HA 0.748 5.223 4.470 0.008 0.000 0.298 99 S C -1.249 173.591 174.600 0.399 0.000 1.119 99 S CA -0.453 57.894 58.200 0.244 0.000 1.085 99 S CB 0.986 64.296 63.200 0.184 0.000 1.028 99 S HN 0.515 nan 8.310 nan 0.000 0.489 100 Y N 1.721 122.081 120.300 0.100 0.000 2.468 100 Y HA 0.489 5.043 4.550 0.007 0.000 0.342 100 Y C -2.447 173.433 175.900 -0.034 0.000 1.021 100 Y CA -2.978 55.149 58.100 0.045 0.000 1.079 100 Y CB 0.723 39.281 38.460 0.163 0.000 1.226 100 Y HN 0.398 nan 8.280 nan 0.000 0.460 101 P HA 0.244 nan 4.420 nan 0.000 0.269 101 P C -0.768 176.526 177.300 -0.010 0.000 1.215 101 P CA 0.128 63.224 63.100 -0.007 0.000 0.780 101 P CB 0.742 32.403 31.700 -0.065 0.000 0.898 102 L N 1.204 122.422 121.223 -0.008 0.000 2.279 102 L HA 0.610 4.955 4.340 0.008 0.000 0.262 102 L C -0.478 176.401 176.870 0.016 0.000 1.019 102 L CA -1.196 53.645 54.840 0.001 0.000 0.823 102 L CB 1.469 43.557 42.059 0.047 0.000 1.358 102 L HN 0.173 nan 8.230 nan 0.000 0.432 103 L N 1.845 123.092 121.223 0.041 0.000 2.313 103 L HA 0.434 4.779 4.340 0.008 0.000 0.283 103 L C -0.387 176.553 176.870 0.115 0.000 1.013 103 L CA -0.106 54.770 54.840 0.059 0.000 0.816 103 L CB 1.202 43.284 42.059 0.038 0.000 1.236 103 L HN 0.444 nan 8.230 nan 0.000 0.419 104 K N 3.487 123.951 120.400 0.107 0.000 2.248 104 K HA 0.463 4.787 4.320 0.008 0.000 0.281 104 K C -1.029 175.658 176.600 0.146 0.000 1.054 104 K CA -0.293 56.061 56.287 0.112 0.000 0.903 104 K CB 0.712 33.247 32.500 0.058 0.000 1.077 104 K HN 0.738 nan 8.250 nan 0.000 0.474 105 T N 2.996 117.649 114.554 0.164 0.000 2.779 105 T HA 0.256 4.611 4.350 0.008 0.000 0.280 105 T C -0.795 173.912 174.700 0.013 0.000 0.987 105 T CA -0.528 61.627 62.100 0.092 0.000 0.966 105 T CB 1.508 70.501 68.868 0.209 0.000 0.933 105 T HN 0.482 nan 8.240 nan 0.000 0.442 106 T N 2.877 117.347 114.554 -0.139 0.000 2.786 106 T HA 0.489 4.844 4.350 0.008 0.000 0.283 106 T C -0.194 174.365 174.700 -0.236 0.000 0.992 106 T CA -0.568 61.441 62.100 -0.153 0.000 0.954 106 T CB 1.069 69.850 68.868 -0.145 0.000 0.934 106 T HN 0.335 nan 8.240 nan 0.000 0.440 107 V N 4.033 123.812 119.914 -0.225 0.000 2.370 107 V HA 0.454 4.578 4.120 0.008 0.000 0.283 107 V C 0.133 175.897 176.094 -0.550 0.000 1.023 107 V CA -0.809 61.251 62.300 -0.399 0.000 0.857 107 V CB 1.377 32.942 31.823 -0.431 0.000 0.985 107 V HN 0.678 nan 8.190 nan 0.000 0.443 108 K N 3.888 123.975 120.400 -0.522 0.000 2.235 108 K HA 0.608 4.933 4.320 0.008 0.000 0.266 108 K C -1.220 175.089 176.600 -0.485 0.000 0.980 108 K CA -0.356 55.687 56.287 -0.407 0.000 0.849 108 K CB 1.039 33.412 32.500 -0.211 0.000 1.098 108 K HN 0.569 nan 8.250 nan 0.000 0.445 116 A N 1.774 124.620 122.820 0.043 0.000 2.318 116 A HA 0.767 5.092 4.320 0.008 0.000 0.324 116 A C -0.199 177.200 177.584 -0.308 0.000 1.170 116 A CA -0.497 51.487 52.037 -0.089 0.000 0.810 116 A CB 1.099 20.162 19.000 0.106 0.000 1.198 116 A HN 0.447 nan 8.150 nan 0.000 0.484 117 T N -0.158 114.132 114.554 -0.439 0.000 2.829 117 T HA 0.757 5.112 4.350 0.008 0.000 0.280 117 T C -0.872 173.488 174.700 -0.568 0.000 0.999 117 T CA -0.404 61.476 62.100 -0.367 0.000 0.983 117 T CB 0.688 69.459 68.868 -0.162 0.000 0.968 117 T HN 0.432 nan 8.240 nan 0.000 0.446 118 Y N 1.007 121.332 120.300 0.040 0.000 2.570 118 Y HA 0.752 5.309 4.550 0.011 0.000 0.345 118 Y C -0.665 175.302 175.900 0.112 0.000 1.014 118 Y CA -1.610 56.540 58.100 0.084 0.000 1.063 118 Y CB 1.790 40.306 38.460 0.094 0.000 1.272 118 Y HN 0.580 nan 8.280 nan 0.000 0.477 119 L N 2.006 123.429 121.223 0.333 0.000 2.356 119 L HA 0.858 5.202 4.340 0.008 0.000 0.277 119 L C -0.660 176.467 176.870 0.428 0.000 0.996 119 L CA -0.669 54.351 54.840 0.301 0.000 0.822 119 L CB 1.424 43.621 42.059 0.231 0.000 1.256 119 L HN 0.779 nan 8.230 nan 0.000 0.413 120 A N 3.442 126.449 122.820 0.311 0.000 2.342 120 A HA 0.580 4.905 4.320 0.008 0.000 0.323 120 A C 0.114 177.721 177.584 0.038 0.000 1.125 120 A CA -0.404 51.788 52.037 0.259 0.000 0.785 120 A CB 1.191 20.295 19.000 0.173 0.000 1.221 120 A HN 0.754 nan 8.150 nan 0.000 0.463 121 L N 1.740 122.855 121.223 -0.180 0.000 2.253 121 L HA 0.173 4.517 4.340 0.008 0.000 0.205 121 L C 1.258 178.061 176.870 -0.112 0.000 1.078 121 L CA 1.787 56.361 54.840 -0.443 0.000 0.805 121 L CB -0.473 40.986 42.059 -1.000 0.000 0.963 121 L HN 0.736 nan 8.230 nan 0.000 0.459 122 N N -0.434 118.269 118.700 0.004 0.000 2.418 122 N HA 0.089 4.833 4.740 0.008 0.000 0.199 122 N C -0.045 175.487 175.510 0.036 0.000 1.044 122 N CA 1.030 54.126 53.050 0.076 0.000 0.943 122 N CB 0.353 38.921 38.487 0.135 0.000 1.154 122 N HN 0.496 nan 8.380 nan 0.000 0.467 123 E N -1.215 119.015 120.200 0.051 0.000 2.422 123 E HA 0.274 4.629 4.350 0.008 0.000 0.280 123 E C -1.507 175.105 176.600 0.021 0.000 1.091 123 E CA -0.637 55.763 56.400 -0.001 0.000 0.849 123 E CB 1.159 30.847 29.700 -0.021 0.000 1.353 123 E HN -0.084 nan 8.360 nan 0.000 0.449 124 S N 0.026 115.698 115.700 -0.046 0.000 2.500 124 S HA 0.728 5.203 4.470 0.008 0.000 0.301 124 S C -0.838 173.718 174.600 -0.073 0.000 1.092 124 S CA 0.176 58.380 58.200 0.006 0.000 1.030 124 S CB 1.037 64.337 63.200 0.166 0.000 1.031 124 S HN 0.743 nan 8.310 nan 0.000 0.483 125 T N 0.620 115.156 114.554 -0.031 0.000 2.924 125 T HA 0.815 5.169 4.350 0.008 0.000 0.291 125 T C -1.027 173.650 174.700 -0.037 0.000 1.045 125 T CA -0.677 61.367 62.100 -0.094 0.000 1.015 125 T CB 1.337 70.125 68.868 -0.133 0.000 1.103 125 T HN 0.460 nan 8.240 nan 0.000 0.496 126 V N 1.990 121.845 119.914 -0.099 0.000 2.638 126 V HA 0.645 4.770 4.120 0.008 0.000 0.306 126 V C -0.406 175.506 176.094 -0.304 0.000 1.052 126 V CA -0.858 61.396 62.300 -0.077 0.000 0.885 126 V CB 1.713 33.533 31.823 -0.004 0.000 0.999 126 V HN 1.010 nan 8.190 nan 0.000 0.424 127 K N 1.436 121.741 120.400 -0.159 0.000 2.409 127 K HA 0.673 4.997 4.320 0.008 0.000 0.252 127 K C -0.175 176.524 176.600 0.165 0.000 1.036 127 K CA -0.741 55.383 56.287 -0.271 0.000 0.871 127 K CB 2.102 34.533 32.500 -0.114 0.000 1.374 127 K HN 0.759 nan 8.250 nan 0.000 0.459 128 S N -0.297 115.543 115.700 0.234 0.000 2.573 128 S HA -0.020 4.455 4.470 0.008 0.000 0.277 128 S C 0.621 175.298 174.600 0.129 0.000 1.346 128 S CA -0.331 58.032 58.200 0.271 0.000 1.034 128 S CB 0.620 63.961 63.200 0.236 0.000 0.879 128 S HN 0.578 nan 8.310 nan 0.000 0.528 129 S N 1.549 117.280 115.700 0.051 0.000 2.845 129 S HA 0.246 4.720 4.470 0.008 0.000 0.246 129 S C 1.505 176.121 174.600 0.027 0.000 0.987 129 S CA 0.219 58.435 58.200 0.027 0.000 1.012 129 S CB -1.493 61.701 63.200 -0.010 0.000 0.793 129 S HN 1.777 nan 8.310 nan 0.000 0.544 130 G N 0.347 109.175 108.800 0.048 0.000 2.376 130 G HA2 -0.126 3.839 3.960 0.008 0.000 0.208 130 G HA3 -0.126 3.839 3.960 0.008 0.000 0.208 130 G C 0.500 175.427 174.900 0.046 0.000 1.032 130 G CA -0.219 44.907 45.100 0.044 0.000 0.641 130 G HN 0.953 nan 8.290 nan 0.000 0.503 131 G N 1.598 110.419 108.800 0.035 0.000 2.593 131 G HA2 0.451 4.416 3.960 0.008 0.000 0.279 131 G HA3 0.451 4.416 3.960 0.008 0.000 0.279 131 G C -1.497 173.444 174.900 0.070 0.000 1.329 131 G CA 0.231 45.352 45.100 0.035 0.000 1.036 131 G HN 0.439 nan 8.290 nan 0.000 0.555 132 P HA -0.021 nan 4.420 nan 0.000 0.261 132 P C -0.675 176.723 177.300 0.163 0.000 1.173 132 P CA 0.124 63.277 63.100 0.087 0.000 0.760 132 P CB 0.272 31.990 31.700 0.030 0.000 0.783 133 F N 5.032 125.024 119.950 0.071 0.000 2.471 133 F HA 0.217 4.747 4.527 0.005 0.000 0.365 133 F C -0.230 175.646 175.800 0.127 0.000 1.095 133 F CA 0.204 58.290 58.000 0.144 0.000 1.174 133 F CB 0.417 39.550 39.000 0.221 0.000 1.105 133 F HN 0.021 nan 8.300 nan 0.000 0.535 134 V N 7.253 126.965 119.914 -0.337 0.000 2.569 134 V HA 0.569 4.693 4.120 0.008 0.000 0.301 134 V C -0.861 175.014 176.094 -0.366 0.000 1.044 134 V CA -0.813 61.305 62.300 -0.304 0.000 0.874 134 V CB 1.557 33.278 31.823 -0.170 0.000 1.002 134 V HN 0.667 nan 8.190 nan 0.000 0.424 135 V N 0.090 119.816 119.914 -0.314 0.000 3.007 135 V HA 0.734 4.858 4.120 0.008 0.000 0.311 135 V C -1.102 174.969 176.094 -0.038 0.000 1.120 135 V CA -0.760 61.423 62.300 -0.194 0.000 0.980 135 V CB 2.473 34.123 31.823 -0.288 0.000 1.033 135 V HN 0.641 nan 8.190 nan 0.000 0.429 136 D N 2.068 122.451 120.400 -0.028 0.000 2.264 136 D HA 0.527 5.172 4.640 0.008 0.000 0.250 136 D C -0.405 175.884 176.300 -0.019 0.000 1.113 136 D CA 0.078 54.081 54.000 0.006 0.000 0.871 136 D CB 2.031 42.838 40.800 0.012 0.000 1.167 136 D HN 0.540 nan 8.370 nan 0.000 0.447 137 V N 3.099 123.040 119.914 0.046 0.000 2.350 137 V HA 0.276 4.401 4.120 0.008 0.000 0.276 137 V C 0.223 176.332 176.094 0.025 0.000 1.028 137 V CA -0.673 61.660 62.300 0.056 0.000 0.860 137 V CB 1.677 33.612 31.823 0.187 0.000 0.990 137 V HN 0.225 nan 8.190 nan 0.000 0.453 138 V N 6.889 126.749 119.914 -0.089 0.000 2.444 138 V HA 0.516 4.640 4.120 0.008 0.000 0.294 138 V C -0.258 175.771 176.094 -0.109 0.000 1.022 138 V CA -0.377 61.833 62.300 -0.151 0.000 0.850 138 V CB 1.848 33.487 31.823 -0.307 0.000 0.992 138 V HN 0.700 nan 8.190 nan 0.000 0.426 139 I N 5.071 125.610 120.570 -0.051 0.000 2.355 139 I HA 0.441 4.615 4.170 0.008 0.000 0.288 139 I C 0.125 176.193 176.117 -0.082 0.000 0.999 139 I CA -0.587 60.657 61.300 -0.093 0.000 1.163 139 I CB 1.270 39.241 38.000 -0.048 0.000 1.316 139 I HN 0.631 nan 8.210 nan 0.000 0.454 140 N N 5.413 124.034 118.700 -0.132 0.000 2.705 140 N HA -0.221 4.524 4.740 0.008 0.000 0.255 140 N C -0.151 175.321 175.510 -0.064 0.000 1.008 140 N CA 1.165 54.139 53.050 -0.126 0.000 0.742 140 N CB -0.869 37.497 38.487 -0.201 0.000 0.906 140 N HN 0.784 nan 8.380 nan 0.000 0.541 141 D N -2.437 117.930 120.400 -0.055 0.000 2.978 141 D HA -0.221 4.424 4.640 0.008 0.000 0.205 141 D C 0.195 176.526 176.300 0.053 0.000 1.093 141 D CA 1.126 55.117 54.000 -0.014 0.000 1.006 141 D CB -1.191 39.608 40.800 -0.000 0.000 1.116 141 D HN 0.630 nan 8.370 nan 0.000 0.419 142 I N 1.482 122.085 120.570 0.055 0.000 2.331 142 I HA 0.092 4.267 4.170 0.008 0.000 0.292 142 I C 0.906 177.124 176.117 0.168 0.000 0.998 142 I CA -0.514 60.869 61.300 0.138 0.000 1.267 142 I CB 0.909 38.982 38.000 0.122 0.000 1.386 142 I HN -0.089 nan 8.210 nan 0.000 0.476 143 H N 5.989 125.109 119.070 0.085 0.000 2.899 143 H HA -0.016 4.545 4.556 0.008 0.000 0.303 143 H C 0.130 175.555 175.328 0.161 0.000 1.042 143 H CA 0.410 56.519 56.048 0.102 0.000 1.479 143 H CB 1.398 31.192 29.762 0.054 0.000 1.493 143 H HN 0.615 nan 8.280 nan 0.000 0.534 144 F N 2.545 122.553 119.950 0.096 0.000 2.419 144 F HA 0.070 4.601 4.527 0.007 0.000 0.283 144 F C 0.487 176.349 175.800 0.102 0.000 1.044 144 F CA 0.248 58.306 58.000 0.097 0.000 1.376 144 F CB 0.890 39.947 39.000 0.094 0.000 1.131 144 F HN 0.687 nan 8.300 nan 0.000 0.585 145 E N -0.266 119.995 120.200 0.103 0.000 2.396 145 E HA 0.240 4.594 4.350 0.008 0.000 0.280 145 E C -1.298 175.370 176.600 0.113 0.000 1.065 145 E CA -1.053 55.362 56.400 0.026 0.000 0.831 145 E CB 1.260 30.974 29.700 0.024 0.000 1.272 145 E HN 0.094 nan 8.360 nan 0.000 0.443 146 R N 2.113 122.658 120.500 0.075 0.000 2.215 146 R HA 0.336 4.681 4.340 0.008 0.000 0.336 146 R C -1.457 174.884 176.300 0.068 0.000 0.996 146 R CA -0.540 55.597 56.100 0.062 0.000 0.847 146 R CB 0.511 30.816 30.300 0.010 0.000 1.127 146 R HN 0.529 nan 8.270 nan 0.000 0.465 147 F N 4.501 124.444 119.950 -0.012 0.000 2.424 147 F HA 0.380 4.910 4.527 0.004 0.000 0.356 147 F C -0.399 175.381 175.800 -0.034 0.000 1.110 147 F CA -0.240 57.773 58.000 0.021 0.000 1.161 147 F CB 0.647 39.710 39.000 0.104 0.000 1.115 147 F HN 0.422 nan 8.300 nan 0.000 0.507 148 R N 4.597 124.671 120.500 -0.709 0.000 2.480 148 R HA 0.778 5.123 4.340 0.008 0.000 0.306 148 R C -0.217 175.659 176.300 -0.706 0.000 0.958 148 R CA -0.728 55.058 56.100 -0.525 0.000 0.861 148 R CB 1.725 31.729 30.300 -0.495 0.000 1.171 148 R HN 0.934 nan 8.270 nan 0.000 0.445 149 G N 1.144 109.811 108.800 -0.221 0.000 2.399 149 G HA2 -0.067 3.897 3.960 0.008 0.000 0.256 149 G HA3 -0.067 3.897 3.960 0.008 0.000 0.256 149 G C -0.755 174.312 174.900 0.278 0.000 1.236 149 G CA -0.501 44.577 45.100 -0.037 0.000 0.914 149 G HN 0.423 nan 8.290 nan 0.000 0.482 150 D N 0.034 120.590 120.400 0.261 0.000 2.240 150 D HA 0.435 5.080 4.640 0.008 0.000 0.206 150 D C 1.199 177.445 176.300 -0.090 0.000 0.963 150 D CA 1.933 56.010 54.000 0.128 0.000 0.863 150 D CB 0.764 41.614 40.800 0.084 0.000 0.973 150 D HN 1.055 nan 8.370 nan 0.000 0.501 151 G N -1.035 107.719 108.800 -0.076 0.000 2.324 151 G HA2 0.416 4.381 3.960 0.008 0.000 0.293 151 G HA3 0.416 4.381 3.960 0.008 0.000 0.293 151 G C -2.004 172.634 174.900 -0.436 0.000 1.297 151 G CA -0.888 43.836 45.100 -0.626 0.000 0.853 151 G HN 0.033 nan 8.290 nan 0.000 0.535 152 L N -0.773 120.162 121.223 -0.480 0.000 2.393 152 L HA 0.754 5.098 4.340 0.008 0.000 0.260 152 L C -0.623 176.038 176.870 -0.348 0.000 1.002 152 L CA -0.925 53.665 54.840 -0.418 0.000 0.818 152 L CB 2.526 44.357 42.059 -0.380 0.000 1.369 152 L HN 0.803 nan 8.230 nan 0.000 0.412 153 C N 3.205 122.292 119.300 -0.356 0.000 2.396 153 C HA 0.784 5.248 4.460 0.008 0.000 0.321 153 C C -0.511 174.268 174.990 -0.353 0.000 1.233 153 C CA -0.535 58.256 59.018 -0.378 0.000 1.440 153 C CB 1.200 28.647 27.740 -0.488 0.000 2.110 153 C HN 0.807 nan 8.230 nan 0.000 0.473 154 M N 5.419 124.757 119.600 -0.437 0.000 2.181 154 M HA 0.569 5.054 4.480 0.008 0.000 0.323 154 M C -0.308 175.806 176.300 -0.310 0.000 1.004 154 M CA 0.395 55.406 55.300 -0.483 0.000 0.941 154 M CB 1.466 33.456 32.600 -1.017 0.000 1.579 154 M HN 0.755 nan 8.290 nan 0.000 0.427 155 S N 2.487 118.066 115.700 -0.200 0.000 2.532 155 S HA 0.820 5.294 4.470 0.008 0.000 0.301 155 S C -0.219 174.319 174.600 -0.102 0.000 1.083 155 S CA -0.491 57.634 58.200 -0.124 0.000 1.025 155 S CB 0.954 64.092 63.200 -0.103 0.000 1.056 155 S HN 0.851 nan 8.310 nan 0.000 0.494 156 T N 2.469 116.976 114.554 -0.078 0.000 2.754 156 T HA 0.408 4.762 4.350 0.008 0.000 0.286 156 T C -1.985 172.644 174.700 -0.119 0.000 0.997 156 T CA -1.272 60.777 62.100 -0.084 0.000 0.982 156 T CB 0.172 69.004 68.868 -0.060 0.000 1.027 156 T HN 0.359 nan 8.240 nan 0.000 0.529 157 P HA -0.118 nan 4.420 nan 0.000 0.215 157 P C 2.023 179.140 177.300 -0.304 0.000 1.157 157 P CA 1.660 64.592 63.100 -0.279 0.000 0.868 157 P CB -0.215 31.243 31.700 -0.402 0.000 0.788 158 S N -0.955 114.591 115.700 -0.258 0.000 2.402 158 S HA -0.058 4.417 4.470 0.008 0.000 0.229 158 S C 2.283 176.853 174.600 -0.050 0.000 1.021 158 S CA 1.282 59.417 58.200 -0.107 0.000 0.974 158 S CB -1.941 61.387 63.200 0.213 0.000 0.800 158 S HN 0.209 nan 8.310 nan 0.000 0.484 159 G N 1.829 110.619 108.800 -0.016 0.000 2.559 159 G HA2 -0.084 3.880 3.960 0.008 0.000 0.216 159 G HA3 -0.084 3.880 3.960 0.008 0.000 0.216 159 G C 1.535 176.393 174.900 -0.069 0.000 1.126 159 G CA 1.182 46.273 45.100 -0.015 0.000 0.778 159 G HN 0.725 nan 8.290 nan 0.000 0.543 160 T N -0.787 113.709 114.554 -0.096 0.000 2.929 160 T HA -0.160 4.195 4.350 0.008 0.000 0.271 160 T C 2.277 176.914 174.700 -0.106 0.000 1.085 160 T CA 1.920 63.969 62.100 -0.085 0.000 1.125 160 T CB -0.687 68.139 68.868 -0.069 0.000 0.874 160 T HN 0.327 nan 8.240 nan 0.000 0.494 161 T N -1.165 113.276 114.554 -0.187 0.000 3.113 161 T HA 0.600 4.955 4.350 0.008 0.000 0.256 161 T C 1.280 175.920 174.700 -0.101 0.000 1.131 161 T CA 0.161 62.113 62.100 -0.247 0.000 1.074 161 T CB -0.194 68.264 68.868 -0.684 0.000 0.944 161 T HN 0.607 nan 8.240 nan 0.000 0.516 162 A N 0.668 123.445 122.820 -0.073 0.000 3.711 162 A HA 0.544 4.869 4.320 0.008 0.000 0.185 162 A C 1.418 179.063 177.584 0.102 0.000 1.697 162 A CA -0.358 51.691 52.037 0.020 0.000 1.787 162 A CB -1.106 17.913 19.000 0.031 0.000 1.545 162 A HN 0.123 nan 8.150 nan 0.000 0.553 163 Y N 1.286 121.576 120.300 -0.015 0.000 2.102 163 Y HA -0.297 4.255 4.550 0.004 0.000 0.280 163 Y C 2.387 178.266 175.900 -0.035 0.000 1.178 163 Y CA 2.254 60.343 58.100 -0.017 0.000 1.146 163 Y CB -1.087 37.360 38.460 -0.021 0.000 0.968 163 Y HN 0.753 nan 8.280 nan 0.000 0.504 164 N N 0.224 118.981 118.700 0.096 0.000 2.069 164 N HA -0.302 4.442 4.740 0.008 0.000 0.196 164 N C 2.027 177.533 175.510 -0.007 0.000 1.024 164 N CA 2.406 55.446 53.050 -0.018 0.000 0.869 164 N CB -0.429 38.027 38.487 -0.051 0.000 1.035 164 N HN 0.408 nan 8.380 nan 0.000 0.434 165 K N -0.325 120.069 120.400 -0.009 0.000 2.057 165 K HA -0.054 4.271 4.320 0.008 0.000 0.207 165 K C 1.856 178.450 176.600 -0.009 0.000 1.049 165 K CA 1.625 57.880 56.287 -0.054 0.000 0.931 165 K CB -0.169 32.254 32.500 -0.128 0.000 0.714 165 K HN 0.149 nan 8.250 nan 0.000 0.440 166 S N 0.945 116.681 115.700 0.060 0.000 2.419 166 S HA -0.059 4.415 4.470 0.008 0.000 0.233 166 S C 1.496 176.148 174.600 0.086 0.000 1.016 166 S CA 0.903 59.156 58.200 0.088 0.000 0.974 166 S CB -0.070 63.216 63.200 0.144 0.000 0.786 166 S HN 0.292 nan 8.310 nan 0.000 0.492 167 L N 0.491 121.757 121.223 0.072 0.000 2.611 167 L HA 0.267 4.611 4.340 0.008 0.000 0.229 167 L C 1.569 178.443 176.870 0.007 0.000 1.137 167 L CA 0.295 55.154 54.840 0.031 0.000 0.901 167 L CB -0.246 41.793 42.059 -0.034 0.000 1.098 167 L HN 0.468 nan 8.230 nan 0.000 0.456 168 G N -0.270 108.529 108.800 -0.002 0.000 2.157 168 G HA2 -0.212 3.753 3.960 0.008 0.000 0.239 168 G HA3 -0.212 3.753 3.960 0.008 0.000 0.239 168 G C 0.576 175.460 174.900 -0.027 0.000 0.982 168 G CA -0.257 44.836 45.100 -0.013 0.000 0.650 168 G HN 0.497 nan 8.290 nan 0.000 0.527 169 G N 0.080 108.858 108.800 -0.037 0.000 2.594 169 G HA2 0.657 4.621 3.960 0.008 0.000 0.243 169 G HA3 0.657 4.621 3.960 0.008 0.000 0.243 169 G C 0.651 175.522 174.900 -0.048 0.000 1.229 169 G CA 0.631 45.703 45.100 -0.047 0.000 0.843 169 G HN 1.576 nan 8.290 nan 0.000 0.578 170 A N 0.380 123.175 122.820 -0.042 0.000 2.371 170 A HA 0.539 4.864 4.320 0.008 0.000 0.257 170 A C 0.397 177.980 177.584 -0.003 0.000 1.089 170 A CA -0.398 51.626 52.037 -0.022 0.000 0.794 170 A CB 0.253 19.242 19.000 -0.017 0.000 1.029 170 A HN 0.635 nan 8.150 nan 0.000 0.488 171 L N 2.420 123.675 121.223 0.054 0.000 2.290 171 L HA 0.373 4.717 4.340 0.008 0.000 0.284 171 L C -0.104 176.900 176.870 0.223 0.000 1.078 171 L CA 0.241 55.164 54.840 0.138 0.000 0.815 171 L CB 0.532 42.730 42.059 0.232 0.000 1.162 171 L HN 0.691 nan 8.230 nan 0.000 0.435 172 M N 2.760 122.405 119.600 0.073 0.000 2.311 172 M HA 0.355 4.840 4.480 0.008 0.000 0.325 172 M C -0.221 175.866 176.300 -0.355 0.000 1.061 172 M CA -0.676 54.612 55.300 -0.021 0.000 0.957 172 M CB 1.970 34.508 32.600 -0.103 0.000 1.646 172 M HN 0.448 nan 8.290 nan 0.000 0.434 173 H N 5.005 123.806 119.070 -0.447 0.000 2.964 173 H HA 0.091 4.652 4.556 0.008 0.000 0.328 173 H C -1.817 172.993 175.328 -0.863 0.000 1.030 173 H CA -0.579 54.902 56.048 -0.944 0.000 1.445 173 H CB 1.152 30.616 29.762 -0.496 0.000 1.449 173 H HN 0.392 nan 8.280 nan 0.000 0.581 174 P HA -0.092 nan 4.420 nan 0.000 0.239 174 P C 1.189 178.095 177.300 -0.657 0.000 1.184 174 P CA 0.686 63.071 63.100 -1.191 0.000 0.760 174 P CB -0.027 30.479 31.700 -1.990 0.000 0.884 175 S N -1.039 114.479 115.700 -0.303 0.000 2.481 175 S HA -0.007 4.468 4.470 0.008 0.000 0.231 175 S C 0.898 175.466 174.600 -0.053 0.000 0.996 175 S CA 0.081 58.264 58.200 -0.027 0.000 0.942 175 S CB -1.058 62.236 63.200 0.157 0.000 0.768 175 S HN 0.071 nan 8.310 nan 0.000 0.520 176 I N 2.551 123.061 120.570 -0.101 0.000 2.379 176 I HA 0.170 4.344 4.170 0.008 0.000 0.290 176 I C 0.023 176.071 176.117 -0.115 0.000 1.063 176 I CA -0.127 61.119 61.300 -0.091 0.000 1.351 176 I CB 0.688 38.636 38.000 -0.086 0.000 1.410 176 I HN 0.171 nan 8.210 nan 0.000 0.505 177 E N 6.851 127.001 120.200 -0.083 0.000 1.865 177 E HA 0.517 4.871 4.350 0.008 0.000 0.269 177 E C -0.292 176.257 176.600 -0.085 0.000 1.177 177 E CA -0.272 56.079 56.400 -0.082 0.000 0.932 177 E CB 0.622 30.283 29.700 -0.066 0.000 1.066 177 E HN 0.725 nan 8.360 nan 0.000 0.405 178 A N 3.136 125.903 122.820 -0.088 0.000 2.581 178 A HA 0.756 5.080 4.320 0.008 0.000 0.290 178 A C -1.094 176.457 177.584 -0.054 0.000 1.119 178 A CA -0.964 51.032 52.037 -0.068 0.000 0.670 178 A CB 1.347 20.298 19.000 -0.081 0.000 1.280 178 A HN 0.489 nan 8.150 nan 0.000 0.425 179 M N -0.557 119.040 119.600 -0.006 0.000 2.550 179 M HA 0.796 5.281 4.480 0.008 0.000 0.292 179 M C -1.014 175.314 176.300 0.047 0.000 1.221 179 M CA -0.505 54.792 55.300 -0.005 0.000 0.873 179 M CB 2.157 34.749 32.600 -0.013 0.000 1.727 179 M HN 0.700 nan 8.290 nan 0.000 0.459 180 Q N 2.169 121.961 119.800 -0.014 0.000 2.321 180 Q HA 0.638 4.983 4.340 0.008 0.000 0.270 180 Q C -2.265 173.709 176.000 -0.044 0.000 1.032 180 Q CA -0.873 54.914 55.803 -0.026 0.000 0.784 180 Q CB 2.622 31.316 28.738 -0.075 0.000 1.264 180 Q HN 0.862 nan 8.270 nan 0.000 0.448 181 L N 4.047 125.281 121.223 0.018 0.000 2.272 181 L HA 0.595 4.940 4.340 0.008 0.000 0.289 181 L C -0.862 175.968 176.870 -0.066 0.000 1.032 181 L CA 0.180 55.002 54.840 -0.030 0.000 0.810 181 L CB 1.613 43.738 42.059 0.109 0.000 1.205 181 L HN 0.764 nan 8.230 nan 0.000 0.422 182 T N 0.841 115.319 114.554 -0.126 0.000 2.908 182 T HA 0.627 4.982 4.350 0.008 0.000 0.290 182 T C -0.353 174.262 174.700 -0.141 0.000 1.034 182 T CA -0.930 61.106 62.100 -0.107 0.000 1.010 182 T CB 1.454 70.254 68.868 -0.113 0.000 1.068 182 T HN 0.613 nan 8.240 nan 0.000 0.481 183 E N 1.595 121.763 120.200 -0.052 0.000 2.277 183 E HA 0.434 4.789 4.350 0.008 0.000 0.274 183 E C -0.571 176.057 176.600 0.045 0.000 1.022 183 E CA -0.686 55.720 56.400 0.010 0.000 0.853 183 E CB 1.351 31.220 29.700 0.282 0.000 1.086 183 E HN 0.583 nan 8.360 nan 0.000 0.397 184 M N 1.555 121.218 119.600 0.105 0.000 2.114 184 M HA 0.375 4.859 4.480 0.008 0.000 0.332 184 M C -0.208 176.229 176.300 0.228 0.000 1.014 184 M CA -0.613 54.753 55.300 0.110 0.000 0.956 184 M CB 1.589 34.198 32.600 0.016 0.000 1.551 184 M HN 0.726 nan 8.290 nan 0.000 0.427 185 A N 2.255 125.168 122.820 0.155 0.000 2.312 185 A HA -0.120 4.204 4.320 0.008 0.000 0.286 185 A C 0.441 178.084 177.584 0.099 0.000 1.425 185 A CA 0.656 52.764 52.037 0.118 0.000 0.748 185 A CB -2.149 16.907 19.000 0.093 0.000 1.126 185 A HN 0.923 nan 8.150 nan 0.000 0.368 186 S N -0.110 115.652 115.700 0.102 0.000 2.562 186 S HA 0.596 5.070 4.470 0.008 0.000 0.281 186 S C 0.240 174.794 174.600 -0.077 0.000 1.333 186 S CA -0.340 57.805 58.200 -0.091 0.000 1.052 186 S CB 1.057 64.266 63.200 0.015 0.000 0.884 186 S HN 0.673 nan 8.310 nan 0.000 0.506 187 I N 3.026 123.508 120.570 -0.147 0.000 2.352 187 I HA 0.265 4.439 4.170 0.008 0.000 0.290 187 I C 0.216 176.345 176.117 0.020 0.000 1.036 187 I CA -0.222 61.064 61.300 -0.023 0.000 1.336 187 I CB 0.336 38.351 38.000 0.025 0.000 1.407 187 I HN 0.621 nan 8.210 nan 0.000 0.497 188 N N 6.253 124.981 118.700 0.046 0.000 2.410 188 N HA 0.372 5.117 4.740 0.008 0.000 0.287 188 N C -1.317 174.213 175.510 0.033 0.000 1.044 188 N CA -0.534 52.545 53.050 0.049 0.000 0.881 188 N CB 2.103 40.609 38.487 0.033 0.000 1.405 188 N HN 0.727 nan 8.380 nan 0.000 0.490 189 N N -0.025 118.687 118.700 0.019 0.000 3.522 189 N HA 0.278 5.023 4.740 0.008 0.000 0.328 189 N C 0.655 176.131 175.510 -0.058 0.000 1.623 189 N CA -0.682 52.346 53.050 -0.037 0.000 0.812 189 N CB 1.269 39.706 38.487 -0.083 0.000 2.008 189 N HN 0.111 nan 8.380 nan 0.000 0.601 190 R N -0.594 119.854 120.500 -0.088 0.000 2.096 190 R HA -0.098 4.247 4.340 0.008 0.000 0.240 190 R C 1.307 177.545 176.300 -0.102 0.000 1.139 190 R CA 2.218 58.267 56.100 -0.085 0.000 0.952 190 R CB -0.584 29.660 30.300 -0.094 0.000 0.854 190 R HN 0.449 nan 8.270 nan 0.000 0.436 191 V N -0.482 119.310 119.914 -0.203 0.000 2.346 191 V HA -0.126 3.999 4.120 0.008 0.000 0.244 191 V C 0.371 176.443 176.094 -0.037 0.000 1.037 191 V CA 1.226 63.380 62.300 -0.243 0.000 1.029 191 V CB -0.277 31.178 31.823 -0.614 0.000 0.663 191 V HN 0.144 nan 8.190 nan 0.000 0.454 192 Y N 0.177 120.458 120.300 -0.031 0.000 2.341 192 Y HA 0.763 5.319 4.550 0.009 0.000 0.338 192 Y C 0.091 175.965 175.900 -0.044 0.000 0.965 192 Y CA -1.808 56.266 58.100 -0.042 0.000 1.108 192 Y CB 1.394 39.820 38.460 -0.056 0.000 1.180 192 Y HN 0.103 nan 8.280 nan 0.000 0.458 193 R N 1.293 121.863 120.500 0.116 0.000 2.574 193 R HA 0.700 5.044 4.340 0.008 0.000 0.288 193 R C -0.957 175.360 176.300 0.028 0.000 1.004 193 R CA -0.363 55.766 56.100 0.048 0.000 0.895 193 R CB 1.305 31.617 30.300 0.021 0.000 1.191 193 R HN 0.780 nan 8.270 nan 0.000 0.444 194 T N 0.861 115.441 114.554 0.043 0.000 2.926 194 T HA 0.310 4.665 4.350 0.008 0.000 0.289 194 T C 0.784 175.540 174.700 0.093 0.000 1.054 194 T CA -0.823 61.334 62.100 0.096 0.000 1.015 194 T CB 1.206 70.183 68.868 0.182 0.000 1.167 194 T HN 0.446 nan 8.240 nan 0.000 0.526 195 I N 1.505 122.166 120.570 0.151 0.000 2.394 195 I HA 0.174 4.348 4.170 0.008 0.000 0.251 195 I C 2.171 178.368 176.117 0.134 0.000 1.136 195 I CA 1.975 63.368 61.300 0.156 0.000 1.425 195 I CB -1.097 37.093 38.000 0.316 0.000 1.079 195 I HN 1.212 nan 8.210 nan 0.000 0.425 196 G N -0.077 108.815 108.800 0.154 0.000 2.205 196 G HA2 -0.299 3.666 3.960 0.008 0.000 0.269 196 G HA3 -0.299 3.666 3.960 0.008 0.000 0.269 196 G C 0.584 175.537 174.900 0.089 0.000 0.977 196 G CA 0.666 45.837 45.100 0.118 0.000 0.652 196 G HN 0.539 nan 8.290 nan 0.000 0.539 197 S N 1.029 116.783 115.700 0.090 0.000 2.537 197 S HA 0.679 5.154 4.470 0.008 0.000 0.301 197 S C -2.366 172.256 174.600 0.036 0.000 1.092 197 S CA -1.160 57.071 58.200 0.051 0.000 1.048 197 S CB 2.487 65.709 63.200 0.037 0.000 1.053 197 S HN 0.133 nan 8.310 nan 0.000 0.501 198 P HA 0.243 nan 4.420 nan 0.000 0.269 198 P C -1.172 176.077 177.300 -0.085 0.000 1.215 198 P CA -0.097 62.981 63.100 -0.036 0.000 0.780 198 P CB 0.314 31.983 31.700 -0.051 0.000 0.898 199 L N 1.708 122.847 121.223 -0.139 0.000 2.362 199 L HA 0.494 4.839 4.340 0.008 0.000 0.275 199 L C -0.590 175.992 176.870 -0.479 0.000 0.998 199 L CA -1.115 53.512 54.840 -0.355 0.000 0.820 199 L CB 2.108 43.893 42.059 -0.457 0.000 1.270 199 L HN 0.026 nan 8.230 nan 0.000 0.415 200 V N 3.202 122.787 119.914 -0.549 0.000 2.384 200 V HA 0.450 4.575 4.120 0.008 0.000 0.287 200 V C -0.511 175.240 176.094 -0.572 0.000 1.020 200 V CA -0.317 61.736 62.300 -0.411 0.000 0.850 200 V CB 1.362 33.047 31.823 -0.230 0.000 0.987 200 V HN 0.385 nan 8.190 nan 0.000 0.436 201 F N 6.591 126.460 119.950 -0.136 0.000 2.469 201 F HA 0.630 5.162 4.527 0.008 0.000 0.332 201 F C -1.910 173.762 175.800 -0.214 0.000 1.103 201 F CA -2.413 55.484 58.000 -0.171 0.000 0.979 201 F CB 1.990 40.939 39.000 -0.085 0.000 1.137 201 F HN 0.321 nan 8.300 nan 0.000 0.463 202 P HA 0.124 nan 4.420 nan 0.000 0.279 202 P C -0.807 176.434 177.300 -0.099 0.000 1.276 202 P CA -0.714 62.281 63.100 -0.175 0.000 0.801 202 P CB 0.822 32.362 31.700 -0.268 0.000 1.127 203 K N 0.193 120.529 120.400 -0.106 0.000 2.518 203 K HA -0.108 4.216 4.320 0.008 0.000 0.276 203 K C 0.493 177.042 176.600 -0.086 0.000 0.974 203 K CA 0.714 56.885 56.287 -0.195 0.000 0.986 203 K CB -0.255 32.039 32.500 -0.343 0.000 0.901 203 K HN 0.654 nan 8.250 nan 0.000 0.497 204 H N -0.984 118.139 119.070 0.088 0.000 3.882 204 H HA -0.198 4.363 4.556 0.008 0.000 0.165 204 H C -0.200 175.236 175.328 0.180 0.000 0.896 204 H CA 0.990 57.105 56.048 0.113 0.000 1.243 204 H CB -1.447 28.378 29.762 0.106 0.000 0.958 204 H HN 0.704 nan 8.280 nan 0.000 0.400 205 H N 0.282 119.402 119.070 0.083 0.000 2.582 205 H HA 0.422 4.982 4.556 0.007 0.000 0.345 205 H C 0.190 175.480 175.328 -0.063 0.000 1.104 205 H CA -0.219 55.848 56.048 0.033 0.000 1.390 205 H CB 1.540 31.359 29.762 0.095 0.000 1.461 205 H HN -0.142 nan 8.280 nan 0.000 0.551 206 V N 4.760 124.643 119.914 -0.053 0.000 2.444 206 V HA 0.132 4.257 4.120 0.008 0.000 0.294 206 V C -0.145 175.820 176.094 -0.214 0.000 1.022 206 V CA -0.712 61.520 62.300 -0.113 0.000 0.850 206 V CB 1.661 33.434 31.823 -0.083 0.000 0.992 206 V HN 0.427 nan 8.190 nan 0.000 0.426 207 V N 3.818 123.570 119.914 -0.270 0.000 2.398 207 V HA 0.552 4.676 4.120 0.008 0.000 0.286 207 V C 0.227 176.214 176.094 -0.178 0.000 1.026 207 V CA -0.149 61.970 62.300 -0.302 0.000 0.868 207 V CB 1.800 33.336 31.823 -0.479 0.000 0.982 207 V HN 0.862 nan 8.190 nan 0.000 0.443 208 S N 5.919 121.513 115.700 -0.176 0.000 2.473 208 S HA 0.733 5.208 4.470 0.008 0.000 0.307 208 S C -0.881 173.617 174.600 -0.169 0.000 1.094 208 S CA -0.626 57.460 58.200 -0.190 0.000 1.070 208 S CB 0.737 63.831 63.200 -0.178 0.000 1.019 208 S HN 0.570 nan 8.310 nan 0.000 0.480 209 L N 4.603 125.706 121.223 -0.200 0.000 2.282 209 L HA 0.555 4.899 4.340 0.008 0.000 0.288 209 L C -0.163 176.582 176.870 -0.208 0.000 1.033 209 L CA -0.537 54.195 54.840 -0.180 0.000 0.807 209 L CB 1.564 43.512 42.059 -0.185 0.000 1.209 209 L HN 0.625 nan 8.230 nan 0.000 0.423 210 Q N 4.094 123.803 119.800 -0.153 0.000 2.337 210 Q HA 0.436 4.780 4.340 0.008 0.000 0.270 210 Q C -2.482 173.492 176.000 -0.045 0.000 1.043 210 Q CA -2.040 53.701 55.803 -0.104 0.000 0.794 210 Q CB 2.648 31.340 28.738 -0.077 0.000 1.281 210 Q HN 0.319 nan 8.270 nan 0.000 0.446 211 P HA -0.034 nan 4.420 nan 0.000 0.269 211 P C -0.194 177.146 177.300 0.066 0.000 1.215 211 P CA -0.042 63.157 63.100 0.165 0.000 0.780 211 P CB 0.953 32.823 31.700 0.283 0.000 0.898 212 V N 0.993 120.929 119.914 0.038 0.000 2.743 212 V HA 0.055 4.180 4.120 0.008 0.000 0.237 212 V C 1.351 177.448 176.094 0.005 0.000 1.113 212 V CA 1.368 63.673 62.300 0.008 0.000 1.141 212 V CB -0.402 31.407 31.823 -0.024 0.000 0.873 212 V HN 0.483 nan 8.190 nan 0.000 0.486 213 N N -0.663 118.032 118.700 -0.010 0.000 3.039 213 N HA 0.115 4.859 4.740 0.008 0.000 0.231 213 N C 0.189 175.680 175.510 -0.032 0.000 1.053 213 N CA 0.039 53.078 53.050 -0.018 0.000 1.191 213 N CB -0.206 38.264 38.487 -0.027 0.000 1.597 213 N HN 0.287 nan 8.380 nan 0.000 0.585 214 D N 1.591 121.945 120.400 -0.076 0.000 2.382 214 D HA 0.091 4.735 4.640 0.008 0.000 0.245 214 D C 0.173 176.331 176.300 -0.236 0.000 1.120 214 D CA 0.363 54.275 54.000 -0.147 0.000 0.890 214 D CB 0.727 41.416 40.800 -0.186 0.000 1.201 214 D HN 0.086 nan 8.370 nan 0.000 0.433 215 K N 1.874 122.144 120.400 -0.217 0.000 2.438 215 K HA 0.177 4.501 4.320 0.008 0.000 0.205 215 K C -0.654 175.817 176.600 -0.216 0.000 1.033 215 K CA -0.384 55.840 56.287 -0.106 0.000 1.089 215 K CB 0.791 33.327 32.500 0.061 0.000 0.857 215 K HN 0.317 nan 8.250 nan 0.000 0.522 216 D N 1.075 121.194 120.400 -0.469 0.000 2.256 216 D HA 0.399 5.043 4.640 0.008 0.000 0.240 216 D C -0.627 175.354 176.300 -0.531 0.000 1.062 216 D CA -0.159 53.676 54.000 -0.276 0.000 0.832 216 D CB 0.731 41.457 40.800 -0.123 0.000 1.135 216 D HN -0.126 nan 8.370 nan 0.000 0.484 217 F N 0.334 120.382 119.950 0.163 0.000 2.588 217 F HA 0.262 4.796 4.527 0.011 0.000 0.310 217 F C 0.360 176.257 175.800 0.162 0.000 1.082 217 F CA -1.171 56.936 58.000 0.177 0.000 0.929 217 F CB 1.774 40.888 39.000 0.190 0.000 1.254 217 F HN -0.048 nan 8.300 nan 0.000 0.455 218 Q N 2.648 122.629 119.800 0.301 0.000 2.337 218 Q HA 0.536 4.881 4.340 0.008 0.000 0.255 218 Q C -1.195 174.921 176.000 0.193 0.000 0.997 218 Q CA 0.262 56.187 55.803 0.204 0.000 0.925 218 Q CB 0.462 29.273 28.738 0.121 0.000 1.212 218 Q HN 0.531 nan 8.270 nan 0.000 0.436 219 I N 2.704 123.398 120.570 0.206 0.000 2.377 219 I HA 0.370 4.545 4.170 0.008 0.000 0.293 219 I C -0.182 175.959 176.117 0.040 0.000 0.987 219 I CA -0.733 60.627 61.300 0.099 0.000 1.185 219 I CB 1.783 39.791 38.000 0.013 0.000 1.341 219 I HN 0.620 nan 8.210 nan 0.000 0.455 220 S N 5.647 121.353 115.700 0.011 0.000 2.549 220 S HA 0.760 5.235 4.470 0.008 0.000 0.297 220 S C -0.751 173.830 174.600 -0.032 0.000 1.115 220 S CA -0.627 57.570 58.200 -0.005 0.000 1.059 220 S CB 2.046 65.275 63.200 0.048 0.000 1.046 220 S HN 0.317 nan 8.310 nan 0.000 0.506 221 V N 3.691 123.568 119.914 -0.061 0.000 2.419 221 V HA 0.371 4.496 4.120 0.008 0.000 0.287 221 V C -0.218 175.896 176.094 0.032 0.000 1.017 221 V CA -0.399 61.895 62.300 -0.010 0.000 0.844 221 V CB 0.288 32.074 31.823 -0.062 0.000 1.011 221 V HN 1.131 nan 8.190 nan 0.000 0.429 222 D N 3.232 123.698 120.400 0.111 0.000 3.771 222 D HA -0.273 4.372 4.640 0.008 0.000 0.145 222 D C 1.579 177.927 176.300 0.081 0.000 0.892 222 D CA 1.785 55.874 54.000 0.147 0.000 1.080 222 D CB -0.295 40.693 40.800 0.313 0.000 0.498 222 D HN 0.766 nan 8.370 nan 0.000 0.499 223 E N 1.417 121.654 120.200 0.063 0.000 2.481 223 E HA -0.024 4.331 4.350 0.008 0.000 0.195 223 E C 0.908 177.498 176.600 -0.017 0.000 1.047 223 E CA 0.004 56.423 56.400 0.032 0.000 0.867 223 E CB -0.120 29.615 29.700 0.057 0.000 0.858 223 E HN 0.373 nan 8.360 nan 0.000 0.513 224 L N 1.621 122.801 121.223 -0.071 0.000 2.290 224 L HA 0.357 4.702 4.340 0.008 0.000 0.284 224 L C -0.619 176.217 176.870 -0.056 0.000 1.078 224 L CA -0.114 54.674 54.840 -0.087 0.000 0.815 224 L CB 1.452 43.414 42.059 -0.161 0.000 1.162 224 L HN 0.024 nan 8.230 nan 0.000 0.435 225 S N 4.681 120.362 115.700 -0.031 0.000 2.564 225 S HA 0.880 5.354 4.470 0.008 0.000 0.274 225 S C -1.216 173.381 174.600 -0.005 0.000 1.124 225 S CA -0.455 57.740 58.200 -0.008 0.000 0.869 225 S CB 1.005 64.214 63.200 0.015 0.000 1.105 225 S HN 0.441 nan 8.310 nan 0.000 0.472 226 I N 3.262 123.841 120.570 0.015 0.000 2.693 226 I HA 0.235 4.410 4.170 0.008 0.000 0.271 226 I C -1.190 174.948 176.117 0.034 0.000 1.408 226 I CA -0.208 61.082 61.300 -0.017 0.000 1.179 226 I CB 1.623 39.605 38.000 -0.030 0.000 1.497 226 I HN 0.585 nan 8.210 nan 0.000 0.434 227 L N 6.820 128.038 121.223 -0.010 0.000 2.361 227 L HA 0.447 4.792 4.340 0.008 0.000 0.278 227 L C -0.594 176.268 176.870 -0.013 0.000 1.113 227 L CA 0.541 55.410 54.840 0.049 0.000 0.849 227 L CB 0.032 42.110 42.059 0.032 0.000 1.155 227 L HN 0.461 nan 8.230 nan 0.000 0.452 228 H N 4.304 123.478 119.070 0.174 0.000 2.476 228 H HA 0.569 5.132 4.556 0.011 0.000 0.328 228 H C -0.571 174.903 175.328 0.242 0.000 1.073 228 H CA -0.394 55.805 56.048 0.252 0.000 1.229 228 H CB 1.016 30.971 29.762 0.322 0.000 1.432 228 H HN 0.556 nan 8.280 nan 0.000 0.477 229 R N 1.282 121.957 120.500 0.292 0.000 2.604 229 R HA 0.200 4.545 4.340 0.008 0.000 0.287 229 R C -0.569 175.888 176.300 0.262 0.000 0.970 229 R CA -0.715 55.502 56.100 0.194 0.000 0.946 229 R CB 0.957 31.306 30.300 0.081 0.000 1.127 229 R HN 0.833 nan 8.270 nan 0.000 0.473 230 D N 0.866 121.384 120.400 0.197 0.000 2.716 230 D HA -0.142 4.503 4.640 0.008 0.000 0.239 230 D C -1.183 175.291 176.300 0.290 0.000 1.125 230 D CA 0.434 54.553 54.000 0.199 0.000 0.681 230 D CB -0.447 40.446 40.800 0.154 0.000 1.070 230 D HN 0.122 nan 8.370 nan 0.000 0.432 231 V N 0.607 120.704 119.914 0.305 0.000 2.530 231 V HA 0.531 4.656 4.120 0.008 0.000 0.282 231 V C 1.715 177.898 176.094 0.149 0.000 1.048 231 V CA 0.987 63.426 62.300 0.233 0.000 0.997 231 V CB 0.962 32.978 31.823 0.322 0.000 0.987 231 V HN 0.473 nan 8.190 nan 0.000 0.477 232 Q N 3.531 123.347 119.800 0.027 0.000 2.324 232 Q HA 0.251 4.595 4.340 0.008 0.000 0.207 232 Q C 0.825 176.790 176.000 -0.060 0.000 0.928 232 Q CA 1.183 56.989 55.803 0.004 0.000 0.890 232 Q CB 0.433 29.168 28.738 -0.006 0.000 1.001 232 Q HN 0.841 nan 8.270 nan 0.000 0.517 233 E N -1.470 118.642 120.200 -0.146 0.000 2.375 233 E HA 0.582 4.936 4.350 0.008 0.000 0.280 233 E C -1.887 174.531 176.600 -0.303 0.000 0.972 233 E CA -0.618 55.659 56.400 -0.204 0.000 0.782 233 E CB 1.807 31.404 29.700 -0.172 0.000 1.229 233 E HN 0.351 nan 8.360 nan 0.000 0.439 234 I N 2.976 123.331 120.570 -0.358 0.000 2.418 234 I HA 0.484 4.658 4.170 0.008 0.000 0.287 234 I C -0.291 175.508 176.117 -0.530 0.000 1.008 234 I CA -0.572 60.445 61.300 -0.472 0.000 1.104 234 I CB 1.825 39.508 38.000 -0.529 0.000 1.264 234 I HN 0.259 nan 8.210 nan 0.000 0.438 235 R N 4.805 124.982 120.500 -0.538 0.000 2.494 235 R HA 0.605 4.950 4.340 0.008 0.000 0.305 235 R C -1.709 174.280 176.300 -0.518 0.000 0.959 235 R CA -0.731 55.107 56.100 -0.436 0.000 0.864 235 R CB 1.673 31.820 30.300 -0.253 0.000 1.159 235 R HN 0.388 nan 8.270 nan 0.000 0.446 236 Y N 1.860 122.071 120.300 -0.149 0.000 2.393 236 Y HA 0.342 4.895 4.550 0.005 0.000 0.341 236 Y C 0.089 175.906 175.900 -0.139 0.000 0.988 236 Y CA -0.808 57.210 58.100 -0.136 0.000 1.078 236 Y CB 1.833 40.191 38.460 -0.170 0.000 1.203 236 Y HN 0.551 nan 8.280 nan 0.000 0.453 237 E N -0.062 120.187 120.200 0.081 0.000 2.430 237 E HA 0.538 4.893 4.350 0.008 0.000 0.279 237 E C -1.861 174.751 176.600 0.020 0.000 1.003 237 E CA -1.120 55.292 56.400 0.020 0.000 0.801 237 E CB 1.864 31.567 29.700 0.006 0.000 1.313 237 E HN 0.244 nan 8.360 nan 0.000 0.459 238 V N 1.721 121.627 119.914 -0.013 0.000 2.529 238 V HA 0.060 4.185 4.120 0.008 0.000 0.292 238 V C 0.689 176.765 176.094 -0.029 0.000 1.028 238 V CA 0.109 62.391 62.300 -0.030 0.000 1.074 238 V CB 1.009 32.792 31.823 -0.067 0.000 0.958 238 V HN 0.712 nan 8.190 nan 0.000 0.481 239 S N 3.981 119.679 115.700 -0.003 0.000 2.579 239 S HA 0.344 4.818 4.470 0.008 0.000 0.275 239 S C 1.299 175.896 174.600 -0.005 0.000 1.345 239 S CA 0.022 58.228 58.200 0.011 0.000 1.031 239 S CB 1.240 64.463 63.200 0.039 0.000 0.892 239 S HN 0.976 nan 8.310 nan 0.000 0.529 240 A N 3.857 126.683 122.820 0.009 0.000 2.119 240 A HA 0.194 4.519 4.320 0.008 0.000 0.216 240 A C 0.808 178.411 177.584 0.031 0.000 1.152 240 A CA 0.593 52.641 52.037 0.017 0.000 0.708 240 A CB -0.155 18.866 19.000 0.034 0.000 0.805 240 A HN 0.782 nan 8.150 nan 0.000 0.460 241 K N 0.451 120.873 120.400 0.036 0.000 2.118 241 K HA 0.502 4.827 4.320 0.008 0.000 0.264 241 K C -0.608 176.004 176.600 0.021 0.000 1.000 241 K CA -0.131 56.182 56.287 0.044 0.000 0.929 241 K CB 0.957 33.492 32.500 0.057 0.000 1.021 241 K HN 0.155 nan 8.250 nan 0.000 0.463 242 K N 1.327 121.714 120.400 -0.022 0.000 2.477 242 K HA 0.396 4.721 4.320 0.008 0.000 0.255 242 K C -0.935 175.509 176.600 -0.261 0.000 0.952 242 K CA -0.839 55.377 56.287 -0.120 0.000 0.826 242 K CB 2.259 34.671 32.500 -0.146 0.000 1.331 242 K HN 0.484 nan 8.250 nan 0.000 0.437 243 I N 2.596 123.029 120.570 -0.228 0.000 2.365 243 I HA 0.175 4.350 4.170 0.008 0.000 0.291 243 I C -0.626 175.221 176.117 -0.450 0.000 1.004 243 I CA -0.475 60.653 61.300 -0.287 0.000 1.311 243 I CB 0.470 38.244 38.000 -0.376 0.000 1.401 243 I HN 0.522 nan 8.210 nan 0.000 0.491 244 H N 7.550 126.599 119.070 -0.036 0.000 2.476 244 H HA 0.323 4.884 4.556 0.008 0.000 0.328 244 H C -1.187 174.078 175.328 -0.105 0.000 1.073 244 H CA -0.290 55.758 56.048 0.001 0.000 1.229 244 H CB 1.140 30.942 29.762 0.067 0.000 1.432 244 H HN 0.408 nan 8.280 nan 0.000 0.477 245 F N 0.790 120.856 119.950 0.194 0.000 2.422 245 F HA 0.443 4.974 4.527 0.007 0.000 0.333 245 F C 0.731 176.617 175.800 0.144 0.000 1.095 245 F CA -0.946 57.161 58.000 0.179 0.000 1.038 245 F CB 1.274 40.295 39.000 0.036 0.000 1.156 245 F HN 0.523 nan 8.300 nan 0.000 0.483 246 A N 4.462 127.447 122.820 0.275 0.000 2.362 246 A HA 0.687 5.012 4.320 0.008 0.000 0.276 246 A C -0.135 177.505 177.584 0.093 0.000 1.153 246 A CA -0.605 51.452 52.037 0.032 0.000 0.813 246 A CB 0.203 19.007 19.000 -0.326 0.000 1.081 246 A HN 0.679 nan 8.150 nan 0.000 0.507 247 R N 2.064 122.542 120.500 -0.037 0.000 2.628 247 R HA 0.556 4.901 4.340 0.008 0.000 0.288 247 R C -1.164 175.110 176.300 -0.042 0.000 0.980 247 R CA -0.329 55.817 56.100 0.077 0.000 0.891 247 R CB 1.346 31.720 30.300 0.124 0.000 1.188 247 R HN 0.800 nan 8.270 nan 0.000 0.450 248 F N 0.605 120.742 119.950 0.312 0.000 2.815 248 F HA 0.234 4.766 4.527 0.007 0.000 0.328 248 F C 1.031 176.975 175.800 0.239 0.000 0.982 248 F CA -0.059 58.148 58.000 0.346 0.000 1.154 248 F CB 0.778 40.104 39.000 0.545 0.000 0.980 248 F HN 0.290 nan 8.300 nan 0.000 0.603 249 R N -0.588 120.101 120.500 0.315 0.000 2.810 249 R HA 0.441 4.786 4.340 0.008 0.000 0.266 249 R C -0.795 175.579 176.300 0.123 0.000 1.061 249 R CA -0.747 55.451 56.100 0.163 0.000 0.943 249 R CB 0.927 31.279 30.300 0.086 0.000 1.237 249 R HN -0.144 nan 8.270 nan 0.000 0.459 250 S N 0.399 116.160 115.700 0.100 0.000 2.510 250 S HA 0.427 4.902 4.470 0.008 0.000 0.279 250 S C -1.072 173.635 174.600 0.177 0.000 1.284 250 S CA -0.372 57.899 58.200 0.119 0.000 1.059 250 S CB -0.302 62.956 63.200 0.097 0.000 0.901 250 S HN 0.378 nan 8.310 nan 0.000 0.491 251 F N 7.561 127.495 119.950 -0.027 0.000 2.971 251 F HA 0.440 4.971 4.527 0.008 0.000 0.373 251 F C -2.749 173.038 175.800 -0.021 0.000 1.288 251 F CA -2.431 55.533 58.000 -0.060 0.000 1.204 251 F CB 0.530 39.449 39.000 -0.135 0.000 1.852 251 F HN 0.382 nan 8.300 nan 0.000 0.624 252 P HA -0.005 nan 4.420 nan 0.000 0.266 252 P C 1.154 178.354 177.300 -0.167 0.000 1.193 252 P CA 0.200 63.299 63.100 -0.001 0.000 0.770 252 P CB 0.502 32.267 31.700 0.109 0.000 0.836 253 F N 1.777 121.556 119.950 -0.285 0.000 2.087 253 F HA -0.218 4.314 4.527 0.007 0.000 0.299 253 F C 1.662 177.292 175.800 -0.283 0.000 1.100 253 F CA 1.627 59.370 58.000 -0.429 0.000 1.226 253 F CB -0.633 37.930 39.000 -0.728 0.000 0.983 253 F HN 0.397 nan 8.300 nan 0.000 0.479 254 W N 0.099 121.437 121.300 0.064 0.000 2.425 254 W HA -0.097 4.568 4.660 0.008 0.000 0.277 254 W C 2.679 179.155 176.519 -0.071 0.000 1.231 254 W CA 0.753 58.091 57.345 -0.012 0.000 1.248 254 W CB -0.380 29.143 29.460 0.104 0.000 1.117 254 W HN -0.037 nan 8.180 nan 0.000 0.568 255 R N 2.058 122.619 120.500 0.102 0.000 2.092 255 R HA -0.142 4.202 4.340 0.008 0.000 0.231 255 R C 2.175 178.436 176.300 -0.066 0.000 1.119 255 R CA 1.967 58.103 56.100 0.060 0.000 0.970 255 R CB -0.386 29.978 30.300 0.107 0.000 0.864 255 R HN 0.196 nan 8.270 nan 0.000 0.440 256 R N -0.114 120.093 120.500 -0.489 0.000 2.148 256 R HA 0.025 4.370 4.340 0.008 0.000 0.223 256 R C 1.841 177.821 176.300 -0.534 0.000 1.088 256 R CA 1.227 56.912 56.100 -0.692 0.000 0.985 256 R CB -0.595 28.972 30.300 -1.222 0.000 0.880 256 R HN 0.059 nan 8.270 nan 0.000 0.451 257 V N 1.701 121.455 119.914 -0.266 0.000 2.295 257 V HA -0.278 3.846 4.120 0.008 0.000 0.246 257 V C 2.650 178.876 176.094 0.219 0.000 1.049 257 V CA 2.157 64.550 62.300 0.155 0.000 1.024 257 V CB -0.944 30.978 31.823 0.164 0.000 0.648 257 V HN 0.510 nan 8.190 nan 0.000 0.447 258 H N 0.508 119.623 119.070 0.075 0.000 2.319 258 H HA -0.204 4.357 4.556 0.008 0.000 0.299 258 H C 2.047 177.386 175.328 0.018 0.000 1.092 258 H CA 2.254 58.346 56.048 0.074 0.000 1.302 258 H CB -0.138 29.659 29.762 0.058 0.000 1.373 258 H HN 0.392 nan 8.280 nan 0.000 0.497 259 D N -0.167 120.243 120.400 0.016 0.000 2.178 259 D HA -0.081 4.563 4.640 0.008 0.000 0.201 259 D C 2.293 178.449 176.300 -0.241 0.000 0.980 259 D CA 1.115 55.070 54.000 -0.075 0.000 0.842 259 D CB -0.123 40.693 40.800 0.028 0.000 0.948 259 D HN 0.291 nan 8.370 nan 0.000 0.472 260 S N -1.052 114.433 115.700 -0.358 0.000 2.446 260 S HA 0.090 4.564 4.470 0.008 0.000 0.225 260 S C 1.345 175.584 174.600 -0.601 0.000 1.016 260 S CA 0.288 58.145 58.200 -0.572 0.000 0.943 260 S CB 0.160 62.822 63.200 -0.897 0.000 0.786 260 S HN 0.230 nan 8.310 nan 0.000 0.508 261 F N -0.464 119.437 119.950 -0.082 0.000 2.711 261 F HA 0.372 4.902 4.527 0.006 0.000 0.296 261 F C 1.596 177.329 175.800 -0.111 0.000 1.096 261 F CA -0.128 57.840 58.000 -0.053 0.000 1.280 261 F CB 0.289 39.291 39.000 0.003 0.000 1.060 261 F HN 0.091 nan 8.300 nan 0.000 0.608 262 I N 0.427 120.954 120.570 -0.071 0.000 2.900 262 I HA 0.242 4.416 4.170 0.008 0.000 0.251 262 I C 0.654 176.632 176.117 -0.232 0.000 1.102 262 I CA 1.246 62.440 61.300 -0.177 0.000 1.457 262 I CB -0.819 36.997 38.000 -0.306 0.000 1.285 262 I HN 0.022 nan 8.210 nan 0.000 0.459 263 E N 0.541 120.502 120.200 -0.398 0.000 2.401 263 E HA 0.524 4.879 4.350 0.008 0.000 0.283 263 E C -1.724 174.775 176.600 -0.168 0.000 1.053 263 E CA -0.642 55.630 56.400 -0.214 0.000 0.842 263 E CB 1.997 31.632 29.700 -0.107 0.000 1.222 263 E HN 0.178 nan 8.360 nan 0.000 0.429 264 D N 0.000 120.353 120.400 -0.079 0.000 6.856 264 D HA 0.000 4.645 4.640 0.008 0.000 0.175 264 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 264 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683