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 3lv4_1_A DATA FIRST_RESID 32 DATA SEQUENCE KPVFSEVTVH DPSIIKANGT YYVFGSHLAS AKSTDLXNWT QISSSVHDGN DATA SEQUENCE PLIPNVYEEL KETFEWAESD TLWAPDVTQL EDGKFYXYYN ACRGDSPRSA DATA SEQUENCE LGLAVADDIE GPYKNKGIFL KSGXDGISND GTPYDATKHP NVVDPHTFFD DATA SEQUENCE QNGKLWXVYG SYSGGIFILE XDKKTGFPLP GQGYGKKLIG GNHSRIEGAY DATA SEQUENCE ILYHPETQYY YLYXSFGGLA ADGGYNIRVA RSKNPDGPYY DAEGHAXIDV DATA SEQUENCE RGKEGTLFDD RSIEPYGVKL XGNFSFNNKN GYVSPGHNSA FYDEKSGKSY DATA SEQUENCE LIFHTRFPGR GEEHEVRVHQ LLXNKQGWPV VAPHRYAGEK LEKVKKSDVI DATA SEQUENCE GDYELVRHGK DISADIKESK EIRLNQNGKI TGAVAGTWKN TGHNKIELKI DATA SEQUENCE DGKTYDGVFL RQWDAASERK VXTFSALSRE GDAVWGSSLK R 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.244 176.600 -0.594 0.000 0.988 32 K CA 0.000 55.978 56.287 -0.514 0.000 0.838 32 K CB 0.000 32.332 32.500 -0.280 0.000 1.064 33 P HA 0.522 nan 4.420 nan 0.000 0.269 33 P C -0.637 176.253 177.300 -0.683 0.000 1.209 33 P CA -0.342 62.245 63.100 -0.856 0.000 0.776 33 P CB 0.987 32.011 31.700 -1.126 0.000 0.876 34 V N 2.952 122.453 119.914 -0.688 0.000 2.540 34 V HA 0.418 4.537 4.120 -0.000 0.000 0.302 34 V C -0.368 175.363 176.094 -0.604 0.000 1.035 34 V CA -0.415 61.608 62.300 -0.461 0.000 0.873 34 V CB 1.215 32.879 31.823 -0.264 0.000 0.992 34 V HN 0.381 nan 8.190 nan 0.000 0.428 35 F N 1.408 121.343 119.950 -0.026 0.000 2.522 35 F HA 0.701 5.228 4.527 -0.000 0.000 0.324 35 F C 0.494 176.314 175.800 0.034 0.000 1.077 35 F CA -0.535 57.477 58.000 0.020 0.000 0.944 35 F CB 2.347 41.389 39.000 0.069 0.000 1.175 35 F HN 0.326 nan 8.300 nan 0.000 0.468 36 S N 1.860 117.709 115.700 0.249 0.000 2.605 36 S HA 0.404 4.874 4.470 -0.000 0.000 0.308 36 S C -0.936 173.808 174.600 0.240 0.000 1.113 36 S CA -0.994 57.314 58.200 0.180 0.000 1.049 36 S CB 1.318 64.581 63.200 0.105 0.000 1.001 36 S HN 0.369 nan 8.310 nan 0.000 0.480 37 E N 1.950 122.248 120.200 0.164 0.000 2.283 37 E HA 0.584 4.933 4.350 -0.000 0.000 0.271 37 E C 0.089 176.737 176.600 0.081 0.000 1.031 37 E CA -0.657 55.818 56.400 0.125 0.000 0.868 37 E CB 1.492 31.228 29.700 0.060 0.000 1.094 37 E HN 0.479 nan 8.360 nan 0.000 0.401 38 V N -1.603 118.318 119.914 0.011 0.000 3.130 38 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 38 V C -0.318 175.728 176.094 -0.079 0.000 1.158 38 V CA -0.894 61.386 62.300 -0.032 0.000 1.029 38 V CB 2.091 33.889 31.823 -0.042 0.000 1.057 38 V HN 0.532 nan 8.190 nan 0.000 0.436 39 T N 1.932 116.446 114.554 -0.067 0.000 2.842 39 T HA 0.693 5.043 4.350 -0.000 0.000 0.308 39 T C -0.725 173.982 174.700 0.012 0.000 1.041 39 T CA -0.275 61.778 62.100 -0.079 0.000 0.964 39 T CB 0.901 69.666 68.868 -0.171 0.000 0.972 39 T HN 0.815 nan 8.240 nan 0.000 0.460 40 V N 3.767 123.720 119.914 0.066 0.000 2.498 40 V HA 0.226 4.346 4.120 -0.000 0.000 0.283 40 V C -0.519 175.645 176.094 0.118 0.000 1.015 40 V CA -0.956 61.389 62.300 0.075 0.000 0.867 40 V CB 1.071 32.852 31.823 -0.071 0.000 1.025 40 V HN 0.879 nan 8.190 nan 0.000 0.441 41 H N 4.604 123.699 119.070 0.042 0.000 2.764 41 H HA 0.275 4.830 4.556 -0.000 0.000 0.341 41 H C 0.344 175.600 175.328 -0.121 0.000 1.072 41 H CA 1.232 57.131 56.048 -0.248 0.000 1.444 41 H CB 0.558 30.067 29.762 -0.422 0.000 1.458 41 H HN 0.791 nan 8.280 nan 0.000 0.572 42 D N 3.015 123.363 120.400 -0.086 0.000 2.718 42 D HA -0.139 4.501 4.640 -0.000 0.000 0.242 42 D C -2.434 173.816 176.300 -0.083 0.000 1.123 42 D CA 0.212 54.041 54.000 -0.283 0.000 0.690 42 D CB -1.075 39.255 40.800 -0.784 0.000 1.059 42 D HN 0.476 nan 8.370 nan 0.000 0.429 43 P HA 0.091 nan 4.420 nan 0.000 0.271 43 P C -0.269 177.085 177.300 0.090 0.000 1.220 43 P CA 0.129 63.240 63.100 0.019 0.000 0.768 43 P CB 1.341 32.986 31.700 -0.092 0.000 0.848 44 S N 3.634 119.446 115.700 0.186 0.000 2.566 44 S HA 0.397 4.867 4.470 -0.000 0.000 0.324 44 S C -0.147 174.657 174.600 0.340 0.000 1.081 44 S CA -0.750 57.613 58.200 0.271 0.000 1.105 44 S CB -0.209 63.226 63.200 0.391 0.000 0.981 44 S HN 0.347 nan 8.310 nan 0.000 0.464 45 I N 6.050 126.786 120.570 0.276 0.000 2.575 45 I HA 0.570 4.740 4.170 -0.000 0.000 0.285 45 I C -0.408 176.016 176.117 0.511 0.000 1.085 45 I CA -0.014 61.498 61.300 0.353 0.000 1.403 45 I CB 0.587 38.747 38.000 0.266 0.000 1.409 45 I HN 0.703 nan 8.210 nan 0.000 0.557 46 I N 6.754 127.648 120.570 0.540 0.000 2.722 46 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 46 I C -1.553 174.865 176.117 0.502 0.000 1.267 46 I CA -0.844 60.801 61.300 0.576 0.000 1.036 46 I CB 1.327 39.685 38.000 0.595 0.000 1.281 46 I HN 0.599 nan 8.210 nan 0.000 0.423 47 K N 6.233 126.896 120.400 0.438 0.000 2.206 47 K HA 0.874 5.194 4.320 -0.000 0.000 0.264 47 K C -1.393 175.384 176.600 0.296 0.000 0.967 47 K CA -0.350 56.063 56.287 0.211 0.000 0.844 47 K CB 1.737 34.212 32.500 -0.042 0.000 1.099 47 K HN 0.682 nan 8.250 nan 0.000 0.441 48 A N 3.637 126.622 122.820 0.276 0.000 2.520 48 A HA 0.409 4.729 4.320 -0.000 0.000 0.298 48 A C -0.745 176.965 177.584 0.209 0.000 1.051 48 A CA -0.755 51.459 52.037 0.295 0.000 0.690 48 A CB 0.890 20.106 19.000 0.360 0.000 1.281 48 A HN 0.941 nan 8.150 nan 0.000 0.402 49 N N 0.670 119.471 118.700 0.168 0.000 2.714 49 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 49 N C 0.968 176.505 175.510 0.044 0.000 1.117 49 N CA 2.384 55.502 53.050 0.114 0.000 0.719 49 N CB -1.323 37.247 38.487 0.138 0.000 1.081 49 N HN 2.371 nan 8.380 nan 0.000 0.557 50 G N -1.915 106.880 108.800 -0.008 0.000 2.148 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 50 G C 0.079 174.849 174.900 -0.216 0.000 0.981 50 G CA 0.911 45.949 45.100 -0.104 0.000 0.670 50 G HN 0.545 nan 8.290 nan 0.000 0.528 51 T N 0.032 114.470 114.554 -0.193 0.000 2.841 51 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 51 T C -0.683 173.807 174.700 -0.350 0.000 1.000 51 T CA -0.404 61.526 62.100 -0.283 0.000 0.977 51 T CB 1.344 70.088 68.868 -0.207 0.000 0.979 51 T HN 0.194 nan 8.240 nan 0.000 0.446 52 Y N 1.747 121.867 120.300 -0.300 0.000 2.313 52 Y HA 0.483 5.033 4.550 -0.000 0.000 0.332 52 Y C -0.251 175.520 175.900 -0.215 0.000 1.071 52 Y CA -0.531 57.448 58.100 -0.202 0.000 1.169 52 Y CB 0.599 38.871 38.460 -0.314 0.000 1.192 52 Y HN 0.559 nan 8.280 nan 0.000 0.487 53 Y N 1.322 121.793 120.300 0.284 0.000 2.468 53 Y HA 0.601 5.151 4.550 -0.000 0.000 0.342 53 Y C -0.411 175.614 175.900 0.209 0.000 1.021 53 Y CA -1.399 56.822 58.100 0.202 0.000 1.079 53 Y CB 1.815 40.336 38.460 0.102 0.000 1.226 53 Y HN 0.361 nan 8.280 nan 0.000 0.460 54 V N 0.049 120.049 119.914 0.143 0.000 2.495 54 V HA 0.646 4.765 4.120 -0.000 0.000 0.298 54 V C -1.191 174.798 176.094 -0.175 0.000 1.031 54 V CA -1.134 61.181 62.300 0.025 0.000 0.871 54 V CB 1.346 33.063 31.823 -0.175 0.000 0.988 54 V HN 0.539 nan 8.190 nan 0.000 0.432 55 F N 2.824 122.863 119.950 0.149 0.000 2.467 55 F HA 0.911 5.438 4.527 -0.000 0.000 0.336 55 F C 0.883 176.735 175.800 0.087 0.000 1.123 55 F CA 0.066 58.135 58.000 0.116 0.000 0.964 55 F CB 2.280 41.350 39.000 0.116 0.000 1.136 55 F HN 0.947 nan 8.300 nan 0.000 0.447 56 G N 0.759 109.682 108.800 0.204 0.000 3.105 56 G HA2 0.514 4.474 3.960 -0.000 0.000 0.277 56 G HA3 0.514 4.474 3.960 -0.000 0.000 0.277 56 G C -0.984 173.973 174.900 0.094 0.000 1.375 56 G CA -0.855 44.313 45.100 0.114 0.000 0.962 56 G HN 0.512 nan 8.290 nan 0.000 0.541 57 S N -1.042 114.656 115.700 -0.002 0.000 2.580 57 S HA 0.248 4.717 4.470 -0.000 0.000 0.266 57 S C 0.252 174.793 174.600 -0.099 0.000 1.354 57 S CA 0.570 58.678 58.200 -0.154 0.000 1.008 57 S CB 0.017 62.945 63.200 -0.455 0.000 0.898 57 S HN 0.784 nan 8.310 nan 0.000 0.555 58 H N -0.999 118.173 119.070 0.170 0.000 2.899 58 H HA -0.140 4.416 4.556 -0.000 0.000 0.282 58 H C 0.220 175.622 175.328 0.124 0.000 1.198 58 H CA 0.346 56.484 56.048 0.150 0.000 1.140 58 H CB -1.701 28.129 29.762 0.115 0.000 1.317 58 H HN 0.403 nan 8.280 nan 0.000 0.375 59 L N -2.433 118.895 121.223 0.175 0.000 3.737 59 L HA -0.241 4.099 4.340 -0.000 0.000 0.418 59 L C 0.710 177.668 176.870 0.148 0.000 1.216 59 L CA 1.150 56.073 54.840 0.138 0.000 0.915 59 L CB -1.364 40.741 42.059 0.077 0.000 1.834 59 L HN 0.603 nan 8.230 nan 0.000 0.943 60 A N -0.110 122.806 122.820 0.161 0.000 2.302 60 A HA 0.888 5.208 4.320 -0.000 0.000 0.285 60 A C 0.540 178.167 177.584 0.071 0.000 1.105 60 A CA 0.457 52.569 52.037 0.126 0.000 0.816 60 A CB 0.997 20.082 19.000 0.142 0.000 1.067 60 A HN 1.317 nan 8.150 nan 0.000 0.489 61 S N -0.617 115.085 115.700 0.002 0.000 2.567 61 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 61 S C -0.710 173.842 174.600 -0.080 0.000 1.152 61 S CA -0.093 58.021 58.200 -0.143 0.000 0.835 61 S CB 1.187 64.191 63.200 -0.328 0.000 1.115 61 S HN 2.454 nan 8.310 nan 0.000 0.459 62 A N 0.968 123.734 122.820 -0.089 0.000 2.609 62 A HA 0.941 5.260 4.320 -0.000 0.000 0.291 62 A C -1.432 176.254 177.584 0.170 0.000 1.096 62 A CA -0.937 51.134 52.037 0.058 0.000 0.684 62 A CB 1.606 20.628 19.000 0.037 0.000 1.282 62 A HN 1.341 nan 8.150 nan 0.000 0.412 63 K N -0.672 119.853 120.400 0.208 0.000 2.512 63 K HA 0.874 5.194 4.320 -0.000 0.000 0.263 63 K C -0.813 175.689 176.600 -0.164 0.000 0.966 63 K CA -0.135 56.106 56.287 -0.076 0.000 0.851 63 K CB 2.154 34.306 32.500 -0.580 0.000 1.395 63 K HN 1.519 nan 8.250 nan 0.000 0.440 64 S N -1.111 114.273 115.700 -0.527 0.000 2.567 64 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 64 S C 0.132 174.474 174.600 -0.430 0.000 1.152 64 S CA -0.226 57.582 58.200 -0.653 0.000 0.835 64 S CB 1.215 63.579 63.200 -1.393 0.000 1.115 64 S HN 0.824 nan 8.310 nan 0.000 0.459 65 T N -2.379 111.991 114.554 -0.306 0.000 3.022 65 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 65 T C 0.475 175.128 174.700 -0.078 0.000 1.060 65 T CA 0.877 62.884 62.100 -0.155 0.000 1.013 65 T CB -0.441 68.344 68.868 -0.138 0.000 0.982 65 T HN 0.731 nan 8.240 nan 0.000 0.508 66 D N 0.720 120.982 120.400 -0.229 0.000 2.500 66 D HA 0.290 4.929 4.640 -0.000 0.000 0.217 66 D C 0.645 176.778 176.300 -0.278 0.000 1.159 66 D CA -0.493 53.395 54.000 -0.187 0.000 0.828 66 D CB -0.294 40.399 40.800 -0.179 0.000 1.039 66 D HN 0.442 nan 8.370 nan 0.000 0.512 70 W N 1.046 122.339 121.300 -0.011 0.000 2.381 70 W HA 0.446 5.106 4.660 -0.000 0.000 0.329 70 W C 0.652 177.150 176.519 -0.035 0.000 1.157 70 W CA -0.067 57.256 57.345 -0.037 0.000 1.240 70 W CB 1.152 30.594 29.460 -0.030 0.000 1.199 70 W HN 0.058 nan 8.180 nan 0.000 0.579 71 T N 2.499 117.168 114.554 0.193 0.000 2.792 71 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 71 T C -0.597 174.171 174.700 0.115 0.000 0.990 71 T CA -0.703 61.462 62.100 0.107 0.000 0.960 71 T CB 1.195 70.086 68.868 0.038 0.000 0.939 71 T HN 0.238 nan 8.240 nan 0.000 0.439 72 Q N 2.625 122.476 119.800 0.086 0.000 2.297 72 Q HA 0.329 4.669 4.340 -0.000 0.000 0.267 72 Q C 0.346 176.384 176.000 0.062 0.000 1.006 72 Q CA 0.322 56.164 55.803 0.064 0.000 0.896 72 Q CB 0.344 29.110 28.738 0.047 0.000 1.186 72 Q HN 0.704 nan 8.270 nan 0.000 0.392 73 I N 1.002 121.609 120.570 0.061 0.000 3.039 73 I HA 0.100 4.270 4.170 -0.000 0.000 0.270 73 I C 0.318 176.482 176.117 0.079 0.000 1.150 73 I CA 0.252 61.595 61.300 0.073 0.000 1.448 73 I CB 0.354 38.404 38.000 0.084 0.000 1.197 73 I HN 0.668 nan 8.210 nan 0.000 0.450 74 S N -1.799 113.945 115.700 0.075 0.000 2.579 74 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 74 S C -0.234 174.426 174.600 0.101 0.000 1.141 74 S CA -0.539 57.721 58.200 0.099 0.000 0.843 74 S CB 2.252 65.508 63.200 0.093 0.000 1.122 74 S HN -0.039 nan 8.310 nan 0.000 0.468 75 S N 0.491 116.272 115.700 0.136 0.000 2.692 75 S HA 0.462 4.932 4.470 -0.000 0.000 0.269 75 S C 0.198 174.893 174.600 0.158 0.000 1.080 75 S CA 0.368 58.642 58.200 0.123 0.000 1.058 75 S CB 0.411 63.660 63.200 0.082 0.000 0.982 75 S HN 1.343 nan 8.310 nan 0.000 0.534 76 S N 0.153 115.980 115.700 0.212 0.000 2.625 76 S HA 0.653 5.123 4.470 -0.000 0.000 0.271 76 S C -1.115 173.622 174.600 0.227 0.000 1.161 76 S CA -0.741 57.597 58.200 0.229 0.000 0.820 76 S CB 1.237 64.541 63.200 0.174 0.000 1.137 76 S HN -0.047 nan 8.310 nan 0.000 0.470 77 V N 3.339 123.354 119.914 0.169 0.000 2.405 77 V HA 0.578 4.698 4.120 -0.000 0.000 0.264 77 V C -0.111 176.006 176.094 0.038 0.000 1.048 77 V CA 0.392 62.689 62.300 -0.005 0.000 0.966 77 V CB -0.964 30.841 31.823 -0.030 0.000 1.015 77 V HN 1.151 nan 8.190 nan 0.000 0.477 78 H N 1.452 120.464 119.070 -0.097 0.000 3.024 78 H HA 0.464 5.020 4.556 -0.000 0.000 0.324 78 H C -1.254 174.074 175.328 -0.001 0.000 1.347 78 H CA -1.220 54.842 56.048 0.023 0.000 1.182 78 H CB 0.674 30.473 29.762 0.062 0.000 1.889 78 H HN 0.365 nan 8.280 nan 0.000 0.528 79 D N 0.721 121.220 120.400 0.165 0.000 2.533 79 D HA 0.335 4.975 4.640 -0.000 0.000 0.236 79 D C 1.522 177.882 176.300 0.100 0.000 1.137 79 D CA 2.466 56.526 54.000 0.101 0.000 0.867 79 D CB 0.646 41.537 40.800 0.151 0.000 1.170 79 D HN 1.073 nan 8.370 nan 0.000 0.474 80 G N 2.459 111.251 108.800 -0.013 0.000 2.194 80 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 80 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 80 G C 0.490 175.343 174.900 -0.078 0.000 0.987 80 G CA -0.108 45.005 45.100 0.022 0.000 0.635 80 G HN 0.662 nan 8.290 nan 0.000 0.520 81 N N 1.850 120.327 118.700 -0.372 0.000 2.411 81 N HA 0.133 4.873 4.740 -0.000 0.000 0.265 81 N C -0.326 175.136 175.510 -0.079 0.000 1.266 81 N CA -0.477 52.386 53.050 -0.312 0.000 0.889 81 N CB 1.380 39.618 38.487 -0.415 0.000 1.069 81 N HN 0.172 nan 8.380 nan 0.000 0.476 82 P HA -0.129 nan 4.420 nan 0.000 0.220 82 P C 1.570 178.920 177.300 0.083 0.000 1.148 82 P CA 1.037 64.166 63.100 0.049 0.000 0.803 82 P CB 0.343 32.087 31.700 0.072 0.000 0.782 83 L N -1.092 120.197 121.223 0.111 0.000 2.056 83 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 83 L C 1.396 178.378 176.870 0.187 0.000 1.078 83 L CA 1.244 56.212 54.840 0.213 0.000 0.749 83 L CB -0.410 41.773 42.059 0.206 0.000 0.901 83 L HN -0.112 nan 8.230 nan 0.000 0.433 84 I N -1.012 119.595 120.570 0.061 0.000 2.649 84 I HA 0.155 4.325 4.170 -0.000 0.000 0.275 84 I C -2.078 174.018 176.117 -0.036 0.000 1.180 84 I CA -1.187 60.126 61.300 0.021 0.000 1.049 84 I CB 1.735 39.725 38.000 -0.017 0.000 1.234 84 I HN -0.222 nan 8.210 nan 0.000 0.506 85 P HA -0.114 nan 4.420 nan 0.000 0.220 85 P C 0.660 177.944 177.300 -0.026 0.000 1.148 85 P CA 1.275 64.356 63.100 -0.033 0.000 0.803 85 P CB 0.014 31.715 31.700 0.000 0.000 0.782 86 N N -0.931 117.763 118.700 -0.010 0.000 2.380 86 N HA 0.003 4.743 4.740 -0.000 0.000 0.255 86 N C 1.119 176.634 175.510 0.008 0.000 1.158 86 N CA -0.327 52.731 53.050 0.014 0.000 0.878 86 N CB -0.800 37.704 38.487 0.028 0.000 1.138 86 N HN -0.108 nan 8.380 nan 0.000 0.509 87 V N 0.650 120.527 119.914 -0.061 0.000 2.317 87 V HA -0.330 3.789 4.120 -0.000 0.000 0.251 87 V C 1.319 177.438 176.094 0.041 0.000 1.065 87 V CA 1.854 64.105 62.300 -0.082 0.000 1.049 87 V CB -0.650 31.048 31.823 -0.209 0.000 0.651 87 V HN 0.287 nan 8.190 nan 0.000 0.450 88 Y N 0.501 120.855 120.300 0.089 0.000 2.352 88 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 88 Y C 2.573 178.554 175.900 0.135 0.000 1.136 88 Y CA 1.726 59.867 58.100 0.069 0.000 1.227 88 Y CB -0.290 38.111 38.460 -0.098 0.000 0.991 88 Y HN 0.505 nan 8.280 nan 0.000 0.545 89 E N 0.185 120.515 120.200 0.217 0.000 2.086 89 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 89 E C 1.952 178.619 176.600 0.111 0.000 0.975 89 E CA 0.884 57.371 56.400 0.145 0.000 0.813 89 E CB 0.053 29.810 29.700 0.095 0.000 0.768 89 E HN 0.296 nan 8.360 nan 0.000 0.457 90 E N 0.663 120.908 120.200 0.075 0.000 2.077 90 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 90 E C 1.331 177.917 176.600 -0.023 0.000 0.989 90 E CA 1.203 57.613 56.400 0.016 0.000 0.800 90 E CB 0.042 29.730 29.700 -0.021 0.000 0.746 90 E HN 0.335 nan 8.360 nan 0.000 0.452 91 L N 0.876 122.085 121.223 -0.024 0.000 3.017 91 L HA 0.242 4.582 4.340 -0.000 0.000 0.255 91 L C 1.536 178.384 176.870 -0.036 0.000 1.247 91 L CA -0.180 54.545 54.840 -0.192 0.000 1.038 91 L CB 0.020 41.728 42.059 -0.585 0.000 1.380 91 L HN 0.107 nan 8.230 nan 0.000 0.548 92 K N -0.141 120.354 120.400 0.158 0.000 2.113 92 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 92 K C 1.197 177.902 176.600 0.174 0.000 1.047 92 K CA 1.656 58.099 56.287 0.260 0.000 0.928 92 K CB -0.019 32.596 32.500 0.191 0.000 0.716 92 K HN 0.194 nan 8.250 nan 0.000 0.446 93 E N 0.667 120.923 120.200 0.094 0.000 2.153 93 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 93 E C 1.919 178.578 176.600 0.099 0.000 0.988 93 E CA 1.765 58.221 56.400 0.094 0.000 0.811 93 E CB -0.177 29.560 29.700 0.061 0.000 0.746 93 E HN 0.384 nan 8.360 nan 0.000 0.466 94 T N 0.001 114.556 114.554 0.001 0.000 2.809 94 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 94 T C 1.241 175.921 174.700 -0.034 0.000 1.039 94 T CA 0.790 62.860 62.100 -0.049 0.000 1.141 94 T CB -0.280 68.496 68.868 -0.154 0.000 0.869 94 T HN 0.070 nan 8.240 nan 0.000 0.437 95 F N 1.892 121.915 119.950 0.122 0.000 2.171 95 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 95 F C 2.396 178.249 175.800 0.089 0.000 1.090 95 F CA 0.718 58.785 58.000 0.111 0.000 1.293 95 F CB -0.671 38.422 39.000 0.154 0.000 1.013 95 F HN 0.260 nan 8.300 nan 0.000 0.486 96 E N -0.881 119.477 120.200 0.263 0.000 2.072 96 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 96 E C 2.126 178.813 176.600 0.145 0.000 0.985 96 E CA 1.123 57.627 56.400 0.174 0.000 0.801 96 E CB -0.515 29.279 29.700 0.157 0.000 0.750 96 E HN 0.559 nan 8.360 nan 0.000 0.452 97 W N 1.246 122.553 121.300 0.011 0.000 2.379 97 W HA -0.065 4.595 4.660 -0.000 0.000 0.307 97 W C 2.017 178.512 176.519 -0.040 0.000 1.200 97 W CA 1.673 59.003 57.345 -0.025 0.000 1.297 97 W CB -0.073 29.357 29.460 -0.050 0.000 1.140 97 W HN 0.032 nan 8.180 nan 0.000 0.507 98 A N 0.288 123.158 122.820 0.084 0.000 2.119 98 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 98 A C 0.819 178.352 177.584 -0.085 0.000 1.152 98 A CA 1.255 53.266 52.037 -0.042 0.000 0.708 98 A CB -0.660 18.342 19.000 0.003 0.000 0.805 98 A HN 0.475 nan 8.150 nan 0.000 0.460 99 E N -0.329 119.856 120.200 -0.026 0.000 2.320 99 E HA -0.159 4.191 4.350 -0.000 0.000 0.234 99 E C -0.091 176.519 176.600 0.017 0.000 1.183 99 E CA 0.581 56.969 56.400 -0.020 0.000 0.713 99 E CB -1.911 27.734 29.700 -0.091 0.000 1.226 99 E HN 0.458 nan 8.360 nan 0.000 0.382 100 S N 0.108 115.869 115.700 0.102 0.000 2.595 100 S HA 0.414 4.883 4.470 -0.000 0.000 0.281 100 S C -0.418 174.312 174.600 0.216 0.000 1.117 100 S CA -0.281 57.998 58.200 0.131 0.000 0.873 100 S CB 1.449 64.709 63.200 0.100 0.000 1.108 100 S HN 0.252 nan 8.310 nan 0.000 0.477 101 D N 1.098 121.584 120.400 0.143 0.000 2.462 101 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 101 D C 0.350 176.753 176.300 0.171 0.000 1.173 101 D CA -0.067 53.966 54.000 0.055 0.000 0.831 101 D CB 0.407 41.189 40.800 -0.030 0.000 1.001 101 D HN 0.314 nan 8.370 nan 0.000 0.499 102 T N -0.582 114.178 114.554 0.343 0.000 2.804 102 T HA 0.646 4.995 4.350 -0.000 0.000 0.290 102 T C -1.487 173.516 174.700 0.504 0.000 1.099 102 T CA -0.714 61.648 62.100 0.437 0.000 1.011 102 T CB 1.145 70.309 68.868 0.495 0.000 1.291 102 T HN 0.009 nan 8.240 nan 0.000 0.523 103 L N 1.593 123.064 121.223 0.413 0.000 2.342 103 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 103 L C -0.384 176.682 176.870 0.328 0.000 1.008 103 L CA -0.950 54.062 54.840 0.286 0.000 0.818 103 L CB 1.483 43.665 42.059 0.205 0.000 1.296 103 L HN 0.621 nan 8.230 nan 0.000 0.427 104 W N 0.546 121.852 121.300 0.010 0.000 2.048 104 W HA 0.560 5.220 4.660 -0.000 0.000 0.572 104 W C 0.232 176.747 176.519 -0.007 0.000 1.941 104 W CA -1.028 56.290 57.345 -0.046 0.000 2.181 104 W CB 0.237 29.711 29.460 0.025 0.000 2.444 104 W HN 0.397 nan 8.180 nan 0.000 0.765 105 A N 4.129 127.108 122.820 0.265 0.000 2.396 105 A HA 0.388 4.708 4.320 -0.000 0.000 0.279 105 A C -2.078 175.658 177.584 0.253 0.000 1.165 105 A CA -0.899 51.228 52.037 0.150 0.000 0.824 105 A CB -0.926 18.083 19.000 0.015 0.000 1.100 105 A HN 0.145 nan 8.150 nan 0.000 0.516 106 P HA 0.501 nan 4.420 nan 0.000 0.287 106 P C -1.106 176.381 177.300 0.311 0.000 1.296 106 P CA -0.339 62.915 63.100 0.258 0.000 0.811 106 P CB 1.366 33.183 31.700 0.195 0.000 1.211 107 D N -1.201 119.398 120.400 0.330 0.000 2.671 107 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 107 D C -1.473 175.002 176.300 0.292 0.000 1.114 107 D CA -0.707 53.515 54.000 0.369 0.000 0.858 107 D CB 1.692 42.755 40.800 0.438 0.000 1.544 107 D HN -0.069 nan 8.370 nan 0.000 0.471 108 V N 2.292 122.342 119.914 0.227 0.000 2.495 108 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 108 V C -0.237 176.076 176.094 0.366 0.000 1.031 108 V CA -0.438 61.942 62.300 0.133 0.000 0.871 108 V CB 1.886 33.473 31.823 -0.394 0.000 0.988 108 V HN 0.693 nan 8.190 nan 0.000 0.432 109 T N 4.101 118.920 114.554 0.441 0.000 2.916 109 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 109 T C -0.741 174.225 174.700 0.444 0.000 1.031 109 T CA -0.470 61.899 62.100 0.448 0.000 0.993 109 T CB 1.845 70.925 68.868 0.354 0.000 1.045 109 T HN 0.701 nan 8.240 nan 0.000 0.454 110 Q N 3.467 123.510 119.800 0.405 0.000 2.279 110 Q HA 0.494 4.834 4.340 -0.000 0.000 0.256 110 Q C -0.641 175.500 176.000 0.234 0.000 0.937 110 Q CA -0.385 55.533 55.803 0.190 0.000 0.933 110 Q CB 0.498 29.275 28.738 0.064 0.000 1.189 110 Q HN 0.563 nan 8.270 nan 0.000 0.417 111 L N 2.598 123.905 121.223 0.139 0.000 2.544 111 L HA 0.245 4.585 4.340 -0.000 0.000 0.256 111 L C 1.202 178.116 176.870 0.073 0.000 1.097 111 L CA -0.516 54.410 54.840 0.144 0.000 0.812 111 L CB 0.454 42.375 42.059 -0.230 0.000 1.440 111 L HN 0.754 nan 8.230 nan 0.000 0.496 112 E N 0.285 120.518 120.200 0.055 0.000 2.268 112 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 112 E C 0.903 177.489 176.600 -0.024 0.000 0.995 112 E CA 1.042 57.421 56.400 -0.035 0.000 0.836 112 E CB -0.004 29.660 29.700 -0.060 0.000 0.763 112 E HN 0.631 nan 8.360 nan 0.000 0.491 113 D N -0.588 119.815 120.400 0.005 0.000 2.378 113 D HA -0.030 4.609 4.640 -0.000 0.000 0.227 113 D C 1.357 177.644 176.300 -0.021 0.000 1.012 113 D CA 0.832 54.838 54.000 0.011 0.000 0.905 113 D CB -0.100 40.734 40.800 0.056 0.000 0.895 113 D HN 0.196 nan 8.370 nan 0.000 0.532 114 G N -0.166 108.598 108.800 -0.061 0.000 2.179 114 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 114 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 114 G C 0.292 174.984 174.900 -0.345 0.000 0.977 114 G CA 0.388 45.392 45.100 -0.161 0.000 0.641 114 G HN 0.499 nan 8.290 nan 0.000 0.533 115 K N -0.657 119.627 120.400 -0.194 0.000 2.098 115 K HA 0.626 4.946 4.320 -0.000 0.000 0.244 115 K C -0.547 175.868 176.600 -0.308 0.000 1.014 115 K CA -0.466 55.672 56.287 -0.248 0.000 0.917 115 K CB 0.624 33.062 32.500 -0.103 0.000 1.072 115 K HN 0.067 nan 8.250 nan 0.000 0.477 116 F N 1.284 121.254 119.950 0.033 0.000 2.388 116 F HA 0.301 4.828 4.527 -0.000 0.000 0.358 116 F C -0.160 175.699 175.800 0.099 0.000 1.122 116 F CA -0.717 57.369 58.000 0.144 0.000 1.056 116 F CB 0.583 39.633 39.000 0.083 0.000 1.155 116 F HN 0.342 nan 8.300 nan 0.000 0.461 120 Y N 1.581 121.915 120.300 0.057 0.000 2.496 120 Y HA 0.874 5.424 4.550 -0.000 0.000 0.331 120 Y C -0.573 175.320 175.900 -0.011 0.000 1.140 120 Y CA -1.312 56.793 58.100 0.008 0.000 1.166 120 Y CB 1.518 39.934 38.460 -0.073 0.000 1.249 120 Y HN 0.524 nan 8.280 nan 0.000 0.479 121 N N 0.834 119.669 118.700 0.226 0.000 2.598 121 N HA 0.664 5.404 4.740 -0.000 0.000 0.263 121 N C -2.089 173.467 175.510 0.076 0.000 1.254 121 N CA -0.761 52.347 53.050 0.097 0.000 0.863 121 N CB 2.011 40.539 38.487 0.069 0.000 1.586 121 N HN 1.092 nan 8.380 nan 0.000 0.491 122 A N -0.117 122.675 122.820 -0.046 0.000 2.454 122 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 122 A C -1.252 176.120 177.584 -0.354 0.000 1.079 122 A CA -0.707 51.220 52.037 -0.182 0.000 0.731 122 A CB 1.581 20.524 19.000 -0.096 0.000 1.299 122 A HN 0.923 nan 8.150 nan 0.000 0.413 123 C N 1.584 120.427 119.300 -0.761 0.000 2.686 123 C HA 0.622 5.082 4.460 -0.000 0.000 0.318 123 C C 1.591 176.213 174.990 -0.613 0.000 1.160 123 C CA -0.525 58.002 59.018 -0.818 0.000 1.396 123 C CB 1.283 28.120 27.740 -1.506 0.000 1.924 123 C HN 1.127 nan 8.230 nan 0.000 0.471 124 R N 2.280 122.593 120.500 -0.312 0.000 2.127 124 R HA 0.097 4.437 4.340 -0.000 0.000 0.238 124 R C 1.707 177.960 176.300 -0.078 0.000 1.134 124 R CA 2.649 58.653 56.100 -0.159 0.000 0.975 124 R CB -0.200 30.026 30.300 -0.123 0.000 0.865 124 R HN 1.526 nan 8.270 nan 0.000 0.447 125 G N -0.280 108.477 108.800 -0.071 0.000 2.313 125 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 125 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 125 G C 0.495 175.498 174.900 0.172 0.000 1.023 125 G CA 0.383 45.598 45.100 0.191 0.000 0.626 125 G HN 0.579 nan 8.290 nan 0.000 0.503 126 D N 0.735 121.190 120.400 0.091 0.000 2.369 126 D HA 0.373 5.013 4.640 -0.000 0.000 0.211 126 D C 0.907 177.271 176.300 0.106 0.000 1.077 126 D CA 1.204 55.259 54.000 0.092 0.000 0.842 126 D CB 0.070 40.905 40.800 0.058 0.000 0.947 126 D HN 1.304 nan 8.370 nan 0.000 0.509 127 S N -1.261 114.499 115.700 0.101 0.000 2.611 127 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 127 S C -3.013 171.647 174.600 0.100 0.000 1.131 127 S CA -1.044 57.229 58.200 0.121 0.000 0.826 127 S CB 1.463 64.707 63.200 0.073 0.000 1.095 127 S HN -0.143 nan 8.310 nan 0.000 0.461 128 P HA 0.254 nan 4.420 nan 0.000 0.226 128 P C -0.360 176.949 177.300 0.016 0.000 1.758 128 P CA -0.216 62.962 63.100 0.129 0.000 0.896 128 P CB -0.532 31.327 31.700 0.265 0.000 1.784 129 R N 1.074 121.544 120.500 -0.050 0.000 2.325 129 R HA 0.383 4.723 4.340 -0.000 0.000 0.323 129 R C -0.687 175.588 176.300 -0.040 0.000 1.177 129 R CA 0.327 56.360 56.100 -0.111 0.000 1.018 129 R CB -0.591 29.569 30.300 -0.233 0.000 1.070 129 R HN -0.003 nan 8.270 nan 0.000 0.495 130 S N 1.534 117.334 115.700 0.166 0.000 2.588 130 S HA 0.861 5.331 4.470 -0.000 0.000 0.275 130 S C -1.453 173.272 174.600 0.208 0.000 1.130 130 S CA -0.626 57.654 58.200 0.134 0.000 0.855 130 S CB 2.059 65.258 63.200 -0.002 0.000 1.116 130 S HN 0.630 nan 8.310 nan 0.000 0.472 131 A N 1.227 124.085 122.820 0.064 0.000 2.386 131 A HA 0.863 5.183 4.320 -0.000 0.000 0.311 131 A C -1.582 175.879 177.584 -0.205 0.000 1.068 131 A CA -0.585 51.360 52.037 -0.154 0.000 0.743 131 A CB 1.170 20.071 19.000 -0.165 0.000 1.258 131 A HN 0.707 nan 8.150 nan 0.000 0.429 132 L N 1.965 122.954 121.223 -0.391 0.000 2.356 132 L HA 0.862 5.202 4.340 -0.000 0.000 0.277 132 L C 0.171 176.492 176.870 -0.913 0.000 0.996 132 L CA 0.343 54.843 54.840 -0.566 0.000 0.822 132 L CB 1.720 43.432 42.059 -0.577 0.000 1.256 132 L HN 0.978 nan 8.230 nan 0.000 0.413 133 G N 3.607 111.755 108.800 -1.086 0.000 2.798 133 G HA2 0.621 4.581 3.960 -0.000 0.000 0.286 133 G HA3 0.621 4.581 3.960 -0.000 0.000 0.286 133 G C -2.220 172.172 174.900 -0.847 0.000 1.389 133 G CA -0.715 43.796 45.100 -0.982 0.000 0.894 133 G HN 0.652 nan 8.290 nan 0.000 0.488 134 L N 0.132 121.213 121.223 -0.236 0.000 2.362 134 L HA 0.898 5.238 4.340 -0.000 0.000 0.275 134 L C -0.074 176.830 176.870 0.057 0.000 0.998 134 L CA -0.691 54.011 54.840 -0.231 0.000 0.820 134 L CB 1.516 43.303 42.059 -0.454 0.000 1.270 134 L HN 0.984 nan 8.230 nan 0.000 0.415 135 A N 4.277 127.136 122.820 0.065 0.000 2.435 135 A HA 0.897 5.217 4.320 -0.000 0.000 0.304 135 A C -1.609 175.977 177.584 0.003 0.000 1.064 135 A CA -0.575 51.525 52.037 0.105 0.000 0.727 135 A CB 1.930 21.044 19.000 0.190 0.000 1.284 135 A HN 0.535 nan 8.150 nan 0.000 0.415 136 V N 0.578 120.443 119.914 -0.082 0.000 2.656 136 V HA 0.796 4.916 4.120 -0.000 0.000 0.307 136 V C 0.230 176.154 176.094 -0.283 0.000 1.051 136 V CA -0.196 61.924 62.300 -0.300 0.000 0.893 136 V CB 1.602 33.061 31.823 -0.607 0.000 0.999 136 V HN 1.436 nan 8.190 nan 0.000 0.426 137 A N 2.037 124.585 122.820 -0.453 0.000 2.380 137 A HA 0.700 5.020 4.320 -0.000 0.000 0.315 137 A C 0.290 177.744 177.584 -0.216 0.000 1.101 137 A CA -0.486 51.215 52.037 -0.560 0.000 0.771 137 A CB 1.264 19.453 19.000 -1.351 0.000 1.287 137 A HN 0.758 nan 8.150 nan 0.000 0.436 138 D N 0.460 120.777 120.400 -0.138 0.000 2.162 138 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 138 D C -0.355 176.028 176.300 0.138 0.000 0.967 138 D CA 1.500 55.493 54.000 -0.011 0.000 0.840 138 D CB 0.160 40.944 40.800 -0.027 0.000 0.972 138 D HN 0.666 nan 8.370 nan 0.000 0.482 139 D N -0.874 119.540 120.400 0.024 0.000 2.350 139 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 139 D C 0.904 177.032 176.300 -0.285 0.000 1.036 139 D CA -0.550 53.443 54.000 -0.012 0.000 0.848 139 D CB 2.611 43.383 40.800 -0.046 0.000 1.307 139 D HN -0.214 nan 8.370 nan 0.000 0.469 140 I N 1.169 121.335 120.570 -0.674 0.000 2.454 140 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 140 I C 0.963 176.911 176.117 -0.282 0.000 1.156 140 I CA 1.354 62.063 61.300 -0.985 0.000 1.433 140 I CB 0.205 37.357 38.000 -1.412 0.000 1.082 140 I HN 0.446 nan 8.210 nan 0.000 0.432 141 E N 0.887 120.983 120.200 -0.175 0.000 2.437 141 E HA 0.254 4.604 4.350 -0.000 0.000 0.189 141 E C 0.644 177.312 176.600 0.112 0.000 1.054 141 E CA 0.375 56.809 56.400 0.057 0.000 0.874 141 E CB 0.139 29.879 29.700 0.067 0.000 1.011 141 E HN 0.629 nan 8.360 nan 0.000 0.474 142 G N 2.587 111.371 108.800 -0.026 0.000 2.631 142 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.504 142 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.504 142 G C -2.823 172.014 174.900 -0.105 0.000 1.306 142 G CA -1.034 44.017 45.100 -0.081 0.000 0.897 142 G HN 0.001 nan 8.290 nan 0.000 0.520 143 P HA 0.528 nan 4.420 nan 0.000 0.281 143 P C -1.099 176.115 177.300 -0.143 0.000 1.249 143 P CA -0.237 62.846 63.100 -0.028 0.000 0.810 143 P CB 0.572 32.268 31.700 -0.006 0.000 1.008 144 Y N 0.971 121.248 120.300 -0.039 0.000 2.308 144 Y HA 0.301 4.851 4.550 -0.000 0.000 0.329 144 Y C 1.090 176.951 175.900 -0.065 0.000 1.111 144 Y CA 0.104 58.168 58.100 -0.061 0.000 1.179 144 Y CB 1.154 39.572 38.460 -0.069 0.000 1.201 144 Y HN 0.030 nan 8.280 nan 0.000 0.483 145 K N 2.871 123.289 120.400 0.031 0.000 2.274 145 K HA 0.157 4.477 4.320 -0.000 0.000 0.262 145 K C -0.472 176.145 176.600 0.028 0.000 0.961 145 K CA -0.689 55.603 56.287 0.009 0.000 0.833 145 K CB 1.652 34.137 32.500 -0.025 0.000 1.102 145 K HN 0.783 nan 8.250 nan 0.000 0.436 146 N N 2.432 121.154 118.700 0.037 0.000 2.454 146 N HA -0.031 4.709 4.740 -0.000 0.000 0.260 146 N C 0.107 175.682 175.510 0.109 0.000 1.218 146 N CA 0.369 53.472 53.050 0.089 0.000 0.904 146 N CB 0.585 39.104 38.487 0.053 0.000 1.065 146 N HN 0.387 nan 8.380 nan 0.000 0.462 147 K N 2.046 122.544 120.400 0.164 0.000 2.355 147 K HA 0.217 4.537 4.320 -0.000 0.000 0.198 147 K C 0.338 177.146 176.600 0.347 0.000 1.039 147 K CA -0.064 56.354 56.287 0.219 0.000 1.075 147 K CB 0.834 33.443 32.500 0.182 0.000 0.870 147 K HN 0.791 nan 8.250 nan 0.000 0.540 148 G N 1.485 110.476 108.800 0.317 0.000 2.428 148 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.681 148 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.681 148 G C -0.993 174.076 174.900 0.282 0.000 1.340 148 G CA -1.142 44.117 45.100 0.264 0.000 0.915 148 G HN 0.028 nan 8.290 nan 0.000 0.645 149 I N 0.982 121.621 120.570 0.115 0.000 2.588 149 I HA 0.372 4.542 4.170 -0.000 0.000 0.283 149 I C 1.352 177.477 176.117 0.013 0.000 1.119 149 I CA 0.044 61.316 61.300 -0.046 0.000 1.419 149 I CB 0.507 38.419 38.000 -0.147 0.000 1.394 149 I HN 0.612 nan 8.210 nan 0.000 0.562 150 F N 4.814 124.718 119.950 -0.077 0.000 2.817 150 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 150 F C -0.677 175.040 175.800 -0.139 0.000 1.085 150 F CA -0.440 57.510 58.000 -0.083 0.000 1.170 150 F CB 0.249 39.303 39.000 0.091 0.000 1.066 150 F HN 0.191 nan 8.300 nan 0.000 0.564 151 L N 1.811 122.732 121.223 -0.503 0.000 2.445 151 L HA 0.610 4.950 4.340 -0.000 0.000 0.262 151 L C -1.119 175.548 176.870 -0.339 0.000 0.974 151 L CA -1.104 53.530 54.840 -0.344 0.000 0.822 151 L CB 2.467 44.309 42.059 -0.361 0.000 1.339 151 L HN 0.063 nan 8.230 nan 0.000 0.409 152 K N 1.100 121.357 120.400 -0.237 0.000 2.435 152 K HA 0.874 5.194 4.320 -0.000 0.000 0.251 152 K C -1.166 175.416 176.600 -0.030 0.000 0.954 152 K CA -0.721 55.385 56.287 -0.301 0.000 0.820 152 K CB 2.433 34.492 32.500 -0.736 0.000 1.292 152 K HN 0.674 nan 8.250 nan 0.000 0.436 153 S N -0.224 115.475 115.700 -0.002 0.000 2.632 153 S HA 0.897 5.367 4.470 -0.000 0.000 0.289 153 S C 0.057 174.460 174.600 -0.329 0.000 1.115 153 S CA -0.313 57.736 58.200 -0.252 0.000 0.889 153 S CB 1.793 64.946 63.200 -0.078 0.000 1.116 153 S HN 1.016 nan 8.310 nan 0.000 0.486 157 G N 1.327 110.220 108.800 0.155 0.000 2.334 157 G HA2 0.097 4.057 3.960 -0.000 0.000 0.249 157 G HA3 0.097 4.057 3.960 -0.000 0.000 0.249 157 G C -0.879 174.114 174.900 0.155 0.000 1.327 157 G CA -0.655 44.525 45.100 0.134 0.000 0.979 157 G HN 0.348 nan 8.290 nan 0.000 0.471 158 I N 2.318 122.955 120.570 0.111 0.000 2.668 158 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 158 I C 1.466 177.638 176.117 0.092 0.000 1.168 158 I CA 0.451 61.806 61.300 0.092 0.000 1.424 158 I CB 0.927 38.956 38.000 0.049 0.000 1.377 158 I HN 0.688 nan 8.210 nan 0.000 0.560 159 S N 4.902 120.662 115.700 0.099 0.000 2.671 159 S HA 0.250 4.720 4.470 -0.000 0.000 0.272 159 S C 0.928 175.478 174.600 -0.084 0.000 1.174 159 S CA -0.772 57.486 58.200 0.097 0.000 1.004 159 S CB 0.890 64.149 63.200 0.099 0.000 1.077 159 S HN 0.598 nan 8.310 nan 0.000 0.553 160 N N 1.428 119.962 118.700 -0.278 0.000 2.573 160 N HA -0.043 4.697 4.740 -0.000 0.000 0.187 160 N C 0.633 175.838 175.510 -0.508 0.000 1.107 160 N CA 1.115 53.839 53.050 -0.544 0.000 0.918 160 N CB -0.465 37.494 38.487 -0.880 0.000 0.966 160 N HN 0.844 nan 8.380 nan 0.000 0.448 161 D N -1.541 118.633 120.400 -0.376 0.000 2.369 161 D HA 0.148 4.788 4.640 -0.000 0.000 0.211 161 D C 1.267 177.545 176.300 -0.036 0.000 1.077 161 D CA 0.441 54.355 54.000 -0.143 0.000 0.842 161 D CB 0.034 40.853 40.800 0.031 0.000 0.947 161 D HN 0.149 nan 8.370 nan 0.000 0.509 162 G N 0.235 109.008 108.800 -0.045 0.000 2.299 162 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 162 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 162 G C 0.593 175.520 174.900 0.047 0.000 1.027 162 G CA 0.462 45.562 45.100 -0.001 0.000 0.619 162 G HN 0.824 nan 8.290 nan 0.000 0.513 163 T N 0.230 114.839 114.554 0.092 0.000 2.882 163 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 163 T C -2.455 172.350 174.700 0.176 0.000 1.014 163 T CA -1.350 60.835 62.100 0.142 0.000 1.049 163 T CB 2.004 70.989 68.868 0.196 0.000 1.001 163 T HN 0.108 nan 8.240 nan 0.000 0.525 164 P HA 0.069 nan 4.420 nan 0.000 0.265 164 P C -0.792 176.682 177.300 0.291 0.000 1.193 164 P CA -0.262 62.953 63.100 0.192 0.000 0.765 164 P CB -0.030 31.755 31.700 0.141 0.000 0.823 165 Y N 3.140 123.558 120.300 0.196 0.000 2.717 165 Y HA 0.123 4.673 4.550 -0.000 0.000 0.330 165 Y C 0.233 176.309 175.900 0.292 0.000 1.217 165 Y CA 0.821 59.088 58.100 0.278 0.000 1.506 165 Y CB 0.136 38.705 38.460 0.181 0.000 1.268 165 Y HN 0.279 nan 8.280 nan 0.000 0.561 166 D N 4.923 125.118 120.400 -0.341 0.000 2.479 166 D HA 0.290 4.929 4.640 -0.000 0.000 0.246 166 D C -0.005 175.943 176.300 -0.587 0.000 1.336 166 D CA -0.040 53.755 54.000 -0.341 0.000 0.967 166 D CB 1.304 41.951 40.800 -0.255 0.000 1.275 166 D HN 0.683 nan 8.370 nan 0.000 0.577 167 A N 2.550 125.157 122.820 -0.355 0.000 2.216 167 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 167 A C 1.839 179.175 177.584 -0.413 0.000 1.160 167 A CA 1.717 53.605 52.037 -0.248 0.000 0.725 167 A CB -0.558 18.562 19.000 0.200 0.000 0.784 167 A HN 0.625 nan 8.150 nan 0.000 0.472 168 T N -1.667 112.696 114.554 -0.318 0.000 3.023 168 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 168 T C 1.451 175.987 174.700 -0.273 0.000 1.093 168 T CA 1.344 63.259 62.100 -0.308 0.000 1.129 168 T CB -0.182 68.605 68.868 -0.136 0.000 0.899 168 T HN 0.741 nan 8.240 nan 0.000 0.491 169 K N -0.708 119.486 120.400 -0.343 0.000 2.502 169 K HA 0.268 4.588 4.320 -0.000 0.000 0.211 169 K C 0.027 176.448 176.600 -0.299 0.000 1.259 169 K CA -0.497 55.608 56.287 -0.304 0.000 0.983 169 K CB 0.153 32.432 32.500 -0.368 0.000 1.054 169 K HN 0.424 nan 8.250 nan 0.000 0.572 170 H N 2.605 121.476 119.070 -0.332 0.000 2.479 170 H HA 0.344 4.899 4.556 -0.000 0.000 0.335 170 H C -2.497 172.563 175.328 -0.447 0.000 1.142 170 H CA -2.435 53.278 56.048 -0.560 0.000 1.234 170 H CB 1.556 30.823 29.762 -0.825 0.000 1.503 170 H HN 0.041 nan 8.280 nan 0.000 0.510 171 P HA -0.037 nan 4.420 nan 0.000 0.274 171 P C -0.762 176.567 177.300 0.047 0.000 1.246 171 P CA -0.392 62.608 63.100 -0.167 0.000 0.795 171 P CB 1.022 32.519 31.700 -0.338 0.000 1.006 172 N N 0.277 119.081 118.700 0.174 0.000 2.422 172 N HA 0.182 4.922 4.740 -0.000 0.000 0.264 172 N C 0.284 175.953 175.510 0.264 0.000 1.063 172 N CA -0.666 52.520 53.050 0.227 0.000 0.959 172 N CB 0.565 39.211 38.487 0.264 0.000 1.087 172 N HN 0.151 nan 8.380 nan 0.000 0.483 173 V N 3.435 123.485 119.914 0.227 0.000 1.973 173 V HA 0.256 4.376 4.120 -0.000 0.000 0.255 173 V C 0.299 176.516 176.094 0.205 0.000 1.605 173 V CA -0.217 62.237 62.300 0.258 0.000 1.542 173 V CB -1.346 30.526 31.823 0.082 0.000 1.504 173 V HN 0.364 nan 8.190 nan 0.000 0.505 174 V N -0.952 119.168 119.914 0.343 0.000 3.156 174 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 174 V C -0.055 176.288 176.094 0.415 0.000 1.234 174 V CA -0.760 61.746 62.300 0.342 0.000 1.065 174 V CB 1.638 33.721 31.823 0.433 0.000 1.088 174 V HN 0.489 nan 8.190 nan 0.000 0.451 175 D N 0.078 120.729 120.400 0.418 0.000 2.705 175 D HA -0.094 4.545 4.640 -0.000 0.000 0.240 175 D C -2.365 174.193 176.300 0.431 0.000 1.137 175 D CA 1.228 55.498 54.000 0.451 0.000 0.677 175 D CB -1.358 39.710 40.800 0.448 0.000 1.049 175 D HN 0.801 nan 8.370 nan 0.000 0.427 176 P HA 0.098 nan 4.420 nan 0.000 0.277 176 P C -0.544 176.996 177.300 0.401 0.000 1.240 176 P CA 0.094 63.413 63.100 0.367 0.000 0.798 176 P CB 0.975 32.824 31.700 0.249 0.000 0.979 177 H N 0.341 119.545 119.070 0.224 0.000 2.823 177 H HA 0.326 4.882 4.556 -0.000 0.000 0.332 177 H C -1.110 174.312 175.328 0.157 0.000 0.980 177 H CA -0.531 55.617 56.048 0.168 0.000 1.286 177 H CB 1.110 30.885 29.762 0.021 0.000 1.541 177 H HN 0.200 nan 8.280 nan 0.000 0.521 178 T N 6.946 121.478 114.554 -0.037 0.000 2.749 178 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 178 T C -0.828 173.753 174.700 -0.199 0.000 0.970 178 T CA -0.446 61.480 62.100 -0.290 0.000 0.980 178 T CB 0.044 68.553 68.868 -0.599 0.000 0.924 178 T HN 0.468 nan 8.240 nan 0.000 0.456 179 F N 0.690 120.380 119.950 -0.433 0.000 2.631 179 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 179 F C -1.646 174.053 175.800 -0.168 0.000 1.097 179 F CA -2.008 55.832 58.000 -0.266 0.000 0.952 179 F CB 0.888 39.680 39.000 -0.347 0.000 1.307 179 F HN 0.317 nan 8.300 nan 0.000 0.450 180 F N 2.145 122.186 119.950 0.152 0.000 2.396 180 F HA 0.313 4.840 4.527 -0.000 0.000 0.343 180 F C 0.605 176.596 175.800 0.318 0.000 1.104 180 F CA -0.241 57.819 58.000 0.100 0.000 1.161 180 F CB 0.815 39.870 39.000 0.091 0.000 1.146 180 F HN 0.679 nan 8.300 nan 0.000 0.522 181 D N 1.187 121.869 120.400 0.471 0.000 2.447 181 D HA 0.043 4.683 4.640 -0.000 0.000 0.265 181 D C 0.614 177.090 176.300 0.294 0.000 1.250 181 D CA -0.376 53.925 54.000 0.503 0.000 1.046 181 D CB 0.504 41.562 40.800 0.431 0.000 1.095 181 D HN 0.348 nan 8.370 nan 0.000 0.555 182 Q N -0.766 119.120 119.800 0.144 0.000 2.488 182 Q HA 0.011 4.351 4.340 -0.000 0.000 0.211 182 Q C 0.493 176.493 176.000 0.001 0.000 0.967 182 Q CA 0.518 56.273 55.803 -0.080 0.000 0.926 182 Q CB -0.265 28.201 28.738 -0.453 0.000 0.992 182 Q HN 0.470 nan 8.270 nan 0.000 0.506 183 N N -0.408 118.336 118.700 0.074 0.000 2.336 183 N HA 0.050 4.790 4.740 -0.000 0.000 0.189 183 N C 0.853 176.395 175.510 0.054 0.000 1.113 183 N CA 0.833 53.916 53.050 0.055 0.000 0.858 183 N CB 1.001 39.529 38.487 0.068 0.000 0.970 183 N HN 0.356 nan 8.380 nan 0.000 0.471 184 G N 0.945 109.803 108.800 0.097 0.000 2.159 184 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 184 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 184 G C 0.036 175.046 174.900 0.183 0.000 0.977 184 G CA -0.043 45.121 45.100 0.107 0.000 0.652 184 G HN 0.289 nan 8.290 nan 0.000 0.531 185 K N -0.344 120.117 120.400 0.102 0.000 2.270 185 K HA 0.529 4.849 4.320 -0.000 0.000 0.276 185 K C -0.120 176.338 176.600 -0.236 0.000 1.023 185 K CA -0.653 55.566 56.287 -0.114 0.000 0.955 185 K CB 1.393 33.753 32.500 -0.233 0.000 0.975 185 K HN 0.130 nan 8.250 nan 0.000 0.471 186 L N 3.481 124.394 121.223 -0.518 0.000 2.295 186 L HA 0.415 4.755 4.340 -0.000 0.000 0.285 186 L C -1.475 174.855 176.870 -0.901 0.000 1.035 186 L CA 0.025 54.420 54.840 -0.742 0.000 0.806 186 L CB 0.420 42.028 42.059 -0.752 0.000 1.214 186 L HN 0.552 nan 8.230 nan 0.000 0.426 190 Y N 3.025 123.465 120.300 0.235 0.000 2.750 190 Y HA 0.991 5.540 4.550 -0.000 0.000 0.335 190 Y C -0.296 175.760 175.900 0.259 0.000 1.252 190 Y CA -0.512 57.732 58.100 0.240 0.000 1.064 190 Y CB 1.050 39.644 38.460 0.224 0.000 1.321 190 Y HN 2.349 nan 8.280 nan 0.000 0.451 191 G N 0.184 109.117 108.800 0.222 0.000 2.375 191 G HA2 0.495 4.455 3.960 -0.000 0.000 0.663 191 G HA3 0.495 4.455 3.960 -0.000 0.000 0.663 191 G C -1.494 173.554 174.900 0.247 0.000 1.391 191 G CA -0.424 44.763 45.100 0.145 0.000 0.949 191 G HN 1.717 nan 8.290 nan 0.000 0.646 192 S N 0.342 116.212 115.700 0.283 0.000 2.626 192 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 192 S C 0.201 175.076 174.600 0.457 0.000 1.175 192 S CA 0.423 58.840 58.200 0.362 0.000 0.982 192 S CB 0.328 63.732 63.200 0.341 0.000 1.093 192 S HN 2.046 nan 8.310 nan 0.000 0.472 193 Y N 2.593 122.991 120.300 0.162 0.000 2.885 193 Y HA -0.358 4.192 4.550 -0.000 0.000 0.466 193 Y C 1.868 177.837 175.900 0.116 0.000 1.189 193 Y CA 0.989 59.199 58.100 0.182 0.000 2.539 193 Y CB -2.094 36.554 38.460 0.314 0.000 1.224 193 Y HN 1.155 nan 8.280 nan 0.000 0.631 194 S N -1.352 114.539 115.700 0.318 0.000 4.046 194 S HA -0.342 4.128 4.470 -0.000 0.000 0.572 194 S C 1.271 175.771 174.600 -0.167 0.000 2.022 194 S CA 2.398 60.562 58.200 -0.060 0.000 4.201 194 S CB -1.532 61.733 63.200 0.109 0.000 0.438 194 S HN 1.625 nan 8.310 nan 0.000 0.618 195 G N 1.122 109.873 108.800 -0.082 0.000 2.813 195 G HA2 0.456 4.416 3.960 -0.000 0.000 0.209 195 G HA3 0.456 4.416 3.960 -0.000 0.000 0.209 195 G C 0.698 175.675 174.900 0.129 0.000 1.150 195 G CA 0.902 45.983 45.100 -0.031 0.000 0.785 195 G HN 1.679 nan 8.290 nan 0.000 0.535 196 G N -0.492 108.395 108.800 0.144 0.000 2.318 196 G HA2 0.049 4.009 3.960 -0.000 0.000 0.367 196 G HA3 0.049 4.009 3.960 -0.000 0.000 0.367 196 G C -1.255 173.706 174.900 0.102 0.000 1.260 196 G CA -0.739 44.389 45.100 0.046 0.000 1.055 196 G HN 0.224 nan 8.290 nan 0.000 0.484 197 I N 0.689 121.194 120.570 -0.107 0.000 2.354 197 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 197 I C -0.519 175.433 176.117 -0.276 0.000 0.989 197 I CA -0.567 60.673 61.300 -0.099 0.000 1.188 197 I CB 0.749 38.691 38.000 -0.096 0.000 1.342 197 I HN 0.372 nan 8.210 nan 0.000 0.457 198 F N 5.918 125.661 119.950 -0.345 0.000 2.579 198 F HA 0.620 5.147 4.527 -0.000 0.000 0.324 198 F C 0.024 175.798 175.800 -0.042 0.000 1.058 198 F CA -0.833 57.039 58.000 -0.213 0.000 0.944 198 F CB 2.176 41.030 39.000 -0.244 0.000 1.245 198 F HN 0.207 nan 8.300 nan 0.000 0.477 199 I N 2.506 123.265 120.570 0.315 0.000 2.582 199 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 199 I C -1.783 174.597 176.117 0.439 0.000 1.066 199 I CA -0.585 60.934 61.300 0.364 0.000 1.053 199 I CB 1.620 39.748 38.000 0.213 0.000 1.241 199 I HN 0.426 nan 8.210 nan 0.000 0.421 200 L N 6.300 127.783 121.223 0.434 0.000 2.362 200 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 200 L C -0.083 176.893 176.870 0.176 0.000 1.002 200 L CA -0.491 54.529 54.840 0.300 0.000 0.818 200 L CB 2.078 44.271 42.059 0.222 0.000 1.298 200 L HN 0.609 nan 8.230 nan 0.000 0.420 204 K N 1.505 121.801 120.400 -0.173 0.000 2.442 204 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 204 K C 1.396 177.926 176.600 -0.116 0.000 1.042 204 K CA 0.793 57.002 56.287 -0.130 0.000 0.958 204 K CB 0.580 33.068 32.500 -0.020 0.000 0.766 204 K HN 0.278 nan 8.250 nan 0.000 0.474 205 K N -0.605 119.737 120.400 -0.097 0.000 2.287 205 K HA -0.011 4.309 4.320 -0.000 0.000 0.199 205 K C 2.046 178.624 176.600 -0.036 0.000 1.061 205 K CA 1.296 57.550 56.287 -0.054 0.000 0.976 205 K CB 0.448 32.933 32.500 -0.025 0.000 0.898 205 K HN 0.135 nan 8.250 nan 0.000 0.492 206 T N -3.188 111.343 114.554 -0.038 0.000 3.015 206 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 206 T C 1.532 176.160 174.700 -0.119 0.000 1.057 206 T CA 0.620 62.743 62.100 0.037 0.000 1.066 206 T CB 0.613 69.595 68.868 0.189 0.000 0.959 206 T HN 0.293 nan 8.240 nan 0.000 0.488 207 G N 0.890 109.534 108.800 -0.260 0.000 2.179 207 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 207 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 207 G C -0.108 174.526 174.900 -0.444 0.000 0.977 207 G CA 0.048 44.921 45.100 -0.379 0.000 0.641 207 G HN 0.536 nan 8.290 nan 0.000 0.533 208 F N 1.192 120.980 119.950 -0.270 0.000 2.380 208 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 208 F C -1.627 173.921 175.800 -0.420 0.000 1.103 208 F CA -2.447 55.261 58.000 -0.487 0.000 1.067 208 F CB 0.716 39.494 39.000 -0.370 0.000 1.265 208 F HN -0.194 nan 8.300 nan 0.000 0.517 209 P HA 0.109 nan 4.420 nan 0.000 0.269 209 P C -0.519 176.712 177.300 -0.115 0.000 1.209 209 P CA -0.128 62.874 63.100 -0.164 0.000 0.776 209 P CB 0.400 32.046 31.700 -0.090 0.000 0.876 210 L N 4.300 125.445 121.223 -0.130 0.000 2.483 210 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 210 L C -1.750 175.070 176.870 -0.083 0.000 1.220 210 L CA -1.557 53.216 54.840 -0.112 0.000 0.833 210 L CB -0.519 41.459 42.059 -0.136 0.000 1.102 210 L HN 0.277 nan 8.230 nan 0.000 0.490 211 P HA 0.146 nan 4.420 nan 0.000 0.274 211 P C 0.506 177.775 177.300 -0.052 0.000 1.237 211 P CA 0.087 63.147 63.100 -0.067 0.000 0.793 211 P CB 0.743 32.404 31.700 -0.066 0.000 0.977 212 G N 0.565 109.337 108.800 -0.048 0.000 2.136 212 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 212 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 212 G C 0.644 175.535 174.900 -0.015 0.000 0.989 212 G CA 0.109 45.189 45.100 -0.033 0.000 0.682 212 G HN 0.584 nan 8.290 nan 0.000 0.522 213 Q N -0.682 119.110 119.800 -0.014 0.000 2.352 213 Q HA 0.394 4.734 4.340 -0.000 0.000 0.212 213 Q C 2.106 178.122 176.000 0.027 0.000 0.888 213 Q CA 0.542 56.361 55.803 0.026 0.000 0.934 213 Q CB 0.709 29.475 28.738 0.048 0.000 1.093 213 Q HN 1.412 nan 8.270 nan 0.000 0.523 214 G N 1.511 110.279 108.800 -0.054 0.000 2.622 214 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.307 214 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.307 214 G C 0.218 175.005 174.900 -0.190 0.000 1.226 214 G CA 0.732 45.733 45.100 -0.165 0.000 0.997 214 G HN 0.385 nan 8.290 nan 0.000 0.551 215 Y N 2.897 123.221 120.300 0.040 0.000 2.490 215 Y HA 0.407 4.957 4.550 -0.000 0.000 0.281 215 Y C 2.053 178.089 175.900 0.227 0.000 1.174 215 Y CA 1.606 59.732 58.100 0.044 0.000 1.295 215 Y CB -0.114 38.188 38.460 -0.262 0.000 1.062 215 Y HN 1.730 nan 8.280 nan 0.000 0.522 216 G N 0.570 109.587 108.800 0.362 0.000 2.545 216 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 216 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 216 G C -0.700 174.496 174.900 0.493 0.000 1.314 216 G CA -0.471 44.873 45.100 0.407 0.000 0.906 216 G HN 0.193 nan 8.290 nan 0.000 0.563 217 K N 0.623 121.260 120.400 0.395 0.000 2.185 217 K HA 0.537 4.856 4.320 -0.000 0.000 0.269 217 K C 0.224 176.827 176.600 0.004 0.000 0.987 217 K CA -0.640 55.778 56.287 0.218 0.000 0.865 217 K CB 1.084 33.665 32.500 0.134 0.000 1.090 217 K HN 0.655 nan 8.250 nan 0.000 0.450 218 K N 4.522 124.735 120.400 -0.312 0.000 2.298 218 K HA 0.105 4.425 4.320 -0.000 0.000 0.280 218 K C 0.464 176.826 176.600 -0.396 0.000 1.032 218 K CA -0.114 55.673 56.287 -0.834 0.000 0.958 218 K CB 0.622 32.565 32.500 -0.929 0.000 0.978 218 K HN 0.674 nan 8.250 nan 0.000 0.472 219 L N 4.402 125.405 121.223 -0.366 0.000 2.537 219 L HA 0.364 4.704 4.340 -0.000 0.000 0.224 219 L C 0.678 177.436 176.870 -0.188 0.000 1.065 219 L CA -0.031 54.698 54.840 -0.185 0.000 0.860 219 L CB 0.330 42.313 42.059 -0.125 0.000 1.086 219 L HN 0.652 nan 8.230 nan 0.000 0.482 220 I N -1.105 119.317 120.570 -0.248 0.000 2.793 220 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 220 I C -0.716 175.272 176.117 -0.216 0.000 1.610 220 I CA -0.073 61.111 61.300 -0.193 0.000 0.986 220 I CB 1.936 39.865 38.000 -0.118 0.000 1.402 220 I HN 0.162 nan 8.210 nan 0.000 0.500 221 G N 3.269 111.958 108.800 -0.186 0.000 2.549 221 G HA2 0.514 4.474 3.960 -0.000 0.000 0.404 221 G HA3 0.514 4.474 3.960 -0.000 0.000 0.404 221 G C -0.205 174.605 174.900 -0.149 0.000 1.292 221 G CA -0.240 44.759 45.100 -0.168 0.000 0.935 221 G HN 2.346 nan 8.290 nan 0.000 0.512 222 G N -1.343 107.384 108.800 -0.122 0.000 2.335 222 G HA2 0.466 4.426 3.960 -0.000 0.000 0.592 222 G HA3 0.466 4.426 3.960 -0.000 0.000 0.592 222 G C -0.036 174.789 174.900 -0.125 0.000 1.442 222 G CA 0.357 45.386 45.100 -0.118 0.000 0.976 222 G HN 2.394 nan 8.290 nan 0.000 0.652 223 N N 0.183 118.792 118.700 -0.151 0.000 2.740 223 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 223 N C 0.483 175.974 175.510 -0.032 0.000 1.062 223 N CA 1.982 54.975 53.050 -0.096 0.000 0.704 223 N CB -1.681 36.772 38.487 -0.057 0.000 0.968 223 N HN 1.586 nan 8.380 nan 0.000 0.547 224 H N -2.733 116.302 119.070 -0.058 0.000 2.756 224 H HA -0.159 4.397 4.556 -0.000 0.000 0.315 224 H C -0.195 175.101 175.328 -0.054 0.000 1.210 224 H CA 1.029 57.059 56.048 -0.029 0.000 1.150 224 H CB -1.648 27.987 29.762 -0.212 0.000 1.463 224 H HN 0.307 nan 8.280 nan 0.000 0.427 225 S N 0.715 116.389 115.700 -0.044 0.000 2.565 225 S HA 0.208 4.678 4.470 -0.000 0.000 0.276 225 S C 1.030 175.402 174.600 -0.381 0.000 1.326 225 S CA -0.815 57.285 58.200 -0.167 0.000 1.045 225 S CB 0.956 64.025 63.200 -0.217 0.000 0.918 225 S HN 0.331 nan 8.310 nan 0.000 0.505 226 R N 2.377 122.574 120.500 -0.505 0.000 3.268 226 R HA 0.309 4.649 4.340 -0.000 0.000 0.217 226 R C -0.763 175.214 176.300 -0.540 0.000 1.568 226 R CA 0.244 55.801 56.100 -0.905 0.000 1.322 226 R CB -0.714 29.259 30.300 -0.544 0.000 1.280 226 R HN 0.506 nan 8.270 nan 0.000 0.667 227 I N 1.715 122.053 120.570 -0.386 0.000 2.534 227 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 227 I C -0.079 176.103 176.117 0.108 0.000 1.077 227 I CA -0.628 60.547 61.300 -0.208 0.000 1.051 227 I CB 2.040 39.812 38.000 -0.380 0.000 1.234 227 I HN 0.469 nan 8.210 nan 0.000 0.425 228 E N 3.531 123.837 120.200 0.177 0.000 2.425 228 E HA 0.570 4.920 4.350 -0.000 0.000 0.272 228 E C 0.081 176.723 176.600 0.069 0.000 1.061 228 E CA -0.863 55.669 56.400 0.221 0.000 0.877 228 E CB 1.605 31.533 29.700 0.380 0.000 1.590 228 E HN 0.723 nan 8.360 nan 0.000 0.462 229 G N -0.270 108.524 108.800 -0.009 0.000 2.295 229 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.287 229 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.287 229 G C 0.403 175.213 174.900 -0.151 0.000 1.055 229 G CA 0.204 45.042 45.100 -0.437 0.000 0.922 229 G HN 0.957 nan 8.290 nan 0.000 0.503 230 A N -0.326 122.522 122.820 0.048 0.000 2.531 230 A HA 0.584 4.904 4.320 -0.000 0.000 0.236 230 A C -0.212 177.517 177.584 0.242 0.000 1.062 230 A CA 0.584 52.691 52.037 0.118 0.000 0.760 230 A CB 0.529 19.592 19.000 0.106 0.000 0.995 230 A HN 1.608 nan 8.150 nan 0.000 0.501 231 Y N 0.833 121.205 120.300 0.119 0.000 2.399 231 Y HA 0.518 5.067 4.550 -0.000 0.000 0.327 231 Y C -0.943 175.092 175.900 0.224 0.000 1.111 231 Y CA -0.600 57.593 58.100 0.155 0.000 1.047 231 Y CB 1.528 39.979 38.460 -0.014 0.000 1.259 231 Y HN 0.590 nan 8.280 nan 0.000 0.434 232 I N 7.035 127.582 120.570 -0.038 0.000 2.362 232 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 232 I C -1.370 174.744 176.117 -0.005 0.000 0.994 232 I CA -0.860 60.363 61.300 -0.129 0.000 1.158 232 I CB 1.567 39.202 38.000 -0.609 0.000 1.315 232 I HN 0.420 nan 8.210 nan 0.000 0.451 233 L N 8.061 129.505 121.223 0.367 0.000 2.381 233 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 233 L C -1.196 175.938 176.870 0.439 0.000 0.988 233 L CA -0.427 54.676 54.840 0.440 0.000 0.824 233 L CB 1.468 43.859 42.059 0.555 0.000 1.263 233 L HN 0.419 nan 8.230 nan 0.000 0.410 234 Y N 4.533 124.927 120.300 0.155 0.000 2.304 234 Y HA 0.352 4.902 4.550 -0.000 0.000 0.328 234 Y C -0.606 175.264 175.900 -0.050 0.000 1.123 234 Y CA -0.051 57.984 58.100 -0.108 0.000 1.218 234 Y CB 0.518 38.760 38.460 -0.363 0.000 1.207 234 Y HN 0.637 nan 8.280 nan 0.000 0.495 235 H N 7.888 126.546 119.070 -0.688 0.000 2.539 235 H HA 0.282 4.838 4.556 -0.000 0.000 0.332 235 H C -2.203 172.553 175.328 -0.953 0.000 1.031 235 H CA -2.502 53.155 56.048 -0.652 0.000 1.206 235 H CB 2.369 31.985 29.762 -0.243 0.000 1.446 235 H HN 0.523 nan 8.280 nan 0.000 0.496 236 P HA -0.042 nan 4.420 nan 0.000 0.223 236 P C 0.907 178.117 177.300 -0.150 0.000 1.151 236 P CA 0.915 63.793 63.100 -0.370 0.000 0.787 236 P CB 0.581 32.131 31.700 -0.251 0.000 0.788 237 E N -0.789 119.447 120.200 0.060 0.000 2.076 237 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 237 E C 1.774 178.393 176.600 0.031 0.000 0.979 237 E CA 1.782 58.255 56.400 0.121 0.000 0.807 237 E CB -0.356 29.490 29.700 0.242 0.000 0.761 237 E HN 0.346 nan 8.360 nan 0.000 0.454 238 T N -2.360 112.206 114.554 0.021 0.000 3.057 238 T HA -0.005 4.345 4.350 -0.000 0.000 0.254 238 T C 0.771 175.355 174.700 -0.193 0.000 1.094 238 T CA 0.059 62.149 62.100 -0.017 0.000 1.088 238 T CB 0.161 69.104 68.868 0.125 0.000 0.934 238 T HN 0.082 nan 8.240 nan 0.000 0.497 239 Q N -0.077 119.521 119.800 -0.337 0.000 2.481 239 Q HA -0.176 4.163 4.340 -0.000 0.000 0.272 239 Q C -1.222 174.459 176.000 -0.532 0.000 1.157 239 Q CA 0.432 55.961 55.803 -0.457 0.000 0.935 239 Q CB -2.295 26.330 28.738 -0.189 0.000 1.338 239 Q HN 0.700 nan 8.270 nan 0.000 0.494 240 Y N -0.707 119.285 120.300 -0.514 0.000 2.387 240 Y HA 0.434 4.983 4.550 -0.000 0.000 0.330 240 Y C 0.263 175.792 175.900 -0.617 0.000 1.133 240 Y CA -0.835 56.935 58.100 -0.549 0.000 1.152 240 Y CB 0.839 38.763 38.460 -0.893 0.000 1.215 240 Y HN -0.019 nan 8.280 nan 0.000 0.466 241 Y N 1.825 122.091 120.300 -0.056 0.000 2.316 241 Y HA 0.257 4.807 4.550 -0.000 0.000 0.331 241 Y C -0.895 174.932 175.900 -0.123 0.000 1.083 241 Y CA -0.536 57.605 58.100 0.068 0.000 1.206 241 Y CB 0.270 38.836 38.460 0.177 0.000 1.195 241 Y HN 0.420 nan 8.280 nan 0.000 0.497 242 Y N 3.694 124.156 120.300 0.271 0.000 2.331 242 Y HA 0.335 4.884 4.550 -0.000 0.000 0.338 242 Y C -0.408 175.493 175.900 0.002 0.000 0.976 242 Y CA -1.026 57.116 58.100 0.070 0.000 1.137 242 Y CB 1.075 39.460 38.460 -0.126 0.000 1.172 242 Y HN 0.436 nan 8.280 nan 0.000 0.478 243 L N 5.712 126.901 121.223 -0.057 0.000 2.282 243 L HA 0.386 4.725 4.340 -0.000 0.000 0.287 243 L C -1.231 175.529 176.870 -0.184 0.000 1.075 243 L CA -0.442 54.227 54.840 -0.285 0.000 0.839 243 L CB -0.839 40.674 42.059 -0.911 0.000 1.219 243 L HN 0.476 nan 8.230 nan 0.000 0.434 247 F N 2.238 122.092 119.950 -0.159 0.000 2.425 247 F HA 0.828 5.355 4.527 -0.000 0.000 0.331 247 F C 1.288 177.126 175.800 0.065 0.000 1.085 247 F CA 0.716 58.692 58.000 -0.040 0.000 1.028 247 F CB 1.288 40.259 39.000 -0.048 0.000 1.177 247 F HN 1.035 nan 8.300 nan 0.000 0.487 248 G N 1.144 110.066 108.800 0.204 0.000 2.615 248 G HA2 0.225 4.184 3.960 -0.000 0.000 0.218 248 G HA3 0.225 4.184 3.960 -0.000 0.000 0.218 248 G C -0.305 174.802 174.900 0.345 0.000 1.339 248 G CA -0.609 44.624 45.100 0.221 0.000 0.884 248 G HN 1.193 nan 8.290 nan 0.000 0.559 249 G N -1.227 107.716 108.800 0.238 0.000 2.388 249 G HA2 0.697 4.657 3.960 -0.000 0.000 0.330 249 G HA3 0.697 4.657 3.960 -0.000 0.000 0.330 249 G C 1.174 175.906 174.900 -0.279 0.000 1.142 249 G CA 0.229 45.371 45.100 0.070 0.000 0.908 249 G HN 1.795 nan 8.290 nan 0.000 0.473 250 L N 1.261 122.060 121.223 -0.705 0.000 2.201 250 L HA 0.331 4.671 4.340 -0.000 0.000 0.212 250 L C 1.671 178.305 176.870 -0.393 0.000 1.105 250 L CA 1.301 55.492 54.840 -1.082 0.000 0.775 250 L CB -0.908 40.702 42.059 -0.749 0.000 0.913 250 L HN 0.488 nan 8.230 nan 0.000 0.440 251 A N 0.045 122.728 122.820 -0.230 0.000 2.366 251 A HA 0.560 4.880 4.320 -0.000 0.000 0.250 251 A C 1.772 179.321 177.584 -0.059 0.000 1.099 251 A CA 0.263 52.231 52.037 -0.116 0.000 0.794 251 A CB -0.049 18.895 19.000 -0.092 0.000 1.056 251 A HN 0.499 nan 8.150 nan 0.000 0.499 252 A N -0.020 122.785 122.820 -0.025 0.000 2.070 252 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 252 A C 1.201 178.788 177.584 0.005 0.000 1.159 252 A CA 1.908 53.946 52.037 0.001 0.000 0.656 252 A CB -0.553 18.455 19.000 0.013 0.000 0.800 252 A HN 0.861 nan 8.150 nan 0.000 0.453 253 D N -1.759 118.638 120.400 -0.005 0.000 2.342 253 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 253 D C 1.187 177.490 176.300 0.005 0.000 1.101 253 D CA 0.681 54.682 54.000 0.002 0.000 0.837 253 D CB -0.522 40.276 40.800 -0.003 0.000 0.938 253 D HN 0.209 nan 8.370 nan 0.000 0.508 254 G N -0.304 108.499 108.800 0.005 0.000 2.887 254 G HA2 0.314 4.274 3.960 -0.000 0.000 0.211 254 G HA3 0.314 4.274 3.960 -0.000 0.000 0.211 254 G C 1.281 176.228 174.900 0.078 0.000 1.152 254 G CA -0.032 45.080 45.100 0.019 0.000 0.769 254 G HN 0.593 nan 8.290 nan 0.000 0.541 255 G N -0.663 108.189 108.800 0.086 0.000 2.221 255 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 255 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 255 G C 0.173 175.184 174.900 0.185 0.000 1.041 255 G CA 0.021 45.185 45.100 0.107 0.000 0.807 255 G HN 0.390 nan 8.290 nan 0.000 0.502 256 Y N 1.433 121.754 120.300 0.036 0.000 2.810 256 Y HA 0.322 4.872 4.550 -0.000 0.000 0.332 256 Y C 0.890 176.791 175.900 0.002 0.000 1.243 256 Y CA -0.187 57.936 58.100 0.039 0.000 1.537 256 Y CB 0.227 38.706 38.460 0.032 0.000 1.265 256 Y HN 0.743 nan 8.280 nan 0.000 0.572 257 N N 3.111 121.775 118.700 -0.060 0.000 2.371 257 N HA 0.442 5.182 4.740 -0.000 0.000 0.280 257 N C -1.915 173.439 175.510 -0.260 0.000 1.084 257 N CA -0.841 52.113 53.050 -0.160 0.000 0.892 257 N CB 1.175 39.596 38.487 -0.110 0.000 1.653 257 N HN 0.347 nan 8.380 nan 0.000 0.480 258 I N 1.577 121.967 120.570 -0.299 0.000 2.441 258 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 258 I C 0.486 176.460 176.117 -0.238 0.000 1.049 258 I CA -0.279 60.865 61.300 -0.261 0.000 1.381 258 I CB 0.522 38.363 38.000 -0.265 0.000 1.409 258 I HN 0.440 nan 8.210 nan 0.000 0.523 259 R N 4.664 125.028 120.500 -0.228 0.000 2.888 259 R HA 0.834 5.174 4.340 -0.000 0.000 0.266 259 R C -1.445 174.753 176.300 -0.170 0.000 1.020 259 R CA -0.989 54.929 56.100 -0.303 0.000 0.963 259 R CB 2.807 32.707 30.300 -0.667 0.000 1.197 259 R HN 0.370 nan 8.270 nan 0.000 0.481 260 V N 0.082 119.891 119.914 -0.175 0.000 3.049 260 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 260 V C -1.441 174.671 176.094 0.030 0.000 1.148 260 V CA -0.411 61.796 62.300 -0.155 0.000 0.990 260 V CB 2.074 33.728 31.823 -0.281 0.000 1.039 260 V HN 0.997 nan 8.190 nan 0.000 0.430 261 A N 5.307 128.195 122.820 0.114 0.000 2.569 261 A HA 1.050 5.370 4.320 -0.000 0.000 0.290 261 A C -0.886 176.902 177.584 0.339 0.000 1.136 261 A CA -0.725 51.502 52.037 0.316 0.000 0.710 261 A CB 2.073 21.189 19.000 0.194 0.000 1.303 261 A HN 1.155 nan 8.150 nan 0.000 0.413 262 R N -0.487 120.210 120.500 0.327 0.000 2.774 262 R HA 0.875 5.215 4.340 -0.000 0.000 0.272 262 R C -1.125 175.186 176.300 0.018 0.000 1.000 262 R CA -0.335 55.761 56.100 -0.006 0.000 0.906 262 R CB 1.748 31.540 30.300 -0.848 0.000 1.227 262 R HN 0.933 nan 8.270 nan 0.000 0.468 263 S N -0.434 115.202 115.700 -0.107 0.000 2.550 263 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 263 S C -0.277 174.352 174.600 0.049 0.000 1.145 263 S CA -0.821 57.263 58.200 -0.194 0.000 0.852 263 S CB 1.841 64.468 63.200 -0.955 0.000 1.119 263 S HN 0.670 nan 8.310 nan 0.000 0.465 264 K N 1.754 122.164 120.400 0.018 0.000 2.439 264 K HA 0.119 4.439 4.320 -0.000 0.000 0.197 264 K C -0.170 176.507 176.600 0.128 0.000 1.041 264 K CA 0.639 56.923 56.287 -0.005 0.000 0.970 264 K CB -0.615 31.821 32.500 -0.106 0.000 0.773 264 K HN 0.572 nan 8.250 nan 0.000 0.479 265 N N 0.459 119.120 118.700 -0.066 0.000 2.319 265 N HA 0.128 4.868 4.740 -0.000 0.000 0.305 265 N C -2.108 173.004 175.510 -0.663 0.000 1.103 265 N CA -1.677 51.213 53.050 -0.267 0.000 0.815 265 N CB 1.840 40.174 38.487 -0.255 0.000 1.288 265 N HN -0.253 nan 8.380 nan 0.000 0.493 266 P HA -0.165 nan 4.420 nan 0.000 0.218 266 P C -0.063 176.828 177.300 -0.682 0.000 1.149 266 P CA 1.502 63.903 63.100 -1.164 0.000 0.817 266 P CB 0.089 31.053 31.700 -1.227 0.000 0.785 267 D N -1.145 118.783 120.400 -0.786 0.000 2.427 267 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 267 D C 1.045 177.178 176.300 -0.278 0.000 1.157 267 D CA -0.160 53.515 54.000 -0.542 0.000 0.828 267 D CB -0.347 40.023 40.800 -0.716 0.000 0.974 267 D HN 0.207 nan 8.370 nan 0.000 0.498 268 G N 1.503 110.037 108.800 -0.444 0.000 2.693 268 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.226 268 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.226 268 G C -2.686 172.018 174.900 -0.327 0.000 1.354 268 G CA -0.590 44.184 45.100 -0.543 0.000 0.873 268 G HN 0.278 nan 8.290 nan 0.000 0.562 269 P HA 0.387 nan 4.420 nan 0.000 0.271 269 P C -0.935 176.058 177.300 -0.511 0.000 1.216 269 P CA 0.167 63.070 63.100 -0.328 0.000 0.776 269 P CB 0.366 31.887 31.700 -0.298 0.000 0.881 270 Y N 1.622 121.693 120.300 -0.382 0.000 2.334 270 Y HA 0.395 4.945 4.550 -0.000 0.000 0.328 270 Y C 0.315 175.939 175.900 -0.460 0.000 1.130 270 Y CA 0.279 58.216 58.100 -0.271 0.000 1.163 270 Y CB 1.171 39.547 38.460 -0.139 0.000 1.207 270 Y HN 0.324 nan 8.280 nan 0.000 0.471 271 Y N 0.965 121.384 120.300 0.199 0.000 2.545 271 Y HA 0.274 4.824 4.550 -0.000 0.000 0.348 271 Y C -0.240 175.811 175.900 0.252 0.000 1.002 271 Y CA -1.462 56.740 58.100 0.169 0.000 1.039 271 Y CB 1.441 39.968 38.460 0.111 0.000 1.271 271 Y HN 0.628 nan 8.280 nan 0.000 0.467 272 D N 0.458 121.058 120.400 0.333 0.000 2.511 272 D HA 0.371 5.011 4.640 -0.000 0.000 0.276 272 D C 0.806 177.129 176.300 0.039 0.000 1.220 272 D CA -0.353 53.736 54.000 0.148 0.000 1.077 272 D CB 0.542 41.370 40.800 0.046 0.000 1.126 272 D HN 0.538 nan 8.370 nan 0.000 0.583 273 A N -1.083 121.488 122.820 -0.415 0.000 2.167 273 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 273 A C 1.558 179.020 177.584 -0.204 0.000 1.151 273 A CA 0.630 52.411 52.037 -0.426 0.000 0.735 273 A CB -0.675 17.711 19.000 -1.023 0.000 0.802 273 A HN 0.605 nan 8.150 nan 0.000 0.467 274 E N -1.252 118.812 120.200 -0.228 0.000 2.479 274 E HA 0.255 4.605 4.350 -0.000 0.000 0.193 274 E C 1.074 177.458 176.600 -0.361 0.000 1.049 274 E CA 0.208 56.417 56.400 -0.318 0.000 0.870 274 E CB -0.006 29.419 29.700 -0.458 0.000 0.944 274 E HN 0.667 nan 8.360 nan 0.000 0.492 275 G N 2.061 110.770 108.800 -0.152 0.000 2.148 275 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 275 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 275 G C -0.005 174.948 174.900 0.087 0.000 0.981 275 G CA -0.014 45.048 45.100 -0.064 0.000 0.670 275 G HN 0.342 nan 8.290 nan 0.000 0.528 276 H N 0.644 119.849 119.070 0.225 0.000 2.815 276 H HA 0.555 5.110 4.556 -0.000 0.000 0.350 276 H C 0.996 176.465 175.328 0.234 0.000 1.080 276 H CA 0.565 56.742 56.048 0.216 0.000 1.433 276 H CB 0.993 30.909 29.762 0.257 0.000 1.432 276 H HN 0.577 nan 8.280 nan 0.000 0.592 280 D N 1.038 121.331 120.400 -0.178 0.000 2.339 280 D HA 0.258 4.897 4.640 -0.000 0.000 0.217 280 D C 0.439 176.592 176.300 -0.245 0.000 1.050 280 D CA 0.530 54.417 54.000 -0.187 0.000 0.856 280 D CB 0.769 41.465 40.800 -0.174 0.000 0.922 280 D HN 0.079 nan 8.370 nan 0.000 0.518 281 V N 2.763 122.518 119.914 -0.265 0.000 2.432 281 V HA 0.332 4.452 4.120 -0.000 0.000 0.271 281 V C 0.451 176.445 176.094 -0.165 0.000 1.046 281 V CA -0.131 62.010 62.300 -0.265 0.000 0.945 281 V CB 0.448 32.154 31.823 -0.195 0.000 0.992 281 V HN 0.204 nan 8.190 nan 0.000 0.471 282 R N 3.233 123.656 120.500 -0.128 0.000 2.728 282 R HA 0.600 4.939 4.340 -0.000 0.000 0.274 282 R C -0.072 176.184 176.300 -0.072 0.000 1.032 282 R CA -0.700 55.333 56.100 -0.112 0.000 0.866 282 R CB 0.890 31.121 30.300 -0.115 0.000 1.263 282 R HN 0.691 nan 8.270 nan 0.000 0.475 283 G N 1.461 110.218 108.800 -0.072 0.000 2.664 283 G HA2 0.211 4.171 3.960 -0.000 0.000 0.242 283 G HA3 0.211 4.171 3.960 -0.000 0.000 0.242 283 G C -0.618 174.257 174.900 -0.041 0.000 1.225 283 G CA -0.448 44.625 45.100 -0.046 0.000 0.849 283 G HN 0.510 nan 8.290 nan 0.000 0.581 284 K N 0.006 120.389 120.400 -0.029 0.000 2.436 284 K HA 0.139 4.459 4.320 -0.000 0.000 0.275 284 K C 0.608 177.189 176.600 -0.032 0.000 0.999 284 K CA -0.096 56.175 56.287 -0.027 0.000 0.980 284 K CB 0.713 33.201 32.500 -0.019 0.000 0.919 284 K HN 0.608 nan 8.250 nan 0.000 0.484 285 E N 1.442 121.623 120.200 -0.032 0.000 2.529 285 E HA 0.059 4.409 4.350 -0.000 0.000 0.259 285 E C 0.747 177.330 176.600 -0.027 0.000 0.966 285 E CA 1.722 58.103 56.400 -0.031 0.000 0.937 285 E CB -0.083 29.600 29.700 -0.029 0.000 0.923 285 E HN 0.658 nan 8.360 nan 0.000 0.468 286 G N 2.973 111.758 108.800 -0.025 0.000 2.179 286 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 286 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 286 G C 0.344 175.217 174.900 -0.045 0.000 0.977 286 G CA 0.672 45.755 45.100 -0.028 0.000 0.641 286 G HN 1.038 nan 8.290 nan 0.000 0.533 287 T N -1.864 112.659 114.554 -0.052 0.000 2.952 287 T HA 0.810 5.160 4.350 -0.000 0.000 0.286 287 T C -0.600 174.007 174.700 -0.155 0.000 1.024 287 T CA -0.991 61.059 62.100 -0.084 0.000 1.029 287 T CB 2.586 71.420 68.868 -0.057 0.000 1.094 287 T HN 0.481 nan 8.240 nan 0.000 0.515 288 L N 2.269 123.330 121.223 -0.270 0.000 2.362 288 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 288 L C -0.577 175.994 176.870 -0.499 0.000 0.998 288 L CA -0.805 53.647 54.840 -0.647 0.000 0.820 288 L CB 0.638 42.110 42.059 -0.979 0.000 1.270 288 L HN 0.816 nan 8.230 nan 0.000 0.415 289 F N 0.607 120.567 119.950 0.017 0.000 3.074 289 F HA -0.211 4.316 4.527 -0.000 0.000 0.287 289 F C 0.663 176.438 175.800 -0.041 0.000 0.932 289 F CA 0.090 58.068 58.000 -0.037 0.000 0.995 289 F CB -2.048 36.954 39.000 0.003 0.000 0.966 289 F HN 0.597 nan 8.300 nan 0.000 0.721 290 D N 1.256 121.685 120.400 0.049 0.000 2.455 290 D HA 0.121 4.760 4.640 -0.000 0.000 0.234 290 D C 1.132 177.444 176.300 0.020 0.000 1.224 290 D CA 0.185 54.200 54.000 0.026 0.000 0.999 290 D CB 0.366 41.163 40.800 -0.006 0.000 1.072 290 D HN 0.203 nan 8.370 nan 0.000 0.514 291 D N 2.481 122.905 120.400 0.039 0.000 2.183 291 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 291 D C 1.758 178.081 176.300 0.038 0.000 0.969 291 D CA 0.578 54.598 54.000 0.033 0.000 0.842 291 D CB 0.248 41.077 40.800 0.047 0.000 0.957 291 D HN 0.267 nan 8.370 nan 0.000 0.484 292 R N 0.255 120.773 120.500 0.030 0.000 2.096 292 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 292 R C 2.245 178.561 176.300 0.026 0.000 1.127 292 R CA 0.825 56.938 56.100 0.020 0.000 0.968 292 R CB -0.440 29.867 30.300 0.012 0.000 0.861 292 R HN -0.025 nan 8.270 nan 0.000 0.440 293 S N -0.055 115.667 115.700 0.037 0.000 2.428 293 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 293 S C 1.705 176.392 174.600 0.144 0.000 1.014 293 S CA 1.149 59.389 58.200 0.066 0.000 0.957 293 S CB -0.085 63.138 63.200 0.038 0.000 0.784 293 S HN 0.520 nan 8.310 nan 0.000 0.499 294 I N 0.142 120.784 120.570 0.120 0.000 3.526 294 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 294 I C 2.014 178.329 176.117 0.329 0.000 1.229 294 I CA 0.362 61.792 61.300 0.217 0.000 1.408 294 I CB -0.455 37.535 38.000 -0.017 0.000 1.127 294 I HN 0.167 nan 8.210 nan 0.000 0.439 295 E N 2.602 122.912 120.200 0.183 0.000 2.333 295 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 295 E C -0.892 175.683 176.600 -0.042 0.000 1.007 295 E CA 0.542 57.025 56.400 0.138 0.000 0.845 295 E CB -1.384 28.359 29.700 0.071 0.000 0.766 295 E HN 0.419 nan 8.360 nan 0.000 0.507 296 P HA -0.010 nan 4.420 nan 0.000 0.242 296 P C -0.844 176.089 177.300 -0.611 0.000 1.197 296 P CA 0.840 63.625 63.100 -0.525 0.000 0.765 296 P CB -0.143 31.034 31.700 -0.872 0.000 0.936 297 Y N -0.491 119.829 120.300 0.033 0.000 2.509 297 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 297 Y C 1.180 177.055 175.900 -0.042 0.000 1.038 297 Y CA -0.734 57.394 58.100 0.047 0.000 1.089 297 Y CB 1.293 39.805 38.460 0.088 0.000 1.241 297 Y HN -0.055 nan 8.280 nan 0.000 0.468 298 G N -0.116 108.748 108.800 0.107 0.000 2.730 298 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 298 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 298 G C -1.800 172.957 174.900 -0.238 0.000 1.343 298 G CA -0.988 44.046 45.100 -0.111 0.000 0.826 298 G HN 0.641 nan 8.290 nan 0.000 0.582 299 V N 1.933 121.672 119.914 -0.293 0.000 2.348 299 V HA 0.408 4.528 4.120 -0.000 0.000 0.270 299 V C 0.923 176.838 176.094 -0.298 0.000 1.037 299 V CA -0.061 62.031 62.300 -0.347 0.000 0.872 299 V CB 1.295 32.831 31.823 -0.478 0.000 1.002 299 V HN 0.824 nan 8.190 nan 0.000 0.464 300 K N 6.025 126.251 120.400 -0.289 0.000 2.312 300 K HA 0.469 4.788 4.320 -0.000 0.000 0.287 300 K C -0.535 175.915 176.600 -0.250 0.000 1.062 300 K CA -0.408 55.706 56.287 -0.288 0.000 0.934 300 K CB 0.510 32.851 32.500 -0.265 0.000 1.027 300 K HN 0.591 nan 8.250 nan 0.000 0.478 304 N N 0.505 119.285 118.700 0.132 0.000 2.513 304 N HA 0.650 5.390 4.740 -0.000 0.000 0.268 304 N C -0.582 175.002 175.510 0.122 0.000 1.180 304 N CA 0.272 53.383 53.050 0.101 0.000 0.948 304 N CB 0.575 39.081 38.487 0.033 0.000 1.083 304 N HN 0.653 nan 8.380 nan 0.000 0.455 305 F N -1.904 118.008 119.950 -0.063 0.000 2.713 305 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 305 F C -0.790 174.923 175.800 -0.145 0.000 1.141 305 F CA -1.074 56.807 58.000 -0.198 0.000 0.939 305 F CB 1.398 40.172 39.000 -0.377 0.000 1.325 305 F HN 0.238 nan 8.300 nan 0.000 0.453 306 S N 1.537 117.202 115.700 -0.058 0.000 2.689 306 S HA 0.595 5.064 4.470 -0.000 0.000 0.274 306 S C -1.770 172.861 174.600 0.052 0.000 1.176 306 S CA -0.441 57.734 58.200 -0.042 0.000 1.014 306 S CB 0.316 63.491 63.200 -0.042 0.000 1.071 306 S HN 0.573 nan 8.310 nan 0.000 0.478 307 F N 4.617 124.715 119.950 0.247 0.000 2.471 307 F HA 0.378 4.905 4.527 -0.000 0.000 0.365 307 F C 1.607 177.462 175.800 0.092 0.000 1.095 307 F CA 0.072 58.173 58.000 0.169 0.000 1.174 307 F CB 0.261 39.383 39.000 0.203 0.000 1.105 307 F HN 0.710 nan 8.300 nan 0.000 0.535 308 N N 2.629 121.469 118.700 0.234 0.000 2.714 308 N HA -0.321 4.419 4.740 -0.000 0.000 0.250 308 N C 0.482 176.047 175.510 0.092 0.000 1.117 308 N CA 1.135 54.265 53.050 0.134 0.000 0.719 308 N CB -1.244 37.314 38.487 0.118 0.000 1.081 308 N HN 0.809 nan 8.380 nan 0.000 0.557 309 N N -0.995 117.754 118.700 0.081 0.000 2.708 309 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 309 N C -1.163 174.380 175.510 0.056 0.000 1.123 309 N CA 1.717 54.797 53.050 0.050 0.000 0.739 309 N CB -0.565 37.942 38.487 0.032 0.000 1.113 309 N HN 0.535 nan 8.380 nan 0.000 0.561 310 K N 0.716 121.168 120.400 0.086 0.000 2.293 310 K HA 0.325 4.645 4.320 -0.000 0.000 0.267 310 K C 0.637 177.292 176.600 0.091 0.000 1.010 310 K CA -0.723 55.609 56.287 0.075 0.000 0.875 310 K CB 0.813 33.355 32.500 0.069 0.000 1.106 310 K HN 0.188 nan 8.250 nan 0.000 0.450 311 N N 1.098 119.838 118.700 0.067 0.000 1.175 311 N HA -0.295 4.445 4.740 -0.000 0.000 0.114 311 N C 0.481 176.030 175.510 0.065 0.000 0.804 311 N CA 1.841 54.942 53.050 0.084 0.000 0.858 311 N CB -1.168 37.380 38.487 0.102 0.000 1.032 311 N HN 0.949 nan 8.380 nan 0.000 0.617 312 G N -2.225 106.603 108.800 0.048 0.000 2.434 312 G HA2 0.211 4.171 3.960 -0.000 0.000 0.671 312 G HA3 0.211 4.171 3.960 -0.000 0.000 0.671 312 G C -2.001 172.842 174.900 -0.096 0.000 1.280 312 G CA -0.183 44.739 45.100 -0.296 0.000 0.975 312 G HN 0.583 nan 8.290 nan 0.000 0.510 313 Y N -1.283 118.612 120.300 -0.675 0.000 2.485 313 Y HA 0.747 5.296 4.550 -0.000 0.000 0.345 313 Y C 0.428 176.173 175.900 -0.259 0.000 0.998 313 Y CA -1.664 56.226 58.100 -0.350 0.000 1.059 313 Y CB 2.213 40.559 38.460 -0.190 0.000 1.234 313 Y HN 0.545 nan 8.280 nan 0.000 0.461 314 V N 1.259 121.167 119.914 -0.010 0.000 2.588 314 V HA 0.315 4.434 4.120 -0.000 0.000 0.304 314 V C -0.011 176.090 176.094 0.011 0.000 1.042 314 V CA -1.244 61.056 62.300 -0.001 0.000 0.877 314 V CB 1.697 33.520 31.823 0.001 0.000 0.996 314 V HN 0.905 nan 8.190 nan 0.000 0.425 315 S N 4.220 119.961 115.700 0.069 0.000 3.550 315 S HA -0.106 4.364 4.470 -0.000 0.000 0.372 315 S C -1.943 172.753 174.600 0.160 0.000 0.966 315 S CA 0.301 58.590 58.200 0.149 0.000 1.229 315 S CB -1.127 62.150 63.200 0.129 0.000 0.917 315 S HN 0.748 nan 8.310 nan 0.000 0.496 316 P HA 0.487 nan 4.420 nan 0.000 0.271 316 P C 0.690 177.912 177.300 -0.131 0.000 1.220 316 P CA 0.515 63.618 63.100 0.005 0.000 0.768 316 P CB 1.249 32.966 31.700 0.028 0.000 0.848 317 G N 1.412 110.073 108.800 -0.231 0.000 2.335 317 G HA2 0.201 4.161 3.960 -0.000 0.000 0.291 317 G HA3 0.201 4.161 3.960 -0.000 0.000 0.291 317 G C -1.128 173.531 174.900 -0.401 0.000 1.261 317 G CA -0.610 44.230 45.100 -0.434 0.000 0.871 317 G HN 0.622 nan 8.290 nan 0.000 0.491 318 H N 0.681 119.505 119.070 -0.410 0.000 2.387 318 H HA -0.172 4.383 4.556 -0.000 0.000 0.315 318 H C 0.774 176.022 175.328 -0.135 0.000 0.955 318 H CA 0.829 56.789 56.048 -0.145 0.000 1.046 318 H CB -0.941 28.868 29.762 0.079 0.000 1.615 318 H HN 0.737 nan 8.280 nan 0.000 0.346 319 N N 1.378 120.033 118.700 -0.075 0.000 2.476 319 N HA 0.391 5.131 4.740 -0.000 0.000 0.275 319 N C -0.266 175.105 175.510 -0.232 0.000 1.190 319 N CA -0.087 52.907 53.050 -0.093 0.000 0.977 319 N CB 1.941 40.315 38.487 -0.188 0.000 1.200 319 N HN 0.367 nan 8.380 nan 0.000 0.515 320 S N -0.998 114.455 115.700 -0.411 0.000 2.806 320 S HA 0.929 5.399 4.470 -0.000 0.000 0.315 320 S C -0.816 173.319 174.600 -0.775 0.000 1.127 320 S CA -0.857 56.666 58.200 -1.127 0.000 0.918 320 S CB 1.431 64.115 63.200 -0.861 0.000 1.240 320 S HN 1.083 nan 8.310 nan 0.000 0.552 321 A N 0.008 122.379 122.820 -0.748 0.000 2.604 321 A HA 0.779 5.098 4.320 -0.000 0.000 0.295 321 A C -1.895 175.858 177.584 0.282 0.000 1.067 321 A CA -0.605 51.348 52.037 -0.141 0.000 0.683 321 A CB 1.173 20.016 19.000 -0.260 0.000 1.281 321 A HN 1.118 nan 8.150 nan 0.000 0.407 322 F N 1.000 121.080 119.950 0.217 0.000 2.561 322 F HA 0.639 5.166 4.527 -0.000 0.000 0.313 322 F C -1.550 174.478 175.800 0.380 0.000 1.126 322 F CA -0.616 57.588 58.000 0.341 0.000 0.918 322 F CB 1.698 40.896 39.000 0.330 0.000 1.199 322 F HN 0.683 nan 8.300 nan 0.000 0.444 323 Y N 5.930 126.049 120.300 -0.302 0.000 2.331 323 Y HA 0.389 4.939 4.550 -0.000 0.000 0.338 323 Y C -0.872 174.763 175.900 -0.442 0.000 0.976 323 Y CA -0.769 57.197 58.100 -0.222 0.000 1.137 323 Y CB 0.837 39.216 38.460 -0.135 0.000 1.172 323 Y HN 0.574 nan 8.280 nan 0.000 0.478 324 D N 5.578 125.540 120.400 -0.731 0.000 2.396 324 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 324 D C 0.477 176.365 176.300 -0.687 0.000 1.121 324 D CA 0.107 53.887 54.000 -0.367 0.000 0.853 324 D CB 0.981 41.901 40.800 0.199 0.000 1.043 324 D HN 0.876 nan 8.370 nan 0.000 0.500 325 E N 2.679 122.620 120.200 -0.431 0.000 2.118 325 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 325 E C 1.523 178.073 176.600 -0.084 0.000 0.992 325 E CA 0.848 57.131 56.400 -0.195 0.000 0.804 325 E CB 0.348 30.068 29.700 0.033 0.000 0.741 325 E HN 0.454 nan 8.360 nan 0.000 0.458 326 K N 0.731 121.111 120.400 -0.034 0.000 2.025 326 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 326 K C 2.244 178.855 176.600 0.019 0.000 1.049 326 K CA 1.698 57.997 56.287 0.021 0.000 0.933 326 K CB 0.039 32.572 32.500 0.055 0.000 0.714 326 K HN 0.096 nan 8.250 nan 0.000 0.438 327 S N -1.625 114.077 115.700 0.004 0.000 2.503 327 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 327 S C 1.395 175.996 174.600 0.002 0.000 1.003 327 S CA 0.479 58.698 58.200 0.032 0.000 0.910 327 S CB 0.542 63.792 63.200 0.084 0.000 0.790 327 S HN 0.560 nan 8.310 nan 0.000 0.514 328 G N 1.447 110.185 108.800 -0.104 0.000 2.184 328 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 328 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 328 G C -0.005 174.888 174.900 -0.011 0.000 0.975 328 G CA 0.424 45.499 45.100 -0.042 0.000 0.642 328 G HN 0.593 nan 8.290 nan 0.000 0.536 329 K N 0.608 120.948 120.400 -0.100 0.000 2.154 329 K HA 0.576 4.896 4.320 -0.000 0.000 0.264 329 K C 0.008 176.474 176.600 -0.223 0.000 1.008 329 K CA 0.009 56.197 56.287 -0.165 0.000 0.937 329 K CB 1.100 33.446 32.500 -0.258 0.000 1.002 329 K HN 0.154 nan 8.250 nan 0.000 0.469 330 S N 0.898 116.439 115.700 -0.265 0.000 2.566 330 S HA 0.572 5.042 4.470 -0.000 0.000 0.298 330 S C -1.396 172.935 174.600 -0.449 0.000 1.083 330 S CA -0.755 57.373 58.200 -0.121 0.000 0.978 330 S CB 0.667 63.964 63.200 0.161 0.000 1.073 330 S HN 0.381 nan 8.310 nan 0.000 0.491 331 Y N 0.614 120.993 120.300 0.131 0.000 2.492 331 Y HA 0.579 5.129 4.550 -0.000 0.000 0.346 331 Y C -0.747 175.195 175.900 0.070 0.000 0.997 331 Y CA -0.922 57.220 58.100 0.069 0.000 1.025 331 Y CB 1.236 39.695 38.460 -0.002 0.000 1.263 331 Y HN 0.472 nan 8.280 nan 0.000 0.454 332 L N 4.318 125.687 121.223 0.244 0.000 2.272 332 L HA 0.671 5.011 4.340 -0.000 0.000 0.289 332 L C -1.395 175.656 176.870 0.301 0.000 1.032 332 L CA -0.359 54.572 54.840 0.152 0.000 0.810 332 L CB 0.450 42.580 42.059 0.118 0.000 1.205 332 L HN 0.495 nan 8.230 nan 0.000 0.422 333 I N 6.723 127.390 120.570 0.162 0.000 2.406 333 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 333 I C -0.596 175.588 176.117 0.112 0.000 0.999 333 I CA -0.161 61.191 61.300 0.087 0.000 1.124 333 I CB 1.311 39.304 38.000 -0.011 0.000 1.289 333 I HN 0.522 nan 8.210 nan 0.000 0.441 334 F N 3.099 122.969 119.950 -0.133 0.000 2.711 334 F HA 0.735 5.261 4.527 -0.000 0.000 0.313 334 F C -0.733 174.949 175.800 -0.196 0.000 1.141 334 F CA -1.230 56.647 58.000 -0.204 0.000 0.941 334 F CB 0.847 39.697 39.000 -0.250 0.000 1.349 334 F HN 0.546 nan 8.300 nan 0.000 0.464 335 H N -1.323 117.709 119.070 -0.063 0.000 2.544 335 H HA 0.835 5.391 4.556 -0.000 0.000 0.342 335 H C -0.993 174.262 175.328 -0.122 0.000 1.185 335 H CA -0.732 55.196 56.048 -0.199 0.000 1.264 335 H CB 1.821 31.430 29.762 -0.256 0.000 1.607 335 H HN 0.919 nan 8.280 nan 0.000 0.550 336 T N 0.367 114.888 114.554 -0.054 0.000 2.889 336 T HA 0.472 4.822 4.350 -0.000 0.000 0.315 336 T C -0.671 173.721 174.700 -0.514 0.000 1.291 336 T CA -0.909 61.036 62.100 -0.258 0.000 1.028 336 T CB 1.133 69.640 68.868 -0.602 0.000 1.235 336 T HN 0.767 nan 8.240 nan 0.000 0.491 337 R N 1.129 121.377 120.500 -0.419 0.000 2.527 337 R HA 0.837 5.177 4.340 -0.000 0.000 0.243 337 R C -0.997 174.855 176.300 -0.747 0.000 1.206 337 R CA -0.487 55.332 56.100 -0.468 0.000 1.134 337 R CB 0.721 30.970 30.300 -0.084 0.000 1.347 337 R HN 0.484 nan 8.270 nan 0.000 0.580 338 F N -0.570 119.425 119.950 0.076 0.000 2.591 338 F HA 0.356 4.883 4.527 -0.000 0.000 0.309 338 F C -2.190 173.633 175.800 0.039 0.000 1.098 338 F CA -2.690 55.354 58.000 0.072 0.000 0.937 338 F CB 1.623 40.666 39.000 0.072 0.000 1.250 338 F HN 0.207 nan 8.300 nan 0.000 0.447 339 P HA 0.151 nan 4.420 nan 0.000 0.261 339 P C 0.724 178.089 177.300 0.108 0.000 1.183 339 P CA 1.305 64.467 63.100 0.103 0.000 0.761 339 P CB 0.456 32.191 31.700 0.058 0.000 0.785 340 G N 3.466 112.313 108.800 0.078 0.000 2.179 340 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 340 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 340 G C 0.883 175.825 174.900 0.070 0.000 0.977 340 G CA -0.119 45.017 45.100 0.061 0.000 0.641 340 G HN 0.556 nan 8.290 nan 0.000 0.533 341 R N 0.432 120.999 120.500 0.112 0.000 2.507 341 R HA 0.441 4.780 4.340 -0.000 0.000 0.298 341 R C 1.857 178.223 176.300 0.109 0.000 0.999 341 R CA 0.640 56.811 56.100 0.118 0.000 1.082 341 R CB 0.129 30.539 30.300 0.184 0.000 1.246 341 R HN 1.142 nan 8.270 nan 0.000 0.553 342 G N 1.788 110.637 108.800 0.081 0.000 2.591 342 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.298 342 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.298 342 G C 0.453 175.396 174.900 0.071 0.000 1.195 342 G CA 0.195 45.331 45.100 0.060 0.000 0.989 342 G HN 0.348 nan 8.290 nan 0.000 0.551 343 E N 2.259 122.498 120.200 0.064 0.000 2.463 343 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 343 E C 0.757 177.441 176.600 0.139 0.000 1.041 343 E CA 0.123 56.569 56.400 0.077 0.000 0.879 343 E CB 0.118 29.842 29.700 0.040 0.000 0.997 343 E HN 0.670 nan 8.360 nan 0.000 0.478 344 E N 1.162 121.441 120.200 0.132 0.000 2.452 344 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 344 E C -0.131 176.608 176.600 0.231 0.000 0.987 344 E CA 0.525 57.005 56.400 0.132 0.000 0.926 344 E CB 0.218 30.004 29.700 0.143 0.000 0.934 344 E HN 0.264 nan 8.360 nan 0.000 0.452 345 H N 0.114 119.265 119.070 0.136 0.000 2.895 345 H HA 0.605 5.161 4.556 -0.000 0.000 0.373 345 H C -0.903 174.507 175.328 0.137 0.000 1.174 345 H CA -1.038 55.059 56.048 0.081 0.000 1.144 345 H CB 1.452 31.199 29.762 -0.025 0.000 1.793 345 H HN 0.346 nan 8.280 nan 0.000 0.551 346 E N 0.803 121.128 120.200 0.208 0.000 2.429 346 E HA 0.430 4.780 4.350 -0.000 0.000 0.276 346 E C -1.008 175.587 176.600 -0.007 0.000 0.953 346 E CA -1.403 55.066 56.400 0.114 0.000 0.787 346 E CB 3.268 33.095 29.700 0.211 0.000 1.307 346 E HN 0.350 nan 8.360 nan 0.000 0.458 347 V N 2.153 121.981 119.914 -0.143 0.000 2.614 347 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 347 V C 0.086 175.969 176.094 -0.351 0.000 1.049 347 V CA -0.082 62.021 62.300 -0.328 0.000 1.038 347 V CB 0.560 32.036 31.823 -0.578 0.000 0.980 347 V HN 0.472 nan 8.190 nan 0.000 0.481 348 R N 2.800 122.949 120.500 -0.585 0.000 2.807 348 R HA 0.737 5.077 4.340 -0.000 0.000 0.276 348 R C -1.490 174.525 176.300 -0.474 0.000 0.979 348 R CA -0.730 55.058 56.100 -0.520 0.000 0.928 348 R CB 2.261 32.138 30.300 -0.706 0.000 1.191 348 R HN 0.447 nan 8.270 nan 0.000 0.471 349 V N 3.128 123.068 119.914 0.044 0.000 2.483 349 V HA 0.422 4.542 4.120 -0.000 0.000 0.297 349 V C -0.399 176.006 176.094 0.519 0.000 1.027 349 V CA -0.709 61.745 62.300 0.257 0.000 0.855 349 V CB 1.841 33.824 31.823 0.266 0.000 0.995 349 V HN 0.633 nan 8.190 nan 0.000 0.424 350 H N 3.062 122.382 119.070 0.416 0.000 2.538 350 H HA 0.380 4.935 4.556 -0.000 0.000 0.353 350 H C -0.442 175.058 175.328 0.287 0.000 1.109 350 H CA -0.663 55.619 56.048 0.390 0.000 1.192 350 H CB 2.509 32.506 29.762 0.393 0.000 1.555 350 H HN 0.668 nan 8.280 nan 0.000 0.518 351 Q N 2.683 122.669 119.800 0.309 0.000 2.330 351 Q HA 0.152 4.492 4.340 -0.000 0.000 0.279 351 Q C -0.991 175.045 176.000 0.059 0.000 1.024 351 Q CA -0.167 55.680 55.803 0.074 0.000 0.900 351 Q CB 0.571 29.346 28.738 0.063 0.000 1.221 351 Q HN 0.462 nan 8.270 nan 0.000 0.396 352 L N 5.354 126.561 121.223 -0.026 0.000 2.295 352 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 352 L C -0.403 176.458 176.870 -0.015 0.000 1.035 352 L CA -0.465 54.381 54.840 0.009 0.000 0.806 352 L CB 0.915 42.992 42.059 0.029 0.000 1.214 352 L HN 0.615 nan 8.230 nan 0.000 0.426 356 K N -1.144 119.289 120.400 0.055 0.000 2.280 356 K HA -0.071 4.248 4.320 -0.000 0.000 0.202 356 K C 0.361 176.991 176.600 0.050 0.000 1.047 356 K CA 1.279 57.595 56.287 0.047 0.000 0.942 356 K CB -0.199 32.330 32.500 0.047 0.000 0.739 356 K HN 0.511 nan 8.250 nan 0.000 0.457 357 Q N 0.283 120.133 119.800 0.083 0.000 2.360 357 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 357 Q C 0.779 176.782 176.000 0.004 0.000 0.915 357 Q CA 0.803 56.668 55.803 0.102 0.000 0.943 357 Q CB 0.886 29.762 28.738 0.229 0.000 1.064 357 Q HN 0.658 nan 8.270 nan 0.000 0.511 358 G N 0.734 109.512 108.800 -0.037 0.000 2.149 358 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.235 358 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.235 358 G C -0.785 173.904 174.900 -0.352 0.000 1.018 358 G CA -0.139 44.863 45.100 -0.163 0.000 0.728 358 G HN 0.269 nan 8.290 nan 0.000 0.508 359 W N 0.703 121.973 121.300 -0.050 0.000 2.573 359 W HA 0.585 5.245 4.660 -0.000 0.000 0.326 359 W C -1.815 174.619 176.519 -0.142 0.000 1.049 359 W CA -2.478 54.825 57.345 -0.070 0.000 1.220 359 W CB 1.758 31.182 29.460 -0.061 0.000 1.373 359 W HN -0.005 nan 8.180 nan 0.000 0.507 360 P HA 0.207 nan 4.420 nan 0.000 0.279 360 P C -0.813 176.523 177.300 0.060 0.000 1.239 360 P CA -0.100 62.962 63.100 -0.064 0.000 0.789 360 P CB 1.450 33.050 31.700 -0.167 0.000 0.933 361 V N 1.189 121.136 119.914 0.055 0.000 2.628 361 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 361 V C -0.281 175.859 176.094 0.076 0.000 1.045 361 V CA -1.032 61.322 62.300 0.091 0.000 0.905 361 V CB 1.885 33.765 31.823 0.096 0.000 0.997 361 V HN 0.210 nan 8.190 nan 0.000 0.436 362 V N 4.034 124.020 119.914 0.119 0.000 2.461 362 V HA 0.638 4.758 4.120 -0.000 0.000 0.275 362 V C 1.138 177.142 176.094 -0.150 0.000 1.047 362 V CA 0.174 62.518 62.300 0.073 0.000 0.955 362 V CB 0.906 32.831 31.823 0.170 0.000 0.988 362 V HN 1.352 nan 8.190 nan 0.000 0.471 363 A N 7.144 129.898 122.820 -0.110 0.000 2.540 363 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 363 A C -1.277 175.977 177.584 -0.550 0.000 1.061 363 A CA -0.676 51.213 52.037 -0.246 0.000 0.758 363 A CB -0.068 18.904 19.000 -0.047 0.000 0.991 363 A HN 0.733 nan 8.150 nan 0.000 0.502 364 P HA -0.056 nan 4.420 nan 0.000 0.221 364 P C 0.147 177.010 177.300 -0.729 0.000 1.150 364 P CA 1.276 63.487 63.100 -1.481 0.000 0.800 364 P CB 0.098 31.147 31.700 -1.086 0.000 0.787 365 H N -0.818 118.113 119.070 -0.232 0.000 2.533 365 H HA 0.261 4.817 4.556 -0.000 0.000 0.343 365 H C 0.757 175.795 175.328 -0.484 0.000 1.160 365 H CA -0.885 55.061 56.048 -0.171 0.000 1.218 365 H CB 1.066 30.761 29.762 -0.111 0.000 1.566 365 H HN 0.026 nan 8.280 nan 0.000 0.522 366 R N 0.900 121.201 120.500 -0.331 0.000 2.734 366 R HA -0.012 4.328 4.340 -0.000 0.000 0.266 366 R C -0.572 175.774 176.300 0.076 0.000 1.044 366 R CA -0.349 55.536 56.100 -0.357 0.000 1.128 366 R CB 0.172 30.447 30.300 -0.042 0.000 1.010 366 R HN 0.522 nan 8.270 nan 0.000 0.461 367 Y N 1.181 121.538 120.300 0.095 0.000 2.544 367 Y HA 0.202 4.752 4.550 -0.000 0.000 0.330 367 Y C 0.083 176.156 175.900 0.288 0.000 1.136 367 Y CA 0.434 58.658 58.100 0.208 0.000 1.417 367 Y CB 0.757 39.372 38.460 0.257 0.000 1.229 367 Y HN 0.779 nan 8.280 nan 0.000 0.532 368 A N 4.089 126.679 122.820 -0.384 0.000 2.605 368 A HA 0.494 4.814 4.320 -0.000 0.000 0.292 368 A C 1.195 178.388 177.584 -0.652 0.000 1.055 368 A CA 0.189 51.988 52.037 -0.397 0.000 0.969 368 A CB -0.713 18.247 19.000 -0.067 0.000 1.236 368 A HN 1.678 nan 8.150 nan 0.000 0.534 369 G N 0.435 108.480 108.800 -1.258 0.000 2.175 369 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 369 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 369 G C 0.076 174.878 174.900 -0.162 0.000 0.982 369 G CA 0.199 44.921 45.100 -0.629 0.000 0.641 369 G HN 0.964 nan 8.290 nan 0.000 0.527 370 E N 1.116 121.257 120.200 -0.098 0.000 2.392 370 E HA 0.486 4.836 4.350 -0.000 0.000 0.259 370 E C 0.243 176.952 176.600 0.183 0.000 1.108 370 E CA 0.305 56.746 56.400 0.069 0.000 0.916 370 E CB 0.859 30.612 29.700 0.088 0.000 0.989 370 E HN 0.734 nan 8.360 nan 0.000 0.432 371 K N 1.514 121.989 120.400 0.126 0.000 2.482 371 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 371 K C -0.315 176.337 176.600 0.087 0.000 0.969 371 K CA -1.013 55.348 56.287 0.124 0.000 0.842 371 K CB 1.097 33.663 32.500 0.111 0.000 1.359 371 K HN 0.389 nan 8.250 nan 0.000 0.441 372 L N 1.762 123.033 121.223 0.080 0.000 2.485 372 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 372 L C -0.019 176.858 176.870 0.012 0.000 1.207 372 L CA 0.645 55.519 54.840 0.057 0.000 0.855 372 L CB 0.304 42.407 42.059 0.073 0.000 1.114 372 L HN 0.717 nan 8.230 nan 0.000 0.485 373 E N 1.686 121.855 120.200 -0.052 0.000 2.446 373 E HA 0.314 4.664 4.350 -0.000 0.000 0.276 373 E C -1.308 175.076 176.600 -0.360 0.000 0.969 373 E CA -1.149 55.165 56.400 -0.143 0.000 0.800 373 E CB 1.978 31.640 29.700 -0.062 0.000 1.341 373 E HN 0.308 nan 8.360 nan 0.000 0.460 374 K N 1.680 121.789 120.400 -0.486 0.000 2.339 374 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 374 K C -0.544 175.965 176.600 -0.152 0.000 1.050 374 K CA -0.348 55.647 56.287 -0.487 0.000 0.956 374 K CB 0.490 32.891 32.500 -0.164 0.000 0.990 374 K HN 0.363 nan 8.250 nan 0.000 0.475 375 V N 1.607 121.469 119.914 -0.087 0.000 2.667 375 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 375 V C -0.653 175.420 176.094 -0.035 0.000 1.048 375 V CA -0.881 61.377 62.300 -0.069 0.000 0.928 375 V CB 1.422 33.167 31.823 -0.130 0.000 1.004 375 V HN 0.911 nan 8.190 nan 0.000 0.444 376 K N 2.159 122.534 120.400 -0.041 0.000 2.280 376 K HA 0.543 4.863 4.320 -0.000 0.000 0.234 376 K C 0.635 177.224 176.600 -0.018 0.000 1.028 376 K CA -0.841 55.441 56.287 -0.008 0.000 0.882 376 K CB 2.097 34.600 32.500 0.006 0.000 1.194 376 K HN 0.581 nan 8.250 nan 0.000 0.458 377 K N 0.476 120.894 120.400 0.030 0.000 2.063 377 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 377 K C 1.997 178.643 176.600 0.076 0.000 1.048 377 K CA 2.333 58.672 56.287 0.087 0.000 0.928 377 K CB -0.289 32.266 32.500 0.091 0.000 0.713 377 K HN 0.742 nan 8.250 nan 0.000 0.442 378 S N 0.521 116.244 115.700 0.039 0.000 2.419 378 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 378 S C 1.354 175.951 174.600 -0.005 0.000 1.016 378 S CA 1.399 59.615 58.200 0.028 0.000 0.974 378 S CB -0.221 62.990 63.200 0.018 0.000 0.786 378 S HN 0.269 nan 8.310 nan 0.000 0.492 379 D N 1.568 121.946 120.400 -0.037 0.000 2.144 379 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 379 D C 2.128 178.367 176.300 -0.102 0.000 0.978 379 D CA 1.670 55.627 54.000 -0.072 0.000 0.833 379 D CB -0.172 40.569 40.800 -0.097 0.000 0.961 379 D HN 0.608 nan 8.370 nan 0.000 0.470 380 V N -1.529 118.297 119.914 -0.146 0.000 3.565 380 V HA 0.226 4.346 4.120 -0.000 0.000 0.260 380 V C 1.179 177.242 176.094 -0.053 0.000 1.231 380 V CA -0.271 61.905 62.300 -0.206 0.000 1.100 380 V CB -0.171 31.184 31.823 -0.780 0.000 0.807 380 V HN -0.098 nan 8.190 nan 0.000 0.454 381 I N 2.592 123.163 120.570 0.002 0.000 2.815 381 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 381 I C 1.017 177.158 176.117 0.040 0.000 1.209 381 I CA 1.947 63.277 61.300 0.050 0.000 1.431 381 I CB 0.004 38.087 38.000 0.139 0.000 1.351 381 I HN 0.585 nan 8.210 nan 0.000 0.585 382 G N 4.978 113.815 108.800 0.061 0.000 2.359 382 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.303 382 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.303 382 G C -1.731 173.200 174.900 0.051 0.000 1.293 382 G CA -0.932 44.173 45.100 0.007 0.000 0.964 382 G HN 0.468 nan 8.290 nan 0.000 0.531 383 D N 0.034 120.401 120.400 -0.054 0.000 2.302 383 D HA 0.605 5.245 4.640 -0.000 0.000 0.248 383 D C -0.628 175.605 176.300 -0.112 0.000 1.094 383 D CA 0.773 54.775 54.000 0.003 0.000 0.897 383 D CB 1.094 41.880 40.800 -0.023 0.000 1.200 383 D HN 0.333 nan 8.370 nan 0.000 0.429 384 Y N 0.064 120.373 120.300 0.016 0.000 2.553 384 Y HA 0.167 4.716 4.550 -0.000 0.000 0.347 384 Y C 0.508 176.429 175.900 0.036 0.000 1.019 384 Y CA -1.070 57.044 58.100 0.023 0.000 1.032 384 Y CB 1.690 40.199 38.460 0.081 0.000 1.284 384 Y HN 0.062 nan 8.280 nan 0.000 0.466 385 E N 2.520 122.838 120.200 0.197 0.000 2.259 385 E HA 0.218 4.567 4.350 -0.000 0.000 0.281 385 E C -1.301 175.460 176.600 0.267 0.000 1.037 385 E CA -0.484 56.057 56.400 0.234 0.000 0.854 385 E CB 1.751 31.657 29.700 0.343 0.000 1.051 385 E HN 0.408 nan 8.360 nan 0.000 0.409 386 L N 3.826 125.141 121.223 0.154 0.000 2.313 386 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 386 L C -1.088 175.738 176.870 -0.074 0.000 1.013 386 L CA -0.740 54.132 54.840 0.052 0.000 0.816 386 L CB 1.697 43.777 42.059 0.034 0.000 1.236 386 L HN 0.170 nan 8.230 nan 0.000 0.419 387 V N 5.893 125.685 119.914 -0.203 0.000 2.417 387 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 387 V C -0.020 175.757 176.094 -0.529 0.000 1.024 387 V CA -0.607 61.400 62.300 -0.489 0.000 0.861 387 V CB 1.550 32.832 31.823 -0.903 0.000 0.985 387 V HN 0.661 nan 8.190 nan 0.000 0.436 388 R N 3.616 123.844 120.500 -0.454 0.000 2.239 388 R HA 0.397 4.737 4.340 -0.000 0.000 0.332 388 R C 0.557 176.622 176.300 -0.392 0.000 0.988 388 R CA -0.555 55.333 56.100 -0.355 0.000 0.859 388 R CB 0.658 30.836 30.300 -0.203 0.000 1.148 388 R HN 0.737 nan 8.270 nan 0.000 0.482 389 H N 1.879 120.755 119.070 -0.323 0.000 2.495 389 H HA 0.008 4.563 4.556 -0.000 0.000 0.287 389 H C 1.362 176.570 175.328 -0.200 0.000 1.033 389 H CA 1.209 57.065 56.048 -0.319 0.000 1.307 389 H CB 0.417 29.909 29.762 -0.450 0.000 1.401 389 H HN 0.931 nan 8.280 nan 0.000 0.555 390 G N 1.037 109.806 108.800 -0.052 0.000 2.698 390 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.233 390 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.233 390 G C 0.437 175.300 174.900 -0.062 0.000 1.352 390 G CA 0.144 45.215 45.100 -0.049 0.000 0.879 390 G HN 0.297 nan 8.290 nan 0.000 0.567 391 K N 0.651 121.009 120.400 -0.070 0.000 2.483 391 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 391 K C 0.453 177.005 176.600 -0.082 0.000 1.086 391 K CA 0.710 56.939 56.287 -0.098 0.000 1.052 391 K CB 0.269 32.701 32.500 -0.113 0.000 0.904 391 K HN 0.760 nan 8.250 nan 0.000 0.557 392 D N -0.101 120.267 120.400 -0.054 0.000 2.354 392 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 392 D C 0.301 176.600 176.300 -0.001 0.000 1.138 392 D CA -0.387 53.598 54.000 -0.025 0.000 0.958 392 D CB 1.055 41.843 40.800 -0.019 0.000 1.144 392 D HN -0.099 nan 8.370 nan 0.000 0.458 393 I N 0.471 121.063 120.570 0.037 0.000 2.301 393 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 393 I C 0.159 176.302 176.117 0.043 0.000 1.046 393 I CA -0.204 61.134 61.300 0.064 0.000 1.282 393 I CB 0.752 38.816 38.000 0.107 0.000 1.409 393 I HN 0.265 nan 8.210 nan 0.000 0.484 394 S N 4.283 120.005 115.700 0.036 0.000 2.546 394 S HA 0.616 5.086 4.470 -0.000 0.000 0.272 394 S C 0.388 175.006 174.600 0.031 0.000 1.140 394 S CA -0.342 57.873 58.200 0.025 0.000 0.920 394 S CB 1.780 64.984 63.200 0.007 0.000 1.083 394 S HN 0.649 nan 8.310 nan 0.000 0.476 395 A N 2.907 125.744 122.820 0.028 0.000 2.208 395 A HA 0.250 4.570 4.320 -0.000 0.000 0.209 395 A C 0.288 177.881 177.584 0.016 0.000 1.161 395 A CA 0.245 52.299 52.037 0.027 0.000 0.782 395 A CB -0.432 18.582 19.000 0.023 0.000 0.816 395 A HN 0.784 nan 8.150 nan 0.000 0.477 396 D N 0.269 120.674 120.400 0.008 0.000 2.488 396 D HA 0.206 4.846 4.640 -0.000 0.000 0.238 396 D C -0.073 176.224 176.300 -0.006 0.000 1.138 396 D CA 0.575 54.574 54.000 -0.002 0.000 0.873 396 D CB 0.492 41.286 40.800 -0.010 0.000 1.183 396 D HN 0.311 nan 8.370 nan 0.000 0.458 397 I N 2.814 123.377 120.570 -0.011 0.000 2.337 397 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 397 I C 0.751 176.847 176.117 -0.035 0.000 1.046 397 I CA -0.347 60.940 61.300 -0.022 0.000 1.324 397 I CB 0.441 38.426 38.000 -0.025 0.000 1.409 397 I HN -0.056 nan 8.210 nan 0.000 0.494 398 K N 6.578 126.950 120.400 -0.048 0.000 2.276 398 K HA 0.268 4.588 4.320 -0.000 0.000 0.285 398 K C -0.346 176.198 176.600 -0.095 0.000 1.062 398 K CA -0.641 55.597 56.287 -0.083 0.000 0.918 398 K CB 1.024 33.444 32.500 -0.133 0.000 1.055 398 K HN 0.427 nan 8.250 nan 0.000 0.477 399 E N 1.742 121.896 120.200 -0.078 0.000 2.331 399 E HA 0.035 4.384 4.350 -0.000 0.000 0.272 399 E C 0.026 176.572 176.600 -0.091 0.000 1.036 399 E CA -0.176 56.185 56.400 -0.064 0.000 0.864 399 E CB 1.418 31.100 29.700 -0.031 0.000 1.035 399 E HN 0.649 nan 8.360 nan 0.000 0.408 400 S N 2.782 118.432 115.700 -0.084 0.000 2.585 400 S HA 0.291 4.761 4.470 -0.000 0.000 0.273 400 S C 0.019 174.620 174.600 0.002 0.000 1.339 400 S CA -0.415 57.747 58.200 -0.064 0.000 1.028 400 S CB 1.166 64.390 63.200 0.041 0.000 0.906 400 S HN 0.308 nan 8.310 nan 0.000 0.528 401 K N 1.082 121.488 120.400 0.009 0.000 2.385 401 K HA 0.354 4.674 4.320 -0.000 0.000 0.248 401 K C -0.829 175.803 176.600 0.054 0.000 0.955 401 K CA -0.715 55.586 56.287 0.023 0.000 0.816 401 K CB 1.949 34.449 32.500 -0.000 0.000 1.250 401 K HN 0.701 nan 8.250 nan 0.000 0.434 402 E N 2.715 122.948 120.200 0.055 0.000 2.289 402 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 402 E C -0.107 176.535 176.600 0.071 0.000 1.032 402 E CA -0.232 56.210 56.400 0.070 0.000 0.854 402 E CB 0.738 30.469 29.700 0.053 0.000 1.046 402 E HN 0.408 nan 8.360 nan 0.000 0.409 403 I N -0.920 119.712 120.570 0.103 0.000 3.145 403 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 403 I C -0.767 175.423 176.117 0.121 0.000 1.122 403 I CA -1.368 59.989 61.300 0.095 0.000 0.987 403 I CB 2.272 40.325 38.000 0.088 0.000 1.236 403 I HN 0.292 nan 8.210 nan 0.000 0.453 404 R N 2.995 123.550 120.500 0.091 0.000 2.513 404 R HA 0.595 4.935 4.340 -0.000 0.000 0.301 404 R C -1.736 174.583 176.300 0.032 0.000 0.968 404 R CA -0.706 55.451 56.100 0.095 0.000 0.872 404 R CB 1.765 32.112 30.300 0.078 0.000 1.177 404 R HN 0.784 nan 8.270 nan 0.000 0.444 405 L N 5.220 126.409 121.223 -0.056 0.000 2.312 405 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 405 L C 0.041 176.932 176.870 0.034 0.000 1.091 405 L CA -0.435 54.168 54.840 -0.396 0.000 0.846 405 L CB 0.383 41.765 42.059 -1.129 0.000 1.219 405 L HN 0.582 nan 8.230 nan 0.000 0.439 406 N N 2.387 121.279 118.700 0.320 0.000 2.467 406 N HA -0.017 4.723 4.740 -0.000 0.000 0.262 406 N C 0.767 176.549 175.510 0.453 0.000 1.234 406 N CA -0.220 53.021 53.050 0.318 0.000 0.952 406 N CB 1.430 40.051 38.487 0.224 0.000 1.158 406 N HN 0.579 nan 8.380 nan 0.000 0.463 407 Q N 1.411 121.375 119.800 0.274 0.000 2.234 407 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 407 Q C 1.032 177.106 176.000 0.123 0.000 0.980 407 Q CA 1.520 57.454 55.803 0.220 0.000 0.869 407 Q CB -0.086 28.729 28.738 0.127 0.000 0.912 407 Q HN 0.690 nan 8.270 nan 0.000 0.436 408 N N -1.973 116.790 118.700 0.105 0.000 2.449 408 N HA 0.065 4.805 4.740 -0.000 0.000 0.191 408 N C 0.813 176.292 175.510 -0.053 0.000 1.161 408 N CA 0.400 53.462 53.050 0.020 0.000 0.863 408 N CB 0.454 38.960 38.487 0.031 0.000 0.980 408 N HN 0.285 nan 8.380 nan 0.000 0.458 409 G N 0.486 109.229 108.800 -0.096 0.000 2.157 409 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 409 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 409 G C -0.267 174.564 174.900 -0.115 0.000 0.979 409 G CA -0.051 44.787 45.100 -0.436 0.000 0.650 409 G HN 0.409 nan 8.290 nan 0.000 0.529 410 K N -0.056 120.436 120.400 0.154 0.000 2.123 410 K HA 0.689 5.009 4.320 -0.000 0.000 0.259 410 K C 0.192 176.990 176.600 0.330 0.000 0.960 410 K CA -0.761 55.646 56.287 0.200 0.000 0.872 410 K CB 1.665 34.235 32.500 0.115 0.000 1.079 410 K HN 0.206 nan 8.250 nan 0.000 0.440 411 I N 2.179 122.895 120.570 0.243 0.000 2.353 411 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 411 I C 0.489 176.664 176.117 0.098 0.000 0.992 411 I CA -0.337 61.055 61.300 0.152 0.000 1.268 411 I CB 1.568 39.626 38.000 0.097 0.000 1.387 411 I HN 0.738 nan 8.210 nan 0.000 0.478 412 T N 1.352 115.954 114.554 0.080 0.000 2.888 412 T HA 0.907 5.256 4.350 -0.000 0.000 0.288 412 T C 0.234 174.965 174.700 0.052 0.000 1.063 412 T CA -0.108 62.030 62.100 0.063 0.000 1.010 412 T CB 2.008 70.914 68.868 0.063 0.000 1.214 412 T HN 1.023 nan 8.240 nan 0.000 0.533 413 G N 0.681 109.507 108.800 0.043 0.000 2.709 413 G HA2 0.116 4.076 3.960 -0.000 0.000 0.228 413 G HA3 0.116 4.076 3.960 -0.000 0.000 0.228 413 G C 1.148 176.066 174.900 0.030 0.000 1.215 413 G CA 0.620 45.743 45.100 0.038 0.000 1.003 413 G HN 1.654 nan 8.290 nan 0.000 0.584 414 A N -0.256 122.581 122.820 0.029 0.000 2.019 414 A HA 0.460 4.780 4.320 -0.000 0.000 0.219 414 A C 1.569 179.160 177.584 0.013 0.000 1.164 414 A CA 3.602 55.650 52.037 0.018 0.000 0.644 414 A CB -0.872 18.136 19.000 0.014 0.000 0.805 414 A HN 2.376 nan 8.150 nan 0.000 0.449 415 V N -5.634 114.291 119.914 0.018 0.000 3.078 415 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 415 V C -0.395 175.716 176.094 0.028 0.000 1.138 415 V CA -0.865 61.444 62.300 0.016 0.000 1.007 415 V CB 1.351 33.177 31.823 0.005 0.000 1.045 415 V HN 0.750 nan 8.190 nan 0.000 0.432 416 A N 1.106 123.944 122.820 0.030 0.000 2.317 416 A HA 1.066 5.385 4.320 -0.000 0.000 0.327 416 A C 0.352 177.963 177.584 0.046 0.000 1.178 416 A CA 0.171 52.232 52.037 0.040 0.000 0.817 416 A CB 1.007 20.027 19.000 0.034 0.000 1.189 416 A HN 2.422 nan 8.150 nan 0.000 0.489 417 G N -0.209 108.628 108.800 0.062 0.000 2.428 417 G HA2 0.667 4.627 3.960 -0.000 0.000 0.305 417 G HA3 0.667 4.627 3.960 -0.000 0.000 0.305 417 G C -0.557 174.401 174.900 0.097 0.000 1.260 417 G CA 0.340 45.482 45.100 0.070 0.000 0.853 417 G HN 1.624 nan 8.290 nan 0.000 0.480 418 T N -1.957 112.659 114.554 0.104 0.000 2.901 418 T HA 0.814 5.164 4.350 -0.000 0.000 0.293 418 T C -1.054 173.757 174.700 0.184 0.000 1.084 418 T CA -0.450 61.717 62.100 0.112 0.000 1.008 418 T CB 2.448 71.328 68.868 0.021 0.000 1.170 418 T HN 1.842 nan 8.240 nan 0.000 0.509 419 W N 0.860 122.135 121.300 -0.042 0.000 3.137 419 W HA 0.726 5.385 4.660 -0.000 0.000 0.324 419 W C -2.189 174.313 176.519 -0.028 0.000 1.253 419 W CA -1.169 56.134 57.345 -0.070 0.000 1.183 419 W CB 1.159 30.543 29.460 -0.127 0.000 1.424 419 W HN 1.144 nan 8.180 nan 0.000 0.566 420 K N 1.629 121.994 120.400 -0.057 0.000 2.551 420 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 420 K C -0.949 175.757 176.600 0.176 0.000 0.949 420 K CA -0.806 55.309 56.287 -0.287 0.000 0.849 420 K CB 2.101 34.453 32.500 -0.247 0.000 1.411 420 K HN 0.466 nan 8.250 nan 0.000 0.432 421 N N 1.053 119.873 118.700 0.200 0.000 2.430 421 N HA 0.248 4.988 4.740 -0.000 0.000 0.292 421 N C -0.951 174.667 175.510 0.179 0.000 1.051 421 N CA -0.304 52.973 53.050 0.379 0.000 0.917 421 N CB 1.793 40.553 38.487 0.455 0.000 1.164 421 N HN 0.794 nan 8.380 nan 0.000 0.484 422 T N -2.002 112.662 114.554 0.183 0.000 2.916 422 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 422 T C 0.770 175.554 174.700 0.140 0.000 1.064 422 T CA 0.036 62.206 62.100 0.117 0.000 1.011 422 T CB 1.408 70.321 68.868 0.076 0.000 1.152 422 T HN 0.873 nan 8.240 nan 0.000 0.510 423 G N 1.019 109.884 108.800 0.108 0.000 2.594 423 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.297 423 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.297 423 G C 0.558 175.574 174.900 0.194 0.000 1.273 423 G CA 0.965 46.137 45.100 0.121 0.000 0.974 423 G HN 1.166 nan 8.290 nan 0.000 0.552 424 H N 1.534 120.655 119.070 0.086 0.000 2.363 424 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 424 H C 1.860 177.264 175.328 0.127 0.000 1.074 424 H CA 1.619 57.721 56.048 0.090 0.000 1.354 424 H CB 0.209 30.020 29.762 0.082 0.000 1.397 424 H HN 0.585 nan 8.280 nan 0.000 0.516 425 N N -1.243 117.618 118.700 0.268 0.000 2.194 425 N HA 0.013 4.753 4.740 -0.000 0.000 0.233 425 N C -1.360 174.355 175.510 0.341 0.000 1.392 425 N CA -0.303 52.922 53.050 0.290 0.000 0.790 425 N CB 0.114 38.711 38.487 0.183 0.000 1.291 425 N HN -0.126 nan 8.380 nan 0.000 0.518 426 K N 0.906 121.464 120.400 0.264 0.000 2.144 426 K HA 0.425 4.745 4.320 -0.000 0.000 0.270 426 K C -0.401 176.292 176.600 0.154 0.000 1.005 426 K CA -0.457 55.925 56.287 0.158 0.000 0.932 426 K CB 1.755 34.324 32.500 0.114 0.000 1.021 426 K HN 0.366 nan 8.250 nan 0.000 0.462 427 I N 0.330 120.853 120.570 -0.078 0.000 2.646 427 I HA 0.215 4.385 4.170 -0.000 0.000 0.299 427 I C -0.737 175.342 176.117 -0.063 0.000 1.036 427 I CA -0.631 60.576 61.300 -0.155 0.000 1.074 427 I CB 1.845 39.389 38.000 -0.759 0.000 1.258 427 I HN 0.580 nan 8.210 nan 0.000 0.430 428 E N 6.766 126.972 120.200 0.010 0.000 2.210 428 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 428 E C -1.969 174.655 176.600 0.039 0.000 0.883 428 E CA -0.663 55.751 56.400 0.022 0.000 0.761 428 E CB 1.780 31.497 29.700 0.028 0.000 1.156 428 E HN 0.475 nan 8.360 nan 0.000 0.412 429 L N 3.115 124.371 121.223 0.055 0.000 2.370 429 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 429 L C -0.603 176.361 176.870 0.156 0.000 1.002 429 L CA -0.721 54.163 54.840 0.074 0.000 0.818 429 L CB 1.940 43.969 42.059 -0.050 0.000 1.325 429 L HN 0.359 nan 8.230 nan 0.000 0.418 430 K N 3.522 123.998 120.400 0.127 0.000 2.483 430 K HA 0.772 5.092 4.320 -0.000 0.000 0.256 430 K C -1.383 175.294 176.600 0.128 0.000 0.961 430 K CA -0.287 56.080 56.287 0.133 0.000 0.873 430 K CB 1.721 34.262 32.500 0.070 0.000 1.107 430 K HN 0.457 nan 8.250 nan 0.000 0.432 431 I N 1.349 122.036 120.570 0.194 0.000 2.722 431 I HA 0.135 4.305 4.170 -0.000 0.000 0.295 431 I C -0.491 175.729 176.117 0.173 0.000 1.161 431 I CA -0.709 60.672 61.300 0.134 0.000 1.032 431 I CB 2.247 40.271 38.000 0.040 0.000 1.244 431 I HN 0.584 nan 8.210 nan 0.000 0.421 432 D N 4.281 124.737 120.400 0.094 0.000 2.772 432 D HA -0.186 4.453 4.640 -0.000 0.000 0.233 432 D C 1.056 177.394 176.300 0.063 0.000 1.143 432 D CA 1.706 55.751 54.000 0.076 0.000 0.700 432 D CB -0.931 39.922 40.800 0.089 0.000 1.076 432 D HN 1.201 nan 8.370 nan 0.000 0.430 433 G N -0.683 108.146 108.800 0.049 0.000 2.162 433 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 433 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 433 G C 0.321 175.216 174.900 -0.009 0.000 0.976 433 G CA 1.046 46.156 45.100 0.016 0.000 0.655 433 G HN 0.515 nan 8.290 nan 0.000 0.533 434 K N -0.516 119.888 120.400 0.007 0.000 2.400 434 K HA 0.679 4.999 4.320 -0.000 0.000 0.246 434 K C -0.680 175.851 176.600 -0.115 0.000 0.995 434 K CA -0.630 55.583 56.287 -0.123 0.000 0.840 434 K CB 1.755 34.086 32.500 -0.282 0.000 1.293 434 K HN 0.041 nan 8.250 nan 0.000 0.445 435 T N 1.431 115.837 114.554 -0.247 0.000 2.797 435 T HA 0.438 4.788 4.350 -0.000 0.000 0.279 435 T C -1.325 173.198 174.700 -0.294 0.000 0.991 435 T CA -0.516 61.501 62.100 -0.138 0.000 0.979 435 T CB 0.264 69.081 68.868 -0.085 0.000 0.943 435 T HN 0.262 nan 8.240 nan 0.000 0.444 436 Y N 1.287 121.567 120.300 -0.033 0.000 2.364 436 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 436 Y C 0.291 176.171 175.900 -0.034 0.000 0.975 436 Y CA -1.055 57.025 58.100 -0.033 0.000 1.089 436 Y CB 1.473 39.919 38.460 -0.024 0.000 1.192 436 Y HN 0.534 nan 8.280 nan 0.000 0.454 437 D N 2.016 122.479 120.400 0.105 0.000 2.391 437 D HA 0.602 5.242 4.640 -0.000 0.000 0.245 437 D C -0.067 176.274 176.300 0.069 0.000 1.069 437 D CA -0.053 53.986 54.000 0.064 0.000 0.831 437 D CB 2.324 43.154 40.800 0.051 0.000 1.204 437 D HN 0.843 nan 8.370 nan 0.000 0.503 438 G N 0.156 108.968 108.800 0.020 0.000 2.731 438 G HA2 0.574 4.534 3.960 -0.000 0.000 0.309 438 G HA3 0.574 4.534 3.960 -0.000 0.000 0.309 438 G C -1.521 173.354 174.900 -0.042 0.000 1.273 438 G CA -0.357 44.750 45.100 0.012 0.000 0.798 438 G HN 0.314 nan 8.290 nan 0.000 0.509 439 V N 0.059 119.942 119.914 -0.051 0.000 2.760 439 V HA 0.558 4.677 4.120 -0.000 0.000 0.309 439 V C -1.242 174.830 176.094 -0.037 0.000 1.077 439 V CA -0.658 61.631 62.300 -0.019 0.000 0.910 439 V CB 1.742 33.592 31.823 0.045 0.000 1.008 439 V HN 0.545 nan 8.190 nan 0.000 0.424 440 F N 4.299 124.319 119.950 0.117 0.000 2.384 440 F HA 0.763 5.289 4.527 -0.000 0.000 0.338 440 F C -0.071 175.778 175.800 0.081 0.000 1.103 440 F CA -0.497 57.579 58.000 0.126 0.000 1.157 440 F CB 1.491 40.562 39.000 0.118 0.000 1.167 440 F HN 0.313 nan 8.300 nan 0.000 0.529 441 L N 3.652 125.047 121.223 0.286 0.000 2.543 441 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 441 L C -0.902 176.052 176.870 0.140 0.000 0.945 441 L CA -0.631 54.307 54.840 0.164 0.000 0.869 441 L CB 1.691 43.814 42.059 0.106 0.000 1.294 441 L HN 0.521 nan 8.230 nan 0.000 0.405 442 R N 3.908 124.471 120.500 0.105 0.000 2.389 442 R HA 0.478 4.818 4.340 -0.000 0.000 0.295 442 R C -0.722 175.631 176.300 0.088 0.000 1.075 442 R CA -0.218 55.930 56.100 0.080 0.000 1.005 442 R CB 0.749 31.081 30.300 0.054 0.000 0.987 442 R HN 0.622 nan 8.270 nan 0.000 0.452 443 Q N 1.399 121.250 119.800 0.084 0.000 2.495 443 Q HA 0.237 4.577 4.340 -0.000 0.000 0.287 443 Q C -1.242 174.821 176.000 0.104 0.000 1.078 443 Q CA -0.807 55.063 55.803 0.112 0.000 0.793 443 Q CB 2.553 31.378 28.738 0.145 0.000 1.459 443 Q HN 0.586 nan 8.270 nan 0.000 0.422 444 W N 2.506 123.762 121.300 -0.074 0.000 2.322 444 W HA 0.195 4.855 4.660 -0.000 0.000 0.307 444 W C -0.977 175.386 176.519 -0.259 0.000 1.220 444 W CA 0.031 57.308 57.345 -0.114 0.000 1.210 444 W CB 1.047 30.483 29.460 -0.039 0.000 1.223 444 W HN 0.647 nan 8.180 nan 0.000 0.511 445 D N 4.466 124.310 120.400 -0.926 0.000 2.359 445 D HA 0.346 4.985 4.640 -0.000 0.000 0.230 445 D C 0.623 176.342 176.300 -0.970 0.000 1.118 445 D CA -0.155 53.239 54.000 -1.010 0.000 0.844 445 D CB 1.620 41.907 40.800 -0.855 0.000 1.059 445 D HN 0.361 nan 8.370 nan 0.000 0.493 446 A N 3.267 125.786 122.820 -0.501 0.000 2.276 446 A HA 0.380 4.700 4.320 -0.000 0.000 0.212 446 A C 1.458 178.973 177.584 -0.115 0.000 1.230 446 A CA 0.689 52.629 52.037 -0.161 0.000 0.844 446 A CB -0.156 18.927 19.000 0.138 0.000 0.860 446 A HN 0.577 nan 8.150 nan 0.000 0.486 447 A N -2.033 120.666 122.820 -0.201 0.000 2.229 447 A HA 0.572 4.892 4.320 -0.000 0.000 0.211 447 A C 1.773 179.273 177.584 -0.141 0.000 1.193 447 A CA 1.229 53.201 52.037 -0.108 0.000 0.879 447 A CB -0.064 18.905 19.000 -0.052 0.000 0.911 447 A HN 0.837 nan 8.150 nan 0.000 0.492 448 S N -0.318 115.228 115.700 -0.256 0.000 2.733 448 S HA 0.425 4.894 4.470 -0.000 0.000 0.247 448 S C 0.284 174.692 174.600 -0.321 0.000 1.043 448 S CA 0.320 58.377 58.200 -0.238 0.000 1.066 448 S CB -0.124 62.933 63.200 -0.239 0.000 1.045 448 S HN 0.371 nan 8.310 nan 0.000 0.586 449 E N 1.332 121.242 120.200 -0.484 0.000 2.210 449 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 449 E C -0.178 175.889 176.600 -0.889 0.000 1.339 449 E CA 0.724 56.746 56.400 -0.630 0.000 0.699 449 E CB -1.560 28.163 29.700 0.038 0.000 1.126 449 E HN 0.898 nan 8.360 nan 0.000 0.355 450 R N -1.096 118.628 120.500 -1.294 0.000 2.680 450 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 450 R C -1.115 174.848 176.300 -0.561 0.000 1.026 450 R CA -1.285 54.425 56.100 -0.649 0.000 0.889 450 R CB 1.172 31.263 30.300 -0.349 0.000 1.241 450 R HN -0.130 nan 8.270 nan 0.000 0.463 451 K N 1.189 121.505 120.400 -0.140 0.000 2.298 451 K HA 0.337 4.656 4.320 -0.000 0.000 0.280 451 K C -0.024 176.506 176.600 -0.116 0.000 1.032 451 K CA -0.210 56.059 56.287 -0.030 0.000 0.958 451 K CB 1.433 33.982 32.500 0.082 0.000 0.978 451 K HN 0.518 nan 8.250 nan 0.000 0.472 455 F N -1.098 118.870 119.950 0.029 0.000 2.613 455 F HA 0.922 5.449 4.527 -0.000 0.000 0.314 455 F C -0.613 175.098 175.800 -0.148 0.000 1.075 455 F CA -1.021 56.870 58.000 -0.182 0.000 0.945 455 F CB 1.895 40.574 39.000 -0.536 0.000 1.310 455 F HN 0.857 nan 8.300 nan 0.000 0.467 456 S N 1.438 117.198 115.700 0.100 0.000 2.614 456 S HA 0.882 5.351 4.470 -0.000 0.000 0.275 456 S C -1.290 173.422 174.600 0.187 0.000 1.161 456 S CA 0.126 58.401 58.200 0.125 0.000 0.969 456 S CB 0.927 64.089 63.200 -0.064 0.000 1.059 456 S HN 1.569 nan 8.310 nan 0.000 0.482 457 A N 4.016 126.990 122.820 0.257 0.000 2.566 457 A HA 0.922 5.242 4.320 -0.000 0.000 0.292 457 A C -1.891 175.848 177.584 0.258 0.000 1.112 457 A CA -0.664 51.497 52.037 0.206 0.000 0.707 457 A CB 1.260 20.365 19.000 0.174 0.000 1.302 457 A HN 0.775 nan 8.150 nan 0.000 0.409 458 L N 0.899 122.256 121.223 0.224 0.000 2.409 458 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 458 L C 0.354 177.211 176.870 -0.021 0.000 0.992 458 L CA -0.680 54.242 54.840 0.136 0.000 0.817 458 L CB 2.562 44.615 42.059 -0.011 0.000 1.350 458 L HN 0.918 nan 8.230 nan 0.000 0.411 459 S N 0.812 116.356 115.700 -0.259 0.000 2.687 459 S HA 0.407 4.877 4.470 -0.000 0.000 0.283 459 S C 0.803 175.183 174.600 -0.367 0.000 1.170 459 S CA -0.704 57.184 58.200 -0.520 0.000 1.008 459 S CB 1.917 64.599 63.200 -0.862 0.000 1.026 459 S HN 0.740 nan 8.310 nan 0.000 0.541 460 R N 0.425 120.732 120.500 -0.321 0.000 2.127 460 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 460 R C 1.379 177.506 176.300 -0.289 0.000 1.134 460 R CA 1.857 57.787 56.100 -0.284 0.000 0.975 460 R CB -0.435 29.746 30.300 -0.199 0.000 0.865 460 R HN 0.806 nan 8.270 nan 0.000 0.447 461 E N -1.139 118.904 120.200 -0.262 0.000 2.333 461 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 461 E C 0.957 177.429 176.600 -0.214 0.000 1.007 461 E CA 1.133 57.410 56.400 -0.205 0.000 0.845 461 E CB 0.162 29.755 29.700 -0.179 0.000 0.766 461 E HN 0.635 nan 8.360 nan 0.000 0.507 462 G N 1.090 109.729 108.800 -0.269 0.000 2.138 462 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 462 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 462 G C -0.507 174.271 174.900 -0.203 0.000 0.998 462 G CA 0.111 45.040 45.100 -0.285 0.000 0.668 462 G HN 0.365 nan 8.290 nan 0.000 0.516 463 D N 0.079 120.402 120.400 -0.128 0.000 2.198 463 D HA 0.713 5.352 4.640 -0.000 0.000 0.247 463 D C 0.149 176.501 176.300 0.087 0.000 1.010 463 D CA -0.027 53.953 54.000 -0.032 0.000 0.880 463 D CB 2.082 42.890 40.800 0.013 0.000 1.209 463 D HN 0.783 nan 8.370 nan 0.000 0.451 464 A N 1.092 123.938 122.820 0.043 0.000 2.324 464 A HA 0.571 4.891 4.320 -0.000 0.000 0.330 464 A C -0.071 177.537 177.584 0.040 0.000 1.165 464 A CA -0.739 51.341 52.037 0.072 0.000 0.813 464 A CB 1.330 20.297 19.000 -0.054 0.000 1.197 464 A HN 0.663 nan 8.150 nan 0.000 0.484 465 V N -1.427 118.515 119.914 0.047 0.000 2.604 465 V HA 0.849 4.969 4.120 -0.000 0.000 0.305 465 V C -1.334 174.885 176.094 0.208 0.000 1.043 465 V CA -0.887 61.382 62.300 -0.052 0.000 0.888 465 V CB 1.364 33.027 31.823 -0.267 0.000 0.995 465 V HN 0.804 nan 8.190 nan 0.000 0.429 466 W N 1.992 123.175 121.300 -0.196 0.000 2.736 466 W HA 0.874 5.534 4.660 -0.000 0.000 0.335 466 W C 0.291 176.474 176.519 -0.560 0.000 1.059 466 W CA -0.928 56.231 57.345 -0.310 0.000 1.226 466 W CB 2.450 31.818 29.460 -0.154 0.000 1.416 466 W HN 1.064 nan 8.180 nan 0.000 0.505 467 G N 0.829 109.036 108.800 -0.988 0.000 2.495 467 G HA2 0.529 4.489 3.960 -0.000 0.000 0.318 467 G HA3 0.529 4.489 3.960 -0.000 0.000 0.318 467 G C -1.443 173.234 174.900 -0.372 0.000 1.257 467 G CA -0.590 43.909 45.100 -1.001 0.000 0.962 467 G HN 0.265 nan 8.290 nan 0.000 0.483 468 S N 0.199 115.867 115.700 -0.053 0.000 2.614 468 S HA 0.608 5.078 4.470 -0.000 0.000 0.288 468 S C 0.332 174.866 174.600 -0.110 0.000 1.137 468 S CA -0.517 57.586 58.200 -0.161 0.000 0.992 468 S CB 1.019 63.834 63.200 -0.641 0.000 1.026 468 S HN 1.293 nan 8.310 nan 0.000 0.486 469 S N 4.545 120.083 115.700 -0.270 0.000 2.576 469 S HA 0.298 4.768 4.470 -0.000 0.000 0.276 469 S C 1.114 175.504 174.600 -0.351 0.000 1.339 469 S CA -0.560 57.261 58.200 -0.633 0.000 1.039 469 S CB 0.623 63.407 63.200 -0.694 0.000 0.902 469 S HN 0.590 nan 8.310 nan 0.000 0.516 470 L N 1.446 122.480 121.223 -0.315 0.000 2.156 470 L HA 0.105 4.444 4.340 -0.000 0.000 0.208 470 L C 1.400 178.160 176.870 -0.184 0.000 1.095 470 L CA 1.313 56.039 54.840 -0.189 0.000 0.770 470 L CB -0.795 41.188 42.059 -0.127 0.000 0.914 470 L HN 0.824 nan 8.230 nan 0.000 0.439 471 K N 1.034 121.304 120.400 -0.217 0.000 2.202 471 K HA 0.305 4.625 4.320 -0.000 0.000 0.264 471 K C 0.308 176.810 176.600 -0.164 0.000 1.010 471 K CA -0.696 55.492 56.287 -0.166 0.000 0.940 471 K CB 0.821 33.230 32.500 -0.153 0.000 0.983 471 K HN 0.090 nan 8.250 nan 0.000 0.475 472 R N 0.000 120.424 120.500 -0.126 0.000 2.786 472 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 472 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 472 R CB 0.000 30.243 30.300 -0.095 0.000 0.687 472 R HN 0.000 nan 8.270 nan 0.000 0.535