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 2q4u_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAFANLDAAG FLQIWQHFDA DDNGYIEGKE LDDFFRHXLK KLQPKDKITD DATA SEQUENCE ERVQQIKKSF XSAYDATFDG RLQIEELANX ILPQEENFLL IFRREAPLDN DATA SEQUENCE SVEFXKIWRK YDADSSGYIS AAELKNFLKD LFLQHKKKIP PNKLDEYTDA DATA SEQUENCE XXKIFDKNKD GRLDLNDLAR ILALQENFLL QFKXDASSQV ERKRDFEKIF DATA SEQUENCE AHYDVSRTGA LEGPEVDGFV KDXXELVRPS ISGGDLDKFR ECLLTHCDXN DATA SEQUENCE KDGKIQKSEL ALCLGLKHKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.639 174.600 0.065 0.000 1.055 3 S CA 0.000 58.225 58.200 0.041 0.000 1.107 3 S CB 0.000 63.222 63.200 0.037 0.000 0.593 4 A N 1.794 124.653 122.820 0.065 0.000 2.366 4 A HA 0.580 4.902 4.320 0.004 0.000 0.249 4 A C -0.159 177.505 177.584 0.134 0.000 1.084 4 A CA -0.138 51.960 52.037 0.102 0.000 0.794 4 A CB -0.321 18.731 19.000 0.087 0.000 1.034 4 A HN 0.800 nan 8.150 nan 0.000 0.491 5 F N 1.784 121.763 119.950 0.049 0.000 2.602 5 F HA 0.352 4.881 4.527 0.003 0.000 0.385 5 F C 0.520 176.365 175.800 0.075 0.000 1.063 5 F CA 0.236 58.276 58.000 0.066 0.000 1.233 5 F CB 0.088 39.124 39.000 0.059 0.000 1.067 5 F HN 0.623 nan 8.300 nan 0.000 0.564 6 A N 5.994 128.429 122.820 -0.641 0.000 2.310 6 A HA 0.412 4.734 4.320 0.004 0.000 0.304 6 A C -0.783 176.395 177.584 -0.677 0.000 1.231 6 A CA -0.844 50.897 52.037 -0.494 0.000 0.799 6 A CB 0.417 19.298 19.000 -0.198 0.000 1.162 6 A HN 0.812 nan 8.150 nan 0.000 0.486 7 N N 1.895 120.266 118.700 -0.549 0.000 2.518 7 N HA 0.380 5.123 4.740 0.004 0.000 0.283 7 N C -0.498 175.010 175.510 -0.002 0.000 1.119 7 N CA -0.479 52.444 53.050 -0.210 0.000 0.983 7 N CB 0.747 39.272 38.487 0.063 0.000 1.139 7 N HN 0.500 nan 8.380 nan 0.000 0.465 8 L N 2.867 124.153 121.223 0.104 0.000 2.462 8 L HA 0.147 4.490 4.340 0.004 0.000 0.272 8 L C -0.260 176.709 176.870 0.164 0.000 1.166 8 L CA 0.205 55.124 54.840 0.132 0.000 0.880 8 L CB -0.317 41.854 42.059 0.187 0.000 1.142 8 L HN 0.757 nan 8.230 nan 0.000 0.473 9 D N 3.308 123.786 120.400 0.130 0.000 2.432 9 D HA 0.392 5.034 4.640 0.004 0.000 0.258 9 D C 0.946 177.336 176.300 0.151 0.000 1.146 9 D CA -0.019 54.054 54.000 0.123 0.000 1.015 9 D CB 0.631 41.484 40.800 0.089 0.000 1.107 9 D HN 0.522 nan 8.370 nan 0.000 0.529 10 A N 0.436 123.317 122.820 0.102 0.000 1.892 10 A HA -0.083 4.240 4.320 0.004 0.000 0.218 10 A C 2.173 179.841 177.584 0.141 0.000 1.188 10 A CA 2.914 54.997 52.037 0.076 0.000 0.631 10 A CB -1.461 17.551 19.000 0.019 0.000 0.822 10 A HN 0.733 nan 8.150 nan 0.000 0.447 11 A N -0.715 122.173 122.820 0.113 0.000 1.902 11 A HA 0.111 4.433 4.320 0.004 0.000 0.217 11 A C 2.444 180.109 177.584 0.135 0.000 1.181 11 A CA 2.055 54.156 52.037 0.108 0.000 0.623 11 A CB -1.415 17.629 19.000 0.072 0.000 0.818 11 A HN 0.774 nan 8.150 nan 0.000 0.443 12 G N -1.340 107.541 108.800 0.136 0.000 2.404 12 G HA2 -0.207 3.756 3.960 0.004 0.000 0.215 12 G HA3 -0.207 3.756 3.960 0.004 0.000 0.215 12 G C 1.453 176.461 174.900 0.180 0.000 1.174 12 G CA 1.078 46.250 45.100 0.120 0.000 0.780 12 G HN 0.484 nan 8.290 nan 0.000 0.537 13 F N 1.030 121.043 119.950 0.105 0.000 2.120 13 F HA -0.114 4.415 4.527 0.004 0.000 0.300 13 F C 2.228 178.177 175.800 0.248 0.000 1.095 13 F CA 1.528 59.646 58.000 0.197 0.000 1.249 13 F CB -0.253 38.842 39.000 0.159 0.000 0.995 13 F HN 0.128 nan 8.300 nan 0.000 0.480 14 L N 0.622 122.115 121.223 0.450 0.000 2.056 14 L HA -0.180 4.162 4.340 0.004 0.000 0.207 14 L C 2.352 179.376 176.870 0.257 0.000 1.078 14 L CA 1.767 56.818 54.840 0.351 0.000 0.749 14 L CB -1.046 41.148 42.059 0.224 0.000 0.901 14 L HN 0.263 nan 8.230 nan 0.000 0.433 15 Q N -0.472 119.428 119.800 0.166 0.000 2.077 15 Q HA -0.241 4.102 4.340 0.004 0.000 0.206 15 Q C 2.266 178.313 176.000 0.080 0.000 0.989 15 Q CA 2.280 58.144 55.803 0.102 0.000 0.853 15 Q CB -0.331 28.441 28.738 0.057 0.000 0.907 15 Q HN 0.577 nan 8.270 nan 0.000 0.418 16 I N -0.290 120.304 120.570 0.040 0.000 2.286 16 I HA -0.223 3.949 4.170 0.004 0.000 0.245 16 I C 2.261 178.464 176.117 0.144 0.000 1.104 16 I CA 0.695 61.963 61.300 -0.053 0.000 1.397 16 I CB -0.446 37.333 38.000 -0.369 0.000 1.072 16 I HN 0.467 nan 8.210 nan 0.000 0.417 17 W N 2.460 123.809 121.300 0.081 0.000 2.338 17 W HA -0.263 4.399 4.660 0.003 0.000 0.304 17 W C 2.255 178.861 176.519 0.146 0.000 1.212 17 W CA 1.707 59.161 57.345 0.181 0.000 1.264 17 W CB -0.332 29.152 29.460 0.040 0.000 1.142 17 W HN 0.269 nan 8.180 nan 0.000 0.512 18 Q N -1.111 118.855 119.800 0.276 0.000 2.234 18 Q HA -0.303 4.040 4.340 0.004 0.000 0.206 18 Q C 2.015 177.990 176.000 -0.041 0.000 0.980 18 Q CA 2.023 57.902 55.803 0.127 0.000 0.869 18 Q CB -0.596 28.227 28.738 0.140 0.000 0.912 18 Q HN 0.437 nan 8.270 nan 0.000 0.436 19 H N -0.500 118.454 119.070 -0.193 0.000 2.423 19 H HA -0.109 4.449 4.556 0.004 0.000 0.297 19 H C 1.087 176.099 175.328 -0.526 0.000 1.075 19 H CA 1.483 57.299 56.048 -0.386 0.000 1.342 19 H CB 0.023 29.449 29.762 -0.560 0.000 1.395 19 H HN 0.157 nan 8.280 nan 0.000 0.530 20 F N -0.810 118.914 119.950 -0.378 0.000 2.569 20 F HA 0.130 4.659 4.527 0.004 0.000 0.295 20 F C 0.656 176.147 175.800 -0.515 0.000 1.115 20 F CA 0.661 58.374 58.000 -0.480 0.000 1.450 20 F CB 0.439 39.155 39.000 -0.472 0.000 1.107 20 F HN 0.202 nan 8.300 nan 0.000 0.563 21 D N -0.335 119.836 120.400 -0.381 0.000 2.739 21 D HA 0.373 5.016 4.640 0.004 0.000 0.335 21 D C 1.099 177.300 176.300 -0.165 0.000 1.216 21 D CA 0.059 53.853 54.000 -0.343 0.000 0.808 21 D CB 0.353 40.864 40.800 -0.482 0.000 1.121 21 D HN 0.053 nan 8.370 nan 0.000 0.499 22 A N 0.848 123.569 122.820 -0.165 0.000 1.972 22 A HA -0.144 4.179 4.320 0.004 0.000 0.219 22 A C 1.746 179.287 177.584 -0.071 0.000 1.169 22 A CA 1.151 53.127 52.037 -0.102 0.000 0.635 22 A CB -0.083 18.843 19.000 -0.124 0.000 0.810 22 A HN 0.381 nan 8.150 nan 0.000 0.446 23 D N -0.925 119.416 120.400 -0.099 0.000 2.312 23 D HA -0.034 4.608 4.640 0.004 0.000 0.211 23 D C 0.126 176.392 176.300 -0.057 0.000 0.964 23 D CA 1.221 55.173 54.000 -0.079 0.000 0.877 23 D CB -0.191 40.546 40.800 -0.104 0.000 0.924 23 D HN 0.466 nan 8.370 nan 0.000 0.515 24 D N 0.078 120.452 120.400 -0.043 0.000 2.746 24 D HA -0.158 4.484 4.640 0.004 0.000 0.236 24 D C 0.505 176.799 176.300 -0.010 0.000 1.129 24 D CA 0.239 54.256 54.000 0.029 0.000 0.691 24 D CB -1.174 39.654 40.800 0.047 0.000 1.077 24 D HN 0.082 nan 8.370 nan 0.000 0.432 25 N N 0.258 118.878 118.700 -0.132 0.000 2.457 25 N HA 0.122 4.864 4.740 0.004 0.000 0.180 25 N C 1.801 177.277 175.510 -0.056 0.000 1.050 25 N CA 1.247 54.190 53.050 -0.178 0.000 0.906 25 N CB 0.143 38.315 38.487 -0.525 0.000 0.968 25 N HN 0.615 nan 8.380 nan 0.000 0.445 26 G N 0.251 109.090 108.800 0.065 0.000 2.141 26 G HA2 -0.235 3.728 3.960 0.004 0.000 0.231 26 G HA3 -0.235 3.728 3.960 0.004 0.000 0.231 26 G C -0.314 174.921 174.900 0.558 0.000 0.984 26 G CA 0.540 45.819 45.100 0.298 0.000 0.660 26 G HN 0.501 nan 8.290 nan 0.000 0.525 27 Y N -1.101 119.479 120.300 0.467 0.000 2.689 27 Y HA 0.829 5.381 4.550 0.004 0.000 0.333 27 Y C -0.530 175.298 175.900 -0.120 0.000 1.190 27 Y CA -2.403 55.887 58.100 0.317 0.000 1.063 27 Y CB 0.942 39.487 38.460 0.142 0.000 1.294 27 Y HN 0.774 nan 8.280 nan 0.000 0.466 28 I N -1.260 119.386 120.570 0.127 0.000 2.802 28 I HA 0.532 4.705 4.170 0.004 0.000 0.298 28 I C -0.922 175.180 176.117 -0.025 0.000 1.176 28 I CA -1.322 59.901 61.300 -0.129 0.000 1.025 28 I CB 2.466 40.115 38.000 -0.586 0.000 1.243 28 I HN 0.520 nan 8.210 nan 0.000 0.424 29 E N 3.417 123.594 120.200 -0.037 0.000 2.529 29 E HA 0.023 4.375 4.350 0.004 0.000 0.259 29 E C 1.097 177.612 176.600 -0.143 0.000 0.966 29 E CA 0.734 57.081 56.400 -0.088 0.000 0.937 29 E CB 1.238 30.901 29.700 -0.061 0.000 0.923 29 E HN 0.946 nan 8.360 nan 0.000 0.468 30 G N 3.439 112.136 108.800 -0.171 0.000 2.471 30 G HA2 -0.284 3.678 3.960 0.004 0.000 0.219 30 G HA3 -0.284 3.678 3.960 0.004 0.000 0.219 30 G C 1.249 176.073 174.900 -0.127 0.000 1.125 30 G CA 0.838 45.829 45.100 -0.182 0.000 0.775 30 G HN 0.519 nan 8.290 nan 0.000 0.548 31 K N 0.492 120.827 120.400 -0.109 0.000 2.486 31 K HA 0.131 4.453 4.320 0.004 0.000 0.194 31 K C 1.150 177.718 176.600 -0.052 0.000 1.033 31 K CA 0.760 57.008 56.287 -0.066 0.000 1.004 31 K CB 0.123 32.591 32.500 -0.053 0.000 0.798 31 K HN 0.279 nan 8.250 nan 0.000 0.495 32 E N 0.632 120.774 120.200 -0.097 0.000 2.451 32 E HA 0.023 4.375 4.350 0.004 0.000 0.194 32 E C 0.824 177.307 176.600 -0.196 0.000 1.027 32 E CA -0.222 56.097 56.400 -0.134 0.000 0.914 32 E CB 0.320 29.904 29.700 -0.193 0.000 1.054 32 E HN 0.146 nan 8.360 nan 0.000 0.461 33 L N 1.228 122.405 121.223 -0.077 0.000 2.291 33 L HA -0.073 4.269 4.340 0.004 0.000 0.214 33 L C 1.454 178.470 176.870 0.243 0.000 1.120 33 L CA 1.586 56.451 54.840 0.041 0.000 0.799 33 L CB 0.005 42.138 42.059 0.123 0.000 0.925 33 L HN 0.006 nan 8.230 nan 0.000 0.446 34 D N -0.438 120.052 120.400 0.151 0.000 2.097 34 D HA -0.215 4.427 4.640 0.004 0.000 0.195 34 D C 1.543 177.970 176.300 0.212 0.000 0.989 34 D CA 1.617 55.727 54.000 0.183 0.000 0.827 34 D CB 0.026 40.885 40.800 0.098 0.000 0.966 34 D HN 0.419 nan 8.370 nan 0.000 0.456 35 D N -0.642 119.846 120.400 0.146 0.000 2.224 35 D HA -0.119 4.524 4.640 0.004 0.000 0.205 35 D C 1.722 178.155 176.300 0.220 0.000 0.965 35 D CA 0.168 54.308 54.000 0.233 0.000 0.852 35 D CB -0.169 40.818 40.800 0.311 0.000 0.947 35 D HN 0.052 nan 8.370 nan 0.000 0.494 36 F N -0.478 119.322 119.950 -0.249 0.000 2.269 36 F HA -0.069 4.460 4.527 0.004 0.000 0.301 36 F C 1.397 177.060 175.800 -0.228 0.000 1.082 36 F CA 1.081 58.833 58.000 -0.414 0.000 1.360 36 F CB -0.153 38.434 39.000 -0.689 0.000 1.041 36 F HN -0.064 nan 8.300 nan 0.000 0.512 37 F N 0.111 120.111 119.950 0.083 0.000 2.367 37 F HA 0.053 4.582 4.527 0.004 0.000 0.298 37 F C 2.598 178.395 175.800 -0.005 0.000 1.094 37 F CA 1.066 59.077 58.000 0.018 0.000 1.409 37 F CB -0.572 38.452 39.000 0.041 0.000 1.064 37 F HN -0.174 nan 8.300 nan 0.000 0.528 38 R N -0.510 120.115 120.500 0.207 0.000 2.092 38 R HA -0.111 4.232 4.340 0.004 0.000 0.231 38 R C 0.583 176.898 176.300 0.023 0.000 1.119 38 R CA 0.884 57.056 56.100 0.120 0.000 0.970 38 R CB -0.317 30.056 30.300 0.121 0.000 0.864 38 R HN 0.192 nan 8.270 nan 0.000 0.440 42 K N 1.327 121.700 120.400 -0.045 0.000 2.217 42 K HA -0.074 4.249 4.320 0.004 0.000 0.202 42 K C 1.670 178.227 176.600 -0.072 0.000 1.051 42 K CA 1.069 57.313 56.287 -0.072 0.000 0.952 42 K CB 0.155 32.578 32.500 -0.128 0.000 0.736 42 K HN 0.265 nan 8.250 nan 0.000 0.453 43 K N 1.167 121.523 120.400 -0.074 0.000 2.031 43 K HA -0.010 4.313 4.320 0.004 0.000 0.205 43 K C 2.208 178.780 176.600 -0.046 0.000 1.049 43 K CA 0.614 56.862 56.287 -0.064 0.000 0.939 43 K CB 0.025 32.485 32.500 -0.066 0.000 0.717 43 K HN -0.034 nan 8.250 nan 0.000 0.438 44 L N 0.517 121.717 121.223 -0.039 0.000 2.056 44 L HA -0.120 4.222 4.340 0.004 0.000 0.207 44 L C 0.926 177.776 176.870 -0.033 0.000 1.078 44 L CA 0.903 55.720 54.840 -0.039 0.000 0.749 44 L CB -0.029 42.005 42.059 -0.042 0.000 0.901 44 L HN 0.201 nan 8.230 nan 0.000 0.433 45 Q N -0.809 118.979 119.800 -0.020 0.000 2.849 45 Q HA 0.220 4.563 4.340 0.004 0.000 0.289 45 Q C -1.819 174.169 176.000 -0.019 0.000 1.012 45 Q CA -1.734 54.062 55.803 -0.012 0.000 0.899 45 Q CB 0.893 29.637 28.738 0.010 0.000 1.235 45 Q HN 0.083 nan 8.270 nan 0.000 0.457 46 P HA -0.191 nan 4.420 nan 0.000 0.218 46 P C 0.609 177.889 177.300 -0.034 0.000 1.147 46 P CA 1.532 64.609 63.100 -0.038 0.000 0.827 46 P CB 0.401 32.077 31.700 -0.040 0.000 0.778 47 K N -1.882 118.504 120.400 -0.024 0.000 2.353 47 K HA 0.092 4.414 4.320 0.004 0.000 0.195 47 K C 0.070 176.662 176.600 -0.013 0.000 1.031 47 K CA -0.126 56.150 56.287 -0.020 0.000 1.079 47 K CB 0.048 32.538 32.500 -0.017 0.000 0.857 47 K HN 0.174 nan 8.250 nan 0.000 0.535 48 D N 2.154 122.549 120.400 -0.008 0.000 2.372 48 D HA 0.010 4.653 4.640 0.004 0.000 0.243 48 D C -0.325 175.972 176.300 -0.005 0.000 1.121 48 D CA 0.365 54.365 54.000 0.001 0.000 0.898 48 D CB 0.798 41.606 40.800 0.012 0.000 1.202 48 D HN -0.146 nan 8.370 nan 0.000 0.428 49 K N 3.028 123.428 120.400 -0.000 0.000 2.300 49 K HA 0.207 4.530 4.320 0.004 0.000 0.264 49 K C -0.739 175.863 176.600 0.004 0.000 1.083 49 K CA -0.641 55.644 56.287 -0.004 0.000 0.958 49 K CB 0.166 32.665 32.500 -0.003 0.000 1.318 49 K HN 0.267 nan 8.250 nan 0.000 0.448 50 I N 3.933 124.504 120.570 0.002 0.000 2.529 50 I HA 0.063 4.235 4.170 0.004 0.000 0.284 50 I C 0.992 177.118 176.117 0.015 0.000 1.082 50 I CA -0.009 61.299 61.300 0.014 0.000 1.406 50 I CB 0.576 38.584 38.000 0.013 0.000 1.405 50 I HN 0.672 nan 8.210 nan 0.000 0.548 51 T N 0.762 115.330 114.554 0.023 0.000 2.940 51 T HA 0.384 4.737 4.350 0.004 0.000 0.288 51 T C 0.690 175.408 174.700 0.029 0.000 1.045 51 T CA -0.713 61.400 62.100 0.022 0.000 1.018 51 T CB 1.983 70.863 68.868 0.020 0.000 1.151 51 T HN 0.438 nan 8.240 nan 0.000 0.529 52 D N 0.417 120.833 120.400 0.027 0.000 2.117 52 D HA -0.058 4.585 4.640 0.004 0.000 0.198 52 D C 1.855 178.172 176.300 0.028 0.000 0.982 52 D CA 1.239 55.258 54.000 0.031 0.000 0.828 52 D CB -0.108 40.708 40.800 0.026 0.000 0.967 52 D HN 0.647 nan 8.370 nan 0.000 0.464 53 E N 0.525 120.739 120.200 0.023 0.000 2.058 53 E HA -0.184 4.168 4.350 0.004 0.000 0.194 53 E C 2.010 178.624 176.600 0.024 0.000 0.997 53 E CA 0.883 57.295 56.400 0.020 0.000 0.801 53 E CB -0.161 29.550 29.700 0.018 0.000 0.746 53 E HN 0.016 nan 8.360 nan 0.000 0.450 54 R N 0.560 121.079 120.500 0.032 0.000 2.091 54 R HA -0.103 4.239 4.340 0.004 0.000 0.238 54 R C 2.060 178.388 176.300 0.047 0.000 1.136 54 R CA 1.212 57.338 56.100 0.043 0.000 0.959 54 R CB -0.845 29.485 30.300 0.049 0.000 0.856 54 R HN 0.131 nan 8.270 nan 0.000 0.437 55 V N 0.989 120.932 119.914 0.049 0.000 2.332 55 V HA -0.291 3.832 4.120 0.004 0.000 0.248 55 V C 2.356 178.444 176.094 -0.009 0.000 1.055 55 V CA 2.044 64.378 62.300 0.055 0.000 1.038 55 V CB -0.556 31.316 31.823 0.081 0.000 0.651 55 V HN 0.386 nan 8.190 nan 0.000 0.450 56 Q N -0.288 119.509 119.800 -0.006 0.000 2.050 56 Q HA -0.249 4.093 4.340 0.004 0.000 0.202 56 Q C 2.258 178.233 176.000 -0.042 0.000 0.980 56 Q CA 1.992 57.775 55.803 -0.032 0.000 0.840 56 Q CB -0.518 28.215 28.738 -0.008 0.000 0.898 56 Q HN 0.789 nan 8.270 nan 0.000 0.424 57 Q N -0.087 119.708 119.800 -0.008 0.000 2.050 57 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 57 Q C 1.916 177.927 176.000 0.019 0.000 0.980 57 Q CA 1.086 56.894 55.803 0.008 0.000 0.840 57 Q CB 0.107 28.862 28.738 0.027 0.000 0.898 57 Q HN 0.253 nan 8.270 nan 0.000 0.424 58 I N 1.258 121.849 120.570 0.035 0.000 2.193 58 I HA -0.232 3.940 4.170 0.004 0.000 0.240 58 I C 2.501 178.597 176.117 -0.035 0.000 1.084 58 I CA 1.466 62.837 61.300 0.119 0.000 1.365 58 I CB -1.353 36.765 38.000 0.196 0.000 1.064 58 I HN 0.331 nan 8.210 nan 0.000 0.410 59 K N 1.751 121.882 120.400 -0.448 0.000 2.034 59 K HA -0.259 4.064 4.320 0.004 0.000 0.214 59 K C 2.109 178.430 176.600 -0.465 0.000 1.051 59 K CA 2.071 57.657 56.287 -1.168 0.000 0.931 59 K CB -0.060 31.955 32.500 -0.809 0.000 0.715 59 K HN 0.223 nan 8.250 nan 0.000 0.446 60 K N 0.411 120.702 120.400 -0.181 0.000 2.057 60 K HA -0.115 4.207 4.320 0.004 0.000 0.207 60 K C 2.279 178.895 176.600 0.027 0.000 1.049 60 K CA 1.696 57.955 56.287 -0.047 0.000 0.931 60 K CB -0.222 32.263 32.500 -0.024 0.000 0.714 60 K HN 0.366 nan 8.250 nan 0.000 0.440 61 S N 0.403 116.132 115.700 0.048 0.000 2.465 61 S HA -0.119 4.353 4.470 0.004 0.000 0.241 61 S C 0.827 175.443 174.600 0.027 0.000 1.000 61 S CA 0.485 58.704 58.200 0.031 0.000 0.964 61 S CB -0.440 62.768 63.200 0.014 0.000 0.763 61 S HN 0.071 nan 8.310 nan 0.000 0.512 65 A N 1.049 123.921 122.820 0.087 0.000 1.908 65 A HA -0.010 4.313 4.320 0.004 0.000 0.218 65 A C 1.748 179.387 177.584 0.090 0.000 1.181 65 A CA 2.056 54.136 52.037 0.072 0.000 0.627 65 A CB -1.398 17.640 19.000 0.063 0.000 0.818 65 A HN 1.226 nan 8.150 nan 0.000 0.445 66 Y N 1.177 121.479 120.300 0.003 0.000 2.097 66 Y HA -0.267 4.285 4.550 0.004 0.000 0.282 66 Y C 1.956 177.865 175.900 0.015 0.000 1.152 66 Y CA 2.248 60.344 58.100 -0.007 0.000 1.136 66 Y CB -0.203 38.228 38.460 -0.049 0.000 0.975 66 Y HN 0.361 nan 8.280 nan 0.000 0.498 67 D N 0.131 120.629 120.400 0.164 0.000 2.182 67 D HA -0.207 4.435 4.640 0.004 0.000 0.201 67 D C 2.253 178.628 176.300 0.125 0.000 0.986 67 D CA 1.297 55.382 54.000 0.142 0.000 0.847 67 D CB -0.594 40.312 40.800 0.176 0.000 0.942 67 D HN 0.519 nan 8.370 nan 0.000 0.467 68 A N 0.575 123.436 122.820 0.069 0.000 1.986 68 A HA -0.186 4.137 4.320 0.004 0.000 0.220 68 A C 2.260 179.856 177.584 0.020 0.000 1.171 68 A CA 2.412 54.475 52.037 0.042 0.000 0.640 68 A CB -0.771 18.239 19.000 0.018 0.000 0.811 68 A HN 0.394 nan 8.150 nan 0.000 0.451 69 T N -4.890 109.645 114.554 -0.032 0.000 3.107 69 T HA 0.221 4.574 4.350 0.004 0.000 0.249 69 T C 0.281 174.983 174.700 0.004 0.000 1.096 69 T CA -0.279 61.787 62.100 -0.057 0.000 1.012 69 T CB -0.348 68.437 68.868 -0.139 0.000 0.977 69 T HN 0.107 nan 8.240 nan 0.000 0.527 70 F N 5.018 124.871 119.950 -0.161 0.000 2.541 70 F HA 0.242 4.772 4.527 0.004 0.000 0.347 70 F C 0.778 176.549 175.800 -0.048 0.000 1.242 70 F CA -2.040 55.897 58.000 -0.106 0.000 1.123 70 F CB 0.154 39.136 39.000 -0.030 0.000 1.354 70 F HN 0.260 nan 8.300 nan 0.000 0.621 71 D N 1.861 122.154 120.400 -0.179 0.000 2.349 71 D HA 0.103 4.746 4.640 0.004 0.000 0.214 71 D C 1.119 177.218 176.300 -0.336 0.000 1.063 71 D CA 0.057 53.938 54.000 -0.199 0.000 0.847 71 D CB -0.236 40.496 40.800 -0.114 0.000 0.933 71 D HN 0.512 nan 8.370 nan 0.000 0.513 72 G N 0.687 109.110 108.800 -0.629 0.000 2.611 72 G HA2 0.105 4.067 3.960 0.004 0.000 0.273 72 G HA3 0.105 4.067 3.960 0.004 0.000 0.273 72 G C -0.146 174.429 174.900 -0.542 0.000 1.305 72 G CA -0.833 43.899 45.100 -0.612 0.000 1.010 72 G HN 0.246 nan 8.290 nan 0.000 0.509 73 R N -0.663 119.601 120.500 -0.394 0.000 2.421 73 R HA 0.218 4.561 4.340 0.004 0.000 0.305 73 R C -1.015 175.181 176.300 -0.173 0.000 1.039 73 R CA -0.447 55.479 56.100 -0.289 0.000 1.003 73 R CB 0.068 30.154 30.300 -0.357 0.000 0.959 73 R HN 0.206 nan 8.270 nan 0.000 0.427 74 L N 4.722 125.924 121.223 -0.036 0.000 2.305 74 L HA 0.259 4.601 4.340 0.004 0.000 0.284 74 L C -0.572 176.468 176.870 0.283 0.000 1.013 74 L CA -0.287 54.629 54.840 0.127 0.000 0.819 74 L CB 1.669 43.807 42.059 0.131 0.000 1.227 74 L HN 0.664 nan 8.230 nan 0.000 0.417 75 Q N 3.203 123.159 119.800 0.260 0.000 2.417 75 Q HA 0.086 4.429 4.340 0.004 0.000 0.241 75 Q C 1.339 177.471 176.000 0.219 0.000 1.008 75 Q CA 0.104 56.077 55.803 0.284 0.000 0.901 75 Q CB 1.292 30.135 28.738 0.175 0.000 1.259 75 Q HN 0.789 nan 8.270 nan 0.000 0.489 76 I N 1.238 121.842 120.570 0.056 0.000 2.151 76 I HA -0.372 3.800 4.170 0.004 0.000 0.243 76 I C 1.248 177.199 176.117 -0.277 0.000 1.080 76 I CA 1.625 62.609 61.300 -0.526 0.000 1.339 76 I CB 0.263 37.755 38.000 -0.846 0.000 1.039 76 I HN 0.626 nan 8.210 nan 0.000 0.409 77 E N 0.868 120.979 120.200 -0.148 0.000 2.160 77 E HA -0.252 4.101 4.350 0.004 0.000 0.195 77 E C 1.996 178.567 176.600 -0.048 0.000 0.991 77 E CA 1.545 57.877 56.400 -0.114 0.000 0.810 77 E CB -0.173 29.495 29.700 -0.054 0.000 0.742 77 E HN 0.618 nan 8.360 nan 0.000 0.466 78 E N -0.010 120.207 120.200 0.029 0.000 2.047 78 E HA -0.164 4.189 4.350 0.004 0.000 0.191 78 E C 2.012 178.676 176.600 0.106 0.000 0.987 78 E CA 0.780 57.234 56.400 0.090 0.000 0.799 78 E CB -0.150 29.648 29.700 0.163 0.000 0.752 78 E HN 0.121 nan 8.360 nan 0.000 0.449 79 L N 1.138 122.436 121.223 0.126 0.000 2.056 79 L HA -0.074 4.268 4.340 0.004 0.000 0.207 79 L C 2.248 179.206 176.870 0.146 0.000 1.078 79 L CA 1.839 56.782 54.840 0.172 0.000 0.749 79 L CB -0.587 41.592 42.059 0.200 0.000 0.901 79 L HN 0.043 nan 8.230 nan 0.000 0.433 80 A N -0.624 122.150 122.820 -0.076 0.000 1.933 80 A HA -0.138 4.185 4.320 0.004 0.000 0.218 80 A C 1.425 178.938 177.584 -0.118 0.000 1.175 80 A CA 1.053 52.858 52.037 -0.387 0.000 0.628 80 A CB -0.813 17.779 19.000 -0.679 0.000 0.814 80 A HN 0.566 nan 8.150 nan 0.000 0.444 84 L N 4.479 125.803 121.223 0.168 0.000 2.334 84 L HA 0.438 4.781 4.340 0.004 0.000 0.277 84 L C -2.118 174.805 176.870 0.088 0.000 1.075 84 L CA -1.561 53.344 54.840 0.108 0.000 0.804 84 L CB 0.339 42.365 42.059 -0.055 0.000 1.174 84 L HN -0.101 nan 8.230 nan 0.000 0.438 85 P HA 0.014 nan 4.420 nan 0.000 0.274 85 P C 0.017 177.354 177.300 0.060 0.000 1.256 85 P CA -0.466 62.684 63.100 0.083 0.000 0.795 85 P CB 0.879 32.638 31.700 0.099 0.000 1.038 86 Q N 0.541 120.373 119.800 0.053 0.000 1.967 86 Q HA -0.253 4.089 4.340 0.004 0.000 0.210 86 Q C 1.833 177.881 176.000 0.080 0.000 1.005 86 Q CA 2.220 58.055 55.803 0.054 0.000 0.862 86 Q CB -0.323 28.434 28.738 0.030 0.000 0.939 86 Q HN 0.416 nan 8.270 nan 0.000 0.417 87 E N -0.164 120.076 120.200 0.066 0.000 2.086 87 E HA -0.243 4.109 4.350 0.004 0.000 0.205 87 E C 2.006 178.680 176.600 0.124 0.000 1.027 87 E CA 1.448 57.899 56.400 0.085 0.000 0.830 87 E CB -0.166 29.584 29.700 0.083 0.000 0.751 87 E HN 0.413 nan 8.360 nan 0.000 0.456 88 E N 0.442 120.698 120.200 0.093 0.000 2.150 88 E HA -0.114 4.239 4.350 0.004 0.000 0.193 88 E C 1.784 178.391 176.600 0.011 0.000 0.985 88 E CA 0.303 56.745 56.400 0.069 0.000 0.814 88 E CB -0.308 29.433 29.700 0.069 0.000 0.752 88 E HN 0.238 nan 8.360 nan 0.000 0.466 89 N N 0.524 119.230 118.700 0.010 0.000 2.062 89 N HA -0.151 4.591 4.740 0.004 0.000 0.191 89 N C 1.829 177.322 175.510 -0.029 0.000 1.042 89 N CA 0.855 53.875 53.050 -0.049 0.000 0.845 89 N CB -0.367 38.113 38.487 -0.013 0.000 1.024 89 N HN 0.129 nan 8.380 nan 0.000 0.424 90 F N 1.763 121.692 119.950 -0.036 0.000 2.202 90 F HA -0.065 4.464 4.527 0.004 0.000 0.301 90 F C 2.170 177.990 175.800 0.034 0.000 1.082 90 F CA 0.933 58.928 58.000 -0.008 0.000 1.313 90 F CB -0.214 38.763 39.000 -0.038 0.000 1.024 90 F HN 0.029 nan 8.300 nan 0.000 0.495 91 L N -0.404 120.778 121.223 -0.069 0.000 2.141 91 L HA -0.179 4.164 4.340 0.004 0.000 0.209 91 L C 2.352 179.152 176.870 -0.116 0.000 1.094 91 L CA 0.639 55.441 54.840 -0.062 0.000 0.763 91 L CB -0.665 41.453 42.059 0.097 0.000 0.908 91 L HN 0.309 nan 8.230 nan 0.000 0.437 92 L N -0.231 120.902 121.223 -0.149 0.000 2.027 92 L HA -0.185 4.158 4.340 0.004 0.000 0.206 92 L C 2.326 179.068 176.870 -0.212 0.000 1.074 92 L CA 1.805 56.540 54.840 -0.175 0.000 0.745 92 L CB -0.399 41.498 42.059 -0.269 0.000 0.898 92 L HN 0.049 nan 8.230 nan 0.000 0.433 93 I N -0.779 119.636 120.570 -0.259 0.000 2.252 93 I HA -0.251 3.921 4.170 0.004 0.000 0.245 93 I C 2.498 178.457 176.117 -0.264 0.000 1.102 93 I CA 1.349 62.508 61.300 -0.234 0.000 1.385 93 I CB -1.403 36.487 38.000 -0.183 0.000 1.064 93 I HN 0.329 nan 8.210 nan 0.000 0.414 94 F N 2.527 122.124 119.950 -0.588 0.000 2.075 94 F HA -0.200 4.329 4.527 0.004 0.000 0.297 94 F C 2.755 178.364 175.800 -0.318 0.000 1.113 94 F CA 1.707 59.374 58.000 -0.556 0.000 1.218 94 F CB -0.366 38.141 39.000 -0.821 0.000 0.984 94 F HN -0.082 nan 8.300 nan 0.000 0.472 95 R N -0.003 120.311 120.500 -0.309 0.000 2.120 95 R HA -0.118 4.225 4.340 0.004 0.000 0.234 95 R C 2.370 178.496 176.300 -0.290 0.000 1.123 95 R CA 1.474 57.394 56.100 -0.300 0.000 0.975 95 R CB -0.359 29.898 30.300 -0.072 0.000 0.866 95 R HN 0.350 nan 8.270 nan 0.000 0.446 96 R N 0.893 121.254 120.500 -0.232 0.000 2.073 96 R HA -0.123 4.219 4.340 0.004 0.000 0.229 96 R C 2.019 178.219 176.300 -0.167 0.000 1.120 96 R CA 1.610 57.613 56.100 -0.162 0.000 0.967 96 R CB -0.057 30.162 30.300 -0.135 0.000 0.862 96 R HN 0.469 nan 8.270 nan 0.000 0.436 97 E N -0.140 119.935 120.200 -0.208 0.000 2.489 97 E HA 0.090 4.443 4.350 0.004 0.000 0.193 97 E C -0.002 176.486 176.600 -0.187 0.000 1.057 97 E CA 0.367 56.686 56.400 -0.135 0.000 0.866 97 E CB 0.646 30.330 29.700 -0.027 0.000 0.916 97 E HN 0.147 nan 8.360 nan 0.000 0.500 98 A N 2.563 125.132 122.820 -0.418 0.000 3.474 98 A HA 0.267 4.589 4.320 0.004 0.000 0.251 98 A C -2.694 174.632 177.584 -0.430 0.000 1.062 98 A CA -1.171 50.626 52.037 -0.399 0.000 0.945 98 A CB 0.291 18.919 19.000 -0.619 0.000 1.296 98 A HN 0.014 nan 8.150 nan 0.000 0.592 99 P HA 0.111 nan 4.420 nan 0.000 0.260 99 P C -0.550 176.647 177.300 -0.172 0.000 1.207 99 P CA 0.675 63.669 63.100 -0.176 0.000 0.780 99 P CB 0.442 32.089 31.700 -0.088 0.000 0.789 100 L N 4.916 126.009 121.223 -0.217 0.000 2.435 100 L HA 0.236 4.579 4.340 0.004 0.000 0.253 100 L C 1.039 177.879 176.870 -0.049 0.000 1.087 100 L CA -0.197 54.450 54.840 -0.322 0.000 0.950 100 L CB 0.755 42.446 42.059 -0.613 0.000 1.304 100 L HN 0.376 nan 8.230 nan 0.000 0.453 101 D N 0.381 120.818 120.400 0.062 0.000 2.894 101 D HA 0.001 4.644 4.640 0.004 0.000 0.248 101 D C -0.134 176.203 176.300 0.061 0.000 1.291 101 D CA -0.214 53.814 54.000 0.046 0.000 0.840 101 D CB 0.508 41.318 40.800 0.017 0.000 1.044 101 D HN 0.252 nan 8.370 nan 0.000 0.484 102 N N 1.325 120.130 118.700 0.175 0.000 2.696 102 N HA -0.013 4.729 4.740 0.004 0.000 0.246 102 N C 0.806 176.287 175.510 -0.047 0.000 1.057 102 N CA -0.256 52.776 53.050 -0.029 0.000 0.867 102 N CB 1.772 40.060 38.487 -0.332 0.000 1.141 102 N HN 0.071 nan 8.380 nan 0.000 0.517 103 S N 1.660 117.244 115.700 -0.192 0.000 2.406 103 S HA -0.092 4.380 4.470 0.004 0.000 0.228 103 S C 1.882 176.424 174.600 -0.096 0.000 1.020 103 S CA 0.999 58.945 58.200 -0.423 0.000 0.965 103 S CB -0.491 62.008 63.200 -1.169 0.000 0.798 103 S HN 0.193 nan 8.310 nan 0.000 0.488 104 V N 2.691 122.665 119.914 0.100 0.000 2.233 104 V HA -0.237 3.885 4.120 0.004 0.000 0.252 104 V C 2.840 178.993 176.094 0.098 0.000 1.063 104 V CA 2.292 64.709 62.300 0.195 0.000 1.032 104 V CB -0.991 30.849 31.823 0.028 0.000 0.645 104 V HN 0.473 nan 8.190 nan 0.000 0.446 105 E N -0.677 119.527 120.200 0.007 0.000 2.208 105 E HA 0.007 4.360 4.350 0.004 0.000 0.193 105 E C 1.061 177.718 176.600 0.096 0.000 0.988 105 E CA 0.162 56.561 56.400 -0.001 0.000 0.828 105 E CB -0.189 29.436 29.700 -0.125 0.000 0.763 105 E HN 0.605 nan 8.360 nan 0.000 0.478 109 I N 1.778 122.403 120.570 0.092 0.000 2.286 109 I HA -0.229 3.944 4.170 0.004 0.000 0.248 109 I C 2.020 178.288 176.117 0.251 0.000 1.115 109 I CA 1.463 62.821 61.300 0.096 0.000 1.392 109 I CB -0.883 37.034 38.000 -0.138 0.000 1.065 109 I HN 0.477 nan 8.210 nan 0.000 0.418 110 W N 2.624 123.963 121.300 0.066 0.000 2.388 110 W HA -0.173 4.490 4.660 0.004 0.000 0.294 110 W C 2.554 179.155 176.519 0.137 0.000 1.212 110 W CA 1.085 58.492 57.345 0.102 0.000 1.271 110 W CB -0.194 29.272 29.460 0.011 0.000 1.126 110 W HN 0.162 nan 8.180 nan 0.000 0.535 111 R N 0.431 121.084 120.500 0.256 0.000 2.105 111 R HA -0.205 4.137 4.340 0.004 0.000 0.239 111 R C 2.306 178.625 176.300 0.031 0.000 1.135 111 R CA 1.846 58.039 56.100 0.154 0.000 0.967 111 R CB -0.624 29.759 30.300 0.137 0.000 0.861 111 R HN 0.131 nan 8.270 nan 0.000 0.442 112 K N 0.314 120.725 120.400 0.019 0.000 2.026 112 K HA -0.177 4.146 4.320 0.004 0.000 0.208 112 K C 1.086 177.555 176.600 -0.220 0.000 1.048 112 K CA 1.543 57.767 56.287 -0.105 0.000 0.929 112 K CB -0.043 32.377 32.500 -0.133 0.000 0.713 112 K HN 0.176 nan 8.250 nan 0.000 0.439 113 Y N -0.261 119.923 120.300 -0.194 0.000 2.466 113 Y HA 0.120 4.673 4.550 0.004 0.000 0.272 113 Y C -0.113 175.556 175.900 -0.384 0.000 1.169 113 Y CA 0.044 57.979 58.100 -0.274 0.000 1.285 113 Y CB 0.569 38.842 38.460 -0.312 0.000 1.078 113 Y HN 0.123 nan 8.280 nan 0.000 0.523 114 D N -0.846 119.414 120.400 -0.234 0.000 3.285 114 D HA 0.302 4.945 4.640 0.004 0.000 0.273 114 D C 0.904 177.200 176.300 -0.005 0.000 1.295 114 D CA 0.196 54.102 54.000 -0.157 0.000 0.762 114 D CB 0.004 40.631 40.800 -0.289 0.000 1.379 114 D HN 0.054 nan 8.370 nan 0.000 0.612 115 A N 0.633 123.445 122.820 -0.014 0.000 2.024 115 A HA -0.141 4.181 4.320 0.004 0.000 0.220 115 A C 1.435 179.047 177.584 0.048 0.000 1.164 115 A CA 1.282 53.329 52.037 0.017 0.000 0.643 115 A CB 0.003 18.997 19.000 -0.012 0.000 0.806 115 A HN 0.397 nan 8.150 nan 0.000 0.451 116 D N -0.728 119.704 120.400 0.054 0.000 2.340 116 D HA 0.169 4.812 4.640 0.004 0.000 0.217 116 D C 0.161 176.522 176.300 0.102 0.000 1.081 116 D CA 0.635 54.674 54.000 0.066 0.000 0.842 116 D CB 0.159 40.988 40.800 0.048 0.000 0.934 116 D HN 0.187 nan 8.370 nan 0.000 0.511 117 S N 0.029 115.815 115.700 0.145 0.000 3.682 117 S HA -0.203 4.270 4.470 0.004 0.000 0.354 117 S C 1.614 176.317 174.600 0.171 0.000 1.034 117 S CA 0.621 58.936 58.200 0.193 0.000 1.084 117 S CB -1.567 61.719 63.200 0.143 0.000 0.903 117 S HN 0.520 nan 8.310 nan 0.000 0.470 118 S N 0.255 116.069 115.700 0.190 0.000 2.447 118 S HA 0.270 4.742 4.470 0.004 0.000 0.233 118 S C 1.828 176.549 174.600 0.202 0.000 1.006 118 S CA 1.069 59.386 58.200 0.195 0.000 0.957 118 S CB -0.198 63.136 63.200 0.224 0.000 0.773 118 S HN 2.172 nan 8.310 nan 0.000 0.507 119 G N -0.621 108.316 108.800 0.227 0.000 2.159 119 G HA2 -0.180 3.782 3.960 0.004 0.000 0.227 119 G HA3 -0.180 3.782 3.960 0.004 0.000 0.227 119 G C -0.185 174.696 174.900 -0.032 0.000 0.986 119 G CA 0.141 45.243 45.100 0.004 0.000 0.651 119 G HN 0.584 nan 8.290 nan 0.000 0.523 120 Y N -0.256 120.268 120.300 0.374 0.000 2.553 120 Y HA 0.701 5.254 4.550 0.004 0.000 0.347 120 Y C 0.400 176.327 175.900 0.046 0.000 1.019 120 Y CA -1.019 57.249 58.100 0.280 0.000 1.032 120 Y CB 1.660 40.178 38.460 0.097 0.000 1.284 120 Y HN 0.387 nan 8.280 nan 0.000 0.466 121 I N -1.016 119.566 120.570 0.020 0.000 2.608 121 I HA 0.655 4.828 4.170 0.004 0.000 0.295 121 I C -0.225 175.828 176.117 -0.107 0.000 1.049 121 I CA -0.909 60.226 61.300 -0.275 0.000 1.063 121 I CB 2.142 39.691 38.000 -0.750 0.000 1.248 121 I HN 0.524 nan 8.210 nan 0.000 0.424 122 S N 4.014 119.670 115.700 -0.073 0.000 2.546 122 S HA 0.230 4.703 4.470 0.004 0.000 0.290 122 S C 1.398 175.969 174.600 -0.048 0.000 1.290 122 S CA 0.238 58.415 58.200 -0.038 0.000 1.069 122 S CB 0.968 64.158 63.200 -0.017 0.000 0.846 122 S HN 0.932 nan 8.310 nan 0.000 0.495 123 A N 4.963 127.768 122.820 -0.025 0.000 2.131 123 A HA 0.098 4.420 4.320 0.004 0.000 0.220 123 A C 2.307 179.886 177.584 -0.008 0.000 1.158 123 A CA 1.633 53.661 52.037 -0.015 0.000 0.665 123 A CB -1.100 17.906 19.000 0.011 0.000 0.795 123 A HN 1.300 nan 8.150 nan 0.000 0.460 124 A N -0.468 122.351 122.820 -0.001 0.000 2.067 124 A HA -0.060 4.262 4.320 0.004 0.000 0.219 124 A C 1.615 179.218 177.584 0.032 0.000 1.158 124 A CA 1.272 53.319 52.037 0.015 0.000 0.661 124 A CB -0.177 18.833 19.000 0.016 0.000 0.801 124 A HN 0.434 nan 8.150 nan 0.000 0.452 125 E N -0.516 119.699 120.200 0.024 0.000 2.465 125 E HA 0.045 4.397 4.350 0.004 0.000 0.191 125 E C 1.411 177.992 176.600 -0.032 0.000 1.053 125 E CA -0.187 56.246 56.400 0.055 0.000 0.869 125 E CB 0.033 29.821 29.700 0.146 0.000 0.977 125 E HN 0.516 nan 8.360 nan 0.000 0.483 126 L N 1.956 123.168 121.223 -0.019 0.000 1.955 126 L HA -0.201 4.141 4.340 0.004 0.000 0.213 126 L C 2.237 179.176 176.870 0.115 0.000 1.072 126 L CA 2.087 56.941 54.840 0.023 0.000 0.755 126 L CB -0.490 41.594 42.059 0.042 0.000 0.888 126 L HN -0.066 nan 8.230 nan 0.000 0.432 127 K N -0.879 119.580 120.400 0.099 0.000 2.103 127 K HA -0.203 4.119 4.320 0.004 0.000 0.207 127 K C 1.933 178.602 176.600 0.116 0.000 1.048 127 K CA 1.570 57.925 56.287 0.114 0.000 0.930 127 K CB -0.111 32.438 32.500 0.082 0.000 0.716 127 K HN 0.452 nan 8.250 nan 0.000 0.444 128 N N 0.347 119.113 118.700 0.110 0.000 2.120 128 N HA -0.182 4.560 4.740 0.004 0.000 0.188 128 N C 1.593 177.166 175.510 0.104 0.000 1.024 128 N CA 1.141 54.279 53.050 0.147 0.000 0.852 128 N CB -0.443 38.189 38.487 0.241 0.000 1.003 128 N HN 0.183 nan 8.380 nan 0.000 0.424 129 F N 1.863 121.655 119.950 -0.264 0.000 2.075 129 F HA -0.033 4.497 4.527 0.004 0.000 0.297 129 F C 2.042 177.769 175.800 -0.122 0.000 1.113 129 F CA 1.110 58.802 58.000 -0.513 0.000 1.218 129 F CB -0.364 38.212 39.000 -0.706 0.000 0.984 129 F HN -0.069 nan 8.300 nan 0.000 0.472 130 L N 0.070 121.356 121.223 0.105 0.000 2.450 130 L HA -0.187 4.155 4.340 0.004 0.000 0.224 130 L C 2.233 179.250 176.870 0.246 0.000 1.149 130 L CA 1.055 56.006 54.840 0.185 0.000 0.816 130 L CB -0.603 41.671 42.059 0.358 0.000 0.932 130 L HN 0.193 nan 8.230 nan 0.000 0.449 131 K N -0.338 120.142 120.400 0.134 0.000 2.076 131 K HA -0.100 4.223 4.320 0.004 0.000 0.204 131 K C 1.601 178.276 176.600 0.125 0.000 1.051 131 K CA 0.947 57.325 56.287 0.151 0.000 0.949 131 K CB 0.033 32.596 32.500 0.106 0.000 0.726 131 K HN 0.209 nan 8.250 nan 0.000 0.443 132 D N 1.183 121.597 120.400 0.024 0.000 2.097 132 D HA -0.150 4.492 4.640 0.004 0.000 0.195 132 D C 1.910 178.185 176.300 -0.042 0.000 0.989 132 D CA 0.812 54.809 54.000 -0.005 0.000 0.827 132 D CB -0.134 40.662 40.800 -0.007 0.000 0.966 132 D HN -0.021 nan 8.370 nan 0.000 0.456 133 L N 0.183 121.284 121.223 -0.203 0.000 2.012 133 L HA -0.173 4.170 4.340 0.004 0.000 0.210 133 L C 2.163 179.060 176.870 0.046 0.000 1.073 133 L CA 1.497 56.246 54.840 -0.151 0.000 0.748 133 L CB -0.824 41.011 42.059 -0.374 0.000 0.891 133 L HN -0.072 nan 8.230 nan 0.000 0.431 134 F N -1.473 118.504 119.950 0.044 0.000 2.171 134 F HA -0.218 4.312 4.527 0.004 0.000 0.300 134 F C 2.229 178.104 175.800 0.125 0.000 1.090 134 F CA 1.403 59.452 58.000 0.080 0.000 1.293 134 F CB -0.568 38.469 39.000 0.062 0.000 1.013 134 F HN 0.152 nan 8.300 nan 0.000 0.486 135 L N 0.025 121.389 121.223 0.236 0.000 2.027 135 L HA -0.186 4.157 4.340 0.004 0.000 0.206 135 L C 2.245 179.175 176.870 0.101 0.000 1.074 135 L CA 1.768 56.696 54.840 0.147 0.000 0.745 135 L CB -0.892 41.225 42.059 0.096 0.000 0.898 135 L HN 0.009 nan 8.230 nan 0.000 0.433 136 Q N -0.787 119.058 119.800 0.075 0.000 2.291 136 Q HA -0.166 4.177 4.340 0.004 0.000 0.206 136 Q C 1.810 177.742 176.000 -0.112 0.000 0.976 136 Q CA 1.395 57.181 55.803 -0.029 0.000 0.875 136 Q CB -0.605 28.087 28.738 -0.077 0.000 0.927 136 Q HN 0.684 nan 8.270 nan 0.000 0.450 137 H N -0.002 119.060 119.070 -0.013 0.000 2.533 137 H HA 0.183 4.742 4.556 0.004 0.000 0.271 137 H C 0.290 175.638 175.328 0.033 0.000 1.000 137 H CA 0.091 56.131 56.048 -0.013 0.000 1.149 137 H CB 0.246 29.965 29.762 -0.071 0.000 1.375 137 H HN 0.112 nan 8.280 nan 0.000 0.582 138 K N 0.080 120.557 120.400 0.128 0.000 3.185 138 K HA -0.212 4.111 4.320 0.004 0.000 0.298 138 K C -0.462 176.224 176.600 0.143 0.000 1.178 138 K CA 0.736 57.087 56.287 0.106 0.000 0.882 138 K CB -0.595 31.942 32.500 0.061 0.000 1.218 138 K HN 0.290 nan 8.250 nan 0.000 0.454 139 K N 1.681 122.216 120.400 0.225 0.000 2.234 139 K HA 0.247 4.569 4.320 0.004 0.000 0.282 139 K C -0.028 176.729 176.600 0.261 0.000 1.039 139 K CA -0.143 56.302 56.287 0.263 0.000 0.928 139 K CB 1.245 33.967 32.500 0.371 0.000 1.039 139 K HN 0.046 nan 8.250 nan 0.000 0.470 140 K N 3.168 123.650 120.400 0.137 0.000 2.207 140 K HA 0.541 4.863 4.320 0.004 0.000 0.255 140 K C 0.062 176.645 176.600 -0.029 0.000 0.941 140 K CA -0.608 55.705 56.287 0.042 0.000 0.825 140 K CB 1.347 33.864 32.500 0.029 0.000 1.119 140 K HN 0.555 nan 8.250 nan 0.000 0.430 141 I N -1.387 119.100 120.570 -0.139 0.000 3.074 141 I HA 0.584 4.756 4.170 0.004 0.000 0.310 141 I C -2.652 173.383 176.117 -0.135 0.000 1.153 141 I CA -2.944 58.261 61.300 -0.158 0.000 0.993 141 I CB 1.524 39.351 38.000 -0.288 0.000 1.237 141 I HN 0.308 nan 8.210 nan 0.000 0.443 142 P HA 0.244 nan 4.420 nan 0.000 0.269 142 P C -2.063 175.169 177.300 -0.113 0.000 1.215 142 P CA -1.116 61.927 63.100 -0.094 0.000 0.780 142 P CB 0.094 31.743 31.700 -0.085 0.000 0.898 143 P HA -0.214 nan 4.420 nan 0.000 0.216 143 P C 0.699 177.950 177.300 -0.081 0.000 1.150 143 P CA 1.566 64.624 63.100 -0.070 0.000 0.837 143 P CB 0.149 31.822 31.700 -0.045 0.000 0.786 144 N N -0.006 118.640 118.700 -0.090 0.000 2.106 144 N HA -0.094 4.649 4.740 0.004 0.000 0.188 144 N C 1.757 177.168 175.510 -0.165 0.000 1.029 144 N CA 1.048 54.038 53.050 -0.100 0.000 0.848 144 N CB -0.602 37.834 38.487 -0.084 0.000 1.007 144 N HN 0.021 nan 8.380 nan 0.000 0.423 145 K N 0.689 120.949 120.400 -0.233 0.000 2.103 145 K HA -0.081 4.241 4.320 0.004 0.000 0.207 145 K C 1.875 178.160 176.600 -0.526 0.000 1.048 145 K CA 0.490 56.495 56.287 -0.469 0.000 0.930 145 K CB -0.681 31.553 32.500 -0.443 0.000 0.716 145 K HN 0.176 nan 8.250 nan 0.000 0.444 146 L N 1.713 122.798 121.223 -0.231 0.000 2.083 146 L HA -0.164 4.179 4.340 0.004 0.000 0.209 146 L C 1.654 178.535 176.870 0.019 0.000 1.083 146 L CA 1.883 56.696 54.840 -0.046 0.000 0.752 146 L CB -0.481 41.538 42.059 -0.066 0.000 0.899 146 L HN 0.071 nan 8.230 nan 0.000 0.433 147 D N -0.311 120.062 120.400 -0.045 0.000 2.077 147 D HA -0.251 4.392 4.640 0.004 0.000 0.193 147 D C 1.990 178.286 176.300 -0.007 0.000 0.989 147 D CA 1.622 55.612 54.000 -0.017 0.000 0.831 147 D CB -0.148 40.629 40.800 -0.038 0.000 0.979 147 D HN 0.541 nan 8.370 nan 0.000 0.449 148 E N -0.418 119.742 120.200 -0.067 0.000 2.086 148 E HA -0.255 4.098 4.350 0.004 0.000 0.200 148 E C 2.148 178.809 176.600 0.102 0.000 1.012 148 E CA 1.217 57.595 56.400 -0.036 0.000 0.812 148 E CB -0.130 29.503 29.700 -0.111 0.000 0.743 148 E HN 0.275 nan 8.360 nan 0.000 0.453 149 Y N 1.018 121.394 120.300 0.128 0.000 2.114 149 Y HA -0.171 4.382 4.550 0.004 0.000 0.284 149 Y C 2.788 178.717 175.900 0.048 0.000 1.143 149 Y CA 1.648 59.856 58.100 0.180 0.000 1.135 149 Y CB -1.161 37.488 38.460 0.314 0.000 0.980 149 Y HN 0.101 nan 8.280 nan 0.000 0.499 150 T N 0.062 114.755 114.554 0.232 0.000 2.684 150 T HA -0.182 4.171 4.350 0.004 0.000 0.267 150 T C 1.389 176.109 174.700 0.035 0.000 1.036 150 T CA 1.806 63.982 62.100 0.127 0.000 1.148 150 T CB -0.382 68.550 68.868 0.107 0.000 0.863 150 T HN 0.299 nan 8.240 nan 0.000 0.436 151 D N 1.322 121.728 120.400 0.010 0.000 2.183 151 D HA 0.160 4.802 4.640 0.004 0.000 0.203 151 D C 1.246 177.471 176.300 -0.124 0.000 0.969 151 D CA 0.478 54.452 54.000 -0.044 0.000 0.842 151 D CB -0.352 40.427 40.800 -0.034 0.000 0.957 151 D HN 0.435 nan 8.370 nan 0.000 0.484 156 I N -1.387 118.972 120.570 -0.351 0.000 3.968 156 I HA 0.247 4.420 4.170 0.004 0.000 0.328 156 I C 0.586 176.696 176.117 -0.012 0.000 1.290 156 I CA 0.293 61.436 61.300 -0.261 0.000 1.163 156 I CB 0.195 37.962 38.000 -0.389 0.000 1.024 156 I HN -0.094 nan 8.210 nan 0.000 0.413 157 F N 1.159 121.094 119.950 -0.026 0.000 2.724 157 F HA 0.304 4.833 4.527 0.004 0.000 0.306 157 F C 0.475 176.279 175.800 0.007 0.000 1.100 157 F CA -0.699 57.299 58.000 -0.003 0.000 1.255 157 F CB 0.002 39.001 39.000 -0.002 0.000 1.072 157 F HN 0.089 nan 8.300 nan 0.000 0.589 158 D N -0.172 120.318 120.400 0.150 0.000 2.945 158 D HA 0.187 4.829 4.640 0.004 0.000 0.369 158 D C 1.055 177.380 176.300 0.042 0.000 1.294 158 D CA 0.181 54.234 54.000 0.089 0.000 0.778 158 D CB 0.229 41.069 40.800 0.068 0.000 1.188 158 D HN -0.053 nan 8.370 nan 0.000 0.479 159 K N -0.226 120.200 120.400 0.044 0.000 2.007 159 K HA -0.075 4.247 4.320 0.004 0.000 0.206 159 K C 1.789 178.401 176.600 0.020 0.000 1.047 159 K CA 0.386 56.685 56.287 0.020 0.000 0.937 159 K CB -0.130 32.384 32.500 0.022 0.000 0.718 159 K HN 0.143 nan 8.250 nan 0.000 0.438 160 N N 2.028 120.746 118.700 0.031 0.000 2.322 160 N HA -0.218 4.524 4.740 0.004 0.000 0.189 160 N C -0.132 175.386 175.510 0.014 0.000 1.012 160 N CA 1.029 54.092 53.050 0.023 0.000 0.880 160 N CB 0.030 38.534 38.487 0.029 0.000 0.967 160 N HN 0.126 nan 8.380 nan 0.000 0.439 161 K N 0.194 120.604 120.400 0.017 0.000 3.035 161 K HA -0.196 4.126 4.320 0.004 0.000 0.262 161 K C -0.403 176.199 176.600 0.003 0.000 1.024 161 K CA 1.148 57.440 56.287 0.009 0.000 0.748 161 K CB -1.527 30.974 32.500 0.002 0.000 1.247 161 K HN 0.623 nan 8.250 nan 0.000 0.482 162 D N -1.048 119.354 120.400 0.003 0.000 2.336 162 D HA 0.137 4.779 4.640 0.004 0.000 0.229 162 D C 1.115 177.402 176.300 -0.021 0.000 1.061 162 D CA 0.498 54.490 54.000 -0.014 0.000 0.875 162 D CB 0.313 41.099 40.800 -0.024 0.000 0.904 162 D HN 0.388 nan 8.370 nan 0.000 0.525 163 G N 0.006 108.802 108.800 -0.007 0.000 2.148 163 G HA2 -0.334 3.628 3.960 0.004 0.000 0.254 163 G HA3 -0.334 3.628 3.960 0.004 0.000 0.254 163 G C 0.158 175.052 174.900 -0.010 0.000 0.981 163 G CA -0.086 45.009 45.100 -0.009 0.000 0.670 163 G HN 0.460 nan 8.290 nan 0.000 0.528 164 R N -0.872 119.628 120.500 0.000 0.000 2.628 164 R HA 0.694 5.036 4.340 0.004 0.000 0.288 164 R C -0.290 176.072 176.300 0.103 0.000 0.980 164 R CA -0.800 55.313 56.100 0.022 0.000 0.891 164 R CB 1.454 31.719 30.300 -0.058 0.000 1.188 164 R HN 0.161 nan 8.270 nan 0.000 0.450 165 L N 1.385 122.683 121.223 0.125 0.000 2.325 165 L HA 0.443 4.785 4.340 0.004 0.000 0.278 165 L C -0.187 176.818 176.870 0.226 0.000 1.023 165 L CA -0.794 54.127 54.840 0.136 0.000 0.811 165 L CB 1.597 43.692 42.059 0.061 0.000 1.249 165 L HN 0.489 nan 8.230 nan 0.000 0.431 166 D N 1.372 121.842 120.400 0.116 0.000 2.175 166 D HA 0.105 4.748 4.640 0.004 0.000 0.248 166 D C 0.662 176.854 176.300 -0.179 0.000 1.047 166 D CA -0.518 53.449 54.000 -0.055 0.000 0.883 166 D CB 2.200 42.907 40.800 -0.156 0.000 1.180 166 D HN 0.419 nan 8.370 nan 0.000 0.438 167 L N 4.932 125.951 121.223 -0.340 0.000 2.079 167 L HA -0.197 4.146 4.340 0.004 0.000 0.210 167 L C 1.481 178.040 176.870 -0.519 0.000 1.081 167 L CA 1.749 56.125 54.840 -0.773 0.000 0.752 167 L CB -0.729 40.662 42.059 -1.113 0.000 0.896 167 L HN 0.410 nan 8.230 nan 0.000 0.433 168 N N 0.063 118.500 118.700 -0.438 0.000 2.348 168 N HA -0.168 4.575 4.740 0.004 0.000 0.185 168 N C 1.357 176.665 175.510 -0.337 0.000 1.019 168 N CA 1.442 54.274 53.050 -0.363 0.000 0.880 168 N CB -0.324 37.985 38.487 -0.296 0.000 0.965 168 N HN 0.551 nan 8.380 nan 0.000 0.437 169 D N 0.090 120.234 120.400 -0.427 0.000 2.290 169 D HA 0.093 4.736 4.640 0.004 0.000 0.224 169 D C 2.161 177.937 176.300 -0.873 0.000 0.967 169 D CA 0.190 53.768 54.000 -0.703 0.000 0.893 169 D CB -0.123 40.072 40.800 -1.009 0.000 1.037 169 D HN 0.134 nan 8.370 nan 0.000 0.477 170 L N 1.287 122.111 121.223 -0.664 0.000 2.131 170 L HA -0.130 4.212 4.340 0.004 0.000 0.210 170 L C 2.488 179.390 176.870 0.054 0.000 1.092 170 L CA 0.925 55.629 54.840 -0.226 0.000 0.759 170 L CB -0.352 41.748 42.059 0.069 0.000 0.903 170 L HN -0.034 nan 8.230 nan 0.000 0.435 171 A N -0.006 122.752 122.820 -0.103 0.000 2.076 171 A HA -0.205 4.118 4.320 0.004 0.000 0.220 171 A C 2.278 179.722 177.584 -0.233 0.000 1.160 171 A CA 1.324 53.124 52.037 -0.395 0.000 0.653 171 A CB -0.491 18.279 19.000 -0.384 0.000 0.801 171 A HN 0.375 nan 8.150 nan 0.000 0.455 172 R N -0.109 120.313 120.500 -0.129 0.000 2.280 172 R HA 0.012 4.354 4.340 0.004 0.000 0.207 172 R C 1.767 178.115 176.300 0.080 0.000 1.043 172 R CA 1.127 57.217 56.100 -0.018 0.000 1.006 172 R CB -0.519 29.799 30.300 0.031 0.000 0.885 172 R HN 0.872 nan 8.270 nan 0.000 0.467 173 I N -1.638 119.002 120.570 0.116 0.000 3.291 173 I HA 0.027 4.199 4.170 0.004 0.000 0.279 173 I C 0.344 176.586 176.117 0.208 0.000 1.294 173 I CA 0.306 61.719 61.300 0.188 0.000 1.428 173 I CB -0.075 38.000 38.000 0.125 0.000 1.070 173 I HN -0.083 nan 8.210 nan 0.000 0.478 174 L N 2.423 123.684 121.223 0.063 0.000 2.456 174 L HA 0.282 4.624 4.340 0.004 0.000 0.272 174 L C 0.819 177.702 176.870 0.022 0.000 1.189 174 L CA -0.320 54.524 54.840 0.007 0.000 0.846 174 L CB 0.784 42.778 42.059 -0.110 0.000 1.111 174 L HN 0.229 nan 8.230 nan 0.000 0.475 175 A N 6.310 129.128 122.820 -0.003 0.000 3.015 175 A HA 0.574 4.897 4.320 0.004 0.000 0.293 175 A C -0.384 177.201 177.584 0.002 0.000 1.572 175 A CA -0.285 51.747 52.037 -0.008 0.000 1.274 175 A CB -0.585 18.388 19.000 -0.046 0.000 1.156 175 A HN 0.590 nan 8.150 nan 0.000 0.562 176 L N 1.588 122.820 121.223 0.015 0.000 2.376 176 L HA 0.276 4.619 4.340 0.004 0.000 0.275 176 L C 1.103 177.994 176.870 0.035 0.000 0.987 176 L CA -0.531 54.322 54.840 0.022 0.000 0.828 176 L CB 1.794 43.870 42.059 0.028 0.000 1.249 176 L HN 0.701 nan 8.230 nan 0.000 0.409 177 Q N 1.369 121.192 119.800 0.037 0.000 2.112 177 Q HA -0.142 4.200 4.340 0.004 0.000 0.206 177 Q C -0.224 175.801 176.000 0.042 0.000 0.987 177 Q CA 1.498 57.328 55.803 0.045 0.000 0.858 177 Q CB 0.087 28.850 28.738 0.042 0.000 0.905 177 Q HN 0.573 nan 8.270 nan 0.000 0.420 178 E N 1.397 121.620 120.200 0.039 0.000 2.346 178 E HA 0.162 4.515 4.350 0.004 0.000 0.239 178 E C -1.123 175.506 176.600 0.048 0.000 0.943 178 E CA -0.417 56.006 56.400 0.038 0.000 0.751 178 E CB 0.672 30.394 29.700 0.036 0.000 1.241 178 E HN 0.110 nan 8.360 nan 0.000 0.423 179 N N 3.279 122.005 118.700 0.044 0.000 2.440 179 N HA -0.074 4.669 4.740 0.004 0.000 0.265 179 N C 1.021 176.555 175.510 0.041 0.000 1.239 179 N CA 0.025 53.118 53.050 0.072 0.000 0.909 179 N CB 0.363 38.862 38.487 0.020 0.000 1.066 179 N HN 0.418 nan 8.380 nan 0.000 0.474 180 F N 4.034 123.894 119.950 -0.149 0.000 2.167 180 F HA -0.241 4.289 4.527 0.005 0.000 0.301 180 F C 1.514 177.215 175.800 -0.165 0.000 1.066 180 F CA 1.386 59.273 58.000 -0.189 0.000 1.285 180 F CB -0.458 38.342 39.000 -0.334 0.000 1.032 180 F HN 0.509 nan 8.300 nan 0.000 0.495 181 L N -0.260 120.155 121.223 -1.346 0.000 2.519 181 L HA 0.326 4.668 4.340 0.004 0.000 0.194 181 L C 1.210 177.781 176.870 -0.498 0.000 1.072 181 L CA 0.104 54.233 54.840 -1.186 0.000 0.845 181 L CB -0.146 40.810 42.059 -1.839 0.000 1.138 181 L HN 0.033 nan 8.230 nan 0.000 0.487 182 L N 2.167 123.154 121.223 -0.394 0.000 4.718 182 L HA -0.104 4.238 4.340 0.004 0.000 0.248 182 L C 0.664 177.526 176.870 -0.014 0.000 1.569 182 L CA 0.419 55.160 54.840 -0.164 0.000 0.972 182 L CB -0.849 41.141 42.059 -0.115 0.000 1.444 182 L HN 0.551 nan 8.230 nan 0.000 0.429 183 Q N -0.583 119.300 119.800 0.138 0.000 2.189 183 Q HA 0.283 4.625 4.340 0.004 0.000 0.223 183 Q C 0.035 176.188 176.000 0.254 0.000 0.828 183 Q CA -0.030 55.892 55.803 0.197 0.000 0.967 183 Q CB 0.687 29.549 28.738 0.206 0.000 1.139 183 Q HN 0.456 nan 8.270 nan 0.000 0.497 184 F N 0.891 120.795 119.950 -0.077 0.000 2.509 184 F HA 0.415 4.944 4.527 0.004 0.000 0.334 184 F C 0.832 176.600 175.800 -0.053 0.000 1.060 184 F CA -1.436 56.530 58.000 -0.058 0.000 0.997 184 F CB 1.103 40.063 39.000 -0.066 0.000 1.271 184 F HN -0.292 nan 8.300 nan 0.000 0.488 188 A N 0.418 123.261 122.820 0.038 0.000 2.200 188 A HA -0.185 4.137 4.320 0.004 0.000 0.210 188 A C 1.938 179.545 177.584 0.038 0.000 1.266 188 A CA 3.189 55.248 52.037 0.038 0.000 0.839 188 A CB -1.615 17.408 19.000 0.038 0.000 0.813 188 A HN 0.670 nan 8.150 nan 0.000 0.520 189 S N -0.460 115.263 115.700 0.038 0.000 2.561 189 S HA 0.047 4.519 4.470 0.004 0.000 0.225 189 S C 1.880 176.507 174.600 0.045 0.000 0.977 189 S CA 0.727 58.952 58.200 0.041 0.000 0.926 189 S CB -0.078 63.145 63.200 0.039 0.000 0.769 189 S HN 0.547 nan 8.310 nan 0.000 0.533 190 S N 1.798 117.523 115.700 0.043 0.000 2.440 190 S HA -0.124 4.348 4.470 0.004 0.000 0.238 190 S C 1.668 176.301 174.600 0.055 0.000 1.010 190 S CA 1.054 59.283 58.200 0.048 0.000 0.972 190 S CB -0.119 63.108 63.200 0.044 0.000 0.774 190 S HN 0.539 nan 8.310 nan 0.000 0.501 191 Q N -0.446 119.380 119.800 0.043 0.000 2.319 191 Q HA 0.203 4.545 4.340 0.004 0.000 0.202 191 Q C 1.525 177.555 176.000 0.049 0.000 0.896 191 Q CA 0.109 55.930 55.803 0.031 0.000 0.942 191 Q CB 0.416 29.159 28.738 0.007 0.000 1.083 191 Q HN 0.344 nan 8.270 nan 0.000 0.510 192 V N -0.258 119.692 119.914 0.060 0.000 2.543 192 V HA -0.080 4.043 4.120 0.004 0.000 0.232 192 V C 1.808 177.955 176.094 0.087 0.000 1.087 192 V CA 0.662 63.006 62.300 0.072 0.000 1.113 192 V CB -0.387 31.472 31.823 0.061 0.000 0.779 192 V HN 0.142 nan 8.190 nan 0.000 0.495 193 E N 0.818 121.062 120.200 0.074 0.000 2.136 193 E HA -0.317 4.036 4.350 0.004 0.000 0.202 193 E C 2.220 178.881 176.600 0.102 0.000 1.019 193 E CA 1.948 58.393 56.400 0.076 0.000 0.819 193 E CB -0.484 29.250 29.700 0.056 0.000 0.739 193 E HN 0.465 nan 8.360 nan 0.000 0.458 194 R N 1.069 121.636 120.500 0.111 0.000 2.127 194 R HA -0.151 4.192 4.340 0.004 0.000 0.238 194 R C 2.284 178.718 176.300 0.225 0.000 1.134 194 R CA 1.696 57.886 56.100 0.150 0.000 0.975 194 R CB -0.013 30.379 30.300 0.153 0.000 0.865 194 R HN 0.037 nan 8.270 nan 0.000 0.447 195 K N 0.210 120.738 120.400 0.212 0.000 2.007 195 K HA -0.116 4.206 4.320 0.004 0.000 0.206 195 K C 2.183 178.979 176.600 0.327 0.000 1.047 195 K CA 1.219 57.702 56.287 0.327 0.000 0.937 195 K CB -0.001 32.645 32.500 0.245 0.000 0.718 195 K HN 0.124 nan 8.250 nan 0.000 0.438 196 R N 0.778 121.396 120.500 0.197 0.000 2.115 196 R HA -0.192 4.151 4.340 0.004 0.000 0.239 196 R C 1.947 178.328 176.300 0.134 0.000 1.133 196 R CA 2.236 58.419 56.100 0.138 0.000 0.935 196 R CB -0.498 29.859 30.300 0.095 0.000 0.853 196 R HN 0.283 nan 8.270 nan 0.000 0.433 197 D N -0.422 120.062 120.400 0.141 0.000 2.218 197 D HA -0.150 4.492 4.640 0.004 0.000 0.204 197 D C 1.415 177.827 176.300 0.186 0.000 0.976 197 D CA 0.806 54.877 54.000 0.117 0.000 0.853 197 D CB -0.104 40.749 40.800 0.088 0.000 0.939 197 D HN 0.151 nan 8.370 nan 0.000 0.481 198 F N 1.483 121.525 119.950 0.153 0.000 2.187 198 F HA -0.039 4.491 4.527 0.004 0.000 0.295 198 F C 1.935 177.929 175.800 0.324 0.000 1.091 198 F CA 0.986 59.149 58.000 0.272 0.000 1.308 198 F CB -0.034 39.133 39.000 0.277 0.000 1.030 198 F HN -0.219 nan 8.300 nan 0.000 0.487 199 E N 1.345 121.476 120.200 -0.116 0.000 2.017 199 E HA -0.212 4.141 4.350 0.004 0.000 0.193 199 E C 2.119 178.685 176.600 -0.056 0.000 0.997 199 E CA 1.738 58.009 56.400 -0.214 0.000 0.804 199 E CB -0.567 29.126 29.700 -0.012 0.000 0.757 199 E HN 0.513 nan 8.360 nan 0.000 0.448 200 K N 0.319 120.729 120.400 0.016 0.000 2.147 200 K HA -0.033 4.289 4.320 0.004 0.000 0.205 200 K C 2.295 178.926 176.600 0.051 0.000 1.049 200 K CA 0.810 57.114 56.287 0.029 0.000 0.936 200 K CB -0.101 32.409 32.500 0.017 0.000 0.722 200 K HN 0.114 nan 8.250 nan 0.000 0.446 201 I N -0.010 120.612 120.570 0.086 0.000 2.500 201 I HA -0.181 3.992 4.170 0.004 0.000 0.252 201 I C 1.979 178.314 176.117 0.364 0.000 1.142 201 I CA 0.679 62.072 61.300 0.153 0.000 1.451 201 I CB 0.005 38.034 38.000 0.047 0.000 1.093 201 I HN 0.043 nan 8.210 nan 0.000 0.430 202 F N 1.472 121.541 119.950 0.198 0.000 2.456 202 F HA -0.007 4.522 4.527 0.004 0.000 0.298 202 F C 2.302 178.149 175.800 0.077 0.000 1.104 202 F CA 0.832 58.934 58.000 0.170 0.000 1.435 202 F CB -0.094 38.737 39.000 -0.280 0.000 1.078 202 F HN -0.025 nan 8.300 nan 0.000 0.546 203 A N -0.137 122.738 122.820 0.092 0.000 1.855 203 A HA -0.226 4.096 4.320 0.004 0.000 0.215 203 A C 2.030 179.584 177.584 -0.050 0.000 1.191 203 A CA 1.892 53.952 52.037 0.038 0.000 0.613 203 A CB -1.395 17.636 19.000 0.052 0.000 0.829 203 A HN 0.596 nan 8.150 nan 0.000 0.442 204 H N -1.298 117.677 119.070 -0.157 0.000 2.257 204 H HA -0.258 4.301 4.556 0.004 0.000 0.292 204 H C 1.816 176.951 175.328 -0.323 0.000 1.075 204 H CA 2.690 58.567 56.048 -0.285 0.000 1.212 204 H CB -0.746 28.738 29.762 -0.463 0.000 1.354 204 H HN 0.489 nan 8.280 nan 0.000 0.497 205 Y N -0.059 120.053 120.300 -0.314 0.000 2.193 205 Y HA -0.137 4.415 4.550 0.004 0.000 0.285 205 Y C 1.467 177.168 175.900 -0.332 0.000 1.166 205 Y CA 1.582 59.472 58.100 -0.350 0.000 1.181 205 Y CB -0.503 37.880 38.460 -0.127 0.000 0.976 205 Y HN 0.364 nan 8.280 nan 0.000 0.520 206 D N 0.216 120.458 120.400 -0.264 0.000 2.801 206 D HA 0.054 4.696 4.640 0.004 0.000 0.232 206 D C 1.225 177.440 176.300 -0.142 0.000 1.128 206 D CA 0.111 53.968 54.000 -0.239 0.000 1.003 206 D CB -0.154 40.418 40.800 -0.379 0.000 1.110 206 D HN 0.017 nan 8.370 nan 0.000 0.477 207 V N 0.785 120.614 119.914 -0.142 0.000 2.380 207 V HA -0.241 3.881 4.120 0.004 0.000 0.251 207 V C 2.208 178.266 176.094 -0.059 0.000 1.063 207 V CA 1.817 64.051 62.300 -0.111 0.000 1.055 207 V CB -0.349 31.404 31.823 -0.117 0.000 0.657 207 V HN 0.392 nan 8.190 nan 0.000 0.455 208 S N -1.153 114.521 115.700 -0.042 0.000 2.561 208 S HA 0.066 4.538 4.470 0.004 0.000 0.225 208 S C 0.872 175.472 174.600 -0.001 0.000 0.977 208 S CA -0.018 58.172 58.200 -0.017 0.000 0.926 208 S CB -0.174 63.020 63.200 -0.010 0.000 0.769 208 S HN 0.611 nan 8.310 nan 0.000 0.533 209 R N 0.485 120.984 120.500 -0.000 0.000 3.525 209 R HA -0.177 4.165 4.340 0.004 0.000 0.276 209 R C 1.053 177.385 176.300 0.053 0.000 1.116 209 R CA 0.917 57.036 56.100 0.033 0.000 0.745 209 R CB -2.880 27.438 30.300 0.030 0.000 1.185 209 R HN 0.672 nan 8.270 nan 0.000 0.454 210 T N -4.446 110.140 114.554 0.053 0.000 2.706 210 T HA 0.166 4.519 4.350 0.004 0.000 0.255 210 T C 1.565 176.320 174.700 0.092 0.000 1.048 210 T CA 1.263 63.399 62.100 0.060 0.000 1.153 210 T CB 0.237 69.133 68.868 0.047 0.000 0.865 210 T HN 0.589 nan 8.240 nan 0.000 0.414 211 G N 0.509 109.393 108.800 0.140 0.000 3.509 211 G HA2 0.400 4.362 3.960 0.004 0.000 0.220 211 G HA3 0.400 4.362 3.960 0.004 0.000 0.220 211 G C -0.006 175.045 174.900 0.252 0.000 0.951 211 G CA 0.028 45.234 45.100 0.177 0.000 0.844 211 G HN 1.029 nan 8.290 nan 0.000 0.568 212 A N 0.129 123.070 122.820 0.201 0.000 2.498 212 A HA 0.885 5.208 4.320 0.004 0.000 0.298 212 A C -0.900 176.742 177.584 0.097 0.000 1.075 212 A CA -0.582 51.567 52.037 0.187 0.000 0.714 212 A CB 1.334 20.397 19.000 0.105 0.000 1.299 212 A HN 0.497 nan 8.150 nan 0.000 0.407 213 L N 0.942 122.203 121.223 0.065 0.000 2.334 213 L HA 0.671 5.014 4.340 0.004 0.000 0.272 213 L C -0.045 176.830 176.870 0.008 0.000 1.020 213 L CA -0.539 54.289 54.840 -0.020 0.000 0.812 213 L CB 1.838 43.848 42.059 -0.082 0.000 1.264 213 L HN 0.952 nan 8.230 nan 0.000 0.439 214 E N 0.810 121.010 120.200 0.000 0.000 2.308 214 E HA 0.602 4.954 4.350 0.004 0.000 0.275 214 E C 0.144 176.747 176.600 0.005 0.000 0.890 214 E CA -0.413 55.993 56.400 0.010 0.000 0.754 214 E CB 2.023 31.731 29.700 0.013 0.000 1.207 214 E HN 0.684 nan 8.360 nan 0.000 0.426 215 G N 3.811 112.617 108.800 0.011 0.000 2.602 215 G HA2 -0.338 3.625 3.960 0.004 0.000 0.310 215 G HA3 -0.338 3.625 3.960 0.004 0.000 0.310 215 G C -0.882 174.019 174.900 0.000 0.000 1.183 215 G CA 0.461 45.568 45.100 0.010 0.000 0.979 215 G HN 0.633 nan 8.290 nan 0.000 0.545 216 P HA -0.099 nan 4.420 nan 0.000 0.216 216 P C 1.432 178.707 177.300 -0.042 0.000 1.153 216 P CA 2.323 65.422 63.100 -0.002 0.000 0.858 216 P CB -0.303 31.410 31.700 0.021 0.000 0.789 217 E N -0.129 120.055 120.200 -0.027 0.000 2.049 217 E HA -0.132 4.221 4.350 0.004 0.000 0.198 217 E C 2.203 178.692 176.600 -0.185 0.000 1.007 217 E CA 1.363 57.723 56.400 -0.068 0.000 0.809 217 E CB -0.730 28.963 29.700 -0.012 0.000 0.749 217 E HN 0.061 nan 8.360 nan 0.000 0.450 218 V N 2.128 122.000 119.914 -0.069 0.000 2.490 218 V HA -0.237 3.886 4.120 0.004 0.000 0.250 218 V C 1.671 177.771 176.094 0.009 0.000 1.061 218 V CA 1.859 64.154 62.300 -0.008 0.000 1.064 218 V CB -0.453 31.389 31.823 0.032 0.000 0.670 218 V HN 0.233 nan 8.190 nan 0.000 0.461 219 D N 0.589 120.963 120.400 -0.044 0.000 2.137 219 D HA -0.059 4.583 4.640 0.004 0.000 0.202 219 D C 2.240 178.460 176.300 -0.133 0.000 0.970 219 D CA 1.542 55.519 54.000 -0.038 0.000 0.837 219 D CB -0.448 40.341 40.800 -0.020 0.000 0.981 219 D HN 0.473 nan 8.370 nan 0.000 0.475 220 G N 0.576 109.202 108.800 -0.291 0.000 2.418 220 G HA2 -0.274 3.688 3.960 0.004 0.000 0.217 220 G HA3 -0.274 3.688 3.960 0.004 0.000 0.217 220 G C 1.480 175.934 174.900 -0.744 0.000 1.158 220 G CA 0.312 45.124 45.100 -0.479 0.000 0.771 220 G HN 0.213 nan 8.290 nan 0.000 0.545 221 F N 1.330 120.663 119.950 -1.030 0.000 2.069 221 F HA -0.120 4.410 4.527 0.005 0.000 0.298 221 F C 2.716 178.445 175.800 -0.118 0.000 1.113 221 F CA 1.670 59.406 58.000 -0.440 0.000 1.214 221 F CB -0.538 38.348 39.000 -0.190 0.000 0.978 221 F HN 0.009 nan 8.300 nan 0.000 0.474 222 V N 1.093 121.072 119.914 0.108 0.000 2.220 222 V HA -0.430 3.693 4.120 0.004 0.000 0.250 222 V C 2.533 178.498 176.094 -0.217 0.000 1.056 222 V CA 2.690 64.995 62.300 0.009 0.000 1.016 222 V CB -0.917 30.932 31.823 0.042 0.000 0.639 222 V HN 0.403 nan 8.190 nan 0.000 0.446 223 K N -0.553 119.741 120.400 -0.176 0.000 2.103 223 K HA -0.153 4.169 4.320 0.004 0.000 0.207 223 K C 0.659 177.160 176.600 -0.166 0.000 1.048 223 K CA 1.557 57.743 56.287 -0.167 0.000 0.930 223 K CB -0.109 32.330 32.500 -0.103 0.000 0.716 223 K HN 0.540 nan 8.250 nan 0.000 0.444 228 L N 0.330 121.465 121.223 -0.146 0.000 2.354 228 L HA 0.399 4.742 4.340 0.004 0.000 0.212 228 L C 2.095 178.892 176.870 -0.122 0.000 1.091 228 L CA 0.512 55.285 54.840 -0.111 0.000 0.828 228 L CB -0.727 41.283 42.059 -0.081 0.000 0.973 228 L HN 0.096 nan 8.230 nan 0.000 0.461 229 V N -0.315 119.492 119.914 -0.178 0.000 2.221 229 V HA -0.024 4.099 4.120 0.004 0.000 0.242 229 V C 1.419 177.381 176.094 -0.221 0.000 1.041 229 V CA 1.439 63.607 62.300 -0.220 0.000 0.995 229 V CB -0.364 31.193 31.823 -0.442 0.000 0.635 229 V HN 0.407 nan 8.190 nan 0.000 0.448 230 R N 0.170 120.507 120.500 -0.272 0.000 2.415 230 R HA 0.361 4.704 4.340 0.004 0.000 0.292 230 R C -2.588 173.609 176.300 -0.171 0.000 1.295 230 R CA -2.127 53.852 56.100 -0.203 0.000 1.137 230 R CB 1.114 31.282 30.300 -0.221 0.000 1.135 230 R HN 0.310 nan 8.270 nan 0.000 0.560 231 P HA -0.045 nan 4.420 nan 0.000 0.281 231 P C -0.244 176.998 177.300 -0.097 0.000 1.274 231 P CA 0.010 63.044 63.100 -0.110 0.000 0.794 231 P CB 0.431 32.080 31.700 -0.085 0.000 1.201 232 S N -1.261 114.390 115.700 -0.082 0.000 3.524 232 S HA -0.184 4.288 4.470 0.004 0.000 0.377 232 S C -0.105 174.451 174.600 -0.074 0.000 0.949 232 S CA 0.130 58.288 58.200 -0.069 0.000 1.264 232 S CB -1.758 61.407 63.200 -0.059 0.000 0.918 232 S HN 0.426 nan 8.310 nan 0.000 0.517 233 I N 1.430 121.949 120.570 -0.085 0.000 2.648 233 I HA 0.624 4.797 4.170 0.004 0.000 0.304 233 I C 0.514 176.590 176.117 -0.068 0.000 1.009 233 I CA -0.455 60.794 61.300 -0.085 0.000 1.114 233 I CB 1.896 39.822 38.000 -0.123 0.000 1.293 233 I HN 0.479 nan 8.210 nan 0.000 0.449 234 S N 3.899 119.568 115.700 -0.051 0.000 2.589 234 S HA 0.270 4.742 4.470 0.004 0.000 0.265 234 S C 1.060 175.637 174.600 -0.038 0.000 1.342 234 S CA 0.349 58.526 58.200 -0.038 0.000 1.005 234 S CB 1.254 64.440 63.200 -0.023 0.000 0.909 234 S HN 0.881 nan 8.310 nan 0.000 0.555 235 G N 1.881 110.663 108.800 -0.029 0.000 2.496 235 G HA2 0.033 3.996 3.960 0.004 0.000 0.214 235 G HA3 0.033 3.996 3.960 0.004 0.000 0.214 235 G C 1.405 176.297 174.900 -0.013 0.000 1.234 235 G CA 0.506 45.591 45.100 -0.025 0.000 0.807 235 G HN 1.046 nan 8.290 nan 0.000 0.543 236 G N 0.134 108.932 108.800 -0.003 0.000 2.564 236 G HA2 -0.057 3.906 3.960 0.004 0.000 0.216 236 G HA3 -0.057 3.906 3.960 0.004 0.000 0.216 236 G C 0.556 175.469 174.900 0.022 0.000 1.124 236 G CA 0.744 45.850 45.100 0.010 0.000 0.764 236 G HN 0.371 nan 8.290 nan 0.000 0.550 237 D N -0.030 120.378 120.400 0.012 0.000 3.008 237 D HA 0.316 4.958 4.640 0.004 0.000 0.242 237 D C 1.363 177.685 176.300 0.035 0.000 1.222 237 D CA 0.141 54.158 54.000 0.029 0.000 0.883 237 D CB 0.177 40.981 40.800 0.007 0.000 1.110 237 D HN 0.264 nan 8.370 nan 0.000 0.455 238 L N -0.870 120.388 121.223 0.058 0.000 3.227 238 L HA 0.140 4.483 4.340 0.004 0.000 0.287 238 L C 0.995 177.960 176.870 0.160 0.000 1.161 238 L CA 0.083 54.972 54.840 0.081 0.000 1.048 238 L CB 0.627 42.688 42.059 0.004 0.000 1.541 238 L HN -0.101 nan 8.230 nan 0.000 0.590 239 D N 1.154 121.624 120.400 0.116 0.000 2.077 239 D HA -0.221 4.422 4.640 0.004 0.000 0.196 239 D C 1.934 178.309 176.300 0.125 0.000 0.986 239 D CA 1.216 55.277 54.000 0.103 0.000 0.829 239 D CB 0.064 40.904 40.800 0.067 0.000 0.983 239 D HN 0.092 nan 8.370 nan 0.000 0.453 240 K N -0.301 120.174 120.400 0.125 0.000 2.280 240 K HA -0.142 4.181 4.320 0.004 0.000 0.202 240 K C 1.769 178.445 176.600 0.125 0.000 1.047 240 K CA 0.635 56.989 56.287 0.112 0.000 0.942 240 K CB -0.202 32.359 32.500 0.101 0.000 0.739 240 K HN 0.109 nan 8.250 nan 0.000 0.457 241 F N 1.755 121.745 119.950 0.067 0.000 2.206 241 F HA -0.051 4.479 4.527 0.004 0.000 0.298 241 F C 2.496 178.350 175.800 0.090 0.000 1.090 241 F CA 1.358 59.407 58.000 0.081 0.000 1.323 241 F CB 0.030 39.068 39.000 0.064 0.000 1.028 241 F HN -0.032 nan 8.300 nan 0.000 0.492 242 R N 0.126 120.774 120.500 0.247 0.000 2.200 242 R HA -0.090 4.253 4.340 0.004 0.000 0.208 242 R C 2.065 178.418 176.300 0.089 0.000 1.033 242 R CA 1.367 57.566 56.100 0.166 0.000 1.000 242 R CB -0.291 30.095 30.300 0.143 0.000 0.906 242 R HN 0.437 nan 8.270 nan 0.000 0.462 243 E N 0.029 120.274 120.200 0.076 0.000 2.075 243 E HA -0.154 4.199 4.350 0.004 0.000 0.190 243 E C 1.993 178.620 176.600 0.045 0.000 0.969 243 E CA 0.906 57.335 56.400 0.048 0.000 0.815 243 E CB -0.181 29.547 29.700 0.046 0.000 0.776 243 E HN 0.414 nan 8.360 nan 0.000 0.457 244 C N 1.067 120.413 119.300 0.075 0.000 2.398 244 C HA -0.137 4.326 4.460 0.004 0.000 0.279 244 C C 2.385 177.463 174.990 0.148 0.000 1.250 244 C CA 0.596 59.727 59.018 0.188 0.000 1.786 244 C CB -1.233 26.568 27.740 0.102 0.000 2.018 244 C HN 0.486 nan 8.230 nan 0.000 0.494 245 L N 0.365 121.610 121.223 0.037 0.000 1.948 245 L HA -0.089 4.253 4.340 0.004 0.000 0.212 245 L C 2.655 179.547 176.870 0.037 0.000 1.074 245 L CA 1.831 56.691 54.840 0.032 0.000 0.753 245 L CB -0.649 41.431 42.059 0.035 0.000 0.888 245 L HN 0.317 nan 8.230 nan 0.000 0.432 246 L N -0.846 120.391 121.223 0.022 0.000 2.633 246 L HA -0.122 4.220 4.340 0.004 0.000 0.235 246 L C 2.040 178.889 176.870 -0.035 0.000 1.163 246 L CA 0.503 55.346 54.840 0.005 0.000 0.859 246 L CB -0.693 41.371 42.059 0.008 0.000 0.973 246 L HN 0.343 nan 8.230 nan 0.000 0.451 247 T N -2.815 111.697 114.554 -0.070 0.000 3.021 247 T HA -0.005 4.348 4.350 0.004 0.000 0.245 247 T C 0.890 175.348 174.700 -0.404 0.000 1.028 247 T CA 0.740 62.695 62.100 -0.243 0.000 1.139 247 T CB 0.024 68.706 68.868 -0.311 0.000 0.884 247 T HN 0.359 nan 8.240 nan 0.000 0.457 248 H N -1.160 117.923 119.070 0.022 0.000 2.475 248 H HA 0.512 5.071 4.556 0.004 0.000 0.276 248 H C 0.359 175.729 175.328 0.069 0.000 1.126 248 H CA -0.498 55.578 56.048 0.046 0.000 1.023 248 H CB 0.220 30.022 29.762 0.067 0.000 1.669 248 H HN 0.250 nan 8.280 nan 0.000 0.573 249 C N -1.927 117.439 119.300 0.111 0.000 3.292 249 C HA 0.068 4.531 4.460 0.004 0.000 0.171 249 C C 0.869 175.899 174.990 0.067 0.000 2.630 249 C CA -0.327 58.749 59.018 0.096 0.000 0.971 249 C CB -0.109 27.674 27.740 0.071 0.000 1.277 249 C HN 0.520 nan 8.230 nan 0.000 0.698 253 K N 0.901 121.304 120.400 0.006 0.000 3.100 253 K HA 0.091 4.414 4.320 0.004 0.000 0.256 253 K C 0.113 176.718 176.600 0.008 0.000 1.146 253 K CA 0.035 56.325 56.287 0.004 0.000 1.233 253 K CB -0.257 32.242 32.500 -0.000 0.000 1.226 253 K HN 0.425 nan 8.250 nan 0.000 0.442 254 D N -0.308 120.099 120.400 0.012 0.000 2.264 254 D HA -0.085 4.558 4.640 0.004 0.000 0.208 254 D C 1.313 177.623 176.300 0.016 0.000 0.966 254 D CA 0.848 54.857 54.000 0.015 0.000 0.864 254 D CB 0.000 40.812 40.800 0.020 0.000 0.933 254 D HN 0.255 nan 8.370 nan 0.000 0.499 255 G N -0.286 108.524 108.800 0.016 0.000 2.179 255 G HA2 -0.325 3.637 3.960 0.004 0.000 0.260 255 G HA3 -0.325 3.637 3.960 0.004 0.000 0.260 255 G C 0.176 175.090 174.900 0.023 0.000 0.977 255 G CA 0.375 45.486 45.100 0.018 0.000 0.641 255 G HN 0.488 nan 8.290 nan 0.000 0.533 256 K N -0.133 120.283 120.400 0.027 0.000 2.090 256 K HA 0.713 5.036 4.320 0.004 0.000 0.249 256 K C -0.016 176.609 176.600 0.041 0.000 0.995 256 K CA -0.748 55.559 56.287 0.035 0.000 0.914 256 K CB 1.216 33.740 32.500 0.040 0.000 1.057 256 K HN 0.054 nan 8.250 nan 0.000 0.462 257 I N 3.012 123.614 120.570 0.053 0.000 2.466 257 I HA 0.114 4.286 4.170 0.004 0.000 0.279 257 I C -0.066 176.102 176.117 0.085 0.000 1.033 257 I CA -0.718 60.615 61.300 0.055 0.000 1.123 257 I CB 1.072 39.097 38.000 0.041 0.000 1.237 257 I HN 0.495 nan 8.210 nan 0.000 0.460 258 Q N 4.018 123.856 119.800 0.063 0.000 2.428 258 Q HA -0.002 4.341 4.340 0.004 0.000 0.276 258 Q C 1.220 177.214 176.000 -0.010 0.000 1.059 258 Q CA 0.213 56.045 55.803 0.050 0.000 0.923 258 Q CB 1.598 30.358 28.738 0.035 0.000 1.283 258 Q HN 0.523 nan 8.270 nan 0.000 0.447 259 K N 1.061 121.355 120.400 -0.178 0.000 2.057 259 K HA -0.179 4.143 4.320 0.004 0.000 0.207 259 K C 1.898 178.361 176.600 -0.228 0.000 1.049 259 K CA 1.643 57.602 56.287 -0.548 0.000 0.931 259 K CB 0.062 31.794 32.500 -1.280 0.000 0.714 259 K HN 0.665 nan 8.250 nan 0.000 0.440 260 S N 0.556 116.208 115.700 -0.080 0.000 2.355 260 S HA -0.155 4.318 4.470 0.004 0.000 0.222 260 S C 1.725 176.338 174.600 0.022 0.000 1.031 260 S CA 1.191 59.432 58.200 0.069 0.000 0.993 260 S CB -0.357 62.932 63.200 0.148 0.000 0.859 260 S HN 0.414 nan 8.310 nan 0.000 0.453 261 E N 1.143 121.353 120.200 0.018 0.000 2.058 261 E HA -0.098 4.254 4.350 0.004 0.000 0.194 261 E C 2.065 178.647 176.600 -0.029 0.000 0.997 261 E CA 1.175 57.586 56.400 0.019 0.000 0.801 261 E CB -0.389 29.334 29.700 0.037 0.000 0.746 261 E HN 0.346 nan 8.360 nan 0.000 0.450 262 L N 1.151 122.349 121.223 -0.042 0.000 2.012 262 L HA -0.186 4.157 4.340 0.004 0.000 0.210 262 L C 2.263 179.029 176.870 -0.174 0.000 1.073 262 L CA 2.031 56.829 54.840 -0.070 0.000 0.748 262 L CB -0.806 41.217 42.059 -0.059 0.000 0.891 262 L HN 0.092 nan 8.230 nan 0.000 0.431 263 A N -0.537 122.138 122.820 -0.242 0.000 1.892 263 A HA -0.225 4.097 4.320 0.004 0.000 0.218 263 A C 2.239 179.608 177.584 -0.358 0.000 1.188 263 A CA 2.074 53.830 52.037 -0.469 0.000 0.631 263 A CB -0.915 17.919 19.000 -0.277 0.000 0.822 263 A HN 0.493 nan 8.150 nan 0.000 0.447 264 L N -0.967 120.115 121.223 -0.235 0.000 1.976 264 L HA -0.338 4.004 4.340 0.004 0.000 0.223 264 L C 2.727 179.370 176.870 -0.377 0.000 1.081 264 L CA 1.981 56.660 54.840 -0.269 0.000 0.784 264 L CB -1.261 40.692 42.059 -0.176 0.000 0.896 264 L HN 0.536 nan 8.230 nan 0.000 0.438 265 C N 0.177 119.284 119.300 -0.322 0.000 2.400 265 C HA -0.113 4.350 4.460 0.004 0.000 0.291 265 C C 2.437 177.026 174.990 -0.668 0.000 1.372 265 C CA 0.606 59.376 59.018 -0.413 0.000 1.800 265 C CB -1.101 26.497 27.740 -0.237 0.000 1.869 265 C HN 0.368 nan 8.230 nan 0.000 0.533 266 L N -0.290 120.562 121.223 -0.619 0.000 2.592 266 L HA 0.264 4.606 4.340 0.004 0.000 0.227 266 L C 2.008 178.307 176.870 -0.952 0.000 1.127 266 L CA 0.822 55.143 54.840 -0.865 0.000 0.884 266 L CB -0.774 41.142 42.059 -0.238 0.000 1.065 266 L HN 0.422 nan 8.230 nan 0.000 0.457 267 G N 0.510 108.850 108.800 -0.766 0.000 2.245 267 G HA2 -0.286 3.677 3.960 0.004 0.000 0.264 267 G HA3 -0.286 3.677 3.960 0.004 0.000 0.264 267 G C 0.405 175.093 174.900 -0.354 0.000 0.985 267 G CA 0.416 45.197 45.100 -0.531 0.000 0.625 267 G HN 0.256 nan 8.290 nan 0.000 0.536 268 L N -0.917 120.097 121.223 -0.349 0.000 2.642 268 L HA 0.758 5.100 4.340 0.004 0.000 0.229 268 L C 0.701 177.432 176.870 -0.232 0.000 1.179 268 L CA -0.650 54.040 54.840 -0.250 0.000 0.834 268 L CB 0.605 42.474 42.059 -0.316 0.000 1.515 268 L HN 0.032 nan 8.230 nan 0.000 0.512 269 K N -0.729 119.602 120.400 -0.116 0.000 2.588 269 K HA 0.242 4.564 4.320 0.004 0.000 0.250 269 K C -1.559 175.100 176.600 0.099 0.000 0.972 269 K CA -0.748 55.519 56.287 -0.035 0.000 0.821 269 K CB 1.720 34.208 32.500 -0.021 0.000 1.249 269 K HN 0.406 nan 8.250 nan 0.000 0.442 270 H N 2.775 121.861 119.070 0.027 0.000 2.911 270 H HA 0.166 4.724 4.556 0.004 0.000 0.273 270 H C -0.750 174.619 175.328 0.069 0.000 1.157 270 H CA -0.439 55.662 56.048 0.089 0.000 1.402 270 H CB 0.572 30.382 29.762 0.081 0.000 1.463 270 H HN 0.226 nan 8.280 nan 0.000 0.475 271 K N 7.809 128.076 120.400 -0.221 0.000 2.250 271 K HA 0.254 4.577 4.320 0.004 0.000 0.285 271 K C -2.314 174.035 176.600 -0.419 0.000 1.097 271 K CA -1.619 54.535 56.287 -0.221 0.000 0.913 271 K CB 0.145 32.611 32.500 -0.057 0.000 1.179 271 K HN 0.518 nan 8.250 nan 0.000 0.462 272 P HA 0.000 nan 4.420 nan 0.000 0.216 272 P CA 0.000 62.915 63.100 -0.308 0.000 0.800 272 P CB 0.000 31.595 31.700 -0.174 0.000 0.726