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 1beh_1_A DATA FIRST_RESID 3 DATA SEQUENCE VDLSKWSGPL SLQEVDEQPQ HPLHVTYAGA AVDELGKVLT PTQVKNRPTS DATA SEQUENCE ISWDGLDSGK LYTLVLTDPD APSRKDPKYR EWHHFLVVNM KGNDISSGTV DATA SEQUENCE LSDYVGSGPP KGTGLHRYVW LVYEQDRPLK CDEPILSNRS GDHRGKFKVA DATA SEQUENCE SFRKKYELRA PVAGTCYQAE WDDYVPKLYE QLSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.142 176.094 0.080 0.000 1.182 3 V CA 0.000 62.346 62.300 0.076 0.000 1.235 3 V CB 0.000 31.856 31.823 0.055 0.000 1.184 4 D N 4.369 124.822 120.400 0.089 0.000 2.325 4 D HA 0.385 5.038 4.640 0.022 0.000 0.251 4 D C 0.899 177.270 176.300 0.118 0.000 1.196 4 D CA -0.044 54.011 54.000 0.091 0.000 0.866 4 D CB 1.289 42.137 40.800 0.080 0.000 1.101 4 D HN 0.659 nan 8.370 nan 0.000 0.476 5 L N 2.857 124.147 121.223 0.112 0.000 2.592 5 L HA -0.009 4.344 4.340 0.022 0.000 0.227 5 L C 2.066 179.031 176.870 0.159 0.000 1.127 5 L CA 0.134 55.068 54.840 0.158 0.000 0.884 5 L CB -0.207 41.889 42.059 0.062 0.000 1.065 5 L HN 0.402 nan 8.230 nan 0.000 0.457 6 S N -0.569 115.198 115.700 0.112 0.000 2.474 6 S HA -0.097 4.386 4.470 0.022 0.000 0.235 6 S C 1.580 176.255 174.600 0.126 0.000 0.997 6 S CA 0.552 58.813 58.200 0.101 0.000 0.949 6 S CB -0.130 63.112 63.200 0.070 0.000 0.766 6 S HN 0.328 nan 8.310 nan 0.000 0.517 7 K N 0.317 120.801 120.400 0.141 0.000 2.404 7 K HA 0.091 4.424 4.320 0.022 0.000 0.194 7 K C 1.305 178.000 176.600 0.158 0.000 1.023 7 K CA -0.211 56.148 56.287 0.120 0.000 1.094 7 K CB -0.429 32.121 32.500 0.083 0.000 0.841 7 K HN 0.578 nan 8.250 nan 0.000 0.523 8 W N 2.257 123.569 121.300 0.020 0.000 2.304 8 W HA -0.218 4.450 4.660 0.014 0.000 0.315 8 W C 0.469 176.997 176.519 0.016 0.000 1.233 8 W CA 1.547 58.904 57.345 0.019 0.000 1.261 8 W CB 0.085 29.555 29.460 0.016 0.000 1.150 8 W HN -0.035 nan 8.180 nan 0.000 0.494 9 S N -0.158 115.679 115.700 0.229 0.000 2.582 9 S HA 0.224 4.707 4.470 0.022 0.000 0.234 9 S C 0.794 175.425 174.600 0.051 0.000 0.961 9 S CA 0.115 58.387 58.200 0.120 0.000 0.953 9 S CB 0.209 63.507 63.200 0.162 0.000 0.800 9 S HN 0.271 nan 8.310 nan 0.000 0.471 10 G N 2.920 111.740 108.800 0.034 0.000 2.624 10 G HA2 0.198 4.171 3.960 0.022 0.000 0.217 10 G HA3 0.198 4.171 3.960 0.022 0.000 0.217 10 G C -1.286 173.605 174.900 -0.015 0.000 1.506 10 G CA -0.534 44.576 45.100 0.016 0.000 1.072 10 G HN 0.149 nan 8.290 nan 0.000 0.568 11 P HA -0.092 nan 4.420 nan 0.000 0.216 11 P C 2.045 179.310 177.300 -0.059 0.000 1.150 11 P CA 1.016 64.097 63.100 -0.031 0.000 0.843 11 P CB 0.017 31.705 31.700 -0.021 0.000 0.787 12 L N -0.825 120.350 121.223 -0.079 0.000 2.191 12 L HA -0.082 4.271 4.340 0.022 0.000 0.212 12 L C 0.951 177.715 176.870 -0.176 0.000 1.103 12 L CA 0.907 55.667 54.840 -0.134 0.000 0.769 12 L CB -1.053 40.906 42.059 -0.167 0.000 0.908 12 L HN -0.072 nan 8.230 nan 0.000 0.438 13 S N -0.263 115.346 115.700 -0.151 0.000 3.628 13 S HA -0.167 4.316 4.470 0.022 0.000 0.373 13 S C 0.976 175.448 174.600 -0.214 0.000 0.968 13 S CA 0.132 58.253 58.200 -0.133 0.000 1.215 13 S CB -1.514 61.633 63.200 -0.089 0.000 0.912 13 S HN 0.335 nan 8.310 nan 0.000 0.495 14 L N 0.693 121.662 121.223 -0.424 0.000 2.552 14 L HA -0.091 4.262 4.340 0.022 0.000 0.227 14 L C 2.673 179.376 176.870 -0.279 0.000 1.146 14 L CA 0.978 55.418 54.840 -0.667 0.000 0.858 14 L CB -0.332 40.702 42.059 -1.709 0.000 0.969 14 L HN 0.586 nan 8.230 nan 0.000 0.451 15 Q N 0.623 120.417 119.800 -0.010 0.000 2.437 15 Q HA -0.194 4.159 4.340 0.022 0.000 0.210 15 Q C 1.127 177.194 176.000 0.111 0.000 0.972 15 Q CA 1.153 57.078 55.803 0.203 0.000 0.903 15 Q CB -0.254 28.602 28.738 0.198 0.000 0.967 15 Q HN 0.575 nan 8.270 nan 0.000 0.486 16 E N 0.408 120.627 120.200 0.032 0.000 2.338 16 E HA -0.067 4.296 4.350 0.022 0.000 0.197 16 E C 1.636 178.268 176.600 0.054 0.000 1.007 16 E CA 1.041 57.456 56.400 0.024 0.000 0.849 16 E CB 0.312 30.002 29.700 -0.017 0.000 0.774 16 E HN 0.238 nan 8.360 nan 0.000 0.506 17 V N -0.000 119.964 119.914 0.083 0.000 2.602 17 V HA 0.065 4.198 4.120 0.022 0.000 0.235 17 V C 0.590 176.816 176.094 0.220 0.000 1.087 17 V CA 0.642 63.025 62.300 0.139 0.000 1.117 17 V CB 0.336 32.234 31.823 0.125 0.000 0.820 17 V HN 0.094 nan 8.190 nan 0.000 0.490 18 D N -1.687 118.913 120.400 0.333 0.000 2.665 18 D HA 0.285 4.938 4.640 0.022 0.000 0.287 18 D C -1.029 175.494 176.300 0.373 0.000 1.266 18 D CA -0.592 53.600 54.000 0.320 0.000 0.830 18 D CB 1.624 42.627 40.800 0.338 0.000 1.356 18 D HN 0.251 nan 8.370 nan 0.000 0.437 19 E N 0.325 120.640 120.200 0.192 0.000 2.418 19 E HA 0.029 4.392 4.350 0.022 0.000 0.261 19 E C 0.045 176.500 176.600 -0.243 0.000 1.070 19 E CA 0.024 56.462 56.400 0.063 0.000 0.931 19 E CB 0.503 30.206 29.700 0.005 0.000 0.954 19 E HN 0.207 nan 8.360 nan 0.000 0.439 20 Q N 2.516 122.004 119.800 -0.518 0.000 2.269 20 Q HA 0.000 4.353 4.340 0.022 0.000 0.300 20 Q C -2.158 173.388 176.000 -0.757 0.000 1.070 20 Q CA -1.177 53.929 55.803 -1.163 0.000 0.957 20 Q CB 0.370 28.767 28.738 -0.569 0.000 1.131 20 Q HN 0.154 nan 8.270 nan 0.000 0.377 21 P HA -0.040 nan 4.420 nan 0.000 0.273 21 P C -0.264 176.787 177.300 -0.414 0.000 1.250 21 P CA 0.017 62.790 63.100 -0.544 0.000 0.793 21 P CB 0.588 31.969 31.700 -0.530 0.000 1.011 22 Q N -0.672 118.900 119.800 -0.380 0.000 2.083 22 Q HA -0.087 4.266 4.340 0.022 0.000 0.198 22 Q C 0.019 175.663 176.000 -0.595 0.000 0.969 22 Q CA 1.374 56.870 55.803 -0.512 0.000 0.838 22 Q CB -0.164 28.176 28.738 -0.664 0.000 0.900 22 Q HN 0.621 nan 8.270 nan 0.000 0.436 23 H N -0.809 118.220 119.070 -0.068 0.000 2.747 23 H HA 0.323 4.892 4.556 0.021 0.000 0.371 23 H C -2.501 172.794 175.328 -0.055 0.000 1.161 23 H CA -2.648 53.395 56.048 -0.009 0.000 1.167 23 H CB 1.332 31.160 29.762 0.110 0.000 1.732 23 H HN -0.060 nan 8.280 nan 0.000 0.544 24 P HA 0.018 nan 4.420 nan 0.000 0.275 24 P C -0.781 176.449 177.300 -0.116 0.000 1.227 24 P CA -0.422 62.655 63.100 -0.039 0.000 0.781 24 P CB 1.157 32.805 31.700 -0.087 0.000 0.906 25 L N 4.709 125.864 121.223 -0.114 0.000 2.257 25 L HA 0.301 4.654 4.340 0.022 0.000 0.290 25 L C -0.172 176.578 176.870 -0.201 0.000 1.044 25 L CA -0.554 54.234 54.840 -0.085 0.000 0.810 25 L CB -0.175 41.866 42.059 -0.030 0.000 1.193 25 L HN 0.320 nan 8.230 nan 0.000 0.425 26 H N 3.650 122.762 119.070 0.070 0.000 2.690 26 H HA 0.528 5.098 4.556 0.022 0.000 0.314 26 H C -0.593 174.690 175.328 -0.075 0.000 1.069 26 H CA -0.272 55.784 56.048 0.014 0.000 1.436 26 H CB 0.895 30.661 29.762 0.006 0.000 1.462 26 H HN 0.361 nan 8.280 nan 0.000 0.511 27 V N 3.952 123.836 119.914 -0.050 0.000 2.577 27 V HA 0.358 4.491 4.120 0.022 0.000 0.303 27 V C -0.149 175.800 176.094 -0.242 0.000 1.042 27 V CA -0.670 61.463 62.300 -0.279 0.000 0.872 27 V CB 2.150 33.702 31.823 -0.453 0.000 0.998 27 V HN 0.852 nan 8.190 nan 0.000 0.423 28 T N 4.316 118.648 114.554 -0.368 0.000 2.848 28 T HA 0.701 5.064 4.350 0.022 0.000 0.285 28 T C -1.033 173.402 174.700 -0.442 0.000 0.995 28 T CA -0.303 61.644 62.100 -0.256 0.000 0.970 28 T CB 1.248 70.029 68.868 -0.145 0.000 0.976 28 T HN 0.412 nan 8.240 nan 0.000 0.441 29 Y N 0.359 120.592 120.300 -0.110 0.000 2.679 29 Y HA 0.608 5.170 4.550 0.020 0.000 0.331 29 Y C 1.774 177.610 175.900 -0.107 0.000 1.183 29 Y CA -0.980 57.045 58.100 -0.124 0.000 1.290 29 Y CB 0.280 38.657 38.460 -0.138 0.000 1.489 29 Y HN 0.694 nan 8.280 nan 0.000 0.583 30 A N 0.295 123.158 122.820 0.072 0.000 1.865 30 A HA -0.033 4.300 4.320 0.022 0.000 0.217 30 A C 1.750 179.331 177.584 -0.005 0.000 1.191 30 A CA 2.104 54.139 52.037 -0.003 0.000 0.623 30 A CB -1.299 17.684 19.000 -0.028 0.000 0.826 30 A HN 0.918 nan 8.150 nan 0.000 0.444 31 G N -2.060 106.740 108.800 0.001 0.000 3.993 31 G HA2 0.585 4.559 3.960 0.022 0.000 0.294 31 G HA3 0.585 4.559 3.960 0.022 0.000 0.294 31 G C -0.167 174.731 174.900 -0.003 0.000 1.043 31 G CA 0.878 45.971 45.100 -0.013 0.000 0.839 31 G HN 1.032 nan 8.290 nan 0.000 0.516 32 A N -0.739 122.106 122.820 0.041 0.000 2.610 32 A HA 0.980 5.313 4.320 0.022 0.000 0.291 32 A C -1.149 176.510 177.584 0.126 0.000 1.086 32 A CA -0.143 51.923 52.037 0.050 0.000 0.677 32 A CB 1.417 20.400 19.000 -0.029 0.000 1.278 32 A HN 1.515 nan 8.150 nan 0.000 0.414 33 A N -0.295 122.590 122.820 0.108 0.000 2.574 33 A HA 0.639 4.972 4.320 0.022 0.000 0.297 33 A C -1.167 176.495 177.584 0.130 0.000 1.062 33 A CA -0.366 51.742 52.037 0.119 0.000 0.686 33 A CB 1.266 20.306 19.000 0.068 0.000 1.285 33 A HN 1.561 nan 8.150 nan 0.000 0.403 34 V N 2.828 122.835 119.914 0.155 0.000 2.222 34 V HA 0.170 4.303 4.120 0.022 0.000 0.253 34 V C -0.055 176.122 176.094 0.138 0.000 1.210 34 V CA 0.391 62.799 62.300 0.180 0.000 1.079 34 V CB -0.310 31.675 31.823 0.270 0.000 1.265 34 V HN 0.879 nan 8.190 nan 0.000 0.494 35 D N 1.518 121.990 120.400 0.120 0.000 2.427 35 D HA 0.177 4.830 4.640 0.022 0.000 0.224 35 D C 0.303 176.664 176.300 0.102 0.000 1.157 35 D CA -0.099 53.968 54.000 0.111 0.000 0.828 35 D CB 0.514 41.373 40.800 0.098 0.000 0.974 35 D HN 0.639 nan 8.370 nan 0.000 0.498 36 E N 0.070 120.336 120.200 0.111 0.000 2.354 36 E HA 0.272 4.635 4.350 0.022 0.000 0.283 36 E C -1.600 175.074 176.600 0.122 0.000 0.938 36 E CA -1.038 55.424 56.400 0.104 0.000 0.777 36 E CB 1.611 31.365 29.700 0.090 0.000 1.222 36 E HN 0.027 nan 8.360 nan 0.000 0.423 37 L N 4.310 125.602 121.223 0.116 0.000 2.477 37 L HA 0.385 4.738 4.340 0.022 0.000 0.272 37 L C 1.079 178.003 176.870 0.090 0.000 1.157 37 L CA 2.090 57.005 54.840 0.124 0.000 0.889 37 L CB 0.379 42.519 42.059 0.135 0.000 1.158 37 L HN 0.866 nan 8.230 nan 0.000 0.473 38 G N 2.951 111.807 108.800 0.094 0.000 2.157 38 G HA2 -0.336 3.637 3.960 0.022 0.000 0.248 38 G HA3 -0.336 3.637 3.960 0.022 0.000 0.248 38 G C 0.531 175.499 174.900 0.114 0.000 0.979 38 G CA 0.335 45.477 45.100 0.070 0.000 0.650 38 G HN 0.842 nan 8.290 nan 0.000 0.529 39 K N 0.549 121.038 120.400 0.148 0.000 2.550 39 K HA 0.259 4.592 4.320 0.022 0.000 0.280 39 K C 0.592 177.295 176.600 0.173 0.000 0.987 39 K CA 0.029 56.404 56.287 0.146 0.000 1.048 39 K CB 0.343 32.933 32.500 0.151 0.000 0.879 39 K HN 0.110 nan 8.250 nan 0.000 0.491 40 V N 6.970 126.961 119.914 0.128 0.000 2.408 40 V HA 0.206 4.339 4.120 0.022 0.000 0.267 40 V C 0.239 176.396 176.094 0.106 0.000 1.047 40 V CA -0.264 62.115 62.300 0.131 0.000 0.937 40 V CB 0.221 32.101 31.823 0.095 0.000 0.999 40 V HN 0.604 nan 8.190 nan 0.000 0.472 41 L N 4.181 125.481 121.223 0.127 0.000 2.301 41 L HA 0.691 5.044 4.340 0.022 0.000 0.264 41 L C 0.488 177.354 176.870 -0.006 0.000 1.016 41 L CA -0.721 54.121 54.840 0.004 0.000 0.821 41 L CB 2.474 44.433 42.059 -0.166 0.000 1.346 41 L HN 0.655 nan 8.230 nan 0.000 0.429 42 T N -3.217 111.288 114.554 -0.082 0.000 2.922 42 T HA 0.328 4.691 4.350 0.022 0.000 0.285 42 T C -2.142 172.475 174.700 -0.138 0.000 1.005 42 T CA -1.851 60.201 62.100 -0.079 0.000 1.061 42 T CB 1.691 70.507 68.868 -0.087 0.000 1.007 42 T HN 0.284 nan 8.240 nan 0.000 0.502 43 P HA -0.099 nan 4.420 nan 0.000 0.216 43 P C 1.670 178.881 177.300 -0.149 0.000 1.153 43 P CA 1.252 64.288 63.100 -0.106 0.000 0.858 43 P CB -0.270 31.397 31.700 -0.055 0.000 0.789 44 T N -0.511 113.937 114.554 -0.176 0.000 2.699 44 T HA -0.236 4.127 4.350 0.022 0.000 0.268 44 T C 1.846 176.351 174.700 -0.325 0.000 1.036 44 T CA 1.495 63.409 62.100 -0.311 0.000 1.147 44 T CB -0.743 67.999 68.868 -0.210 0.000 0.862 44 T HN 0.321 nan 8.240 nan 0.000 0.446 45 Q N 0.339 119.973 119.800 -0.275 0.000 2.119 45 Q HA -0.036 4.317 4.340 0.022 0.000 0.201 45 Q C 2.139 177.876 176.000 -0.437 0.000 0.972 45 Q CA 1.183 56.804 55.803 -0.303 0.000 0.847 45 Q CB -0.097 28.471 28.738 -0.282 0.000 0.903 45 Q HN 0.579 nan 8.270 nan 0.000 0.433 46 V N -1.256 118.346 119.914 -0.520 0.000 3.170 46 V HA 0.111 4.244 4.120 0.022 0.000 0.354 46 V C 1.280 177.275 176.094 -0.165 0.000 1.350 46 V CA 0.042 61.981 62.300 -0.603 0.000 1.244 46 V CB -0.435 30.899 31.823 -0.814 0.000 1.222 46 V HN 0.246 nan 8.190 nan 0.000 0.478 47 K N 0.161 120.435 120.400 -0.210 0.000 2.283 47 K HA 0.058 4.391 4.320 0.022 0.000 0.202 47 K C 0.649 177.279 176.600 0.051 0.000 1.048 47 K CA 0.930 57.126 56.287 -0.151 0.000 0.948 47 K CB -0.070 32.035 32.500 -0.657 0.000 0.742 47 K HN 0.551 nan 8.250 nan 0.000 0.458 48 N N 1.027 119.705 118.700 -0.036 0.000 2.402 48 N HA 0.233 4.986 4.740 0.022 0.000 0.294 48 N C -0.821 174.406 175.510 -0.471 0.000 1.203 48 N CA -0.729 52.222 53.050 -0.165 0.000 0.838 48 N CB 1.403 39.803 38.487 -0.144 0.000 1.306 48 N HN 0.014 nan 8.380 nan 0.000 0.510 49 R N 0.692 120.655 120.500 -0.895 0.000 2.756 49 R HA 0.135 4.488 4.340 0.022 0.000 0.264 49 R C -1.972 174.089 176.300 -0.399 0.000 1.026 49 R CA -0.756 54.756 56.100 -0.981 0.000 1.121 49 R CB -0.378 29.501 30.300 -0.702 0.000 0.999 49 R HN 0.334 nan 8.270 nan 0.000 0.449 50 P HA -0.063 nan 4.420 nan 0.000 0.267 50 P C 0.599 177.686 177.300 -0.355 0.000 1.200 50 P CA 0.177 62.901 63.100 -0.625 0.000 0.772 50 P CB 0.582 31.807 31.700 -0.792 0.000 0.855 51 T N -1.743 112.624 114.554 -0.310 0.000 2.942 51 T HA 0.067 4.430 4.350 0.022 0.000 0.265 51 T C 0.689 175.286 174.700 -0.172 0.000 1.062 51 T CA 0.876 62.864 62.100 -0.187 0.000 1.139 51 T CB -0.319 68.466 68.868 -0.138 0.000 0.883 51 T HN 0.611 nan 8.240 nan 0.000 0.468 52 S N 0.663 116.232 115.700 -0.218 0.000 2.565 52 S HA 0.672 5.155 4.470 0.022 0.000 0.269 52 S C -1.292 173.184 174.600 -0.207 0.000 1.153 52 S CA -1.250 56.849 58.200 -0.169 0.000 0.835 52 S CB 1.565 64.690 63.200 -0.125 0.000 1.122 52 S HN 0.815 nan 8.310 nan 0.000 0.462 53 I N -0.659 119.831 120.570 -0.133 0.000 2.686 53 I HA 0.920 5.103 4.170 0.022 0.000 0.295 53 I C -0.820 175.325 176.117 0.046 0.000 1.114 53 I CA -0.770 60.480 61.300 -0.083 0.000 1.038 53 I CB 2.312 40.246 38.000 -0.111 0.000 1.238 53 I HN 0.906 nan 8.210 nan 0.000 0.420 54 S N 2.974 118.767 115.700 0.156 0.000 2.550 54 S HA 0.855 5.338 4.470 0.022 0.000 0.270 54 S C -1.536 173.314 174.600 0.418 0.000 1.145 54 S CA -0.763 57.505 58.200 0.114 0.000 0.852 54 S CB 1.342 64.502 63.200 -0.066 0.000 1.119 54 S HN 1.159 nan 8.310 nan 0.000 0.465 55 W N -0.172 121.135 121.300 0.012 0.000 3.213 55 W HA 0.681 5.353 4.660 0.021 0.000 0.318 55 W C -1.846 174.628 176.519 -0.075 0.000 1.248 55 W CA -0.735 56.634 57.345 0.040 0.000 1.187 55 W CB 0.244 29.696 29.460 -0.013 0.000 1.403 55 W HN 0.439 nan 8.180 nan 0.000 0.556 56 D N 1.186 121.592 120.400 0.010 0.000 2.389 56 D HA 0.397 5.050 4.640 0.022 0.000 0.247 56 D C 1.215 177.286 176.300 -0.382 0.000 1.128 56 D CA 1.875 55.724 54.000 -0.252 0.000 0.884 56 D CB 1.286 41.928 40.800 -0.264 0.000 1.194 56 D HN 1.076 nan 8.370 nan 0.000 0.441 57 G N 1.264 109.897 108.800 -0.278 0.000 2.217 57 G HA2 -0.282 3.691 3.960 0.022 0.000 0.246 57 G HA3 -0.282 3.691 3.960 0.022 0.000 0.246 57 G C 0.439 175.275 174.900 -0.106 0.000 0.990 57 G CA 0.249 45.270 45.100 -0.131 0.000 0.627 57 G HN 0.612 nan 8.290 nan 0.000 0.522 58 L N 0.661 121.611 121.223 -0.455 0.000 2.640 58 L HA 0.603 4.957 4.340 0.022 0.000 0.280 58 L C -0.251 176.474 176.870 -0.242 0.000 1.229 58 L CA 0.081 54.504 54.840 -0.695 0.000 0.919 58 L CB 0.655 41.697 42.059 -1.695 0.000 1.168 58 L HN 0.134 nan 8.230 nan 0.000 0.496 59 D N 2.427 122.869 120.400 0.069 0.000 2.344 59 D HA 0.262 4.915 4.640 0.022 0.000 0.239 59 D C 0.422 176.806 176.300 0.139 0.000 1.064 59 D CA -0.290 53.771 54.000 0.101 0.000 0.829 59 D CB 1.983 42.880 40.800 0.162 0.000 1.129 59 D HN 0.724 nan 8.370 nan 0.000 0.506 60 S N 1.781 117.502 115.700 0.035 0.000 2.555 60 S HA 0.061 4.544 4.470 0.022 0.000 0.230 60 S C 1.466 176.104 174.600 0.063 0.000 0.978 60 S CA 0.680 58.902 58.200 0.037 0.000 0.934 60 S CB 0.214 63.404 63.200 -0.017 0.000 0.766 60 S HN 0.640 nan 8.310 nan 0.000 0.533 61 G N 0.459 109.298 108.800 0.064 0.000 3.453 61 G HA2 0.266 4.239 3.960 0.022 0.000 0.263 61 G HA3 0.266 4.239 3.960 0.022 0.000 0.263 61 G C 0.072 174.996 174.900 0.040 0.000 1.060 61 G CA -0.315 44.812 45.100 0.045 0.000 0.793 61 G HN 0.252 nan 8.290 nan 0.000 0.532 62 K N 0.048 120.488 120.400 0.067 0.000 2.238 62 K HA 0.648 4.982 4.320 0.022 0.000 0.239 62 K C -0.716 175.839 176.600 -0.075 0.000 0.987 62 K CA -0.672 55.584 56.287 -0.051 0.000 0.857 62 K CB 2.182 34.581 32.500 -0.168 0.000 1.154 62 K HN -0.039 nan 8.250 nan 0.000 0.439 63 L N 2.122 123.226 121.223 -0.199 0.000 2.334 63 L HA 0.480 4.833 4.340 0.022 0.000 0.275 63 L C -1.046 175.663 176.870 -0.268 0.000 1.036 63 L CA -0.753 54.031 54.840 -0.093 0.000 0.807 63 L CB 0.664 42.705 42.059 -0.031 0.000 1.231 63 L HN 0.551 nan 8.230 nan 0.000 0.438 64 Y N -0.271 120.114 120.300 0.142 0.000 2.581 64 Y HA 0.402 4.965 4.550 0.022 0.000 0.345 64 Y C 0.039 176.017 175.900 0.131 0.000 1.036 64 Y CA -0.749 57.444 58.100 0.155 0.000 1.042 64 Y CB 2.457 41.044 38.460 0.210 0.000 1.289 64 Y HN 0.330 nan 8.280 nan 0.000 0.471 65 T N 3.324 118.074 114.554 0.326 0.000 2.779 65 T HA 0.523 4.886 4.350 0.022 0.000 0.280 65 T C -1.526 173.348 174.700 0.290 0.000 0.987 65 T CA -0.465 61.806 62.100 0.285 0.000 0.966 65 T CB 0.704 69.768 68.868 0.326 0.000 0.933 65 T HN 0.399 nan 8.240 nan 0.000 0.442 66 L N 5.550 126.891 121.223 0.196 0.000 2.341 66 L HA 0.828 5.181 4.340 0.022 0.000 0.278 66 L C -1.292 175.699 176.870 0.201 0.000 1.005 66 L CA -0.454 54.497 54.840 0.186 0.000 0.818 66 L CB 1.370 43.516 42.059 0.145 0.000 1.259 66 L HN 0.434 nan 8.230 nan 0.000 0.418 67 V N 5.214 125.315 119.914 0.312 0.000 2.789 67 V HA 0.548 4.681 4.120 0.022 0.000 0.311 67 V C -1.031 175.219 176.094 0.260 0.000 1.073 67 V CA -0.665 61.791 62.300 0.259 0.000 0.921 67 V CB 1.803 33.809 31.823 0.305 0.000 1.009 67 V HN 0.688 nan 8.190 nan 0.000 0.426 68 L N 3.278 124.540 121.223 0.064 0.000 2.319 68 L HA 0.879 5.232 4.340 0.022 0.000 0.281 68 L C -0.322 176.539 176.870 -0.016 0.000 1.005 68 L CA 0.508 55.182 54.840 -0.277 0.000 0.828 68 L CB 1.666 43.229 42.059 -0.826 0.000 1.227 68 L HN 0.862 nan 8.230 nan 0.000 0.415 69 T N 2.539 117.105 114.554 0.019 0.000 2.916 69 T HA 0.461 4.824 4.350 0.022 0.000 0.305 69 T C -1.887 172.867 174.700 0.090 0.000 1.119 69 T CA -0.486 61.721 62.100 0.178 0.000 1.008 69 T CB 1.308 70.332 68.868 0.260 0.000 1.129 69 T HN 0.654 nan 8.240 nan 0.000 0.480 70 D N 3.767 124.278 120.400 0.185 0.000 2.462 70 D HA 0.429 5.082 4.640 0.022 0.000 0.245 70 D C -1.570 174.770 176.300 0.066 0.000 1.122 70 D CA -2.364 51.615 54.000 -0.034 0.000 0.864 70 D CB 2.030 42.800 40.800 -0.050 0.000 1.098 70 D HN 0.184 nan 8.370 nan 0.000 0.541 71 P HA 0.014 nan 4.420 nan 0.000 0.229 71 P C -0.401 176.901 177.300 0.003 0.000 1.160 71 P CA 0.420 63.536 63.100 0.026 0.000 0.777 71 P CB 0.399 32.084 31.700 -0.025 0.000 0.814 72 D N 0.932 121.293 120.400 -0.065 0.000 2.631 72 D HA 0.382 5.036 4.640 0.022 0.000 0.227 72 D C 0.012 176.334 176.300 0.038 0.000 1.146 72 D CA 0.085 54.012 54.000 -0.122 0.000 1.009 72 D CB 0.170 40.759 40.800 -0.353 0.000 1.057 72 D HN 0.078 nan 8.370 nan 0.000 0.509 73 A N 2.128 125.020 122.820 0.120 0.000 2.353 73 A HA 0.525 4.859 4.320 0.022 0.000 0.299 73 A C -2.061 175.597 177.584 0.123 0.000 1.089 73 A CA -1.299 50.882 52.037 0.239 0.000 0.736 73 A CB 2.095 21.355 19.000 0.434 0.000 1.195 73 A HN -0.038 nan 8.150 nan 0.000 0.447 74 P HA 0.022 nan 4.420 nan 0.000 0.236 74 P C 0.311 177.690 177.300 0.132 0.000 1.177 74 P CA 1.087 64.256 63.100 0.116 0.000 0.773 74 P CB 0.234 31.947 31.700 0.022 0.000 0.878 75 S N -2.370 113.309 115.700 -0.035 0.000 2.615 75 S HA 0.418 4.901 4.470 0.022 0.000 0.269 75 S C 0.714 175.162 174.600 -0.254 0.000 1.161 75 S CA -0.896 57.177 58.200 -0.212 0.000 0.817 75 S CB 1.851 64.972 63.200 -0.131 0.000 1.131 75 S HN -0.156 nan 8.310 nan 0.000 0.467 76 R N 0.800 121.098 120.500 -0.338 0.000 2.115 76 R HA 0.067 4.420 4.340 0.022 0.000 0.230 76 R C 2.030 178.242 176.300 -0.146 0.000 1.111 76 R CA 1.570 57.534 56.100 -0.227 0.000 0.976 76 R CB -0.270 29.889 30.300 -0.234 0.000 0.870 76 R HN 0.738 nan 8.270 nan 0.000 0.445 77 K N -0.473 119.846 120.400 -0.134 0.000 2.217 77 K HA -0.119 4.214 4.320 0.022 0.000 0.202 77 K C -0.204 176.343 176.600 -0.088 0.000 1.051 77 K CA 1.356 57.586 56.287 -0.096 0.000 0.952 77 K CB 0.306 32.755 32.500 -0.084 0.000 0.736 77 K HN 0.015 nan 8.250 nan 0.000 0.453 78 D N 0.187 120.526 120.400 -0.102 0.000 2.621 78 D HA 0.120 4.773 4.640 0.022 0.000 0.274 78 D C -2.561 173.665 176.300 -0.123 0.000 1.215 78 D CA -1.989 51.948 54.000 -0.104 0.000 0.810 78 D CB 1.353 42.088 40.800 -0.108 0.000 1.248 78 D HN 0.011 nan 8.370 nan 0.000 0.517 79 P HA 0.091 nan 4.420 nan 0.000 0.220 79 P C 0.628 177.896 177.300 -0.055 0.000 1.778 79 P CA -0.178 62.882 63.100 -0.067 0.000 0.912 79 P CB -0.321 31.352 31.700 -0.044 0.000 1.861 80 K N -0.793 119.518 120.400 -0.147 0.000 2.283 80 K HA -0.120 4.213 4.320 0.022 0.000 0.202 80 K C 0.298 176.915 176.600 0.028 0.000 1.048 80 K CA 1.128 57.340 56.287 -0.124 0.000 0.948 80 K CB -0.491 31.867 32.500 -0.237 0.000 0.742 80 K HN 0.144 nan 8.250 nan 0.000 0.458 81 Y N 1.722 122.082 120.300 0.101 0.000 2.524 81 Y HA 0.263 4.826 4.550 0.022 0.000 0.266 81 Y C 0.340 176.336 175.900 0.161 0.000 1.180 81 Y CA -1.579 56.607 58.100 0.143 0.000 1.244 81 Y CB -0.402 38.189 38.460 0.219 0.000 1.125 81 Y HN 0.019 nan 8.280 nan 0.000 0.524 82 R N 2.105 122.746 120.500 0.234 0.000 2.537 82 R HA 0.016 4.369 4.340 0.022 0.000 0.281 82 R C -0.519 175.896 176.300 0.192 0.000 0.988 82 R CA 0.377 56.594 56.100 0.195 0.000 1.077 82 R CB 0.411 30.774 30.300 0.105 0.000 0.932 82 R HN 0.300 nan 8.270 nan 0.000 0.409 83 E N 3.119 123.456 120.200 0.229 0.000 2.227 83 E HA 0.113 4.476 4.350 0.022 0.000 0.268 83 E C -1.417 175.420 176.600 0.396 0.000 0.990 83 E CA -0.581 55.995 56.400 0.294 0.000 0.856 83 E CB 1.089 30.977 29.700 0.313 0.000 1.159 83 E HN 0.547 nan 8.360 nan 0.000 0.401 84 W N 4.644 126.082 121.300 0.231 0.000 2.308 84 W HA 0.116 4.789 4.660 0.021 0.000 0.311 84 W C -0.362 176.275 176.519 0.197 0.000 1.088 84 W CA -0.491 56.971 57.345 0.194 0.000 1.309 84 W CB 0.596 30.154 29.460 0.163 0.000 1.229 84 W HN 0.514 nan 8.180 nan 0.000 0.427 85 H N 3.693 122.752 119.070 -0.018 0.000 2.517 85 H HA 0.246 4.815 4.556 0.021 0.000 0.317 85 H C 0.102 175.355 175.328 -0.124 0.000 1.080 85 H CA -0.089 55.895 56.048 -0.106 0.000 1.301 85 H CB 0.902 30.228 29.762 -0.727 0.000 1.425 85 H HN 0.632 nan 8.280 nan 0.000 0.471 86 H N 2.697 121.741 119.070 -0.042 0.000 2.486 86 H HA 0.052 4.622 4.556 0.023 0.000 0.287 86 H C -0.487 174.794 175.328 -0.079 0.000 1.010 86 H CA 0.536 56.546 56.048 -0.064 0.000 1.324 86 H CB 0.693 30.395 29.762 -0.100 0.000 1.446 86 H HN 0.367 nan 8.280 nan 0.000 0.537 87 F N 0.922 120.816 119.950 -0.093 0.000 2.635 87 F HA 0.390 4.929 4.527 0.021 0.000 0.314 87 F C -1.951 173.865 175.800 0.027 0.000 1.119 87 F CA -1.410 56.602 58.000 0.019 0.000 1.000 87 F CB 1.597 40.742 39.000 0.242 0.000 1.278 87 F HN -0.173 nan 8.300 nan 0.000 0.446 88 L N 6.846 127.970 121.223 -0.164 0.000 2.541 88 L HA 0.794 5.147 4.340 0.022 0.000 0.266 88 L C -1.970 174.720 176.870 -0.300 0.000 0.966 88 L CA -0.441 54.264 54.840 -0.226 0.000 0.871 88 L CB 1.685 43.615 42.059 -0.215 0.000 1.232 88 L HN 0.327 nan 8.230 nan 0.000 0.408 89 V N 5.282 125.027 119.914 -0.282 0.000 2.638 89 V HA 0.793 4.926 4.120 0.022 0.000 0.306 89 V C -0.335 175.741 176.094 -0.029 0.000 1.052 89 V CA -0.490 61.683 62.300 -0.213 0.000 0.885 89 V CB 2.066 33.698 31.823 -0.318 0.000 0.999 89 V HN 0.638 nan 8.190 nan 0.000 0.424 90 V N 1.401 121.319 119.914 0.006 0.000 3.046 90 V HA 0.717 4.850 4.120 0.022 0.000 0.316 90 V C 0.184 176.308 176.094 0.050 0.000 1.104 90 V CA -0.977 61.353 62.300 0.050 0.000 1.006 90 V CB 1.839 33.677 31.823 0.025 0.000 1.058 90 V HN 0.832 nan 8.190 nan 0.000 0.440 91 N N 0.273 119.010 118.700 0.061 0.000 2.727 91 N HA -0.199 4.554 4.740 0.022 0.000 0.249 91 N C -0.390 175.175 175.510 0.091 0.000 1.048 91 N CA 1.486 54.572 53.050 0.060 0.000 0.714 91 N CB -1.105 37.401 38.487 0.032 0.000 0.959 91 N HN 1.042 nan 8.380 nan 0.000 0.544 92 M N 0.395 120.081 119.600 0.144 0.000 2.211 92 M HA 0.109 4.602 4.480 0.022 0.000 0.356 92 M C 0.014 176.451 176.300 0.228 0.000 1.216 92 M CA -0.070 55.332 55.300 0.171 0.000 1.134 92 M CB 0.597 33.316 32.600 0.197 0.000 1.564 92 M HN -0.058 nan 8.290 nan 0.000 0.463 93 K N 4.705 125.209 120.400 0.173 0.000 2.292 93 K HA 0.356 4.689 4.320 0.022 0.000 0.290 93 K C 0.683 177.410 176.600 0.212 0.000 1.083 93 K CA 0.439 56.831 56.287 0.176 0.000 0.918 93 K CB 0.274 32.834 32.500 0.100 0.000 1.089 93 K HN 1.021 nan 8.250 nan 0.000 0.473 94 G N 3.903 112.924 108.800 0.369 0.000 2.591 94 G HA2 -0.400 3.573 3.960 0.022 0.000 0.298 94 G HA3 -0.400 3.573 3.960 0.022 0.000 0.298 94 G C 0.305 175.264 174.900 0.098 0.000 1.195 94 G CA 0.532 45.765 45.100 0.222 0.000 0.989 94 G HN 0.780 nan 8.290 nan 0.000 0.551 95 N N 1.374 120.032 118.700 -0.070 0.000 2.273 95 N HA 0.222 4.975 4.740 0.022 0.000 0.231 95 N C -0.137 175.392 175.510 0.031 0.000 1.134 95 N CA 0.769 53.819 53.050 -0.000 0.000 0.856 95 N CB 0.615 39.001 38.487 -0.168 0.000 1.068 95 N HN 0.467 nan 8.380 nan 0.000 0.510 96 D N 1.099 121.529 120.400 0.051 0.000 2.453 96 D HA 0.221 4.874 4.640 0.022 0.000 0.223 96 D C 1.260 177.606 176.300 0.077 0.000 1.183 96 D CA -0.437 53.590 54.000 0.044 0.000 0.933 96 D CB 0.173 40.995 40.800 0.036 0.000 1.038 96 D HN 0.135 nan 8.370 nan 0.000 0.513 97 I N 1.340 121.958 120.570 0.081 0.000 2.194 97 I HA -0.319 3.864 4.170 0.022 0.000 0.246 97 I C 2.133 178.321 176.117 0.119 0.000 1.093 97 I CA 0.870 62.243 61.300 0.122 0.000 1.355 97 I CB -0.087 38.007 38.000 0.157 0.000 1.046 97 I HN 0.265 nan 8.210 nan 0.000 0.413 98 S N 0.277 116.030 115.700 0.089 0.000 2.442 98 S HA -0.143 4.340 4.470 0.022 0.000 0.236 98 S C 2.097 176.739 174.600 0.070 0.000 1.007 98 S CA 1.448 59.696 58.200 0.080 0.000 0.965 98 S CB -0.311 62.920 63.200 0.051 0.000 0.773 98 S HN 0.657 nan 8.310 nan 0.000 0.504 99 S N 1.234 116.974 115.700 0.067 0.000 2.481 99 S HA 0.143 4.626 4.470 0.022 0.000 0.231 99 S C 1.147 175.787 174.600 0.068 0.000 0.996 99 S CA 0.273 58.511 58.200 0.062 0.000 0.942 99 S CB -0.523 62.715 63.200 0.063 0.000 0.768 99 S HN 0.423 nan 8.310 nan 0.000 0.520 100 G N 0.616 109.462 108.800 0.076 0.000 2.634 100 G HA2 0.439 4.412 3.960 0.022 0.000 0.255 100 G HA3 0.439 4.412 3.960 0.022 0.000 0.255 100 G C -0.719 174.210 174.900 0.049 0.000 1.205 100 G CA -0.465 44.674 45.100 0.065 0.000 0.884 100 G HN 0.255 nan 8.290 nan 0.000 0.549 101 T N 0.838 115.412 114.554 0.033 0.000 2.727 101 T HA 0.307 4.670 4.350 0.022 0.000 0.298 101 T C 0.328 175.032 174.700 0.006 0.000 0.942 101 T CA -0.228 61.888 62.100 0.026 0.000 0.997 101 T CB 1.020 69.901 68.868 0.022 0.000 0.917 101 T HN 0.267 nan 8.240 nan 0.000 0.487 102 V N 6.428 126.358 119.914 0.026 0.000 2.439 102 V HA 0.135 4.268 4.120 0.022 0.000 0.271 102 V C 1.273 177.380 176.094 0.022 0.000 1.040 102 V CA 0.074 62.385 62.300 0.018 0.000 1.002 102 V CB 0.344 32.243 31.823 0.126 0.000 1.000 102 V HN 0.865 nan 8.190 nan 0.000 0.477 103 L N 3.014 124.230 121.223 -0.012 0.000 2.253 103 L HA 0.175 4.528 4.340 0.022 0.000 0.205 103 L C 0.803 177.684 176.870 0.018 0.000 1.078 103 L CA 0.756 55.602 54.840 0.010 0.000 0.805 103 L CB 0.130 42.194 42.059 0.008 0.000 0.963 103 L HN 0.583 nan 8.230 nan 0.000 0.459 104 S N -0.150 115.553 115.700 0.005 0.000 2.774 104 S HA 0.220 4.703 4.470 0.022 0.000 0.297 104 S C -0.782 173.885 174.600 0.112 0.000 1.143 104 S CA -0.769 57.423 58.200 -0.014 0.000 1.090 104 S CB 1.601 64.717 63.200 -0.139 0.000 1.019 104 S HN 0.039 nan 8.310 nan 0.000 0.482 105 D N 1.452 121.932 120.400 0.133 0.000 2.400 105 D HA 0.016 4.669 4.640 0.022 0.000 0.238 105 D C -0.249 176.200 176.300 0.249 0.000 1.157 105 D CA -0.043 54.114 54.000 0.262 0.000 0.889 105 D CB 0.343 41.240 40.800 0.162 0.000 1.199 105 D HN 0.499 nan 8.370 nan 0.000 0.436 106 Y N 2.514 122.881 120.300 0.112 0.000 2.729 106 Y HA 0.193 4.756 4.550 0.021 0.000 0.331 106 Y C -0.620 175.255 175.900 -0.043 0.000 1.208 106 Y CA 0.236 58.237 58.100 -0.165 0.000 1.521 106 Y CB 0.249 38.333 38.460 -0.626 0.000 1.233 106 Y HN 0.011 nan 8.280 nan 0.000 0.539 107 V N 7.434 127.010 119.914 -0.563 0.000 2.448 107 V HA 0.507 4.640 4.120 0.022 0.000 0.295 107 V C 0.715 176.460 176.094 -0.583 0.000 1.025 107 V CA -0.446 61.628 62.300 -0.375 0.000 0.859 107 V CB 1.260 33.004 31.823 -0.131 0.000 0.988 107 V HN 1.026 nan 8.190 nan 0.000 0.431 108 G N 2.785 111.378 108.800 -0.344 0.000 2.588 108 G HA2 0.327 4.300 3.960 0.022 0.000 0.278 108 G HA3 0.327 4.300 3.960 0.022 0.000 0.278 108 G C 0.124 174.933 174.900 -0.151 0.000 1.307 108 G CA -0.377 44.610 45.100 -0.188 0.000 1.016 108 G HN 0.655 nan 8.290 nan 0.000 0.503 109 S N -0.996 114.515 115.700 -0.314 0.000 2.533 109 S HA 0.429 4.912 4.470 0.022 0.000 0.282 109 S C 0.746 175.184 174.600 -0.271 0.000 1.304 109 S CA 0.344 58.208 58.200 -0.559 0.000 1.063 109 S CB 1.161 63.818 63.200 -0.906 0.000 0.881 109 S HN 0.998 nan 8.310 nan 0.000 0.493 110 G N 4.080 112.757 108.800 -0.205 0.000 4.956 110 G HA2 0.349 4.322 3.960 0.022 0.000 0.290 110 G HA3 0.349 4.322 3.960 0.022 0.000 0.290 110 G C -2.958 171.929 174.900 -0.023 0.000 1.352 110 G CA -1.100 43.883 45.100 -0.194 0.000 0.983 110 G HN 0.436 nan 8.290 nan 0.000 0.581 111 P HA 0.211 nan 4.420 nan 0.000 0.266 111 P C -2.802 174.545 177.300 0.079 0.000 1.215 111 P CA -1.224 61.681 63.100 -0.325 0.000 0.763 111 P CB 1.365 32.887 31.700 -0.297 0.000 0.806 112 P HA 0.130 nan 4.420 nan 0.000 0.271 112 P C 0.112 177.499 177.300 0.145 0.000 1.218 112 P CA -0.162 63.032 63.100 0.156 0.000 0.780 112 P CB 0.470 32.180 31.700 0.017 0.000 0.901 113 K N 1.767 122.114 120.400 -0.088 0.000 2.451 113 K HA 0.229 4.562 4.320 0.022 0.000 0.280 113 K C 1.170 177.630 176.600 -0.234 0.000 1.020 113 K CA 1.087 57.068 56.287 -0.511 0.000 1.008 113 K CB -0.689 31.084 32.500 -1.211 0.000 0.917 113 K HN 0.771 nan 8.250 nan 0.000 0.478 114 G N 2.240 110.954 108.800 -0.144 0.000 2.176 114 G HA2 -0.301 3.672 3.960 0.022 0.000 0.253 114 G HA3 -0.301 3.672 3.960 0.022 0.000 0.253 114 G C 0.586 175.479 174.900 -0.011 0.000 0.979 114 G CA 0.687 45.736 45.100 -0.084 0.000 0.641 114 G HN 0.752 nan 8.290 nan 0.000 0.530 115 T N -0.986 113.602 114.554 0.057 0.000 3.144 115 T HA 0.521 4.884 4.350 0.022 0.000 0.249 115 T C 1.925 176.682 174.700 0.096 0.000 1.089 115 T CA 1.227 63.382 62.100 0.091 0.000 0.989 115 T CB 0.386 69.379 68.868 0.208 0.000 0.992 115 T HN 2.344 nan 8.240 nan 0.000 0.540 116 G N 1.642 110.508 108.800 0.111 0.000 2.698 116 G HA2 -0.178 3.795 3.960 0.022 0.000 0.233 116 G HA3 -0.178 3.795 3.960 0.022 0.000 0.233 116 G C -0.552 174.455 174.900 0.178 0.000 1.352 116 G CA -0.466 44.689 45.100 0.092 0.000 0.879 116 G HN 0.644 nan 8.290 nan 0.000 0.567 117 L N 1.271 122.556 121.223 0.104 0.000 2.397 117 L HA 0.392 4.746 4.340 0.022 0.000 0.271 117 L C 0.857 177.762 176.870 0.059 0.000 1.148 117 L CA -0.353 54.571 54.840 0.140 0.000 0.825 117 L CB 0.594 42.696 42.059 0.071 0.000 1.117 117 L HN 0.555 nan 8.230 nan 0.000 0.456 118 H N 3.051 122.093 119.070 -0.047 0.000 2.524 118 H HA 0.374 4.943 4.556 0.022 0.000 0.353 118 H C -0.623 174.465 175.328 -0.401 0.000 1.136 118 H CA -1.000 54.898 56.048 -0.250 0.000 1.193 118 H CB 1.679 31.206 29.762 -0.391 0.000 1.558 118 H HN 0.465 nan 8.280 nan 0.000 0.515 119 R N 2.633 122.915 120.500 -0.363 0.000 2.248 119 R HA 0.141 4.494 4.340 0.022 0.000 0.328 119 R C -1.012 174.911 176.300 -0.629 0.000 1.067 119 R CA -0.188 55.687 56.100 -0.376 0.000 0.924 119 R CB 0.209 30.343 30.300 -0.275 0.000 1.013 119 R HN 0.437 nan 8.270 nan 0.000 0.454 120 Y N 2.035 122.050 120.300 -0.475 0.000 2.385 120 Y HA 0.234 4.797 4.550 0.021 0.000 0.341 120 Y C 0.055 175.667 175.900 -0.480 0.000 0.965 120 Y CA -0.758 56.941 58.100 -0.667 0.000 1.180 120 Y CB 1.349 39.016 38.460 -1.321 0.000 1.139 120 Y HN 0.224 nan 8.280 nan 0.000 0.502 121 V N 3.569 123.374 119.914 -0.181 0.000 2.370 121 V HA 0.222 4.355 4.120 0.022 0.000 0.283 121 V C -0.694 175.443 176.094 0.073 0.000 1.023 121 V CA -1.251 61.040 62.300 -0.014 0.000 0.857 121 V CB 0.512 32.342 31.823 0.010 0.000 0.985 121 V HN 0.691 nan 8.190 nan 0.000 0.443 122 W N 5.481 126.916 121.300 0.224 0.000 2.361 122 W HA 0.726 5.398 4.660 0.019 0.000 0.309 122 W C -0.408 176.207 176.519 0.160 0.000 1.122 122 W CA -0.354 57.126 57.345 0.225 0.000 1.208 122 W CB 1.227 30.831 29.460 0.239 0.000 1.246 122 W HN 0.357 nan 8.180 nan 0.000 0.490 123 L N 4.026 125.465 121.223 0.360 0.000 2.431 123 L HA 0.658 5.011 4.340 0.022 0.000 0.266 123 L C -0.739 176.063 176.870 -0.114 0.000 0.978 123 L CA -1.236 53.638 54.840 0.056 0.000 0.822 123 L CB 1.893 43.975 42.059 0.039 0.000 1.310 123 L HN -0.011 nan 8.230 nan 0.000 0.409 124 V N 2.257 121.924 119.914 -0.412 0.000 2.540 124 V HA 0.484 4.617 4.120 0.022 0.000 0.302 124 V C -1.232 174.568 176.094 -0.490 0.000 1.035 124 V CA -0.645 61.401 62.300 -0.423 0.000 0.873 124 V CB 1.756 33.115 31.823 -0.774 0.000 0.992 124 V HN 0.431 nan 8.190 nan 0.000 0.428 125 Y N 1.638 121.971 120.300 0.054 0.000 2.409 125 Y HA 0.467 5.030 4.550 0.023 0.000 0.343 125 Y C 0.325 176.320 175.900 0.159 0.000 0.973 125 Y CA -0.722 57.436 58.100 0.096 0.000 1.064 125 Y CB 1.623 40.149 38.460 0.110 0.000 1.207 125 Y HN 0.648 nan 8.280 nan 0.000 0.452 126 E N 3.332 123.692 120.200 0.266 0.000 2.316 126 E HA 0.180 4.543 4.350 0.022 0.000 0.275 126 E C -1.045 175.566 176.600 0.018 0.000 1.029 126 E CA -0.367 56.083 56.400 0.084 0.000 0.871 126 E CB 0.718 30.483 29.700 0.107 0.000 1.022 126 E HN 0.662 nan 8.360 nan 0.000 0.418 127 Q N 3.073 122.807 119.800 -0.110 0.000 2.226 127 Q HA 0.185 4.538 4.340 0.022 0.000 0.256 127 Q C -0.441 175.513 176.000 -0.078 0.000 0.962 127 Q CA -0.821 54.946 55.803 -0.059 0.000 0.887 127 Q CB 1.513 30.220 28.738 -0.051 0.000 1.282 127 Q HN 0.556 nan 8.270 nan 0.000 0.449 128 D N 0.330 120.707 120.400 -0.037 0.000 2.355 128 D HA 0.029 4.682 4.640 0.022 0.000 0.206 128 D C 0.333 176.616 176.300 -0.028 0.000 1.010 128 D CA 0.693 54.675 54.000 -0.031 0.000 0.875 128 D CB 0.725 41.517 40.800 -0.013 0.000 0.966 128 D HN 0.437 nan 8.370 nan 0.000 0.512 129 R N 0.245 120.730 120.500 -0.024 0.000 2.733 129 R HA 0.417 4.770 4.340 0.022 0.000 0.272 129 R C -3.321 172.970 176.300 -0.014 0.000 1.029 129 R CA -1.428 54.663 56.100 -0.015 0.000 0.888 129 R CB 0.510 30.806 30.300 -0.006 0.000 1.251 129 R HN -0.342 nan 8.270 nan 0.000 0.464 130 P HA 0.163 nan 4.420 nan 0.000 0.268 130 P C -0.525 176.769 177.300 -0.011 0.000 1.204 130 P CA -0.102 62.994 63.100 -0.006 0.000 0.768 130 P CB 0.439 32.140 31.700 0.001 0.000 0.842 131 L N 3.069 124.272 121.223 -0.033 0.000 2.360 131 L HA 0.419 4.772 4.340 0.022 0.000 0.271 131 L C 0.818 177.658 176.870 -0.050 0.000 1.057 131 L CA -0.494 54.308 54.840 -0.064 0.000 0.803 131 L CB 0.815 42.747 42.059 -0.211 0.000 1.207 131 L HN 0.219 nan 8.230 nan 0.000 0.445 132 K N 1.648 122.040 120.400 -0.012 0.000 2.540 132 K HA 0.372 4.705 4.320 0.022 0.000 0.218 132 K C -1.377 175.262 176.600 0.064 0.000 1.017 132 K CA -0.456 55.845 56.287 0.023 0.000 1.029 132 K CB 0.964 33.492 32.500 0.047 0.000 1.348 132 K HN 0.521 nan 8.250 nan 0.000 0.508 133 C N 2.052 121.347 119.300 -0.010 0.000 2.388 133 C HA 0.131 4.604 4.460 0.022 0.000 0.362 133 C C 1.408 176.477 174.990 0.132 0.000 1.266 133 C CA -0.736 58.315 59.018 0.054 0.000 2.028 133 C CB 0.320 28.009 27.740 -0.086 0.000 2.440 133 C HN 0.816 nan 8.230 nan 0.000 0.547 134 D N 0.138 120.657 120.400 0.198 0.000 2.339 134 D HA -0.007 4.646 4.640 0.022 0.000 0.217 134 D C 0.079 176.449 176.300 0.117 0.000 1.050 134 D CA 0.095 54.169 54.000 0.124 0.000 0.856 134 D CB -0.245 40.610 40.800 0.092 0.000 0.922 134 D HN 0.500 nan 8.370 nan 0.000 0.518 135 E N 2.427 122.730 120.200 0.172 0.000 2.493 135 E HA 0.180 4.543 4.350 0.022 0.000 0.255 135 E C -2.149 174.498 176.600 0.078 0.000 0.999 135 E CA -1.166 55.321 56.400 0.145 0.000 0.934 135 E CB 0.130 29.967 29.700 0.229 0.000 0.940 135 E HN 0.208 nan 8.360 nan 0.000 0.473 136 P HA -0.039 nan 4.420 nan 0.000 0.265 136 P C -0.394 176.922 177.300 0.027 0.000 1.187 136 P CA -0.053 63.052 63.100 0.008 0.000 0.766 136 P CB 0.422 32.094 31.700 -0.047 0.000 0.820 137 I N 3.079 123.667 120.570 0.031 0.000 2.496 137 I HA 0.117 4.300 4.170 0.022 0.000 0.285 137 I C 0.528 176.666 176.117 0.036 0.000 1.080 137 I CA 0.087 61.409 61.300 0.036 0.000 1.404 137 I CB -0.745 37.277 38.000 0.037 0.000 1.403 137 I HN 0.207 nan 8.210 nan 0.000 0.539 138 L N 5.774 127.013 121.223 0.027 0.000 2.329 138 L HA 0.397 4.751 4.340 0.022 0.000 0.279 138 L C 0.742 177.617 176.870 0.008 0.000 1.014 138 L CA -0.549 54.297 54.840 0.010 0.000 0.814 138 L CB 1.834 43.868 42.059 -0.042 0.000 1.257 138 L HN 0.736 nan 8.230 nan 0.000 0.424 139 S N 0.397 116.103 115.700 0.010 0.000 2.645 139 S HA 0.180 4.663 4.470 0.022 0.000 0.266 139 S C 0.430 175.030 174.600 0.001 0.000 1.258 139 S CA -0.634 57.578 58.200 0.019 0.000 0.990 139 S CB 0.968 64.181 63.200 0.021 0.000 0.967 139 S HN 0.741 nan 8.310 nan 0.000 0.556 140 N N -0.341 118.371 118.700 0.020 0.000 2.279 140 N HA 0.142 4.895 4.740 0.022 0.000 0.226 140 N C 0.212 175.725 175.510 0.006 0.000 1.126 140 N CA -0.430 52.625 53.050 0.008 0.000 0.846 140 N CB -0.230 38.276 38.487 0.031 0.000 1.050 140 N HN 0.626 nan 8.380 nan 0.000 0.502 141 R N -0.660 119.843 120.500 0.006 0.000 2.586 141 R HA 0.278 4.631 4.340 0.022 0.000 0.336 141 R C -0.576 175.726 176.300 0.003 0.000 1.060 141 R CA -0.180 55.924 56.100 0.006 0.000 1.079 141 R CB 0.409 30.717 30.300 0.012 0.000 1.317 141 R HN 0.167 nan 8.270 nan 0.000 0.568 142 S N -1.851 113.848 115.700 -0.002 0.000 2.537 142 S HA 0.360 4.843 4.470 0.022 0.000 0.271 142 S C 0.227 174.822 174.600 -0.009 0.000 1.148 142 S CA -0.576 57.620 58.200 -0.006 0.000 0.868 142 S CB 1.605 64.790 63.200 -0.025 0.000 1.115 142 S HN 0.226 nan 8.310 nan 0.000 0.461 143 G N 1.554 110.372 108.800 0.030 0.000 3.141 143 G HA2 0.176 4.149 3.960 0.022 0.000 0.218 143 G HA3 0.176 4.149 3.960 0.022 0.000 0.218 143 G C -0.229 174.578 174.900 -0.155 0.000 1.170 143 G CA -0.210 44.930 45.100 0.067 0.000 0.769 143 G HN 0.671 nan 8.290 nan 0.000 0.546 144 D N 0.712 121.000 120.400 -0.188 0.000 2.443 144 D HA 0.171 4.824 4.640 0.022 0.000 0.239 144 D C 0.697 176.784 176.300 -0.355 0.000 1.136 144 D CA 0.323 54.106 54.000 -0.363 0.000 0.879 144 D CB 0.181 40.724 40.800 -0.428 0.000 1.195 144 D HN 0.529 nan 8.370 nan 0.000 0.443 145 H N -0.146 118.840 119.070 -0.139 0.000 2.921 145 H HA -0.193 4.375 4.556 0.022 0.000 0.281 145 H C 1.219 176.444 175.328 -0.172 0.000 1.165 145 H CA 0.628 56.607 56.048 -0.114 0.000 1.151 145 H CB -0.484 29.249 29.762 -0.048 0.000 1.311 145 H HN 0.257 nan 8.280 nan 0.000 0.361 146 R N 0.339 120.608 120.500 -0.384 0.000 2.156 146 R HA 0.155 4.508 4.340 0.022 0.000 0.207 146 R C 1.620 177.556 176.300 -0.606 0.000 1.040 146 R CA 0.925 56.552 56.100 -0.789 0.000 1.013 146 R CB 0.320 29.432 30.300 -1.980 0.000 0.931 146 R HN 0.300 nan 8.270 nan 0.000 0.465 147 G N 0.487 109.002 108.800 -0.475 0.000 2.547 147 G HA2 0.209 4.183 3.960 0.022 0.000 0.291 147 G HA3 0.209 4.183 3.960 0.022 0.000 0.291 147 G C -0.094 174.840 174.900 0.056 0.000 1.211 147 G CA -0.350 44.675 45.100 -0.124 0.000 0.950 147 G HN -0.042 nan 8.290 nan 0.000 0.504 148 K N -1.854 118.639 120.400 0.156 0.000 3.160 148 K HA -0.198 4.136 4.320 0.022 0.000 0.280 148 K C -0.264 176.406 176.600 0.116 0.000 1.154 148 K CA 0.474 56.840 56.287 0.133 0.000 0.822 148 K CB -1.501 31.055 32.500 0.093 0.000 1.239 148 K HN 0.386 nan 8.250 nan 0.000 0.489 149 F N 1.403 121.345 119.950 -0.013 0.000 2.375 149 F HA 0.322 4.861 4.527 0.021 0.000 0.333 149 F C 0.479 176.266 175.800 -0.023 0.000 1.104 149 F CA -0.278 57.660 58.000 -0.103 0.000 1.149 149 F CB 0.746 39.589 39.000 -0.262 0.000 1.190 149 F HN -0.201 nan 8.300 nan 0.000 0.533 150 K N 6.184 126.188 120.400 -0.660 0.000 2.621 150 K HA 0.193 4.526 4.320 0.022 0.000 0.233 150 K C 0.411 176.747 176.600 -0.441 0.000 0.972 150 K CA -0.328 55.768 56.287 -0.319 0.000 0.988 150 K CB 1.200 33.587 32.500 -0.189 0.000 1.187 150 K HN 0.641 nan 8.250 nan 0.000 0.471 151 V N 2.545 122.390 119.914 -0.114 0.000 2.324 151 V HA -0.326 3.807 4.120 0.022 0.000 0.250 151 V C 1.992 178.145 176.094 0.099 0.000 1.060 151 V CA 2.875 65.249 62.300 0.123 0.000 1.042 151 V CB -0.163 31.899 31.823 0.399 0.000 0.650 151 V HN 0.817 nan 8.190 nan 0.000 0.450 152 A N -1.173 121.695 122.820 0.081 0.000 1.933 152 A HA -0.182 4.151 4.320 0.022 0.000 0.218 152 A C 2.428 179.999 177.584 -0.022 0.000 1.175 152 A CA 2.340 54.412 52.037 0.058 0.000 0.628 152 A CB -0.704 18.344 19.000 0.079 0.000 0.814 152 A HN 0.603 nan 8.150 nan 0.000 0.444 153 S N -1.265 114.396 115.700 -0.065 0.000 2.371 153 S HA -0.056 4.427 4.470 0.022 0.000 0.224 153 S C 1.638 176.175 174.600 -0.105 0.000 1.029 153 S CA 1.163 59.303 58.200 -0.100 0.000 0.978 153 S CB -0.493 62.634 63.200 -0.123 0.000 0.833 153 S HN 0.654 nan 8.310 nan 0.000 0.466 154 F N 3.959 123.755 119.950 -0.257 0.000 2.069 154 F HA -0.235 4.305 4.527 0.021 0.000 0.298 154 F C 2.303 178.074 175.800 -0.048 0.000 1.113 154 F CA 2.016 59.925 58.000 -0.151 0.000 1.214 154 F CB -0.364 38.541 39.000 -0.158 0.000 0.978 154 F HN 0.111 nan 8.300 nan 0.000 0.474 155 R N 0.690 121.154 120.500 -0.060 0.000 2.092 155 R HA -0.096 4.257 4.340 0.022 0.000 0.231 155 R C 1.863 178.008 176.300 -0.259 0.000 1.119 155 R CA 1.923 57.837 56.100 -0.309 0.000 0.970 155 R CB -1.020 28.844 30.300 -0.727 0.000 0.864 155 R HN 0.242 nan 8.270 nan 0.000 0.440 156 K N 0.697 120.985 120.400 -0.186 0.000 2.217 156 K HA -0.052 4.282 4.320 0.022 0.000 0.202 156 K C 1.966 178.440 176.600 -0.210 0.000 1.051 156 K CA 1.248 57.442 56.287 -0.154 0.000 0.952 156 K CB -0.087 32.350 32.500 -0.105 0.000 0.736 156 K HN 0.272 nan 8.250 nan 0.000 0.453 157 K N 0.539 120.761 120.400 -0.298 0.000 2.103 157 K HA -0.167 4.166 4.320 0.022 0.000 0.207 157 K C 0.797 177.038 176.600 -0.599 0.000 1.048 157 K CA 1.445 57.463 56.287 -0.448 0.000 0.930 157 K CB -0.003 32.161 32.500 -0.559 0.000 0.716 157 K HN 0.140 nan 8.250 nan 0.000 0.444 158 Y N 1.354 121.439 120.300 -0.358 0.000 2.495 158 Y HA 0.151 4.714 4.550 0.021 0.000 0.293 158 Y C -0.309 175.468 175.900 -0.204 0.000 1.186 158 Y CA 0.126 58.044 58.100 -0.302 0.000 1.266 158 Y CB 0.165 38.377 38.460 -0.413 0.000 1.101 158 Y HN 0.179 nan 8.280 nan 0.000 0.517 159 E N -0.035 120.099 120.200 -0.110 0.000 2.586 159 E HA -0.236 4.127 4.350 0.022 0.000 0.259 159 E C -0.680 175.893 176.600 -0.044 0.000 1.107 159 E CA 0.096 56.453 56.400 -0.072 0.000 0.754 159 E CB -1.601 28.068 29.700 -0.052 0.000 1.335 159 E HN 0.445 nan 8.360 nan 0.000 0.411 160 L N 0.587 121.772 121.223 -0.064 0.000 2.350 160 L HA 0.374 4.727 4.340 0.022 0.000 0.275 160 L C 1.289 178.163 176.870 0.007 0.000 1.099 160 L CA -0.353 54.468 54.840 -0.032 0.000 0.808 160 L CB 0.740 42.735 42.059 -0.108 0.000 1.149 160 L HN 0.050 nan 8.230 nan 0.000 0.442 161 R N 1.053 121.596 120.500 0.072 0.000 2.652 161 R HA 0.476 4.829 4.340 0.022 0.000 0.272 161 R C 0.096 176.495 176.300 0.164 0.000 1.162 161 R CA -0.577 55.573 56.100 0.083 0.000 1.199 161 R CB 0.377 30.718 30.300 0.068 0.000 1.166 161 R HN 0.748 nan 8.270 nan 0.000 0.597 162 A N 2.159 125.052 122.820 0.121 0.000 2.507 162 A HA 0.142 4.475 4.320 0.022 0.000 0.235 162 A C -1.973 175.690 177.584 0.131 0.000 1.070 162 A CA -0.935 51.187 52.037 0.141 0.000 0.768 162 A CB -0.587 18.438 19.000 0.042 0.000 1.011 162 A HN 0.403 nan 8.150 nan 0.000 0.502 163 P HA -0.020 nan 4.420 nan 0.000 0.262 163 P C 0.813 177.972 177.300 -0.235 0.000 1.182 163 P CA 0.134 63.065 63.100 -0.282 0.000 0.761 163 P CB 0.654 32.071 31.700 -0.471 0.000 0.795 164 V N 2.483 122.274 119.914 -0.206 0.000 2.719 164 V HA 0.115 4.248 4.120 0.022 0.000 0.252 164 V C 0.690 176.657 176.094 -0.212 0.000 1.065 164 V CA 2.028 64.256 62.300 -0.121 0.000 1.086 164 V CB -0.414 31.448 31.823 0.064 0.000 0.700 164 V HN 0.771 nan 8.190 nan 0.000 0.467 165 A N -2.013 120.564 122.820 -0.405 0.000 2.606 165 A HA 0.862 5.195 4.320 0.022 0.000 0.293 165 A C -0.262 177.130 177.584 -0.320 0.000 1.082 165 A CA 0.018 51.832 52.037 -0.371 0.000 0.685 165 A CB 1.676 20.320 19.000 -0.593 0.000 1.284 165 A HN 0.942 nan 8.150 nan 0.000 0.408 166 G N -1.147 107.554 108.800 -0.164 0.000 2.387 166 G HA2 0.703 4.676 3.960 0.022 0.000 0.294 166 G HA3 0.703 4.676 3.960 0.022 0.000 0.294 166 G C -0.904 174.122 174.900 0.211 0.000 1.509 166 G CA 0.574 45.689 45.100 0.025 0.000 0.806 166 G HN 1.626 nan 8.290 nan 0.000 0.546 167 T N -2.144 112.668 114.554 0.429 0.000 2.661 167 T HA 0.627 4.990 4.350 0.022 0.000 0.305 167 T C -1.846 173.100 174.700 0.410 0.000 1.441 167 T CA 0.308 62.668 62.100 0.434 0.000 0.999 167 T CB 1.235 70.274 68.868 0.284 0.000 1.650 167 T HN 1.932 nan 8.240 nan 0.000 0.489 168 C N 2.551 122.035 119.300 0.306 0.000 2.891 168 C HA 0.884 5.357 4.460 0.022 0.000 0.342 168 C C -1.792 173.367 174.990 0.282 0.000 1.126 168 C CA -0.670 58.461 59.018 0.188 0.000 1.322 168 C CB -0.155 27.556 27.740 -0.048 0.000 1.763 168 C HN 0.884 nan 8.230 nan 0.000 0.491 169 Y N 2.851 123.289 120.300 0.229 0.000 2.562 169 Y HA 0.820 5.382 4.550 0.020 0.000 0.343 169 Y C -0.533 175.484 175.900 0.195 0.000 1.025 169 Y CA -0.891 57.328 58.100 0.200 0.000 1.082 169 Y CB 0.983 39.578 38.460 0.224 0.000 1.264 169 Y HN 0.706 nan 8.280 nan 0.000 0.478 170 Q N 1.497 121.448 119.800 0.252 0.000 2.345 170 Q HA 0.859 5.212 4.340 0.022 0.000 0.268 170 Q C -1.410 174.779 176.000 0.314 0.000 1.054 170 Q CA -1.400 54.512 55.803 0.182 0.000 0.835 170 Q CB 2.537 31.339 28.738 0.107 0.000 1.339 170 Q HN 0.974 nan 8.270 nan 0.000 0.447 171 A N 1.645 124.671 122.820 0.344 0.000 2.549 171 A HA 0.608 4.941 4.320 0.022 0.000 0.297 171 A C -1.411 176.328 177.584 0.258 0.000 1.061 171 A CA -0.765 51.436 52.037 0.274 0.000 0.690 171 A CB 1.614 20.736 19.000 0.203 0.000 1.287 171 A HN 0.783 nan 8.150 nan 0.000 0.402 172 E N 0.441 120.752 120.200 0.185 0.000 2.320 172 E HA 0.497 4.860 4.350 0.022 0.000 0.264 172 E C -0.565 176.155 176.600 0.200 0.000 0.923 172 E CA -0.918 55.609 56.400 0.212 0.000 0.796 172 E CB 1.056 30.880 29.700 0.206 0.000 1.262 172 E HN 0.702 nan 8.360 nan 0.000 0.428 173 W N 2.849 124.174 121.300 0.042 0.000 2.470 173 W HA -0.031 4.641 4.660 0.020 0.000 0.341 173 W C -0.433 176.104 176.519 0.029 0.000 1.199 173 W CA 1.396 58.755 57.345 0.023 0.000 1.339 173 W CB 0.496 29.968 29.460 0.018 0.000 1.178 173 W HN 0.722 nan 8.180 nan 0.000 0.578 174 D N 2.283 122.229 120.400 -0.756 0.000 2.626 174 D HA 0.079 4.732 4.640 0.022 0.000 0.278 174 D C 0.077 175.501 176.300 -1.460 0.000 1.211 174 D CA -0.328 53.215 54.000 -0.762 0.000 0.903 174 D CB 0.555 41.181 40.800 -0.290 0.000 1.408 174 D HN 0.381 nan 8.370 nan 0.000 0.454 175 D N -1.038 118.865 120.400 -0.828 0.000 2.371 175 D HA -0.113 4.540 4.640 0.022 0.000 0.234 175 D C 1.063 177.171 176.300 -0.321 0.000 1.049 175 D CA 0.223 53.868 54.000 -0.591 0.000 0.907 175 D CB -0.549 40.155 40.800 -0.160 0.000 0.891 175 D HN 0.411 nan 8.370 nan 0.000 0.531 176 Y N 0.755 120.803 120.300 -0.420 0.000 2.448 176 Y HA 0.094 4.657 4.550 0.021 0.000 0.289 176 Y C 1.892 177.631 175.900 -0.268 0.000 1.114 176 Y CA 0.293 58.231 58.100 -0.271 0.000 1.235 176 Y CB -0.017 38.305 38.460 -0.230 0.000 1.045 176 Y HN -0.097 nan 8.280 nan 0.000 0.554 177 V N 2.121 121.688 119.914 -0.577 0.000 2.324 177 V HA -0.255 3.878 4.120 0.022 0.000 0.250 177 V C -0.397 175.575 176.094 -0.203 0.000 1.060 177 V CA 2.427 64.440 62.300 -0.477 0.000 1.042 177 V CB -1.796 29.750 31.823 -0.462 0.000 0.650 177 V HN 0.301 nan 8.190 nan 0.000 0.450 178 P HA -0.127 nan 4.420 nan 0.000 0.216 178 P C 1.570 178.847 177.300 -0.038 0.000 1.150 178 P CA 1.226 64.371 63.100 0.076 0.000 0.837 178 P CB -0.064 31.717 31.700 0.136 0.000 0.786 179 K N -0.651 119.629 120.400 -0.201 0.000 2.057 179 K HA -0.068 4.265 4.320 0.022 0.000 0.206 179 K C 1.979 178.395 176.600 -0.307 0.000 1.050 179 K CA 0.848 57.005 56.287 -0.216 0.000 0.935 179 K CB -1.512 30.861 32.500 -0.210 0.000 0.715 179 K HN 0.134 nan 8.250 nan 0.000 0.439 180 L N 0.499 121.354 121.223 -0.613 0.000 2.079 180 L HA -0.180 4.173 4.340 0.022 0.000 0.210 180 L C 1.949 178.557 176.870 -0.438 0.000 1.081 180 L CA 1.735 56.218 54.840 -0.595 0.000 0.752 180 L CB -0.682 40.900 42.059 -0.795 0.000 0.896 180 L HN 0.104 nan 8.230 nan 0.000 0.433 181 Y N -0.004 120.181 120.300 -0.193 0.000 2.509 181 Y HA -0.086 4.477 4.550 0.021 0.000 0.293 181 Y C 2.471 178.331 175.900 -0.067 0.000 1.133 181 Y CA 1.109 59.146 58.100 -0.104 0.000 1.283 181 Y CB -0.261 38.156 38.460 -0.073 0.000 1.001 181 Y HN 0.364 nan 8.280 nan 0.000 0.555 182 E N -0.107 120.109 120.200 0.026 0.000 2.072 182 E HA -0.261 4.102 4.350 0.022 0.000 0.190 182 E C 2.049 178.646 176.600 -0.005 0.000 0.982 182 E CA 1.016 57.425 56.400 0.015 0.000 0.803 182 E CB -0.133 29.568 29.700 0.002 0.000 0.755 182 E HN 0.540 nan 8.360 nan 0.000 0.453 183 Q N 0.853 120.627 119.800 -0.045 0.000 2.124 183 Q HA -0.149 4.205 4.340 0.022 0.000 0.202 183 Q C 1.939 177.924 176.000 -0.024 0.000 0.977 183 Q CA 0.985 56.767 55.803 -0.035 0.000 0.850 183 Q CB 0.043 28.751 28.738 -0.050 0.000 0.901 183 Q HN 0.274 nan 8.270 nan 0.000 0.429 184 L N 0.967 122.167 121.223 -0.039 0.000 2.599 184 L HA 0.003 4.356 4.340 0.022 0.000 0.230 184 L C 2.242 179.138 176.870 0.043 0.000 1.141 184 L CA 0.487 55.328 54.840 0.001 0.000 0.877 184 L CB -0.107 41.946 42.059 -0.011 0.000 1.009 184 L HN 0.245 nan 8.230 nan 0.000 0.447 185 S N -0.510 115.215 115.700 0.041 0.000 2.447 185 S HA -0.027 4.456 4.470 0.022 0.000 0.233 185 S C 1.463 176.077 174.600 0.025 0.000 1.006 185 S CA 0.271 58.498 58.200 0.044 0.000 0.957 185 S CB -0.828 62.396 63.200 0.039 0.000 0.773 185 S HN 0.362 nan 8.310 nan 0.000 0.507 186 G N 0.000 108.810 108.800 0.016 0.000 5.446 186 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 186 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 186 G CA 0.000 45.105 45.100 0.008 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925