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 2ixm_1_A DATA FIRST_RESID 23 DATA SEQUENCE FIIPKKEIHT VPDMGKWKRS QAYADYIGFI LTLNEGVKGK KLTFEYRVSE DATA SEQUENCE AIEKLLALLN TLDRWIDETP PVDQPSRFGN KAYRTWYAKL DEEAENLVAT DATA SEQUENCE VVPTHLAAAV PEVAVYLKES VGNSTRIDYG TGHEAAFAAF LCCLCKIGVL DATA SEQUENCE RVDDQIAIVF KVFNRYLEVM RKLQKTYRME PAGSQGVWGL DDFQFLPFIW DATA SEQUENCE GSSQLIDHPY LEPRHFVDEK AVNENHKDYM FLECILFITE MKTGPFAEHS DATA SEQUENCE NQLWNISAVP SWSKVNQGLI RMYKAECLEK FPVIQHFKFG SLLPIHPVTS 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 23 F HA 0.000 nan 4.527 nan 0.000 0.279 23 F C 0.000 175.829 175.800 0.048 0.000 0.967 23 F CA 0.000 58.030 58.000 0.049 0.000 1.383 23 F CB 0.000 39.024 39.000 0.040 0.000 1.145 24 I N -1.008 119.708 120.570 0.243 0.000 3.279 24 I HA 0.687 4.856 4.170 -0.003 0.000 0.315 24 I C -1.232 174.959 176.117 0.122 0.000 1.187 24 I CA -1.357 60.033 61.300 0.150 0.000 0.953 24 I CB 2.317 40.386 38.000 0.116 0.000 1.279 24 I HN 0.473 nan 8.210 nan 0.000 0.465 25 I N 2.914 123.531 120.570 0.078 0.000 2.421 25 I HA 0.260 4.429 4.170 -0.003 0.000 0.291 25 I C -2.121 174.018 176.117 0.035 0.000 1.089 25 I CA -1.386 59.937 61.300 0.038 0.000 1.354 25 I CB -0.100 37.914 38.000 0.024 0.000 1.413 25 I HN 0.332 nan 8.210 nan 0.000 0.513 26 P HA 0.075 nan 4.420 nan 0.000 0.267 26 P C -0.986 176.300 177.300 -0.023 0.000 1.205 26 P CA -0.097 62.987 63.100 -0.026 0.000 0.765 26 P CB 0.414 31.965 31.700 -0.249 0.000 0.828 27 K N 1.212 121.658 120.400 0.076 0.000 2.444 27 K HA 0.540 4.859 4.320 -0.003 0.000 0.252 27 K C -0.726 175.979 176.600 0.175 0.000 0.993 27 K CA -1.248 55.095 56.287 0.095 0.000 0.847 27 K CB 1.858 34.425 32.500 0.111 0.000 1.340 27 K HN 0.068 nan 8.250 nan 0.000 0.446 28 K N 0.920 121.410 120.400 0.150 0.000 2.326 28 K HA 0.053 4.371 4.320 -0.003 0.000 0.275 28 K C 0.050 176.733 176.600 0.138 0.000 1.018 28 K CA -0.124 56.248 56.287 0.142 0.000 0.962 28 K CB 0.651 33.207 32.500 0.094 0.000 0.953 28 K HN 0.589 nan 8.250 nan 0.000 0.475 29 E N 1.610 121.814 120.200 0.006 0.000 2.606 29 E HA 0.117 4.466 4.350 -0.003 0.000 0.224 29 E C -0.063 176.274 176.600 -0.439 0.000 0.930 29 E CA 0.120 56.422 56.400 -0.164 0.000 1.125 29 E CB 0.663 30.201 29.700 -0.269 0.000 1.123 29 E HN 0.484 nan 8.360 nan 0.000 0.522 30 I N 2.699 122.934 120.570 -0.558 0.000 2.307 30 I HA 0.173 4.341 4.170 -0.003 0.000 0.287 30 I C 0.932 176.712 176.117 -0.563 0.000 1.054 30 I CA -0.152 60.880 61.300 -0.448 0.000 1.218 30 I CB 0.365 38.119 38.000 -0.409 0.000 1.398 30 I HN -0.012 nan 8.210 nan 0.000 0.475 31 H N 2.895 122.025 119.070 0.101 0.000 3.091 31 H HA 0.184 4.738 4.556 -0.003 0.000 0.249 31 H C 0.748 176.267 175.328 0.317 0.000 0.985 31 H CA 0.335 56.494 56.048 0.185 0.000 1.177 31 H CB 1.068 30.886 29.762 0.093 0.000 1.456 31 H HN 0.532 nan 8.280 nan 0.000 0.467 32 T N -2.133 112.629 114.554 0.346 0.000 2.888 32 T HA 0.366 4.715 4.350 -0.003 0.000 0.288 32 T C 1.435 176.204 174.700 0.115 0.000 1.063 32 T CA -0.546 61.647 62.100 0.155 0.000 1.010 32 T CB 1.968 70.890 68.868 0.090 0.000 1.214 32 T HN -0.200 nan 8.240 nan 0.000 0.533 33 V N 1.543 121.427 119.914 -0.049 0.000 2.287 33 V HA -0.056 4.063 4.120 -0.003 0.000 0.248 33 V C -0.603 175.508 176.094 0.028 0.000 1.053 33 V CA 1.834 64.109 62.300 -0.041 0.000 1.027 33 V CB -1.722 30.041 31.823 -0.100 0.000 0.646 33 V HN 0.766 nan 8.190 nan 0.000 0.447 34 P HA -0.123 nan 4.420 nan 0.000 0.219 34 P C 1.044 178.368 177.300 0.039 0.000 1.146 34 P CA 1.296 64.409 63.100 0.021 0.000 0.808 34 P CB -0.098 31.611 31.700 0.015 0.000 0.779 35 D N -1.649 118.792 120.400 0.069 0.000 2.264 35 D HA -0.093 4.546 4.640 -0.003 0.000 0.208 35 D C 1.791 178.141 176.300 0.084 0.000 0.966 35 D CA 0.890 54.926 54.000 0.060 0.000 0.864 35 D CB -0.314 40.521 40.800 0.058 0.000 0.933 35 D HN 0.117 nan 8.370 nan 0.000 0.499 36 M N 0.047 119.722 119.600 0.125 0.000 2.159 36 M HA -0.035 4.444 4.480 -0.003 0.000 0.263 36 M C 2.316 178.668 176.300 0.085 0.000 1.063 36 M CA 1.050 56.450 55.300 0.166 0.000 1.110 36 M CB -1.320 31.375 32.600 0.160 0.000 1.374 36 M HN 0.011 nan 8.290 nan 0.000 0.411 37 G N -0.103 108.706 108.800 0.015 0.000 2.402 37 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.216 37 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.216 37 G C 1.721 176.584 174.900 -0.061 0.000 1.162 37 G CA 0.898 45.966 45.100 -0.053 0.000 0.777 37 G HN 0.457 nan 8.290 nan 0.000 0.539 38 K N -0.214 120.175 120.400 -0.017 0.000 2.044 38 K HA -0.175 4.143 4.320 -0.003 0.000 0.210 38 K C 2.159 178.749 176.600 -0.017 0.000 1.049 38 K CA 1.606 57.877 56.287 -0.027 0.000 0.927 38 K CB -0.427 32.056 32.500 -0.028 0.000 0.713 38 K HN 0.561 nan 8.250 nan 0.000 0.443 39 W N 1.682 122.863 121.300 -0.198 0.000 2.355 39 W HA -0.250 4.408 4.660 -0.003 0.000 0.309 39 W C 1.681 178.077 176.519 -0.205 0.000 1.206 39 W CA 1.488 58.713 57.345 -0.200 0.000 1.284 39 W CB -0.183 29.186 29.460 -0.153 0.000 1.145 39 W HN 0.051 nan 8.180 nan 0.000 0.502 40 K N 0.673 120.708 120.400 -0.608 0.000 2.209 40 K HA -0.148 4.171 4.320 -0.003 0.000 0.204 40 K C 2.119 178.363 176.600 -0.593 0.000 1.048 40 K CA 1.260 56.922 56.287 -1.043 0.000 0.940 40 K CB -0.127 31.882 32.500 -0.819 0.000 0.729 40 K HN 0.114 nan 8.250 nan 0.000 0.451 41 R N 0.548 120.876 120.500 -0.288 0.000 2.310 41 R HA 0.035 4.374 4.340 -0.003 0.000 0.202 41 R C 0.530 176.794 176.300 -0.062 0.000 0.933 41 R CA 0.162 56.180 56.100 -0.137 0.000 1.054 41 R CB 0.431 30.681 30.300 -0.084 0.000 0.985 41 R HN 0.137 nan 8.270 nan 0.000 0.489 42 S N -0.348 115.313 115.700 -0.065 0.000 2.617 42 S HA 0.014 4.482 4.470 -0.003 0.000 0.269 42 S C 1.052 175.673 174.600 0.035 0.000 1.292 42 S CA -0.750 57.453 58.200 0.005 0.000 1.010 42 S CB 1.931 65.168 63.200 0.062 0.000 0.944 42 S HN 0.027 nan 8.310 nan 0.000 0.536 43 Q N 1.876 121.665 119.800 -0.018 0.000 2.096 43 Q HA -0.071 4.268 4.340 -0.003 0.000 0.204 43 Q C 2.195 178.233 176.000 0.064 0.000 0.982 43 Q CA 2.383 58.173 55.803 -0.020 0.000 0.850 43 Q CB -1.121 27.486 28.738 -0.218 0.000 0.901 43 Q HN 0.959 nan 8.270 nan 0.000 0.422 44 A N -0.558 122.362 122.820 0.166 0.000 1.883 44 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 44 A C 2.053 179.797 177.584 0.267 0.000 1.186 44 A CA 1.698 53.935 52.037 0.334 0.000 0.624 44 A CB -1.244 18.172 19.000 0.694 0.000 0.822 44 A HN 0.662 nan 8.150 nan 0.000 0.444 45 Y N 0.525 120.805 120.300 -0.033 0.000 2.145 45 Y HA -0.076 4.473 4.550 -0.002 0.000 0.286 45 Y C 2.665 178.480 175.900 -0.142 0.000 1.145 45 Y CA 1.373 59.214 58.100 -0.432 0.000 1.148 45 Y CB -0.565 37.293 38.460 -1.004 0.000 0.981 45 Y HN 0.312 nan 8.280 nan 0.000 0.507 46 A N 0.220 123.005 122.820 -0.060 0.000 1.908 46 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 46 A C 1.917 179.451 177.584 -0.083 0.000 1.181 46 A CA 2.128 54.116 52.037 -0.082 0.000 0.627 46 A CB -0.867 18.145 19.000 0.020 0.000 0.818 46 A HN 0.562 nan 8.150 nan 0.000 0.445 47 D N -1.908 118.489 120.400 -0.005 0.000 2.117 47 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 47 D C 1.706 178.034 176.300 0.046 0.000 0.982 47 D CA 1.469 55.483 54.000 0.024 0.000 0.828 47 D CB -0.465 40.360 40.800 0.042 0.000 0.967 47 D HN 0.607 nan 8.370 nan 0.000 0.464 48 Y N 0.955 121.226 120.300 -0.048 0.000 2.133 48 Y HA -0.176 4.372 4.550 -0.003 0.000 0.287 48 Y C 2.248 178.152 175.900 0.007 0.000 1.134 48 Y CA 1.109 59.226 58.100 0.029 0.000 1.133 48 Y CB -0.367 38.135 38.460 0.070 0.000 0.987 48 Y HN -0.137 nan 8.280 nan 0.000 0.502 49 I N 0.601 121.063 120.570 -0.180 0.000 2.286 49 I HA -0.127 4.042 4.170 -0.003 0.000 0.248 49 I C 2.460 178.495 176.117 -0.137 0.000 1.115 49 I CA 1.813 62.973 61.300 -0.234 0.000 1.392 49 I CB -1.070 36.643 38.000 -0.478 0.000 1.065 49 I HN 0.337 nan 8.210 nan 0.000 0.418 50 G N -0.262 108.477 108.800 -0.103 0.000 2.440 50 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.218 50 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.218 50 G C 1.694 176.595 174.900 0.002 0.000 1.154 50 G CA 0.975 46.053 45.100 -0.036 0.000 0.767 50 G HN 0.442 nan 8.290 nan 0.000 0.552 51 F N 1.445 121.298 119.950 -0.162 0.000 2.113 51 F HA -0.026 4.499 4.527 -0.003 0.000 0.297 51 F C 2.451 178.171 175.800 -0.134 0.000 1.103 51 F CA 0.755 58.655 58.000 -0.167 0.000 1.248 51 F CB -0.103 38.774 39.000 -0.204 0.000 0.999 51 F HN -0.000 nan 8.300 nan 0.000 0.475 52 I N 0.614 121.079 120.570 -0.175 0.000 2.163 52 I HA -0.305 3.864 4.170 -0.003 0.000 0.243 52 I C 2.513 178.644 176.117 0.024 0.000 1.085 52 I CA 1.465 62.724 61.300 -0.069 0.000 1.347 52 I CB -1.652 36.282 38.000 -0.109 0.000 1.044 52 I HN 0.255 nan 8.210 nan 0.000 0.408 53 L N -0.213 120.989 121.223 -0.035 0.000 2.093 53 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 53 L C 2.540 179.368 176.870 -0.069 0.000 1.085 53 L CA 1.250 56.082 54.840 -0.014 0.000 0.755 53 L CB -0.952 41.099 42.059 -0.013 0.000 0.904 53 L HN 0.217 nan 8.230 nan 0.000 0.435 54 T N 0.518 114.993 114.554 -0.131 0.000 2.708 54 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 54 T C 1.985 176.512 174.700 -0.288 0.000 1.037 54 T CA 1.273 63.267 62.100 -0.176 0.000 1.146 54 T CB -0.231 68.542 68.868 -0.158 0.000 0.865 54 T HN 0.191 nan 8.240 nan 0.000 0.435 55 L N 1.036 121.982 121.223 -0.461 0.000 2.093 55 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 55 L C 2.594 179.120 176.870 -0.573 0.000 1.085 55 L CA 1.126 55.548 54.840 -0.697 0.000 0.755 55 L CB -0.645 40.702 42.059 -1.186 0.000 0.904 55 L HN 0.282 nan 8.230 nan 0.000 0.435 56 N N 0.066 118.633 118.700 -0.221 0.000 2.104 56 N HA -0.222 4.516 4.740 -0.003 0.000 0.190 56 N C 1.841 177.317 175.510 -0.056 0.000 1.024 56 N CA 1.328 54.405 53.050 0.045 0.000 0.853 56 N CB 0.105 38.719 38.487 0.212 0.000 1.008 56 N HN 0.155 nan 8.380 nan 0.000 0.424 57 E N -0.488 119.656 120.200 -0.094 0.000 2.072 57 E HA -0.035 4.313 4.350 -0.003 0.000 0.191 57 E C 1.982 178.494 176.600 -0.147 0.000 0.985 57 E CA 1.090 57.436 56.400 -0.089 0.000 0.801 57 E CB -0.853 28.801 29.700 -0.076 0.000 0.750 57 E HN 0.532 nan 8.360 nan 0.000 0.452 58 G N 1.110 109.772 108.800 -0.230 0.000 2.432 58 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.219 58 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.219 58 G C 1.634 176.325 174.900 -0.347 0.000 1.135 58 G CA 1.225 46.154 45.100 -0.285 0.000 0.767 58 G HN 0.318 nan 8.290 nan 0.000 0.550 59 V N -1.952 117.749 119.914 -0.356 0.000 3.649 59 V HA 0.356 4.474 4.120 -0.003 0.000 0.275 59 V C 0.996 177.043 176.094 -0.078 0.000 1.281 59 V CA -0.152 61.955 62.300 -0.321 0.000 1.143 59 V CB -0.561 31.065 31.823 -0.328 0.000 0.892 59 V HN 0.182 nan 8.190 nan 0.000 0.441 60 K N 1.670 122.019 120.400 -0.084 0.000 2.491 60 K HA 0.284 4.602 4.320 -0.003 0.000 0.279 60 K C 1.315 177.904 176.600 -0.018 0.000 1.026 60 K CA 1.095 57.371 56.287 -0.018 0.000 1.070 60 K CB -0.134 32.352 32.500 -0.023 0.000 0.887 60 K HN 0.822 nan 8.250 nan 0.000 0.481 61 G N 3.308 112.129 108.800 0.034 0.000 2.168 61 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.263 61 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.263 61 G C -0.450 174.494 174.900 0.072 0.000 0.977 61 G CA 0.596 45.725 45.100 0.048 0.000 0.659 61 G HN 0.600 nan 8.290 nan 0.000 0.533 62 K N 0.322 120.779 120.400 0.095 0.000 2.221 62 K HA 0.513 4.831 4.320 -0.003 0.000 0.258 62 K C 0.375 177.072 176.600 0.162 0.000 0.944 62 K CA -0.839 55.508 56.287 0.101 0.000 0.823 62 K CB 1.712 34.166 32.500 -0.077 0.000 1.113 62 K HN 0.144 nan 8.250 nan 0.000 0.431 63 K N 1.788 122.222 120.400 0.057 0.000 2.219 63 K HA 0.118 4.436 4.320 -0.003 0.000 0.258 63 K C 1.137 177.474 176.600 -0.438 0.000 1.008 63 K CA -0.198 55.925 56.287 -0.273 0.000 0.928 63 K CB 0.535 32.900 32.500 -0.225 0.000 0.983 63 K HN 0.448 nan 8.250 nan 0.000 0.484 64 L N 1.159 121.954 121.223 -0.713 0.000 2.261 64 L HA -0.189 4.150 4.340 -0.003 0.000 0.216 64 L C 2.061 178.847 176.870 -0.140 0.000 1.114 64 L CA 1.445 55.827 54.840 -0.763 0.000 0.777 64 L CB -0.635 41.130 42.059 -0.490 0.000 0.910 64 L HN 0.827 nan 8.230 nan 0.000 0.440 65 T N -3.760 110.748 114.554 -0.076 0.000 3.169 65 T HA -0.004 4.344 4.350 -0.003 0.000 0.250 65 T C 0.473 175.233 174.700 0.099 0.000 1.111 65 T CA -0.494 61.613 62.100 0.012 0.000 1.010 65 T CB -0.539 68.293 68.868 -0.060 0.000 0.984 65 T HN 0.029 nan 8.240 nan 0.000 0.537 66 F N 3.159 123.181 119.950 0.121 0.000 2.629 66 F HA 0.109 4.636 4.527 -0.002 0.000 0.377 66 F C 0.791 176.657 175.800 0.110 0.000 1.101 66 F CA -0.797 57.317 58.000 0.191 0.000 1.301 66 F CB 0.386 39.614 39.000 0.379 0.000 1.062 66 F HN 0.183 nan 8.300 nan 0.000 0.583 67 E N 6.935 126.689 120.200 -0.742 0.000 1.814 67 E HA 0.066 4.414 4.350 -0.003 0.000 0.264 67 E C -1.304 174.945 176.600 -0.585 0.000 1.179 67 E CA -0.350 55.677 56.400 -0.621 0.000 0.972 67 E CB -0.200 29.214 29.700 -0.476 0.000 1.077 67 E HN 0.536 nan 8.360 nan 0.000 0.417 68 Y N 0.674 120.892 120.300 -0.137 0.000 2.403 68 Y HA 0.516 5.065 4.550 -0.002 0.000 0.323 68 Y C 0.054 175.954 175.900 -0.000 0.000 1.226 68 Y CA -1.548 56.573 58.100 0.035 0.000 1.235 68 Y CB 0.505 39.095 38.460 0.217 0.000 1.248 68 Y HN 0.079 nan 8.280 nan 0.000 0.489 69 R N 0.932 121.553 120.500 0.202 0.000 2.543 69 R HA 0.513 4.852 4.340 -0.003 0.000 0.277 69 R C -1.304 175.103 176.300 0.178 0.000 1.074 69 R CA -0.513 55.652 56.100 0.109 0.000 1.076 69 R CB 0.798 31.144 30.300 0.077 0.000 0.993 69 R HN 0.592 nan 8.270 nan 0.000 0.459 70 V N 2.995 122.966 119.914 0.095 0.000 2.380 70 V HA 0.165 4.284 4.120 -0.003 0.000 0.286 70 V C 0.001 176.133 176.094 0.063 0.000 1.015 70 V CA -0.664 61.702 62.300 0.111 0.000 0.834 70 V CB 1.210 33.088 31.823 0.091 0.000 1.009 70 V HN 0.979 nan 8.190 nan 0.000 0.428 71 S N 2.423 118.160 115.700 0.061 0.000 2.669 71 S HA 0.341 4.809 4.470 -0.003 0.000 0.270 71 S C 1.090 175.712 174.600 0.037 0.000 1.225 71 S CA -0.123 58.100 58.200 0.039 0.000 0.991 71 S CB 1.616 64.835 63.200 0.031 0.000 0.987 71 S HN 0.777 nan 8.310 nan 0.000 0.552 72 E N 0.839 121.055 120.200 0.028 0.000 2.085 72 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 72 E C 2.095 178.712 176.600 0.029 0.000 0.994 72 E CA 1.347 57.764 56.400 0.027 0.000 0.801 72 E CB -0.603 29.111 29.700 0.022 0.000 0.743 72 E HN 0.815 nan 8.360 nan 0.000 0.453 73 A N 1.189 124.024 122.820 0.024 0.000 1.902 73 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 73 A C 2.137 179.739 177.584 0.031 0.000 1.181 73 A CA 1.225 53.273 52.037 0.017 0.000 0.623 73 A CB -0.466 18.532 19.000 -0.003 0.000 0.818 73 A HN 0.326 nan 8.150 nan 0.000 0.443 74 I N 0.174 120.769 120.570 0.041 0.000 2.179 74 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 74 I C 2.349 178.513 176.117 0.080 0.000 1.088 74 I CA 1.658 62.997 61.300 0.065 0.000 1.357 74 I CB -1.591 36.457 38.000 0.081 0.000 1.051 74 I HN 0.487 nan 8.210 nan 0.000 0.409 75 E N 0.600 120.839 120.200 0.066 0.000 2.085 75 E HA -0.221 4.128 4.350 -0.003 0.000 0.194 75 E C 2.123 178.757 176.600 0.056 0.000 0.994 75 E CA 1.019 57.454 56.400 0.059 0.000 0.801 75 E CB -0.011 29.714 29.700 0.042 0.000 0.743 75 E HN 0.359 nan 8.360 nan 0.000 0.453 76 K N 0.553 120.984 120.400 0.051 0.000 2.148 76 K HA -0.084 4.235 4.320 -0.003 0.000 0.204 76 K C 2.223 178.869 176.600 0.077 0.000 1.050 76 K CA 0.673 56.990 56.287 0.050 0.000 0.942 76 K CB -0.240 32.285 32.500 0.041 0.000 0.724 76 K HN 0.198 nan 8.250 nan 0.000 0.446 77 L N 0.508 121.792 121.223 0.102 0.000 2.056 77 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 77 L C 2.374 179.347 176.870 0.171 0.000 1.078 77 L CA 0.743 55.682 54.840 0.166 0.000 0.749 77 L CB -0.404 41.759 42.059 0.173 0.000 0.901 77 L HN 0.043 nan 8.230 nan 0.000 0.433 78 L N -0.491 120.811 121.223 0.132 0.000 2.046 78 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 78 L C 2.799 179.708 176.870 0.066 0.000 1.077 78 L CA 1.498 56.404 54.840 0.109 0.000 0.747 78 L CB -0.714 41.402 42.059 0.095 0.000 0.896 78 L HN 0.218 nan 8.230 nan 0.000 0.432 79 A N -0.393 122.454 122.820 0.046 0.000 1.933 79 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 79 A C 2.314 179.885 177.584 -0.021 0.000 1.175 79 A CA 1.706 53.746 52.037 0.006 0.000 0.628 79 A CB -0.786 18.215 19.000 0.003 0.000 0.814 79 A HN 0.429 nan 8.150 nan 0.000 0.444 80 L N -0.553 120.682 121.223 0.019 0.000 2.012 80 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 80 L C 2.343 179.201 176.870 -0.020 0.000 1.073 80 L CA 1.621 56.462 54.840 0.002 0.000 0.748 80 L CB -0.234 41.887 42.059 0.103 0.000 0.891 80 L HN 0.419 nan 8.230 nan 0.000 0.431 81 L N -0.072 121.185 121.223 0.057 0.000 2.093 81 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 81 L C 2.277 179.130 176.870 -0.028 0.000 1.085 81 L CA 0.838 55.707 54.840 0.049 0.000 0.755 81 L CB -0.766 41.356 42.059 0.105 0.000 0.904 81 L HN 0.358 nan 8.230 nan 0.000 0.435 82 N N -0.578 118.097 118.700 -0.043 0.000 2.223 82 N HA -0.130 4.608 4.740 -0.003 0.000 0.185 82 N C 1.817 177.229 175.510 -0.163 0.000 1.016 82 N CA 1.575 54.580 53.050 -0.075 0.000 0.863 82 N CB -0.418 38.039 38.487 -0.051 0.000 0.983 82 N HN 0.280 nan 8.380 nan 0.000 0.429 83 T N 1.563 115.958 114.554 -0.266 0.000 2.708 83 T HA -0.052 4.297 4.350 -0.003 0.000 0.266 83 T C 1.953 176.188 174.700 -0.776 0.000 1.037 83 T CA 0.601 62.356 62.100 -0.574 0.000 1.146 83 T CB -0.222 68.244 68.868 -0.669 0.000 0.865 83 T HN 0.014 nan 8.240 nan 0.000 0.435 84 L N 1.437 122.395 121.223 -0.443 0.000 2.043 84 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 84 L C 2.294 179.312 176.870 0.246 0.000 1.075 84 L CA 1.734 56.582 54.840 0.015 0.000 0.752 84 L CB -0.959 41.246 42.059 0.243 0.000 0.891 84 L HN 0.273 nan 8.230 nan 0.000 0.432 85 D N -0.735 119.692 120.400 0.046 0.000 2.097 85 D HA -0.240 4.399 4.640 -0.003 0.000 0.195 85 D C 2.428 178.763 176.300 0.059 0.000 0.989 85 D CA 1.209 55.227 54.000 0.029 0.000 0.827 85 D CB -0.026 40.751 40.800 -0.038 0.000 0.966 85 D HN 0.159 nan 8.370 nan 0.000 0.456 86 R N -0.685 119.806 120.500 -0.013 0.000 2.091 86 R HA -0.161 4.178 4.340 -0.003 0.000 0.238 86 R C 1.988 178.417 176.300 0.214 0.000 1.136 86 R CA 1.565 57.681 56.100 0.026 0.000 0.959 86 R CB -0.453 29.804 30.300 -0.072 0.000 0.856 86 R HN 0.310 nan 8.270 nan 0.000 0.437 87 W N 0.928 122.333 121.300 0.174 0.000 2.374 87 W HA -0.093 4.566 4.660 -0.001 0.000 0.288 87 W C 1.962 178.714 176.519 0.388 0.000 1.218 87 W CA 0.444 57.931 57.345 0.237 0.000 1.245 87 W CB -0.665 28.898 29.460 0.171 0.000 1.126 87 W HN 0.168 nan 8.180 nan 0.000 0.545 88 I N 0.193 121.101 120.570 0.564 0.000 2.179 88 I HA -0.308 3.861 4.170 -0.003 0.000 0.242 88 I C 2.037 178.262 176.117 0.181 0.000 1.088 88 I CA 1.649 63.112 61.300 0.271 0.000 1.357 88 I CB -0.711 37.263 38.000 -0.044 0.000 1.051 88 I HN -0.193 nan 8.210 nan 0.000 0.409 89 D N 0.909 121.389 120.400 0.133 0.000 2.182 89 D HA -0.184 4.454 4.640 -0.003 0.000 0.201 89 D C 1.941 178.312 176.300 0.117 0.000 0.986 89 D CA 1.232 55.283 54.000 0.084 0.000 0.847 89 D CB -0.259 40.578 40.800 0.061 0.000 0.942 89 D HN 0.468 nan 8.370 nan 0.000 0.467 90 E N -0.583 119.726 120.200 0.181 0.000 2.482 90 E HA 0.009 4.358 4.350 -0.003 0.000 0.196 90 E C -0.029 176.665 176.600 0.157 0.000 1.047 90 E CA 0.498 56.995 56.400 0.163 0.000 0.869 90 E CB 0.337 30.156 29.700 0.199 0.000 0.836 90 E HN 0.033 nan 8.360 nan 0.000 0.520 91 T N 3.030 117.710 114.554 0.211 0.000 3.401 91 T HA 0.192 4.541 4.350 -0.003 0.000 0.341 91 T C -2.543 172.315 174.700 0.263 0.000 1.674 91 T CA -1.307 60.933 62.100 0.233 0.000 1.600 91 T CB 1.057 70.114 68.868 0.316 0.000 0.974 91 T HN 0.002 nan 8.240 nan 0.000 0.672 92 P HA 0.309 nan 4.420 nan 0.000 0.272 92 P C -2.743 174.671 177.300 0.190 0.000 1.230 92 P CA -1.555 61.622 63.100 0.127 0.000 0.788 92 P CB -0.222 31.522 31.700 0.072 0.000 0.949 93 P HA -0.013 nan 4.420 nan 0.000 0.267 93 P C -0.344 177.028 177.300 0.121 0.000 1.200 93 P CA 0.168 63.379 63.100 0.184 0.000 0.772 93 P CB 0.073 31.826 31.700 0.089 0.000 0.855 94 V N -1.191 118.793 119.914 0.117 0.000 2.612 94 V HA 0.444 4.563 4.120 -0.003 0.000 0.301 94 V C 0.112 176.241 176.094 0.059 0.000 1.046 94 V CA -1.099 61.247 62.300 0.076 0.000 0.946 94 V CB 1.426 33.289 31.823 0.067 0.000 1.003 94 V HN 0.329 nan 8.190 nan 0.000 0.459 95 D N 3.318 123.743 120.400 0.041 0.000 2.458 95 D HA 0.363 5.001 4.640 -0.003 0.000 0.243 95 D C -0.071 176.249 176.300 0.032 0.000 1.146 95 D CA 0.728 54.746 54.000 0.030 0.000 0.877 95 D CB 0.449 41.262 40.800 0.021 0.000 1.176 95 D HN 0.969 nan 8.370 nan 0.000 0.461 96 Q N 2.333 122.150 119.800 0.029 0.000 2.472 96 Q HA 0.427 4.766 4.340 -0.003 0.000 0.281 96 Q C -2.329 173.684 176.000 0.022 0.000 0.997 96 Q CA -1.178 54.644 55.803 0.031 0.000 0.828 96 Q CB 1.261 30.026 28.738 0.045 0.000 1.443 96 Q HN 0.156 nan 8.270 nan 0.000 0.390 97 P HA -0.072 nan 4.420 nan 0.000 0.218 97 P C 0.498 177.807 177.300 0.014 0.000 1.152 97 P CA 0.643 63.753 63.100 0.016 0.000 0.826 97 P CB 0.084 31.796 31.700 0.020 0.000 0.790 98 S N 0.559 116.281 115.700 0.037 0.000 2.549 98 S HA 0.051 4.519 4.470 -0.003 0.000 0.286 98 S C 1.109 175.708 174.600 -0.003 0.000 1.314 98 S CA -0.392 57.841 58.200 0.055 0.000 1.062 98 S CB 0.196 63.468 63.200 0.119 0.000 0.865 98 S HN -0.060 nan 8.310 nan 0.000 0.498 99 R N 3.026 123.457 120.500 -0.116 0.000 2.334 99 R HA 0.202 4.541 4.340 -0.003 0.000 0.220 99 R C -0.260 175.794 176.300 -0.410 0.000 0.917 99 R CA 0.177 56.110 56.100 -0.278 0.000 1.073 99 R CB -0.529 29.539 30.300 -0.385 0.000 1.056 99 R HN 0.562 nan 8.270 nan 0.000 0.506 100 F N -0.324 119.642 119.950 0.026 0.000 2.861 100 F HA 0.427 4.952 4.527 -0.003 0.000 0.222 100 F C 1.764 177.586 175.800 0.036 0.000 1.320 100 F CA -0.690 57.328 58.000 0.029 0.000 0.960 100 F CB -0.913 38.103 39.000 0.026 0.000 2.058 100 F HN -0.090 nan 8.300 nan 0.000 0.528 101 G N 1.209 110.178 108.800 0.281 0.000 2.321 101 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.237 101 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.237 101 G C -0.411 174.574 174.900 0.143 0.000 1.282 101 G CA -0.304 44.888 45.100 0.154 0.000 0.886 101 G HN 0.430 nan 8.290 nan 0.000 0.528 102 N N 1.551 120.347 118.700 0.160 0.000 2.472 102 N HA 0.067 4.806 4.740 -0.003 0.000 0.277 102 N C 1.286 176.882 175.510 0.144 0.000 1.081 102 N CA -0.414 52.738 53.050 0.170 0.000 0.973 102 N CB 0.880 39.514 38.487 0.246 0.000 1.105 102 N HN 0.488 nan 8.380 nan 0.000 0.470 103 K N 2.337 122.801 120.400 0.106 0.000 2.281 103 K HA -0.130 4.188 4.320 -0.003 0.000 0.203 103 K C 1.607 178.229 176.600 0.036 0.000 1.046 103 K CA 1.122 57.454 56.287 0.074 0.000 0.938 103 K CB 0.020 32.555 32.500 0.059 0.000 0.737 103 K HN 0.609 nan 8.250 nan 0.000 0.458 104 A N 0.631 123.476 122.820 0.041 0.000 2.070 104 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 104 A C 1.885 179.253 177.584 -0.360 0.000 1.159 104 A CA 1.051 53.071 52.037 -0.028 0.000 0.656 104 A CB -0.644 18.460 19.000 0.173 0.000 0.800 104 A HN 0.458 nan 8.150 nan 0.000 0.453 105 Y N 0.875 120.767 120.300 -0.680 0.000 2.193 105 Y HA -0.270 4.278 4.550 -0.003 0.000 0.285 105 Y C 2.389 178.186 175.900 -0.171 0.000 1.166 105 Y CA 2.196 59.827 58.100 -0.782 0.000 1.181 105 Y CB -0.220 37.988 38.460 -0.421 0.000 0.976 105 Y HN 0.318 nan 8.280 nan 0.000 0.520 106 R N -1.049 119.404 120.500 -0.078 0.000 2.115 106 R HA -0.103 4.235 4.340 -0.003 0.000 0.230 106 R C 2.096 178.342 176.300 -0.091 0.000 1.111 106 R CA 1.694 57.768 56.100 -0.042 0.000 0.976 106 R CB -0.620 29.699 30.300 0.032 0.000 0.870 106 R HN 0.300 nan 8.270 nan 0.000 0.445 107 T N 0.279 114.772 114.554 -0.102 0.000 2.746 107 T HA -0.197 4.151 4.350 -0.003 0.000 0.267 107 T C 1.253 175.859 174.700 -0.156 0.000 1.039 107 T CA 1.294 63.329 62.100 -0.107 0.000 1.142 107 T CB -0.313 68.520 68.868 -0.058 0.000 0.866 107 T HN 0.484 nan 8.240 nan 0.000 0.444 108 W N 0.845 121.944 121.300 -0.335 0.000 2.355 108 W HA -0.202 4.456 4.660 -0.004 0.000 0.309 108 W C 2.118 178.419 176.519 -0.363 0.000 1.206 108 W CA 0.906 58.066 57.345 -0.309 0.000 1.284 108 W CB -0.608 28.683 29.460 -0.282 0.000 1.145 108 W HN 0.279 nan 8.180 nan 0.000 0.502 109 Y N 1.140 121.173 120.300 -0.444 0.000 2.224 109 Y HA -0.187 4.362 4.550 -0.002 0.000 0.289 109 Y C 2.378 177.986 175.900 -0.488 0.000 1.146 109 Y CA 2.646 60.413 58.100 -0.555 0.000 1.182 109 Y CB -0.967 37.233 38.460 -0.432 0.000 0.983 109 Y HN 0.015 nan 8.280 nan 0.000 0.524 110 A N 0.414 123.020 122.820 -0.356 0.000 1.978 110 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 110 A C 2.237 179.502 177.584 -0.532 0.000 1.170 110 A CA 1.742 53.572 52.037 -0.345 0.000 0.636 110 A CB -0.431 18.443 19.000 -0.211 0.000 0.810 110 A HN 0.349 nan 8.150 nan 0.000 0.448 111 K N -0.723 119.248 120.400 -0.714 0.000 2.025 111 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 111 K C 1.937 177.961 176.600 -0.960 0.000 1.049 111 K CA 1.260 56.974 56.287 -0.954 0.000 0.933 111 K CB -0.790 30.853 32.500 -1.429 0.000 0.714 111 K HN 0.470 nan 8.250 nan 0.000 0.438 112 L N 2.103 122.731 121.223 -0.991 0.000 2.046 112 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 112 L C 1.945 178.466 176.870 -0.581 0.000 1.077 112 L CA 2.005 56.437 54.840 -0.681 0.000 0.747 112 L CB -0.651 40.883 42.059 -0.875 0.000 0.896 112 L HN 0.137 nan 8.230 nan 0.000 0.432 113 D N -0.715 119.232 120.400 -0.755 0.000 2.123 113 D HA -0.289 4.350 4.640 -0.003 0.000 0.196 113 D C 2.144 178.266 176.300 -0.298 0.000 0.992 113 D CA 1.623 55.329 54.000 -0.490 0.000 0.833 113 D CB -0.030 40.523 40.800 -0.412 0.000 0.954 113 D HN 0.597 nan 8.370 nan 0.000 0.455 114 E N -0.499 119.512 120.200 -0.316 0.000 2.072 114 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 114 E C 1.332 177.829 176.600 -0.172 0.000 0.985 114 E CA 0.943 57.209 56.400 -0.224 0.000 0.801 114 E CB 0.136 29.690 29.700 -0.243 0.000 0.750 114 E HN 0.229 nan 8.360 nan 0.000 0.452 115 E N -0.399 119.690 120.200 -0.185 0.000 2.474 115 E HA 0.095 4.443 4.350 -0.003 0.000 0.195 115 E C 1.541 178.141 176.600 -0.001 0.000 1.039 115 E CA 0.472 56.843 56.400 -0.049 0.000 0.881 115 E CB 0.749 30.495 29.700 0.076 0.000 0.970 115 E HN 0.320 nan 8.360 nan 0.000 0.486 116 A N 1.798 124.580 122.820 -0.063 0.000 1.892 116 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 116 A C 2.039 179.615 177.584 -0.014 0.000 1.188 116 A CA 1.576 53.584 52.037 -0.047 0.000 0.631 116 A CB -0.364 18.579 19.000 -0.096 0.000 0.822 116 A HN 0.192 nan 8.150 nan 0.000 0.447 117 E N -0.339 119.847 120.200 -0.024 0.000 2.110 117 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 117 E C 1.833 178.435 176.600 0.003 0.000 0.988 117 E CA 1.063 57.457 56.400 -0.011 0.000 0.804 117 E CB -0.231 29.453 29.700 -0.026 0.000 0.745 117 E HN 0.565 nan 8.360 nan 0.000 0.458 118 N N 0.968 119.672 118.700 0.007 0.000 2.084 118 N HA -0.143 4.595 4.740 -0.003 0.000 0.190 118 N C 1.974 177.503 175.510 0.031 0.000 1.030 118 N CA 0.882 53.944 53.050 0.019 0.000 0.849 118 N CB -0.371 38.134 38.487 0.029 0.000 1.012 118 N HN 0.134 nan 8.380 nan 0.000 0.423 119 L N 0.269 121.518 121.223 0.043 0.000 2.012 119 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 119 L C 2.229 179.139 176.870 0.067 0.000 1.073 119 L CA 0.921 55.786 54.840 0.042 0.000 0.748 119 L CB -0.570 41.508 42.059 0.031 0.000 0.891 119 L HN -0.009 nan 8.230 nan 0.000 0.431 120 V N 0.031 119.995 119.914 0.084 0.000 2.407 120 V HA -0.279 3.840 4.120 -0.003 0.000 0.248 120 V C 2.682 178.812 176.094 0.061 0.000 1.055 120 V CA 1.703 64.081 62.300 0.130 0.000 1.049 120 V CB -0.876 31.042 31.823 0.157 0.000 0.662 120 V HN 0.498 nan 8.190 nan 0.000 0.455 121 A N 0.636 123.473 122.820 0.028 0.000 2.070 121 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 121 A C 2.420 180.009 177.584 0.009 0.000 1.159 121 A CA 2.108 54.147 52.037 0.003 0.000 0.656 121 A CB -0.800 18.198 19.000 -0.004 0.000 0.800 121 A HN 0.662 nan 8.150 nan 0.000 0.453 122 T N -3.493 111.075 114.554 0.023 0.000 2.995 122 T HA 0.009 4.357 4.350 -0.003 0.000 0.269 122 T C 1.496 176.210 174.700 0.024 0.000 1.091 122 T CA 1.376 63.489 62.100 0.022 0.000 1.128 122 T CB -0.202 68.680 68.868 0.022 0.000 0.891 122 T HN 0.088 nan 8.240 nan 0.000 0.492 123 V N 0.655 120.587 119.914 0.030 0.000 2.575 123 V HA 0.218 4.337 4.120 -0.003 0.000 0.242 123 V C 1.220 177.307 176.094 -0.012 0.000 1.045 123 V CA 0.149 62.461 62.300 0.021 0.000 1.065 123 V CB 0.106 31.954 31.823 0.043 0.000 0.717 123 V HN 0.345 nan 8.190 nan 0.000 0.467 124 V N 3.096 122.993 119.914 -0.028 0.000 2.408 124 V HA 0.257 4.375 4.120 -0.003 0.000 0.267 124 V C -2.112 173.939 176.094 -0.072 0.000 1.047 124 V CA -1.519 60.737 62.300 -0.073 0.000 0.937 124 V CB 0.584 32.348 31.823 -0.099 0.000 0.999 124 V HN 0.349 nan 8.190 nan 0.000 0.472 125 P HA 0.043 nan 4.420 nan 0.000 0.269 125 P C 1.174 178.426 177.300 -0.079 0.000 1.217 125 P CA 0.067 63.148 63.100 -0.032 0.000 0.783 125 P CB 0.503 32.240 31.700 0.063 0.000 0.898 126 T N 0.054 114.618 114.554 0.016 0.000 2.881 126 T HA -0.187 4.161 4.350 -0.003 0.000 0.270 126 T C 1.511 176.221 174.700 0.016 0.000 1.068 126 T CA 1.404 63.511 62.100 0.012 0.000 1.131 126 T CB -0.802 68.091 68.868 0.041 0.000 0.871 126 T HN 0.525 nan 8.240 nan 0.000 0.479 127 H N 0.107 119.182 119.070 0.008 0.000 2.545 127 H HA 0.097 4.651 4.556 -0.003 0.000 0.282 127 H C 1.351 176.694 175.328 0.025 0.000 1.020 127 H CA 0.631 56.689 56.048 0.017 0.000 1.243 127 H CB -0.421 29.352 29.762 0.018 0.000 1.377 127 H HN 0.413 nan 8.280 nan 0.000 0.581 128 L N 0.742 121.712 121.223 -0.421 0.000 2.965 128 L HA 0.377 4.716 4.340 -0.003 0.000 0.254 128 L C 2.219 178.972 176.870 -0.195 0.000 1.220 128 L CA 0.157 54.824 54.840 -0.289 0.000 1.023 128 L CB 0.305 42.137 42.059 -0.378 0.000 1.355 128 L HN 0.192 nan 8.230 nan 0.000 0.545 129 A N 0.811 123.554 122.820 -0.128 0.000 1.986 129 A HA -0.215 4.103 4.320 -0.003 0.000 0.220 129 A C 2.521 180.021 177.584 -0.140 0.000 1.171 129 A CA 1.863 53.836 52.037 -0.107 0.000 0.640 129 A CB -0.241 18.729 19.000 -0.050 0.000 0.811 129 A HN 0.449 nan 8.150 nan 0.000 0.451 130 A N -0.411 122.340 122.820 -0.115 0.000 2.024 130 A HA 0.143 4.462 4.320 -0.003 0.000 0.220 130 A C 2.304 179.566 177.584 -0.536 0.000 1.164 130 A CA 1.910 53.873 52.037 -0.122 0.000 0.643 130 A CB -0.699 18.384 19.000 0.138 0.000 0.806 130 A HN 1.107 nan 8.150 nan 0.000 0.451 131 A N -0.890 121.426 122.820 -0.840 0.000 2.123 131 A HA 0.257 4.575 4.320 -0.003 0.000 0.214 131 A C 2.026 179.282 177.584 -0.546 0.000 1.152 131 A CA 1.002 52.270 52.037 -1.280 0.000 0.728 131 A CB -0.483 17.954 19.000 -0.937 0.000 0.814 131 A HN 0.283 nan 8.150 nan 0.000 0.464 132 V N 0.904 120.628 119.914 -0.317 0.000 2.255 132 V HA -0.183 3.936 4.120 -0.003 0.000 0.247 132 V C -0.099 175.935 176.094 -0.100 0.000 1.051 132 V CA 2.684 64.893 62.300 -0.152 0.000 1.018 132 V CB -1.382 30.382 31.823 -0.098 0.000 0.641 132 V HN 0.382 nan 8.190 nan 0.000 0.445 133 P HA -0.177 nan 4.420 nan 0.000 0.215 133 P C 1.680 178.953 177.300 -0.044 0.000 1.153 133 P CA 1.627 64.692 63.100 -0.059 0.000 0.853 133 P CB 0.063 31.736 31.700 -0.046 0.000 0.788 134 E N -0.292 119.878 120.200 -0.050 0.000 2.051 134 E HA -0.143 4.206 4.350 -0.003 0.000 0.192 134 E C 1.814 178.463 176.600 0.083 0.000 0.991 134 E CA 1.194 57.608 56.400 0.022 0.000 0.799 134 E CB -0.494 29.277 29.700 0.118 0.000 0.748 134 E HN -0.102 nan 8.360 nan 0.000 0.449 135 V N 1.256 121.223 119.914 0.087 0.000 2.392 135 V HA -0.269 3.850 4.120 -0.003 0.000 0.249 135 V C 2.435 178.707 176.094 0.297 0.000 1.059 135 V CA 1.824 64.262 62.300 0.229 0.000 1.051 135 V CB -0.744 31.138 31.823 0.098 0.000 0.658 135 V HN 0.478 nan 8.190 nan 0.000 0.455 136 A N -0.475 122.424 122.820 0.132 0.000 2.015 136 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 136 A C 2.368 179.946 177.584 -0.009 0.000 1.163 136 A CA 1.602 53.680 52.037 0.068 0.000 0.646 136 A CB -0.520 18.487 19.000 0.012 0.000 0.806 136 A HN 0.343 nan 8.150 nan 0.000 0.448 137 V N -1.217 118.654 119.914 -0.071 0.000 2.332 137 V HA -0.311 3.808 4.120 -0.003 0.000 0.248 137 V C 2.339 178.292 176.094 -0.235 0.000 1.055 137 V CA 2.094 64.274 62.300 -0.199 0.000 1.038 137 V CB -1.055 30.570 31.823 -0.330 0.000 0.651 137 V HN 0.694 nan 8.190 nan 0.000 0.450 138 Y N -0.837 119.462 120.300 -0.002 0.000 2.242 138 Y HA -0.174 4.375 4.550 -0.003 0.000 0.291 138 Y C 2.153 178.046 175.900 -0.012 0.000 1.137 138 Y CA 1.415 59.512 58.100 -0.006 0.000 1.181 138 Y CB -0.624 37.870 38.460 0.057 0.000 0.989 138 Y HN 0.187 nan 8.280 nan 0.000 0.527 139 L N 0.795 122.005 121.223 -0.022 0.000 2.042 139 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 139 L C 1.959 178.829 176.870 0.000 0.000 1.076 139 L CA 1.895 56.589 54.840 -0.244 0.000 0.749 139 L CB -0.565 41.164 42.059 -0.550 0.000 0.893 139 L HN 0.050 nan 8.230 nan 0.000 0.432 140 K N -0.634 119.765 120.400 -0.001 0.000 2.280 140 K HA -0.099 4.220 4.320 -0.003 0.000 0.202 140 K C 1.307 178.039 176.600 0.221 0.000 1.047 140 K CA 0.966 57.296 56.287 0.072 0.000 0.942 140 K CB -0.011 32.498 32.500 0.014 0.000 0.739 140 K HN 0.384 nan 8.250 nan 0.000 0.457 141 E N -0.199 120.095 120.200 0.156 0.000 2.474 141 E HA 0.062 4.410 4.350 -0.003 0.000 0.195 141 E C 0.779 177.579 176.600 0.333 0.000 1.039 141 E CA 0.232 56.748 56.400 0.194 0.000 0.881 141 E CB 0.830 30.548 29.700 0.031 0.000 0.970 141 E HN 0.037 nan 8.360 nan 0.000 0.486 142 S N 0.254 116.176 115.700 0.369 0.000 2.556 142 S HA -0.006 4.463 4.470 -0.003 0.000 0.216 142 S C 1.582 176.529 174.600 0.579 0.000 0.970 142 S CA 0.286 58.781 58.200 0.491 0.000 0.912 142 S CB 0.508 64.030 63.200 0.537 0.000 0.790 142 S HN 0.253 nan 8.310 nan 0.000 0.504 143 V N -2.487 117.716 119.914 0.482 0.000 3.398 143 V HA 0.726 4.845 4.120 -0.003 0.000 0.298 143 V C 0.513 176.845 176.094 0.397 0.000 1.496 143 V CA 0.128 62.746 62.300 0.530 0.000 1.044 143 V CB -0.274 31.962 31.823 0.689 0.000 0.880 143 V HN 0.350 nan 8.190 nan 0.000 0.443 144 G N 0.875 109.556 108.800 -0.197 0.000 2.408 144 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.682 144 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.682 144 G C -1.220 173.432 174.900 -0.415 0.000 1.303 144 G CA -0.167 44.514 45.100 -0.697 0.000 0.966 144 G HN 0.599 nan 8.290 nan 0.000 0.560 145 N N -0.181 118.339 118.700 -0.301 0.000 2.392 145 N HA 0.440 5.179 4.740 -0.003 0.000 0.283 145 N C 1.280 176.729 175.510 -0.102 0.000 1.003 145 N CA 0.300 53.256 53.050 -0.157 0.000 0.892 145 N CB 1.951 40.404 38.487 -0.056 0.000 1.193 145 N HN 0.582 nan 8.380 nan 0.000 0.487 146 S N 2.337 117.932 115.700 -0.175 0.000 2.356 146 S HA -0.116 4.353 4.470 -0.003 0.000 0.223 146 S C 1.504 176.112 174.600 0.013 0.000 1.032 146 S CA 1.839 60.033 58.200 -0.010 0.000 1.005 146 S CB -0.063 63.010 63.200 -0.212 0.000 0.867 146 S HN 0.736 nan 8.310 nan 0.000 0.449 147 T N 1.897 116.423 114.554 -0.046 0.000 2.708 147 T HA -0.016 4.333 4.350 -0.003 0.000 0.266 147 T C 1.860 176.545 174.700 -0.024 0.000 1.037 147 T CA 1.204 63.288 62.100 -0.027 0.000 1.146 147 T CB -0.190 68.655 68.868 -0.039 0.000 0.865 147 T HN 0.425 nan 8.240 nan 0.000 0.435 148 R N 0.342 120.814 120.500 -0.046 0.000 2.276 148 R HA 0.321 4.660 4.340 -0.003 0.000 0.196 148 R C 0.520 176.781 176.300 -0.066 0.000 0.961 148 R CA 0.026 56.095 56.100 -0.052 0.000 1.024 148 R CB -0.154 30.116 30.300 -0.049 0.000 0.940 148 R HN 0.357 nan 8.270 nan 0.000 0.480 149 I N 3.124 123.631 120.570 -0.104 0.000 6.945 149 I HA -0.302 3.866 4.170 -0.003 0.000 0.126 149 I C -0.846 175.142 176.117 -0.215 0.000 1.748 149 I CA 0.631 61.785 61.300 -0.242 0.000 2.254 149 I CB -1.871 36.061 38.000 -0.113 0.000 3.408 149 I HN 0.326 nan 8.210 nan 0.000 0.230 150 D N 1.647 121.936 120.400 -0.186 0.000 2.531 150 D HA 0.692 5.330 4.640 -0.003 0.000 0.244 150 D C -0.869 175.445 176.300 0.023 0.000 1.090 150 D CA -0.777 53.215 54.000 -0.013 0.000 0.989 150 D CB 1.652 42.488 40.800 0.060 0.000 1.433 150 D HN 0.184 nan 8.370 nan 0.000 0.492 151 Y N -0.648 119.716 120.300 0.107 0.000 2.479 151 Y HA 0.585 5.134 4.550 -0.002 0.000 0.338 151 Y C -0.692 175.507 175.900 0.499 0.000 1.055 151 Y CA -0.340 57.861 58.100 0.169 0.000 1.023 151 Y CB 1.941 40.357 38.460 -0.072 0.000 1.287 151 Y HN 0.818 nan 8.280 nan 0.000 0.447 152 G N 0.676 109.598 108.800 0.202 0.000 2.749 152 G HA2 0.321 4.279 3.960 -0.003 0.000 0.300 152 G HA3 0.321 4.279 3.960 -0.003 0.000 0.300 152 G C 0.182 175.115 174.900 0.056 0.000 1.352 152 G CA -0.259 44.977 45.100 0.227 0.000 0.789 152 G HN 0.771 nan 8.290 nan 0.000 0.509 153 T N -2.431 112.251 114.554 0.214 0.000 3.007 153 T HA 0.079 4.428 4.350 -0.003 0.000 0.270 153 T C 2.227 177.036 174.700 0.182 0.000 1.107 153 T CA 1.826 64.103 62.100 0.296 0.000 1.118 153 T CB -0.150 68.961 68.868 0.405 0.000 0.889 153 T HN 0.851 nan 8.240 nan 0.000 0.506 154 G N 0.705 109.507 108.800 0.004 0.000 2.421 154 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.217 154 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.217 154 G C 1.518 176.338 174.900 -0.132 0.000 1.143 154 G CA 0.398 45.444 45.100 -0.091 0.000 0.784 154 G HN 0.590 nan 8.290 nan 0.000 0.541 155 H N 0.162 119.192 119.070 -0.066 0.000 2.363 155 H HA -0.013 4.542 4.556 -0.002 0.000 0.301 155 H C 2.308 177.746 175.328 0.184 0.000 1.074 155 H CA 1.321 57.334 56.048 -0.057 0.000 1.354 155 H CB -0.182 29.350 29.762 -0.383 0.000 1.397 155 H HN 0.492 nan 8.280 nan 0.000 0.516 156 E N 1.152 121.556 120.200 0.341 0.000 2.085 156 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 156 E C 2.354 179.311 176.600 0.595 0.000 0.994 156 E CA 1.004 57.786 56.400 0.638 0.000 0.801 156 E CB 0.041 30.146 29.700 0.676 0.000 0.743 156 E HN 0.379 nan 8.360 nan 0.000 0.453 157 A N 1.100 124.202 122.820 0.469 0.000 1.933 157 A HA -0.096 4.223 4.320 -0.003 0.000 0.218 157 A C 2.374 180.217 177.584 0.431 0.000 1.175 157 A CA 1.755 54.096 52.037 0.506 0.000 0.628 157 A CB -0.675 18.530 19.000 0.341 0.000 0.814 157 A HN 0.416 nan 8.150 nan 0.000 0.444 158 A N -1.512 121.478 122.820 0.283 0.000 1.972 158 A HA -0.018 4.300 4.320 -0.003 0.000 0.219 158 A C 1.983 179.779 177.584 0.354 0.000 1.169 158 A CA 1.517 53.680 52.037 0.211 0.000 0.635 158 A CB -0.630 18.469 19.000 0.164 0.000 0.810 158 A HN 0.584 nan 8.150 nan 0.000 0.446 159 F N 0.819 120.932 119.950 0.272 0.000 2.146 159 F HA 0.006 4.531 4.527 -0.003 0.000 0.298 159 F C 2.537 178.542 175.800 0.342 0.000 1.096 159 F CA 0.859 58.984 58.000 0.209 0.000 1.275 159 F CB -0.462 38.397 39.000 -0.234 0.000 1.008 159 F HN 0.244 nan 8.300 nan 0.000 0.480 160 A N 0.178 123.275 122.820 0.462 0.000 1.933 160 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 160 A C 2.404 180.150 177.584 0.270 0.000 1.175 160 A CA 1.782 54.080 52.037 0.436 0.000 0.628 160 A CB -1.493 17.840 19.000 0.556 0.000 0.814 160 A HN 0.449 nan 8.150 nan 0.000 0.444 161 A N -0.996 122.002 122.820 0.297 0.000 1.902 161 A HA -0.019 4.300 4.320 -0.003 0.000 0.217 161 A C 2.013 179.408 177.584 -0.315 0.000 1.181 161 A CA 1.571 53.589 52.037 -0.031 0.000 0.623 161 A CB -0.743 18.102 19.000 -0.259 0.000 0.818 161 A HN 0.757 nan 8.150 nan 0.000 0.443 162 F N 0.957 120.732 119.950 -0.291 0.000 2.091 162 F HA -0.211 4.314 4.527 -0.004 0.000 0.299 162 F C 1.839 177.446 175.800 -0.322 0.000 1.103 162 F CA 1.997 59.852 58.000 -0.242 0.000 1.228 162 F CB -0.453 38.444 39.000 -0.171 0.000 0.984 162 F HN 0.153 nan 8.300 nan 0.000 0.477 163 L N -0.711 120.193 121.223 -0.531 0.000 2.046 163 L HA -0.239 4.100 4.340 -0.003 0.000 0.208 163 L C 2.878 179.354 176.870 -0.657 0.000 1.077 163 L CA 1.269 55.778 54.840 -0.552 0.000 0.747 163 L CB -1.204 40.739 42.059 -0.193 0.000 0.896 163 L HN 0.438 nan 8.230 nan 0.000 0.432 164 C N -0.184 118.556 119.300 -0.934 0.000 2.413 164 C HA -0.213 4.245 4.460 -0.003 0.000 0.276 164 C C 3.145 177.744 174.990 -0.652 0.000 1.248 164 C CA 0.911 59.149 59.018 -1.301 0.000 1.742 164 C CB -0.866 26.239 27.740 -1.060 0.000 2.017 164 C HN 0.698 nan 8.230 nan 0.000 0.481 165 C N 0.512 119.524 119.300 -0.481 0.000 2.429 165 C HA -0.075 4.384 4.460 -0.003 0.000 0.277 165 C C 2.546 177.373 174.990 -0.271 0.000 1.262 165 C CA 1.181 60.021 59.018 -0.297 0.000 1.733 165 C CB -1.567 26.047 27.740 -0.211 0.000 2.010 165 C HN 0.659 nan 8.230 nan 0.000 0.483 166 L N -0.256 120.738 121.223 -0.383 0.000 2.131 166 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 166 L C 2.602 179.340 176.870 -0.220 0.000 1.092 166 L CA 1.160 55.810 54.840 -0.317 0.000 0.759 166 L CB -0.662 41.142 42.059 -0.426 0.000 0.903 166 L HN 0.452 nan 8.230 nan 0.000 0.435 167 C N -0.148 119.003 119.300 -0.248 0.000 2.446 167 C HA -0.116 4.342 4.460 -0.003 0.000 0.277 167 C C 2.774 177.697 174.990 -0.113 0.000 1.275 167 C CA 0.496 59.423 59.018 -0.152 0.000 1.727 167 C CB -0.589 27.069 27.740 -0.135 0.000 2.010 167 C HN 0.433 nan 8.230 nan 0.000 0.486 168 K N 1.318 121.634 120.400 -0.142 0.000 2.063 168 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 168 K C 1.605 178.192 176.600 -0.021 0.000 1.048 168 K CA 1.641 57.885 56.287 -0.071 0.000 0.928 168 K CB -0.333 32.125 32.500 -0.070 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.442 169 I N -3.039 117.518 120.570 -0.021 0.000 3.564 169 I HA 0.191 4.359 4.170 -0.003 0.000 0.294 169 I C 0.884 177.003 176.117 0.004 0.000 1.289 169 I CA 0.613 61.925 61.300 0.021 0.000 1.325 169 I CB -0.038 37.982 38.000 0.033 0.000 1.039 169 I HN 0.225 nan 8.210 nan 0.000 0.474 170 G N 1.195 109.983 108.800 -0.019 0.000 2.141 170 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.242 170 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.242 170 G C 0.609 175.504 174.900 -0.009 0.000 0.982 170 G CA 0.327 45.425 45.100 -0.004 0.000 0.662 170 G HN 0.289 nan 8.290 nan 0.000 0.527 171 V N 0.039 119.926 119.914 -0.045 0.000 2.358 171 V HA 0.150 4.269 4.120 -0.003 0.000 0.246 171 V C 1.740 177.805 176.094 -0.047 0.000 1.047 171 V CA 1.856 64.125 62.300 -0.052 0.000 1.035 171 V CB -0.203 31.563 31.823 -0.095 0.000 0.658 171 V HN 0.429 nan 8.190 nan 0.000 0.452 172 L N 0.493 121.675 121.223 -0.068 0.000 2.322 172 L HA 0.517 4.856 4.340 -0.003 0.000 0.279 172 L C 0.173 177.023 176.870 -0.032 0.000 1.036 172 L CA -0.480 54.329 54.840 -0.052 0.000 0.807 172 L CB 1.211 43.226 42.059 -0.073 0.000 1.226 172 L HN 0.128 nan 8.230 nan 0.000 0.433 173 R N 1.210 121.698 120.500 -0.020 0.000 2.943 173 R HA 0.383 4.721 4.340 -0.003 0.000 0.246 173 R C 0.867 177.156 176.300 -0.019 0.000 1.201 173 R CA -0.864 55.228 56.100 -0.013 0.000 1.056 173 R CB 1.062 31.359 30.300 -0.005 0.000 1.243 173 R HN 0.313 nan 8.270 nan 0.000 0.498 174 V N 1.582 121.485 119.914 -0.018 0.000 2.469 174 V HA -0.236 3.882 4.120 -0.003 0.000 0.251 174 V C 1.598 177.667 176.094 -0.040 0.000 1.064 174 V CA 2.411 64.692 62.300 -0.032 0.000 1.066 174 V CB -0.625 31.182 31.823 -0.026 0.000 0.667 174 V HN 0.747 nan 8.190 nan 0.000 0.461 175 D N -0.867 119.521 120.400 -0.021 0.000 2.371 175 D HA -0.144 4.495 4.640 -0.003 0.000 0.221 175 D C 1.237 177.531 176.300 -0.009 0.000 0.986 175 D CA 0.676 54.672 54.000 -0.008 0.000 0.899 175 D CB -0.349 40.457 40.800 0.010 0.000 0.902 175 D HN 0.380 nan 8.370 nan 0.000 0.530 176 D N 0.426 120.808 120.400 -0.030 0.000 2.350 176 D HA -0.019 4.619 4.640 -0.003 0.000 0.213 176 D C 1.792 178.021 176.300 -0.119 0.000 1.031 176 D CA 0.141 54.116 54.000 -0.042 0.000 0.861 176 D CB 0.223 41.004 40.800 -0.031 0.000 0.926 176 D HN 0.381 nan 8.370 nan 0.000 0.520 177 Q N 0.259 119.966 119.800 -0.155 0.000 2.084 177 Q HA -0.075 4.263 4.340 -0.003 0.000 0.202 177 Q C 2.234 177.981 176.000 -0.422 0.000 0.978 177 Q CA 0.861 56.505 55.803 -0.266 0.000 0.844 177 Q CB 0.156 28.742 28.738 -0.254 0.000 0.898 177 Q HN 0.340 nan 8.270 nan 0.000 0.426 178 I N 0.481 120.801 120.570 -0.417 0.000 2.179 178 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 178 I C 2.422 178.054 176.117 -0.808 0.000 1.088 178 I CA 0.956 61.843 61.300 -0.688 0.000 1.357 178 I CB -0.423 37.271 38.000 -0.510 0.000 1.051 178 I HN 0.147 nan 8.210 nan 0.000 0.409 179 A N 1.042 123.517 122.820 -0.576 0.000 1.940 179 A HA -0.194 4.125 4.320 -0.003 0.000 0.219 179 A C 2.309 179.745 177.584 -0.246 0.000 1.176 179 A CA 1.500 53.258 52.037 -0.466 0.000 0.631 179 A CB -0.913 18.056 19.000 -0.051 0.000 0.814 179 A HN 0.408 nan 8.150 nan 0.000 0.446 180 I N -0.509 119.919 120.570 -0.237 0.000 2.194 180 I HA -0.278 3.890 4.170 -0.003 0.000 0.246 180 I C 2.290 178.323 176.117 -0.140 0.000 1.093 180 I CA 1.549 62.757 61.300 -0.154 0.000 1.355 180 I CB -0.312 37.568 38.000 -0.200 0.000 1.046 180 I HN 0.205 nan 8.210 nan 0.000 0.413 181 V N -0.084 119.611 119.914 -0.365 0.000 2.331 181 V HA -0.171 3.947 4.120 -0.003 0.000 0.242 181 V C 2.126 178.315 176.094 0.160 0.000 1.034 181 V CA 1.507 63.651 62.300 -0.261 0.000 1.027 181 V CB -0.591 30.832 31.823 -0.667 0.000 0.667 181 V HN 0.210 nan 8.190 nan 0.000 0.457 182 F N 0.459 120.278 119.950 -0.218 0.000 2.456 182 F HA 0.099 4.624 4.527 -0.003 0.000 0.298 182 F C 2.163 177.951 175.800 -0.020 0.000 1.104 182 F CA 1.185 59.096 58.000 -0.148 0.000 1.435 182 F CB -0.505 38.286 39.000 -0.349 0.000 1.078 182 F HN 0.181 nan 8.300 nan 0.000 0.546 183 K N -0.175 120.317 120.400 0.153 0.000 2.266 183 K HA 0.148 4.466 4.320 -0.003 0.000 0.209 183 K C 1.853 178.577 176.600 0.208 0.000 1.065 183 K CA 0.763 57.177 56.287 0.211 0.000 0.946 183 K CB -0.386 32.262 32.500 0.248 0.000 1.069 183 K HN -0.085 nan 8.250 nan 0.000 0.472 184 V N 0.848 120.890 119.914 0.214 0.000 2.302 184 V HA -0.076 4.043 4.120 -0.003 0.000 0.243 184 V C 2.033 178.386 176.094 0.431 0.000 1.036 184 V CA 1.683 64.163 62.300 0.300 0.000 1.020 184 V CB -0.529 31.464 31.823 0.283 0.000 0.657 184 V HN 0.252 nan 8.190 nan 0.000 0.453 185 F N 1.341 121.484 119.950 0.321 0.000 2.171 185 F HA -0.145 4.380 4.527 -0.002 0.000 0.300 185 F C 2.361 178.373 175.800 0.354 0.000 1.090 185 F CA 1.873 60.139 58.000 0.442 0.000 1.293 185 F CB -0.413 38.849 39.000 0.437 0.000 1.013 185 F HN 0.146 nan 8.300 nan 0.000 0.486 186 N N 0.092 118.991 118.700 0.333 0.000 2.069 186 N HA -0.277 4.462 4.740 -0.003 0.000 0.191 186 N C 2.133 177.672 175.510 0.048 0.000 1.031 186 N CA 1.246 54.399 53.050 0.172 0.000 0.852 186 N CB -0.138 38.458 38.487 0.180 0.000 1.018 186 N HN 0.157 nan 8.380 nan 0.000 0.423 187 R N 0.255 120.809 120.500 0.090 0.000 2.075 187 R HA -0.140 4.199 4.340 -0.003 0.000 0.232 187 R C 2.181 178.455 176.300 -0.044 0.000 1.126 187 R CA 1.281 57.400 56.100 0.032 0.000 0.963 187 R CB -1.151 29.198 30.300 0.082 0.000 0.858 187 R HN 0.392 nan 8.270 nan 0.000 0.435 188 Y N 0.562 120.750 120.300 -0.186 0.000 2.151 188 Y HA -0.218 4.330 4.550 -0.003 0.000 0.284 188 Y C 1.599 177.221 175.900 -0.464 0.000 1.166 188 Y CA 2.071 59.923 58.100 -0.413 0.000 1.163 188 Y CB -0.274 37.758 38.460 -0.712 0.000 0.974 188 Y HN 0.084 nan 8.280 nan 0.000 0.511 189 L N 0.086 121.012 121.223 -0.496 0.000 2.083 189 L HA -0.202 4.137 4.340 -0.003 0.000 0.209 189 L C 2.389 178.949 176.870 -0.517 0.000 1.083 189 L CA 1.707 56.202 54.840 -0.576 0.000 0.752 189 L CB -0.568 41.259 42.059 -0.386 0.000 0.899 189 L HN 0.284 nan 8.230 nan 0.000 0.433 190 E N -0.342 119.647 120.200 -0.353 0.000 2.077 190 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 190 E C 2.258 178.644 176.600 -0.356 0.000 0.989 190 E CA 1.449 57.668 56.400 -0.302 0.000 0.800 190 E CB -0.098 29.498 29.700 -0.174 0.000 0.746 190 E HN 0.277 nan 8.360 nan 0.000 0.452 191 V N 1.139 120.833 119.914 -0.367 0.000 2.358 191 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 191 V C 2.257 178.045 176.094 -0.510 0.000 1.047 191 V CA 1.267 63.351 62.300 -0.360 0.000 1.035 191 V CB -0.348 31.319 31.823 -0.260 0.000 0.658 191 V HN 0.318 nan 8.190 nan 0.000 0.452 192 M N -0.218 118.947 119.600 -0.725 0.000 2.117 192 M HA -0.143 4.336 4.480 -0.003 0.000 0.262 192 M C 2.304 178.123 176.300 -0.801 0.000 1.065 192 M CA 1.684 56.462 55.300 -0.869 0.000 1.114 192 M CB -1.308 30.596 32.600 -1.159 0.000 1.361 192 M HN 0.284 nan 8.290 nan 0.000 0.408 193 R N 0.006 120.053 120.500 -0.756 0.000 2.081 193 R HA -0.158 4.181 4.340 -0.003 0.000 0.235 193 R C 2.322 178.363 176.300 -0.431 0.000 1.131 193 R CA 1.474 57.123 56.100 -0.753 0.000 0.960 193 R CB -0.339 29.401 30.300 -0.934 0.000 0.856 193 R HN 0.370 nan 8.270 nan 0.000 0.436 194 K N 1.036 121.200 120.400 -0.393 0.000 2.057 194 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 194 K C 2.035 178.406 176.600 -0.382 0.000 1.049 194 K CA 1.069 57.166 56.287 -0.316 0.000 0.931 194 K CB -0.030 32.303 32.500 -0.279 0.000 0.714 194 K HN 0.093 nan 8.250 nan 0.000 0.440 195 L N 0.769 121.727 121.223 -0.442 0.000 2.012 195 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 195 L C 2.637 179.318 176.870 -0.314 0.000 1.073 195 L CA 1.564 56.172 54.840 -0.387 0.000 0.748 195 L CB -0.426 41.384 42.059 -0.416 0.000 0.891 195 L HN 0.314 nan 8.230 nan 0.000 0.431 196 Q N -0.203 119.336 119.800 -0.436 0.000 2.050 196 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 196 Q C 2.252 178.153 176.000 -0.165 0.000 0.980 196 Q CA 1.631 57.186 55.803 -0.413 0.000 0.840 196 Q CB -0.019 28.283 28.738 -0.726 0.000 0.898 196 Q HN 0.423 nan 8.270 nan 0.000 0.424 197 K N -0.415 119.907 120.400 -0.130 0.000 2.007 197 K HA -0.043 4.275 4.320 -0.003 0.000 0.206 197 K C 2.267 178.777 176.600 -0.152 0.000 1.047 197 K CA 1.553 57.794 56.287 -0.076 0.000 0.937 197 K CB -0.113 32.365 32.500 -0.036 0.000 0.718 197 K HN 0.112 nan 8.250 nan 0.000 0.438 198 T N 0.397 114.775 114.554 -0.293 0.000 2.746 198 T HA -0.138 4.211 4.350 -0.003 0.000 0.267 198 T C 1.057 175.503 174.700 -0.423 0.000 1.039 198 T CA 1.390 63.217 62.100 -0.455 0.000 1.142 198 T CB -0.189 68.219 68.868 -0.767 0.000 0.866 198 T HN 0.181 nan 8.240 nan 0.000 0.444 199 Y N 0.350 120.611 120.300 -0.065 0.000 2.524 199 Y HA 0.469 5.017 4.550 -0.003 0.000 0.266 199 Y C 0.661 176.549 175.900 -0.019 0.000 1.180 199 Y CA -1.052 57.038 58.100 -0.015 0.000 1.244 199 Y CB -0.163 38.323 38.460 0.043 0.000 1.125 199 Y HN -0.047 nan 8.280 nan 0.000 0.524 200 R N -0.476 120.064 120.500 0.066 0.000 3.333 200 R HA -0.218 4.121 4.340 -0.003 0.000 0.256 200 R C -0.567 175.799 176.300 0.110 0.000 1.010 200 R CA 0.465 56.612 56.100 0.078 0.000 0.680 200 R CB -2.336 28.010 30.300 0.077 0.000 1.102 200 R HN 0.375 nan 8.270 nan 0.000 0.440 201 M N 0.426 120.064 119.600 0.064 0.000 2.245 201 M HA 0.061 4.540 4.480 -0.003 0.000 0.344 201 M C 0.751 177.197 176.300 0.243 0.000 1.170 201 M CA 0.810 56.137 55.300 0.045 0.000 1.135 201 M CB 0.529 33.046 32.600 -0.139 0.000 1.574 201 M HN 0.095 nan 8.290 nan 0.000 0.452 202 E N 3.046 123.373 120.200 0.211 0.000 2.301 202 E HA 0.281 4.629 4.350 -0.003 0.000 0.275 202 E C -2.297 174.505 176.600 0.336 0.000 1.030 202 E CA -1.896 54.647 56.400 0.237 0.000 0.852 202 E CB 0.632 30.394 29.700 0.103 0.000 1.060 202 E HN 0.283 nan 8.360 nan 0.000 0.401 203 P HA -0.069 nan 4.420 nan 0.000 0.266 203 P C -0.387 176.997 177.300 0.140 0.000 1.195 203 P CA 0.337 63.480 63.100 0.071 0.000 0.768 203 P CB 0.776 32.348 31.700 -0.213 0.000 0.838 204 A N 3.060 126.003 122.820 0.206 0.000 2.072 204 A HA 0.281 4.599 4.320 -0.003 0.000 0.216 204 A C 1.302 178.943 177.584 0.095 0.000 1.156 204 A CA 1.725 53.854 52.037 0.154 0.000 0.701 204 A CB -0.686 18.438 19.000 0.206 0.000 0.816 204 A HN 0.607 nan 8.150 nan 0.000 0.458 205 G N -1.236 107.620 108.800 0.092 0.000 3.286 205 G HA2 0.446 4.404 3.960 -0.003 0.000 0.166 205 G HA3 0.446 4.404 3.960 -0.003 0.000 0.166 205 G C -0.294 174.637 174.900 0.052 0.000 1.155 205 G CA 0.169 45.309 45.100 0.068 0.000 0.871 205 G HN 0.173 nan 8.290 nan 0.000 0.637 206 S N 0.083 115.822 115.700 0.065 0.000 2.568 206 S HA 0.389 4.858 4.470 -0.003 0.000 0.282 206 S C -0.082 174.588 174.600 0.117 0.000 1.338 206 S CA 0.104 58.358 58.200 0.091 0.000 1.045 206 S CB 1.152 64.434 63.200 0.138 0.000 0.873 206 S HN 0.536 nan 8.310 nan 0.000 0.516 207 Q N 0.068 119.962 119.800 0.158 0.000 2.456 207 Q HA 0.528 4.866 4.340 -0.003 0.000 0.283 207 Q C 0.585 176.664 176.000 0.132 0.000 1.084 207 Q CA -0.075 55.784 55.803 0.094 0.000 0.801 207 Q CB 1.655 30.422 28.738 0.048 0.000 1.434 207 Q HN 0.872 nan 8.270 nan 0.000 0.419 208 G N 0.701 109.528 108.800 0.045 0.000 2.622 208 G HA2 -0.374 3.585 3.960 -0.003 0.000 0.307 208 G HA3 -0.374 3.585 3.960 -0.003 0.000 0.307 208 G C 0.842 175.741 174.900 -0.002 0.000 1.226 208 G CA 1.218 46.327 45.100 0.014 0.000 0.997 208 G HN 1.169 nan 8.290 nan 0.000 0.551 209 V N -3.169 116.696 119.914 -0.081 0.000 2.568 209 V HA -0.078 4.040 4.120 -0.003 0.000 0.253 209 V C 2.307 178.289 176.094 -0.187 0.000 1.072 209 V CA 2.670 64.849 62.300 -0.202 0.000 1.084 209 V CB -0.965 30.634 31.823 -0.372 0.000 0.676 209 V HN 0.627 nan 8.190 nan 0.000 0.469 210 W N 1.272 122.581 121.300 0.014 0.000 2.800 210 W HA 0.496 5.154 4.660 -0.003 0.000 0.249 210 W C 1.331 177.873 176.519 0.038 0.000 1.294 210 W CA 0.354 57.715 57.345 0.027 0.000 1.402 210 W CB 0.020 29.495 29.460 0.025 0.000 1.126 210 W HN 0.456 nan 8.180 nan 0.000 0.652 211 G N -0.859 108.069 108.800 0.214 0.000 2.605 211 G HA2 0.367 4.325 3.960 -0.003 0.000 0.296 211 G HA3 0.367 4.325 3.960 -0.003 0.000 0.296 211 G C -0.506 174.424 174.900 0.050 0.000 1.304 211 G CA -0.694 44.496 45.100 0.151 0.000 0.941 211 G HN -0.051 nan 8.290 nan 0.000 0.475 212 L N -0.226 120.993 121.223 -0.007 0.000 2.005 212 L HA 0.276 4.615 4.340 -0.003 0.000 0.207 212 L C 0.567 177.291 176.870 -0.243 0.000 1.072 212 L CA 2.116 56.834 54.840 -0.203 0.000 0.744 212 L CB -0.135 41.629 42.059 -0.492 0.000 0.895 212 L HN 0.644 nan 8.230 nan 0.000 0.433 213 D N -3.197 117.116 120.400 -0.146 0.000 2.661 213 D HA 0.171 4.809 4.640 -0.003 0.000 0.228 213 D C 0.156 176.479 176.300 0.039 0.000 1.183 213 D CA -0.451 53.535 54.000 -0.023 0.000 0.844 213 D CB 1.281 42.153 40.800 0.121 0.000 1.555 213 D HN -0.069 nan 8.370 nan 0.000 0.453 214 D N 1.365 121.739 120.400 -0.042 0.000 2.218 214 D HA -0.038 4.600 4.640 -0.003 0.000 0.204 214 D C 0.754 176.889 176.300 -0.274 0.000 0.976 214 D CA 1.181 55.016 54.000 -0.276 0.000 0.853 214 D CB 0.162 40.605 40.800 -0.594 0.000 0.939 214 D HN 0.373 nan 8.370 nan 0.000 0.481 215 F N -0.767 119.359 119.950 0.293 0.000 2.658 215 F HA 0.218 4.744 4.527 -0.002 0.000 0.293 215 F C 0.902 176.990 175.800 0.480 0.000 0.986 215 F CA -0.194 58.047 58.000 0.403 0.000 1.182 215 F CB 0.343 39.528 39.000 0.307 0.000 0.965 215 F HN -0.315 nan 8.300 nan 0.000 0.659 216 Q N -0.809 119.350 119.800 0.598 0.000 2.378 216 Q HA 0.419 4.758 4.340 -0.003 0.000 0.276 216 Q C -0.265 176.090 176.000 0.592 0.000 1.083 216 Q CA -0.409 55.734 55.803 0.566 0.000 0.856 216 Q CB 2.458 31.432 28.738 0.394 0.000 1.383 216 Q HN 0.267 nan 8.270 nan 0.000 0.458 217 F N -0.862 119.344 119.950 0.427 0.000 2.157 217 F HA 0.161 4.687 4.527 -0.003 0.000 0.277 217 F C 1.520 177.382 175.800 0.103 0.000 0.904 217 F CA 0.055 58.270 58.000 0.359 0.000 1.121 217 F CB 0.344 39.551 39.000 0.345 0.000 1.195 217 F HN 0.365 nan 8.300 nan 0.000 0.726 218 L N 2.251 123.563 121.223 0.149 0.000 2.051 218 L HA -0.183 4.155 4.340 -0.003 0.000 0.214 218 L C -0.918 175.713 176.870 -0.397 0.000 1.076 218 L CA 1.595 56.134 54.840 -0.502 0.000 0.758 218 L CB -1.889 39.598 42.059 -0.952 0.000 0.890 218 L HN 0.149 nan 8.230 nan 0.000 0.433 219 P HA -0.175 nan 4.420 nan 0.000 0.225 219 P C 1.371 178.558 177.300 -0.189 0.000 1.148 219 P CA 1.469 64.584 63.100 0.025 0.000 0.779 219 P CB -0.059 31.631 31.700 -0.017 0.000 0.780 220 F N -0.549 119.338 119.950 -0.105 0.000 2.293 220 F HA 0.024 4.550 4.527 -0.002 0.000 0.297 220 F C 2.514 178.397 175.800 0.138 0.000 1.089 220 F CA 0.715 58.593 58.000 -0.203 0.000 1.377 220 F CB -0.971 37.777 39.000 -0.419 0.000 1.051 220 F HN -0.220 nan 8.300 nan 0.000 0.511 221 I N -1.173 119.505 120.570 0.181 0.000 2.110 221 I HA -0.268 3.900 4.170 -0.003 0.000 0.236 221 I C 2.172 178.403 176.117 0.189 0.000 1.068 221 I CA 1.094 62.458 61.300 0.107 0.000 1.333 221 I CB -0.547 37.336 38.000 -0.196 0.000 1.054 221 I HN 0.140 nan 8.210 nan 0.000 0.402 222 W N 1.307 122.652 121.300 0.075 0.000 2.363 222 W HA -0.035 4.623 4.660 -0.002 0.000 0.296 222 W C 2.583 179.178 176.519 0.128 0.000 1.212 222 W CA 1.194 58.568 57.345 0.048 0.000 1.260 222 W CB -1.772 27.674 29.460 -0.024 0.000 1.131 222 W HN 0.194 nan 8.180 nan 0.000 0.530 223 G N 0.531 109.557 108.800 0.378 0.000 2.418 223 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 223 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 223 G C 1.698 176.726 174.900 0.213 0.000 1.158 223 G CA 1.969 47.262 45.100 0.321 0.000 0.771 223 G HN 0.310 nan 8.290 nan 0.000 0.545 224 S N 0.277 116.190 115.700 0.354 0.000 2.402 224 S HA -0.097 4.371 4.470 -0.003 0.000 0.229 224 S C 2.379 177.029 174.600 0.084 0.000 1.021 224 S CA 1.664 59.953 58.200 0.150 0.000 0.974 224 S CB -0.473 62.997 63.200 0.449 0.000 0.800 224 S HN 0.284 nan 8.310 nan 0.000 0.484 225 S N 1.571 117.371 115.700 0.166 0.000 2.368 225 S HA -0.188 4.281 4.470 -0.003 0.000 0.225 225 S C 2.167 176.812 174.600 0.073 0.000 1.030 225 S CA 1.430 59.708 58.200 0.130 0.000 0.999 225 S CB -0.636 62.661 63.200 0.163 0.000 0.844 225 S HN 0.686 nan 8.310 nan 0.000 0.459 226 Q N -0.091 119.769 119.800 0.101 0.000 2.152 226 Q HA -0.115 4.223 4.340 -0.003 0.000 0.206 226 Q C 1.907 177.897 176.000 -0.017 0.000 0.985 226 Q CA 1.550 57.428 55.803 0.126 0.000 0.863 226 Q CB -0.272 28.609 28.738 0.238 0.000 0.904 226 Q HN 0.530 nan 8.270 nan 0.000 0.422 227 L N 0.319 121.351 121.223 -0.317 0.000 2.592 227 L HA 0.132 4.470 4.340 -0.003 0.000 0.227 227 L C 0.516 177.209 176.870 -0.296 0.000 1.127 227 L CA -0.389 54.033 54.840 -0.697 0.000 0.884 227 L CB 0.214 41.125 42.059 -1.913 0.000 1.065 227 L HN 0.134 nan 8.230 nan 0.000 0.457 228 I N 1.308 121.854 120.570 -0.040 0.000 2.741 228 I HA -0.132 4.036 4.170 -0.003 0.000 0.288 228 I C 0.370 176.550 176.117 0.106 0.000 1.192 228 I CA 0.481 61.850 61.300 0.115 0.000 1.426 228 I CB 0.173 38.237 38.000 0.106 0.000 1.367 228 I HN 0.263 nan 8.210 nan 0.000 0.563 229 D N 2.398 122.888 120.400 0.150 0.000 3.076 229 D HA -0.230 4.409 4.640 -0.003 0.000 0.218 229 D C 0.433 176.804 176.300 0.119 0.000 1.156 229 D CA 0.715 54.785 54.000 0.117 0.000 0.921 229 D CB -1.395 39.448 40.800 0.072 0.000 1.113 229 D HN 0.605 nan 8.370 nan 0.000 0.418 230 H N 0.899 120.006 119.070 0.062 0.000 2.972 230 H HA 0.040 4.594 4.556 -0.003 0.000 0.343 230 H C -1.015 174.369 175.328 0.093 0.000 1.054 230 H CA 0.160 56.232 56.048 0.040 0.000 1.412 230 H CB 1.170 30.901 29.762 -0.052 0.000 1.385 230 H HN 0.014 nan 8.280 nan 0.000 0.600 231 P HA -0.105 nan 4.420 nan 0.000 0.231 231 P C 0.613 178.060 177.300 0.246 0.000 1.168 231 P CA 1.043 64.165 63.100 0.037 0.000 0.779 231 P CB 0.277 31.945 31.700 -0.054 0.000 0.844 232 Y N -0.096 120.389 120.300 0.309 0.000 2.784 232 Y HA 0.320 4.869 4.550 -0.003 0.000 0.267 232 Y C 0.735 176.810 175.900 0.291 0.000 1.117 232 Y CA -0.321 57.933 58.100 0.256 0.000 1.231 232 Y CB -0.214 38.339 38.460 0.155 0.000 1.441 232 Y HN -0.356 nan 8.280 nan 0.000 0.469 233 L N 3.338 124.655 121.223 0.158 0.000 2.410 233 L HA 0.209 4.547 4.340 -0.003 0.000 0.273 233 L C -0.407 176.640 176.870 0.294 0.000 1.144 233 L CA 0.486 55.262 54.840 -0.105 0.000 0.863 233 L CB 0.655 42.450 42.059 -0.441 0.000 1.140 233 L HN 0.276 nan 8.230 nan 0.000 0.463 234 E N 4.066 124.409 120.200 0.238 0.000 2.320 234 E HA 0.293 4.641 4.350 -0.003 0.000 0.264 234 E C -1.862 174.400 176.600 -0.563 0.000 0.923 234 E CA -1.813 54.462 56.400 -0.209 0.000 0.796 234 E CB 1.669 31.194 29.700 -0.291 0.000 1.262 234 E HN 0.248 nan 8.360 nan 0.000 0.428 235 P HA -0.270 nan 4.420 nan 0.000 0.216 235 P C 1.012 177.822 177.300 -0.817 0.000 1.154 235 P CA 1.701 64.100 63.100 -1.168 0.000 0.865 235 P CB 0.008 31.104 31.700 -1.007 0.000 0.789 236 R N -1.547 118.498 120.500 -0.758 0.000 2.200 236 R HA -0.165 4.174 4.340 -0.003 0.000 0.234 236 R C 1.802 177.726 176.300 -0.626 0.000 1.127 236 R CA 1.305 56.949 56.100 -0.759 0.000 0.989 236 R CB -1.482 28.426 30.300 -0.654 0.000 0.869 236 R HN 0.318 nan 8.270 nan 0.000 0.459 237 H N 0.852 119.705 119.070 -0.361 0.000 2.521 237 H HA -0.090 4.465 4.556 -0.002 0.000 0.286 237 H C 1.599 176.910 175.328 -0.029 0.000 1.034 237 H CA 1.333 57.277 56.048 -0.174 0.000 1.278 237 H CB -0.165 29.511 29.762 -0.144 0.000 1.386 237 H HN 0.485 nan 8.280 nan 0.000 0.567 238 F N 0.737 120.722 119.950 0.059 0.000 2.661 238 F HA 0.032 4.558 4.527 -0.002 0.000 0.298 238 F C 1.646 177.442 175.800 -0.007 0.000 1.137 238 F CA 0.303 58.386 58.000 0.138 0.000 1.454 238 F CB -0.773 38.421 39.000 0.324 0.000 1.103 238 F HN -0.062 nan 8.300 nan 0.000 0.577 239 V N -1.986 117.734 119.914 -0.324 0.000 3.596 239 V HA 0.195 4.314 4.120 -0.003 0.000 0.289 239 V C -0.085 175.957 176.094 -0.087 0.000 1.336 239 V CA 0.055 62.129 62.300 -0.376 0.000 1.137 239 V CB -0.903 30.551 31.823 -0.614 0.000 0.966 239 V HN 0.221 nan 8.190 nan 0.000 0.428 240 D N 1.038 121.446 120.400 0.012 0.000 2.359 240 D HA 0.202 4.840 4.640 -0.003 0.000 0.230 240 D C 1.126 177.516 176.300 0.150 0.000 1.118 240 D CA -0.076 53.983 54.000 0.097 0.000 0.844 240 D CB 1.396 42.288 40.800 0.154 0.000 1.059 240 D HN 0.375 nan 8.370 nan 0.000 0.493 241 E N 2.875 123.163 120.200 0.147 0.000 2.110 241 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 241 E C 1.456 178.148 176.600 0.153 0.000 0.988 241 E CA 0.789 57.285 56.400 0.160 0.000 0.804 241 E CB 0.257 30.044 29.700 0.145 0.000 0.745 241 E HN 0.507 nan 8.360 nan 0.000 0.458 242 K N 0.889 121.371 120.400 0.138 0.000 2.026 242 K HA -0.140 4.179 4.320 -0.003 0.000 0.208 242 K C 2.169 178.859 176.600 0.150 0.000 1.048 242 K CA 1.182 57.546 56.287 0.129 0.000 0.929 242 K CB -0.104 32.462 32.500 0.109 0.000 0.713 242 K HN 0.056 nan 8.250 nan 0.000 0.439 243 A N 0.750 123.672 122.820 0.169 0.000 1.902 243 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 243 A C 2.250 179.958 177.584 0.208 0.000 1.181 243 A CA 1.722 53.867 52.037 0.180 0.000 0.623 243 A CB -0.686 18.416 19.000 0.170 0.000 0.818 243 A HN 0.187 nan 8.150 nan 0.000 0.443 244 V N 0.961 121.015 119.914 0.234 0.000 2.295 244 V HA -0.259 3.860 4.120 -0.003 0.000 0.246 244 V C 2.295 178.577 176.094 0.313 0.000 1.049 244 V CA 2.129 64.597 62.300 0.279 0.000 1.024 244 V CB -0.993 30.997 31.823 0.278 0.000 0.648 244 V HN 0.546 nan 8.190 nan 0.000 0.447 245 N N 0.270 119.123 118.700 0.255 0.000 2.166 245 N HA -0.165 4.573 4.740 -0.003 0.000 0.186 245 N C 1.775 177.456 175.510 0.284 0.000 1.019 245 N CA 1.379 54.601 53.050 0.288 0.000 0.856 245 N CB -0.221 38.371 38.487 0.176 0.000 0.993 245 N HN 0.615 nan 8.380 nan 0.000 0.426 246 E N -0.351 119.966 120.200 0.194 0.000 2.435 246 E HA 0.109 4.457 4.350 -0.003 0.000 0.195 246 E C 0.510 177.177 176.600 0.111 0.000 1.029 246 E CA 0.250 56.725 56.400 0.125 0.000 0.865 246 E CB 0.224 29.982 29.700 0.097 0.000 0.833 246 E HN 0.364 nan 8.360 nan 0.000 0.510 247 N N -0.371 118.428 118.700 0.165 0.000 2.129 247 N HA -0.024 4.714 4.740 -0.003 0.000 0.222 247 N C 1.257 176.869 175.510 0.170 0.000 1.303 247 N CA 0.210 53.371 53.050 0.185 0.000 0.897 247 N CB 0.375 39.021 38.487 0.265 0.000 1.093 247 N HN 0.326 nan 8.380 nan 0.000 0.501 248 H N 1.383 120.547 119.070 0.158 0.000 2.422 248 H HA 0.067 4.621 4.556 -0.003 0.000 0.298 248 H C 1.497 176.863 175.328 0.063 0.000 1.098 248 H CA 1.414 57.546 56.048 0.140 0.000 1.315 248 H CB -0.062 29.779 29.762 0.132 0.000 1.382 248 H HN -0.018 nan 8.280 nan 0.000 0.523 249 K N -0.005 120.074 120.400 -0.536 0.000 2.280 249 K HA -0.100 4.218 4.320 -0.003 0.000 0.202 249 K C 0.850 177.298 176.600 -0.254 0.000 1.047 249 K CA 1.280 57.355 56.287 -0.352 0.000 0.942 249 K CB 0.193 32.479 32.500 -0.356 0.000 0.739 249 K HN 0.473 nan 8.250 nan 0.000 0.457 250 D N -1.032 119.173 120.400 -0.324 0.000 2.366 250 D HA 0.014 4.652 4.640 -0.003 0.000 0.205 250 D C -0.510 175.284 176.300 -0.843 0.000 1.022 250 D CA 0.640 54.264 54.000 -0.627 0.000 0.868 250 D CB 0.484 40.772 40.800 -0.853 0.000 0.953 250 D HN 0.071 nan 8.370 nan 0.000 0.514 251 Y N 0.416 120.672 120.300 -0.073 0.000 2.322 251 Y HA 0.232 4.781 4.550 -0.001 0.000 0.324 251 Y C 1.069 176.975 175.900 0.010 0.000 1.027 251 Y CA -0.658 57.407 58.100 -0.059 0.000 1.179 251 Y CB 1.378 39.792 38.460 -0.076 0.000 1.136 251 Y HN -0.309 nan 8.280 nan 0.000 0.449 252 M N 2.210 121.895 119.600 0.142 0.000 2.106 252 M HA -0.235 4.243 4.480 -0.003 0.000 0.259 252 M C 1.489 177.841 176.300 0.087 0.000 1.068 252 M CA 2.174 57.544 55.300 0.117 0.000 1.100 252 M CB -0.129 32.576 32.600 0.174 0.000 1.351 252 M HN 0.816 nan 8.290 nan 0.000 0.404 253 F N 0.658 120.597 119.950 -0.018 0.000 2.134 253 F HA -0.233 4.292 4.527 -0.003 0.000 0.299 253 F C 1.724 177.530 175.800 0.009 0.000 1.097 253 F CA 1.667 59.625 58.000 -0.071 0.000 1.264 253 F CB -0.042 38.915 39.000 -0.072 0.000 1.001 253 F HN 0.104 nan 8.300 nan 0.000 0.479 254 L N -0.331 121.128 121.223 0.392 0.000 2.093 254 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 254 L C 2.299 179.342 176.870 0.287 0.000 1.085 254 L CA 1.328 56.396 54.840 0.379 0.000 0.755 254 L CB -0.802 41.474 42.059 0.362 0.000 0.904 254 L HN 0.117 nan 8.230 nan 0.000 0.435 255 E N 0.235 120.571 120.200 0.227 0.000 2.085 255 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 255 E C 2.256 178.911 176.600 0.092 0.000 0.994 255 E CA 1.744 58.241 56.400 0.162 0.000 0.801 255 E CB -0.281 29.496 29.700 0.128 0.000 0.743 255 E HN 0.431 nan 8.360 nan 0.000 0.453 256 C N 0.304 119.599 119.300 -0.009 0.000 2.425 256 C HA -0.093 4.366 4.460 -0.003 0.000 0.277 256 C C 2.438 177.546 174.990 0.197 0.000 1.280 256 C CA 0.386 59.376 59.018 -0.047 0.000 1.744 256 C CB -0.889 26.504 27.740 -0.578 0.000 1.989 256 C HN 0.475 nan 8.230 nan 0.000 0.491 257 I N 0.451 121.171 120.570 0.250 0.000 2.252 257 I HA -0.114 4.054 4.170 -0.003 0.000 0.245 257 I C 2.417 178.733 176.117 0.331 0.000 1.102 257 I CA 1.307 62.848 61.300 0.401 0.000 1.385 257 I CB -1.488 36.825 38.000 0.521 0.000 1.064 257 I HN 0.271 nan 8.210 nan 0.000 0.414 258 L N 0.739 122.103 121.223 0.234 0.000 2.042 258 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 258 L C 2.448 179.398 176.870 0.132 0.000 1.076 258 L CA 1.750 56.666 54.840 0.127 0.000 0.749 258 L CB -1.023 41.007 42.059 -0.049 0.000 0.893 258 L HN 0.126 nan 8.230 nan 0.000 0.432 259 F N 0.000 119.960 119.950 0.016 0.000 2.126 259 F HA -0.239 4.286 4.527 -0.003 0.000 0.299 259 F C 2.203 178.012 175.800 0.014 0.000 1.096 259 F CA 1.877 59.878 58.000 0.001 0.000 1.255 259 F CB -0.333 38.664 39.000 -0.005 0.000 0.997 259 F HN 0.102 nan 8.300 nan 0.000 0.479 260 I N -0.061 120.531 120.570 0.038 0.000 2.163 260 I HA -0.348 3.820 4.170 -0.003 0.000 0.243 260 I C 2.514 178.495 176.117 -0.227 0.000 1.085 260 I CA 1.990 63.220 61.300 -0.117 0.000 1.347 260 I CB -1.013 37.016 38.000 0.048 0.000 1.044 260 I HN 0.294 nan 8.210 nan 0.000 0.408 261 T N -2.161 112.373 114.554 -0.032 0.000 2.951 261 T HA -0.111 4.238 4.350 -0.003 0.000 0.268 261 T C 1.593 176.240 174.700 -0.089 0.000 1.073 261 T CA 1.021 63.113 62.100 -0.012 0.000 1.134 261 T CB -0.349 68.637 68.868 0.196 0.000 0.884 261 T HN 0.394 nan 8.240 nan 0.000 0.479 262 E N 0.352 120.482 120.200 -0.118 0.000 2.152 262 E HA 0.028 4.377 4.350 -0.003 0.000 0.192 262 E C 2.017 178.478 176.600 -0.231 0.000 0.983 262 E CA 0.875 57.188 56.400 -0.144 0.000 0.818 262 E CB -0.069 29.563 29.700 -0.114 0.000 0.758 262 E HN 0.425 nan 8.360 nan 0.000 0.467 263 M N 0.226 119.607 119.600 -0.366 0.000 2.486 263 M HA 0.100 4.579 4.480 -0.003 0.000 0.264 263 M C 0.356 176.472 176.300 -0.307 0.000 1.125 263 M CA 0.855 55.923 55.300 -0.386 0.000 1.144 263 M CB 0.131 32.375 32.600 -0.592 0.000 1.353 263 M HN -0.172 nan 8.290 nan 0.000 0.466 264 K N 0.813 120.990 120.400 -0.371 0.000 2.318 264 K HA 0.456 4.774 4.320 -0.003 0.000 0.249 264 K C -0.141 176.265 176.600 -0.324 0.000 0.942 264 K CA -0.377 55.658 56.287 -0.421 0.000 0.808 264 K CB 2.263 34.305 32.500 -0.762 0.000 1.189 264 K HN 0.073 nan 8.250 nan 0.000 0.428 265 T N -1.874 112.579 114.554 -0.167 0.000 2.942 265 T HA 0.813 5.161 4.350 -0.003 0.000 0.289 265 T C 0.465 175.201 174.700 0.060 0.000 1.044 265 T CA -0.124 61.951 62.100 -0.043 0.000 1.023 265 T CB 1.737 70.581 68.868 -0.039 0.000 1.123 265 T HN 0.878 nan 8.240 nan 0.000 0.512 266 G N 1.384 110.225 108.800 0.068 0.000 2.685 266 G HA2 0.071 4.030 3.960 -0.003 0.000 0.387 266 G HA3 0.071 4.030 3.960 -0.003 0.000 0.387 266 G C -2.960 171.977 174.900 0.062 0.000 1.324 266 G CA -0.799 44.331 45.100 0.051 0.000 0.878 266 G HN 0.890 nan 8.290 nan 0.000 0.527 267 P HA 0.357 nan 4.420 nan 0.000 0.268 267 P C 0.706 177.800 177.300 -0.343 0.000 1.205 267 P CA -0.336 62.670 63.100 -0.156 0.000 0.771 267 P CB 0.308 31.867 31.700 -0.235 0.000 0.858 268 F N 2.954 122.606 119.950 -0.497 0.000 2.126 268 F HA -0.253 4.273 4.527 -0.003 0.000 0.299 268 F C 2.195 177.526 175.800 -0.782 0.000 1.096 268 F CA 2.005 59.578 58.000 -0.712 0.000 1.255 268 F CB -0.342 38.587 39.000 -0.118 0.000 0.997 268 F HN 0.375 nan 8.300 nan 0.000 0.479 269 A N -0.450 121.898 122.820 -0.787 0.000 2.024 269 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 269 A C 2.080 179.363 177.584 -0.501 0.000 1.164 269 A CA 1.872 53.330 52.037 -0.965 0.000 0.643 269 A CB -0.499 17.570 19.000 -1.551 0.000 0.806 269 A HN 0.418 nan 8.150 nan 0.000 0.451 270 E N -0.660 119.266 120.200 -0.457 0.000 2.102 270 E HA -0.067 4.282 4.350 -0.003 0.000 0.190 270 E C 1.795 178.263 176.600 -0.220 0.000 0.971 270 E CA 1.493 57.724 56.400 -0.282 0.000 0.821 270 E CB -0.484 29.093 29.700 -0.206 0.000 0.777 270 E HN 1.008 nan 8.360 nan 0.000 0.460 271 H N -0.936 118.008 119.070 -0.210 0.000 2.482 271 H HA 0.273 4.827 4.556 -0.002 0.000 0.286 271 H C 0.332 175.517 175.328 -0.240 0.000 1.017 271 H CA 0.628 56.547 56.048 -0.214 0.000 1.322 271 H CB 0.149 29.777 29.762 -0.225 0.000 1.426 271 H HN -0.186 nan 8.280 nan 0.000 0.546 272 S N 0.234 115.748 115.700 -0.310 0.000 2.235 272 S HA 0.120 4.588 4.470 -0.003 0.000 0.152 272 S C 0.314 174.912 174.600 -0.003 0.000 1.649 272 S CA -0.585 57.515 58.200 -0.166 0.000 1.277 272 S CB 0.271 63.269 63.200 -0.337 0.000 1.299 272 S HN 0.434 nan 8.310 nan 0.000 0.388 273 N N 2.312 121.008 118.700 -0.006 0.000 2.120 273 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 273 N C 1.801 177.428 175.510 0.195 0.000 1.024 273 N CA 1.684 54.787 53.050 0.088 0.000 0.852 273 N CB 0.056 38.537 38.487 -0.010 0.000 1.003 273 N HN 0.527 nan 8.380 nan 0.000 0.424 274 Q N -0.280 119.588 119.800 0.114 0.000 2.084 274 Q HA -0.107 4.232 4.340 -0.003 0.000 0.202 274 Q C 2.105 178.213 176.000 0.179 0.000 0.978 274 Q CA 1.106 56.974 55.803 0.109 0.000 0.844 274 Q CB -0.143 28.622 28.738 0.044 0.000 0.898 274 Q HN 0.442 nan 8.270 nan 0.000 0.426 275 L N -0.126 121.246 121.223 0.248 0.000 2.093 275 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 275 L C 2.288 179.529 176.870 0.619 0.000 1.085 275 L CA 0.801 55.908 54.840 0.445 0.000 0.755 275 L CB -0.512 41.855 42.059 0.513 0.000 0.904 275 L HN 0.499 nan 8.230 nan 0.000 0.435 276 W N 1.549 123.096 121.300 0.411 0.000 2.317 276 W HA -0.284 4.374 4.660 -0.003 0.000 0.318 276 W C 2.101 178.642 176.519 0.036 0.000 1.227 276 W CA 1.882 59.353 57.345 0.209 0.000 1.269 276 W CB -0.248 29.335 29.460 0.205 0.000 1.155 276 W HN 0.278 nan 8.180 nan 0.000 0.484 277 N N 0.837 119.596 118.700 0.099 0.000 2.223 277 N HA -0.175 4.563 4.740 -0.003 0.000 0.185 277 N C 1.674 177.125 175.510 -0.098 0.000 1.016 277 N CA 1.953 54.966 53.050 -0.062 0.000 0.863 277 N CB -0.894 37.625 38.487 0.053 0.000 0.983 277 N HN 0.299 nan 8.380 nan 0.000 0.429 278 I N 0.823 121.416 120.570 0.038 0.000 2.493 278 I HA -0.199 3.970 4.170 -0.003 0.000 0.254 278 I C 2.039 178.127 176.117 -0.049 0.000 1.160 278 I CA 0.742 62.092 61.300 0.083 0.000 1.445 278 I CB -0.257 37.897 38.000 0.256 0.000 1.086 278 I HN 0.145 nan 8.210 nan 0.000 0.433 279 S N 1.135 116.660 115.700 -0.291 0.000 2.442 279 S HA -0.088 4.381 4.470 -0.003 0.000 0.236 279 S C 2.086 176.292 174.600 -0.657 0.000 1.007 279 S CA 0.785 58.485 58.200 -0.834 0.000 0.965 279 S CB -0.350 62.047 63.200 -1.339 0.000 0.773 279 S HN 0.399 nan 8.310 nan 0.000 0.504 280 A N 1.193 123.709 122.820 -0.507 0.000 2.119 280 A HA 0.359 4.677 4.320 -0.003 0.000 0.217 280 A C 0.998 178.393 177.584 -0.316 0.000 1.153 280 A CA 0.231 52.021 52.037 -0.412 0.000 0.692 280 A CB -0.621 18.172 19.000 -0.346 0.000 0.799 280 A HN 0.410 nan 8.150 nan 0.000 0.458 281 V N 1.982 121.729 119.914 -0.278 0.000 2.617 281 V HA 0.008 4.126 4.120 -0.003 0.000 0.304 281 V C -0.816 175.105 176.094 -0.288 0.000 1.040 281 V CA -0.293 61.873 62.300 -0.224 0.000 1.149 281 V CB 0.768 32.495 31.823 -0.160 0.000 0.914 281 V HN 0.399 nan 8.190 nan 0.000 0.487 282 P HA -0.031 nan 4.420 nan 0.000 0.223 282 P C 0.335 177.486 177.300 -0.250 0.000 1.151 282 P CA 0.862 63.826 63.100 -0.227 0.000 0.787 282 P CB 0.325 31.936 31.700 -0.149 0.000 0.788 283 S N -2.868 112.692 115.700 -0.234 0.000 2.564 283 S HA 0.305 4.773 4.470 -0.003 0.000 0.274 283 S C 0.152 174.638 174.600 -0.190 0.000 1.124 283 S CA -0.861 57.219 58.200 -0.200 0.000 0.869 283 S CB 0.334 63.500 63.200 -0.057 0.000 1.105 283 S HN -0.028 nan 8.310 nan 0.000 0.472 284 W N 1.518 122.788 121.300 -0.050 0.000 2.374 284 W HA -0.091 4.568 4.660 -0.001 0.000 0.288 284 W C 2.901 179.418 176.519 -0.004 0.000 1.218 284 W CA 1.415 58.730 57.345 -0.051 0.000 1.245 284 W CB -0.268 29.149 29.460 -0.071 0.000 1.126 284 W HN 0.935 nan 8.180 nan 0.000 0.545 285 S N 0.553 116.383 115.700 0.217 0.000 2.368 285 S HA -0.213 4.255 4.470 -0.003 0.000 0.225 285 S C 1.596 176.264 174.600 0.114 0.000 1.030 285 S CA 1.404 59.692 58.200 0.148 0.000 0.999 285 S CB -0.570 62.691 63.200 0.103 0.000 0.844 285 S HN 0.303 nan 8.310 nan 0.000 0.459 286 K N 0.759 121.201 120.400 0.069 0.000 2.097 286 K HA 0.054 4.373 4.320 -0.003 0.000 0.205 286 K C 2.144 178.789 176.600 0.074 0.000 1.050 286 K CA 1.192 57.507 56.287 0.048 0.000 0.938 286 K CB -0.523 31.977 32.500 -0.001 0.000 0.718 286 K HN 0.251 nan 8.250 nan 0.000 0.442 287 V N 2.288 122.250 119.914 0.081 0.000 2.287 287 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 287 V C 2.206 178.433 176.094 0.222 0.000 1.053 287 V CA 1.888 64.276 62.300 0.147 0.000 1.027 287 V CB -0.605 31.315 31.823 0.162 0.000 0.646 287 V HN 0.485 nan 8.190 nan 0.000 0.447 288 N N -0.230 118.613 118.700 0.238 0.000 2.084 288 N HA -0.241 4.497 4.740 -0.003 0.000 0.190 288 N C 1.991 177.610 175.510 0.182 0.000 1.030 288 N CA 1.969 55.157 53.050 0.230 0.000 0.849 288 N CB -0.020 38.593 38.487 0.209 0.000 1.012 288 N HN 0.610 nan 8.380 nan 0.000 0.423 289 Q N -0.291 119.596 119.800 0.145 0.000 2.061 289 Q HA -0.088 4.251 4.340 -0.003 0.000 0.204 289 Q C 2.161 178.240 176.000 0.132 0.000 0.984 289 Q CA 1.650 57.524 55.803 0.120 0.000 0.846 289 Q CB -0.366 28.426 28.738 0.091 0.000 0.902 289 Q HN 0.453 nan 8.270 nan 0.000 0.421 290 G N 0.511 109.394 108.800 0.137 0.000 2.408 290 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.217 290 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.217 290 G C 1.352 176.372 174.900 0.201 0.000 1.150 290 G CA 0.421 45.608 45.100 0.145 0.000 0.776 290 G HN 0.174 nan 8.290 nan 0.000 0.542 291 L N -0.008 121.361 121.223 0.244 0.000 2.156 291 L HA 0.095 4.434 4.340 -0.003 0.000 0.208 291 L C 2.760 179.847 176.870 0.362 0.000 1.095 291 L CA 0.307 55.359 54.840 0.352 0.000 0.770 291 L CB -0.253 42.028 42.059 0.369 0.000 0.914 291 L HN 0.195 nan 8.230 nan 0.000 0.439 292 I N -0.408 120.307 120.570 0.242 0.000 2.179 292 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 292 I C 2.748 178.983 176.117 0.197 0.000 1.088 292 I CA 1.278 62.697 61.300 0.198 0.000 1.357 292 I CB -0.292 37.793 38.000 0.142 0.000 1.051 292 I HN 0.194 nan 8.210 nan 0.000 0.409 293 R N 0.140 120.742 120.500 0.171 0.000 2.091 293 R HA -0.204 4.134 4.340 -0.003 0.000 0.238 293 R C 2.359 178.754 176.300 0.159 0.000 1.136 293 R CA 1.644 57.830 56.100 0.142 0.000 0.959 293 R CB -0.400 29.972 30.300 0.120 0.000 0.856 293 R HN 0.392 nan 8.270 nan 0.000 0.437 294 M N -0.276 119.461 119.600 0.229 0.000 2.175 294 M HA -0.199 4.280 4.480 -0.003 0.000 0.264 294 M C 1.970 178.395 176.300 0.210 0.000 1.063 294 M CA 1.532 57.005 55.300 0.288 0.000 1.119 294 M CB -0.127 32.735 32.600 0.436 0.000 1.377 294 M HN 0.103 nan 8.290 nan 0.000 0.415 295 Y N 1.333 121.568 120.300 -0.108 0.000 2.145 295 Y HA -0.238 4.311 4.550 -0.002 0.000 0.286 295 Y C 2.009 177.771 175.900 -0.230 0.000 1.145 295 Y CA 1.905 59.638 58.100 -0.612 0.000 1.148 295 Y CB -0.326 37.815 38.460 -0.533 0.000 0.981 295 Y HN 0.187 nan 8.280 nan 0.000 0.507 296 K N -0.382 119.982 120.400 -0.060 0.000 2.026 296 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 296 K C 2.352 178.921 176.600 -0.050 0.000 1.048 296 K CA 1.390 57.646 56.287 -0.053 0.000 0.929 296 K CB -0.441 32.094 32.500 0.058 0.000 0.713 296 K HN 0.343 nan 8.250 nan 0.000 0.439 297 A N 1.292 124.115 122.820 0.006 0.000 1.930 297 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 297 A C 1.668 179.272 177.584 0.033 0.000 1.175 297 A CA 1.357 53.413 52.037 0.032 0.000 0.627 297 A CB -0.027 19.017 19.000 0.072 0.000 0.815 297 A HN 0.146 nan 8.150 nan 0.000 0.443 298 E N -2.065 118.153 120.200 0.031 0.000 2.489 298 E HA 0.101 4.449 4.350 -0.003 0.000 0.204 298 E C 1.283 177.897 176.600 0.024 0.000 1.006 298 E CA 0.543 56.996 56.400 0.088 0.000 0.936 298 E CB 0.259 30.104 29.700 0.242 0.000 1.002 298 E HN 0.589 nan 8.360 nan 0.000 0.488 299 C N -0.611 118.595 119.300 -0.155 0.000 2.756 299 C HA 0.254 4.713 4.460 -0.003 0.000 0.318 299 C C 2.242 177.114 174.990 -0.196 0.000 1.888 299 C CA -0.085 58.800 59.018 -0.223 0.000 2.168 299 C CB -0.684 26.755 27.740 -0.502 0.000 1.758 299 C HN 0.250 nan 8.230 nan 0.000 0.722 300 L N 0.978 122.035 121.223 -0.276 0.000 2.201 300 L HA 0.042 4.380 4.340 -0.003 0.000 0.212 300 L C 1.779 178.765 176.870 0.193 0.000 1.105 300 L CA 1.517 56.369 54.840 0.019 0.000 0.775 300 L CB -0.618 41.484 42.059 0.072 0.000 0.913 300 L HN 0.523 nan 8.230 nan 0.000 0.440 301 E N -0.306 119.926 120.200 0.053 0.000 2.465 301 E HA 0.017 4.366 4.350 -0.003 0.000 0.195 301 E C 0.046 176.687 176.600 0.067 0.000 1.028 301 E CA -0.113 56.327 56.400 0.066 0.000 0.899 301 E CB 0.481 30.185 29.700 0.006 0.000 1.032 301 E HN -0.032 nan 8.360 nan 0.000 0.468 302 K N 0.640 121.068 120.400 0.046 0.000 2.347 302 K HA 0.145 4.463 4.320 -0.003 0.000 0.262 302 K C 0.033 176.665 176.600 0.054 0.000 1.052 302 K CA -0.465 55.854 56.287 0.053 0.000 0.946 302 K CB -0.149 32.370 32.500 0.033 0.000 1.220 302 K HN -0.086 nan 8.250 nan 0.000 0.450 303 F N 6.594 126.507 119.950 -0.062 0.000 2.063 303 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 303 F C -0.837 174.884 175.800 -0.132 0.000 1.109 303 F CA 1.891 59.830 58.000 -0.101 0.000 1.212 303 F CB -0.144 38.807 39.000 -0.082 0.000 0.973 303 F HN 0.565 nan 8.300 nan 0.000 0.480 304 P HA -0.102 nan 4.420 nan 0.000 0.223 304 P C 1.790 179.055 177.300 -0.059 0.000 1.151 304 P CA 1.470 64.600 63.100 0.050 0.000 0.787 304 P CB -0.073 31.676 31.700 0.082 0.000 0.788 305 V N -0.403 119.477 119.914 -0.056 0.000 2.379 305 V HA -0.083 4.035 4.120 -0.003 0.000 0.243 305 V C 2.328 178.341 176.094 -0.135 0.000 1.035 305 V CA 1.294 63.563 62.300 -0.052 0.000 1.035 305 V CB -0.647 31.174 31.823 -0.005 0.000 0.673 305 V HN -0.014 nan 8.190 nan 0.000 0.457 306 I N 0.299 120.735 120.570 -0.224 0.000 3.968 306 I HA -0.012 4.156 4.170 -0.003 0.000 0.328 306 I C 2.339 178.175 176.117 -0.469 0.000 1.290 306 I CA 0.666 61.781 61.300 -0.308 0.000 1.163 306 I CB -0.051 37.754 38.000 -0.325 0.000 1.024 306 I HN 0.447 nan 8.210 nan 0.000 0.413 307 Q N -0.732 118.668 119.800 -0.667 0.000 2.439 307 Q HA -0.187 4.152 4.340 -0.003 0.000 0.211 307 Q C 0.755 176.331 176.000 -0.706 0.000 0.978 307 Q CA 1.463 56.721 55.803 -0.909 0.000 0.897 307 Q CB -0.475 27.410 28.738 -1.421 0.000 0.956 307 Q HN 0.520 nan 8.270 nan 0.000 0.483 308 H N -0.769 118.127 119.070 -0.290 0.000 2.529 308 H HA 0.148 4.702 4.556 -0.002 0.000 0.277 308 H C -0.454 174.746 175.328 -0.212 0.000 1.004 308 H CA -0.499 55.420 56.048 -0.215 0.000 1.167 308 H CB -0.212 29.432 29.762 -0.197 0.000 1.445 308 H HN 0.210 nan 8.280 nan 0.000 0.554 309 F N 2.828 122.570 119.950 -0.346 0.000 2.607 309 F HA 0.022 4.548 4.527 -0.002 0.000 0.374 309 F C 0.509 176.008 175.800 -0.500 0.000 1.104 309 F CA 0.352 58.056 58.000 -0.492 0.000 1.296 309 F CB 0.515 39.012 39.000 -0.839 0.000 1.085 309 F HN -0.160 nan 8.300 nan 0.000 0.584 310 K N 6.021 126.019 120.400 -0.670 0.000 2.164 310 K HA 0.451 4.770 4.320 -0.003 0.000 0.258 310 K C -1.540 174.812 176.600 -0.413 0.000 0.951 310 K CA -0.625 55.423 56.287 -0.398 0.000 0.844 310 K CB 1.613 33.888 32.500 -0.375 0.000 1.099 310 K HN 0.394 nan 8.250 nan 0.000 0.435 311 F N 0.442 120.470 119.950 0.130 0.000 2.493 311 F HA 0.450 4.976 4.527 -0.002 0.000 0.329 311 F C 0.786 176.678 175.800 0.154 0.000 1.126 311 F CA -0.495 57.635 58.000 0.217 0.000 0.937 311 F CB 2.090 41.205 39.000 0.191 0.000 1.146 311 F HN 0.693 nan 8.300 nan 0.000 0.442 312 G N 0.545 109.550 108.800 0.342 0.000 3.340 312 G HA2 0.303 4.262 3.960 -0.003 0.000 0.176 312 G HA3 0.303 4.262 3.960 -0.003 0.000 0.176 312 G C 0.643 175.684 174.900 0.235 0.000 1.103 312 G CA 0.241 45.490 45.100 0.247 0.000 0.779 312 G HN 0.558 nan 8.290 nan 0.000 0.673 313 S N -0.697 115.133 115.700 0.217 0.000 2.441 313 S HA 0.158 4.627 4.470 -0.003 0.000 0.224 313 S C 2.345 177.040 174.600 0.158 0.000 1.043 313 S CA 0.560 58.856 58.200 0.161 0.000 0.948 313 S CB -0.291 62.956 63.200 0.079 0.000 0.810 313 S HN 0.258 nan 8.310 nan 0.000 0.504 314 L N 0.254 121.602 121.223 0.208 0.000 2.109 314 L HA 0.306 4.644 4.340 -0.003 0.000 0.207 314 L C 0.423 177.369 176.870 0.125 0.000 1.086 314 L CA 0.823 55.760 54.840 0.161 0.000 0.760 314 L CB -0.198 41.969 42.059 0.180 0.000 0.910 314 L HN 0.265 nan 8.230 nan 0.000 0.437 315 L N 1.687 123.022 121.223 0.186 0.000 2.445 315 L HA 0.361 4.699 4.340 -0.003 0.000 0.252 315 L C -2.450 174.634 176.870 0.356 0.000 1.105 315 L CA -1.596 53.385 54.840 0.234 0.000 0.943 315 L CB 1.060 43.255 42.059 0.227 0.000 1.277 315 L HN -0.141 nan 8.230 nan 0.000 0.465 316 P HA 0.204 nan 4.420 nan 0.000 0.284 316 P C 0.572 177.943 177.300 0.117 0.000 1.258 316 P CA -0.570 62.622 63.100 0.153 0.000 0.824 316 P CB 2.366 34.013 31.700 -0.090 0.000 1.038 317 I N 1.410 122.025 120.570 0.075 0.000 2.928 317 I HA -0.056 4.112 4.170 -0.003 0.000 0.266 317 I C 1.111 177.188 176.117 -0.068 0.000 1.234 317 I CA 0.470 61.677 61.300 -0.154 0.000 1.483 317 I CB -1.420 36.362 38.000 -0.363 0.000 1.097 317 I HN 0.438 nan 8.210 nan 0.000 0.455 318 H N 0.536 119.630 119.070 0.040 0.000 2.929 318 H HA 0.258 4.813 4.556 -0.002 0.000 0.358 318 H C -2.461 172.884 175.328 0.030 0.000 1.111 318 H CA -2.453 53.612 56.048 0.028 0.000 1.409 318 H CB -1.222 28.562 29.762 0.037 0.000 1.373 318 H HN 0.012 nan 8.280 nan 0.000 0.610 319 P HA -0.040 nan 4.420 nan 0.000 0.266 319 P C -0.133 177.305 177.300 0.231 0.000 1.195 319 P CA -0.311 62.883 63.100 0.156 0.000 0.768 319 P CB 0.523 32.280 31.700 0.095 0.000 0.838 320 V N 4.009 123.994 119.914 0.118 0.000 2.694 320 V HA 0.018 4.137 4.120 -0.003 0.000 0.306 320 V C 0.514 176.683 176.094 0.125 0.000 1.054 320 V CA 0.469 62.838 62.300 0.115 0.000 1.161 320 V CB 0.002 31.865 31.823 0.066 0.000 0.916 320 V HN 0.802 nan 8.190 nan 0.000 0.490 321 T N 4.363 119.003 114.554 0.143 0.000 2.918 321 T HA 0.638 4.986 4.350 -0.003 0.000 0.302 321 T C -0.029 174.704 174.700 0.056 0.000 1.045 321 T CA 0.114 62.268 62.100 0.091 0.000 1.114 321 T CB 1.078 69.999 68.868 0.089 0.000 0.965 321 T HN 1.612 nan 8.240 nan 0.000 0.540 322 S N 0.000 115.722 115.700 0.036 0.000 2.498 322 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 322 S CA 0.000 58.215 58.200 0.026 0.000 1.107 322 S CB 0.000 63.216 63.200 0.026 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517