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 3nxd_1_D DATA FIRST_RESID 25 DATA SEQUENCE EVLEVKTGVD SITEVECFLT PEMGDPDEHL RGFSKSISIS DTFESDSPNR DATA SEQUENCE DMLPCYSVAR IPLPNLNEDL XXXXILMWEA VTLKTEVIGV TSLMNVHSNG DATA SEQUENCE QATHDNGAGK PVQGTSFHFF SVGGEALELQ GVLFNYRTKY PDGTIFPKNA DATA SEQUENCE TVQSQVMNTE HKAYLDKNKA YPVECWVPDP TRNENTRYFG TLTGGENVPP DATA SEQUENCE VLHITNTATT VLLDEFGVGP LCKGDNLYLS AVDVCGMFTN RSGSQQWRGL DATA SEQUENCE SRYFKVQLRK RRVKN 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.576 176.600 -0.040 0.000 1.382 25 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 25 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 26 V N 4.055 123.943 119.914 -0.043 0.000 2.370 26 V HA 0.584 4.702 4.120 -0.002 0.000 0.279 26 V C 0.281 176.362 176.094 -0.022 0.000 1.029 26 V CA -0.598 61.685 62.300 -0.028 0.000 0.870 26 V CB 0.720 32.530 31.823 -0.022 0.000 0.984 26 V HN 0.802 nan 8.190 nan 0.000 0.451 27 L N 3.218 124.428 121.223 -0.020 0.000 2.884 27 L HA 0.559 4.897 4.340 -0.002 0.000 0.199 27 L C 0.865 177.728 176.870 -0.011 0.000 1.828 27 L CA -0.321 54.509 54.840 -0.017 0.000 2.124 27 L CB 0.087 42.132 42.059 -0.022 0.000 2.736 27 L HN 0.745 nan 8.230 nan 0.000 0.592 28 E N 0.720 120.912 120.200 -0.014 0.000 2.373 28 E HA 0.171 4.520 4.350 -0.002 0.000 0.263 28 E C -0.776 175.815 176.600 -0.015 0.000 1.073 28 E CA -0.397 55.998 56.400 -0.009 0.000 0.894 28 E CB 1.053 30.747 29.700 -0.010 0.000 1.008 28 E HN 0.118 nan 8.360 nan 0.000 0.420 29 V N 2.605 122.515 119.914 -0.006 0.000 2.614 29 V HA 0.077 4.196 4.120 -0.002 0.000 0.291 29 V C 0.945 177.028 176.094 -0.017 0.000 1.049 29 V CA -0.256 62.039 62.300 -0.008 0.000 1.038 29 V CB 0.654 32.485 31.823 0.013 0.000 0.980 29 V HN 0.625 nan 8.190 nan 0.000 0.481 30 K N 2.816 123.194 120.400 -0.037 0.000 2.270 30 K HA 0.350 4.668 4.320 -0.002 0.000 0.276 30 K C 0.329 176.919 176.600 -0.016 0.000 1.023 30 K CA -0.233 56.030 56.287 -0.041 0.000 0.955 30 K CB 0.774 33.226 32.500 -0.081 0.000 0.975 30 K HN 0.973 nan 8.250 nan 0.000 0.471 31 T N -0.221 114.328 114.554 -0.009 0.000 2.938 31 T HA 0.831 5.179 4.350 -0.002 0.000 0.285 31 T C 0.272 174.978 174.700 0.008 0.000 1.028 31 T CA -0.189 61.914 62.100 0.006 0.000 1.005 31 T CB 1.682 70.554 68.868 0.008 0.000 1.157 31 T HN 0.831 nan 8.240 nan 0.000 0.550 32 G N -1.639 107.172 108.800 0.018 0.000 2.497 32 G HA2 0.375 4.333 3.960 -0.002 0.000 0.686 32 G HA3 0.375 4.333 3.960 -0.002 0.000 0.686 32 G C 0.578 175.498 174.900 0.034 0.000 1.288 32 G CA -0.232 44.881 45.100 0.021 0.000 0.899 32 G HN 1.601 nan 8.290 nan 0.000 0.608 33 V N -0.440 119.495 119.914 0.034 0.000 2.407 33 V HA 0.061 4.180 4.120 -0.002 0.000 0.248 33 V C 2.177 178.307 176.094 0.061 0.000 1.055 33 V CA 3.247 65.572 62.300 0.042 0.000 1.049 33 V CB -0.516 31.326 31.823 0.033 0.000 0.662 33 V HN 1.138 nan 8.190 nan 0.000 0.455 34 D N -0.275 120.163 120.400 0.064 0.000 2.325 34 D HA -0.011 4.628 4.640 -0.002 0.000 0.225 34 D C 1.619 177.997 176.300 0.131 0.000 1.096 34 D CA 1.032 55.089 54.000 0.095 0.000 0.844 34 D CB -0.129 40.714 40.800 0.073 0.000 0.925 34 D HN 0.613 nan 8.370 nan 0.000 0.513 35 S N -0.690 115.072 115.700 0.103 0.000 2.575 35 S HA 0.209 4.678 4.470 -0.002 0.000 0.215 35 S C 0.484 175.221 174.600 0.229 0.000 0.966 35 S CA -0.471 57.781 58.200 0.086 0.000 0.911 35 S CB -0.239 62.977 63.200 0.027 0.000 0.780 35 S HN 0.106 nan 8.310 nan 0.000 0.514 36 I N 0.586 121.322 120.570 0.278 0.000 2.646 36 I HA 0.598 4.766 4.170 -0.002 0.000 0.299 36 I C -0.027 176.217 176.117 0.211 0.000 1.036 36 I CA -0.067 61.406 61.300 0.288 0.000 1.074 36 I CB 2.467 40.551 38.000 0.140 0.000 1.258 36 I HN 0.029 nan 8.210 nan 0.000 0.430 37 T N 3.583 118.143 114.554 0.010 0.000 2.864 37 T HA 0.503 4.852 4.350 -0.002 0.000 0.299 37 T C -1.719 172.854 174.700 -0.211 0.000 1.166 37 T CA -0.555 61.398 62.100 -0.245 0.000 1.007 37 T CB 1.545 69.974 68.868 -0.732 0.000 1.219 37 T HN 0.668 nan 8.240 nan 0.000 0.506 38 E N 1.548 121.633 120.200 -0.191 0.000 2.272 38 E HA 0.652 5.001 4.350 -0.002 0.000 0.269 38 E C -1.717 174.789 176.600 -0.156 0.000 0.877 38 E CA -0.716 55.604 56.400 -0.133 0.000 0.755 38 E CB 1.884 31.545 29.700 -0.066 0.000 1.192 38 E HN 0.376 nan 8.360 nan 0.000 0.422 39 V N 3.819 123.647 119.914 -0.142 0.000 2.448 39 V HA 0.392 4.510 4.120 -0.002 0.000 0.295 39 V C -0.597 175.432 176.094 -0.109 0.000 1.025 39 V CA -0.559 61.656 62.300 -0.141 0.000 0.859 39 V CB 1.637 33.358 31.823 -0.171 0.000 0.988 39 V HN 0.715 nan 8.190 nan 0.000 0.431 40 E N 3.919 124.067 120.200 -0.086 0.000 2.246 40 E HA 0.718 5.067 4.350 -0.002 0.000 0.266 40 E C -1.105 175.473 176.600 -0.036 0.000 0.880 40 E CA -0.374 55.990 56.400 -0.061 0.000 0.762 40 E CB 1.921 31.644 29.700 0.039 0.000 1.180 40 E HN 0.985 nan 8.360 nan 0.000 0.416 41 C N 1.659 120.932 119.300 -0.045 0.000 3.295 41 C HA 0.806 5.264 4.460 -0.002 0.000 0.341 41 C C -1.648 173.427 174.990 0.142 0.000 1.418 41 C CA -1.207 57.799 59.018 -0.020 0.000 1.240 41 C CB 0.132 27.771 27.740 -0.169 0.000 1.562 41 C HN 0.705 nan 8.230 nan 0.000 0.457 42 F N -0.123 119.896 119.950 0.115 0.000 2.551 42 F HA 0.895 5.421 4.527 -0.003 0.000 0.316 42 F C -1.341 174.542 175.800 0.139 0.000 1.089 42 F CA -1.398 56.706 58.000 0.173 0.000 0.915 42 F CB 0.872 39.970 39.000 0.163 0.000 1.186 42 F HN 0.469 nan 8.300 nan 0.000 0.456 43 L N 3.121 124.556 121.223 0.353 0.000 2.287 43 L HA 0.480 4.819 4.340 -0.002 0.000 0.287 43 L C 0.290 177.348 176.870 0.314 0.000 1.022 43 L CA -0.359 54.624 54.840 0.239 0.000 0.814 43 L CB 1.701 43.907 42.059 0.245 0.000 1.217 43 L HN 0.927 nan 8.230 nan 0.000 0.420 44 T N 1.927 116.648 114.554 0.278 0.000 2.913 44 T HA 0.515 4.864 4.350 -0.002 0.000 0.297 44 T C -2.402 172.400 174.700 0.171 0.000 1.029 44 T CA -1.505 60.741 62.100 0.243 0.000 1.104 44 T CB 0.869 69.874 68.868 0.228 0.000 0.964 44 T HN 0.334 nan 8.240 nan 0.000 0.532 45 P HA 0.317 nan 4.420 nan 0.000 0.277 45 P C -0.704 176.654 177.300 0.096 0.000 1.240 45 P CA -0.396 62.767 63.100 0.105 0.000 0.798 45 P CB 0.635 32.376 31.700 0.068 0.000 0.979 46 E N 2.649 122.902 120.200 0.087 0.000 2.683 46 E HA 0.219 4.567 4.350 -0.002 0.000 0.224 46 E C 0.452 177.095 176.600 0.071 0.000 1.046 46 E CA -0.506 55.947 56.400 0.088 0.000 0.811 46 E CB 0.916 30.677 29.700 0.102 0.000 1.296 46 E HN 0.362 nan 8.360 nan 0.000 0.421 47 M N -0.536 119.112 119.600 0.080 0.000 2.510 47 M HA 0.184 4.662 4.480 -0.002 0.000 0.256 47 M C 1.172 177.551 176.300 0.132 0.000 1.132 47 M CA 0.650 56.003 55.300 0.089 0.000 1.105 47 M CB 0.312 32.979 32.600 0.112 0.000 1.375 47 M HN 0.592 nan 8.290 nan 0.000 0.477 48 G N -0.237 108.639 108.800 0.128 0.000 3.006 48 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.195 48 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.195 48 G C -0.387 174.588 174.900 0.124 0.000 1.034 48 G CA -0.241 44.937 45.100 0.131 0.000 0.807 48 G HN 0.322 nan 8.290 nan 0.000 0.469 49 D N 0.922 121.410 120.400 0.145 0.000 2.890 49 D HA -0.128 4.510 4.640 -0.002 0.000 0.226 49 D C -0.715 175.646 176.300 0.102 0.000 1.207 49 D CA 1.137 55.217 54.000 0.132 0.000 0.764 49 D CB -0.445 40.418 40.800 0.105 0.000 0.948 49 D HN 0.470 nan 8.370 nan 0.000 0.404 50 P HA -0.132 nan 4.420 nan 0.000 0.218 50 P C 0.362 177.692 177.300 0.049 0.000 1.149 50 P CA 1.526 64.673 63.100 0.078 0.000 0.817 50 P CB 0.401 32.151 31.700 0.084 0.000 0.785 51 D N -2.019 118.406 120.400 0.041 0.000 2.744 51 D HA 0.015 4.654 4.640 -0.002 0.000 0.304 51 D C 0.895 177.168 176.300 -0.045 0.000 1.179 51 D CA -0.761 53.239 54.000 0.001 0.000 1.024 51 D CB -0.019 40.790 40.800 0.015 0.000 1.453 51 D HN -0.027 nan 8.370 nan 0.000 0.529 52 E N -0.966 119.135 120.200 -0.165 0.000 2.409 52 E HA -0.203 4.145 4.350 -0.002 0.000 0.198 52 E C 0.255 176.664 176.600 -0.319 0.000 1.024 52 E CA 0.919 57.160 56.400 -0.266 0.000 0.861 52 E CB -0.389 29.090 29.700 -0.368 0.000 0.788 52 E HN 0.458 nan 8.360 nan 0.000 0.521 53 H N -0.113 118.961 119.070 0.007 0.000 2.652 53 H HA 0.289 4.844 4.556 -0.003 0.000 0.274 53 H C 0.858 176.177 175.328 -0.014 0.000 1.021 53 H CA 0.095 56.137 56.048 -0.010 0.000 1.187 53 H CB 0.755 30.494 29.762 -0.039 0.000 1.505 53 H HN 0.151 nan 8.280 nan 0.000 0.530 54 L N 1.414 122.695 121.223 0.098 0.000 3.218 54 L HA 0.230 4.568 4.340 -0.002 0.000 0.279 54 L C 0.541 177.572 176.870 0.269 0.000 1.287 54 L CA -0.452 54.455 54.840 0.111 0.000 1.024 54 L CB 0.560 42.628 42.059 0.014 0.000 1.409 54 L HN -0.135 nan 8.230 nan 0.000 0.580 55 R N 0.985 121.612 120.500 0.211 0.000 2.502 55 R HA 0.284 4.623 4.340 -0.002 0.000 0.292 55 R C 1.238 177.680 176.300 0.238 0.000 0.998 55 R CA 1.465 57.678 56.100 0.188 0.000 1.056 55 R CB 0.230 30.605 30.300 0.126 0.000 0.939 55 R HN 0.382 nan 8.270 nan 0.000 0.411 56 G N 2.628 111.523 108.800 0.159 0.000 2.213 56 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.236 56 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.236 56 G C -0.198 174.636 174.900 -0.111 0.000 0.991 56 G CA -0.029 45.078 45.100 0.012 0.000 0.629 56 G HN 0.485 nan 8.290 nan 0.000 0.517 57 F N 1.600 121.602 119.950 0.086 0.000 2.523 57 F HA 0.708 5.234 4.527 -0.003 0.000 0.329 57 F C 0.973 176.859 175.800 0.144 0.000 1.061 57 F CA -0.247 57.824 58.000 0.117 0.000 0.967 57 F CB 1.961 41.015 39.000 0.090 0.000 1.218 57 F HN 0.235 nan 8.300 nan 0.000 0.480 58 S N 0.866 116.799 115.700 0.389 0.000 2.693 58 S HA 0.404 4.873 4.470 -0.002 0.000 0.276 58 S C -0.374 174.378 174.600 0.254 0.000 1.192 58 S CA -1.006 57.385 58.200 0.318 0.000 0.994 58 S CB 1.316 64.777 63.200 0.435 0.000 1.012 58 S HN 0.660 nan 8.310 nan 0.000 0.550 59 K N 0.603 121.114 120.400 0.186 0.000 2.380 59 K HA 0.143 4.462 4.320 -0.002 0.000 0.267 59 K C -0.114 176.547 176.600 0.101 0.000 0.990 59 K CA -0.148 56.213 56.287 0.123 0.000 0.946 59 K CB 0.167 32.723 32.500 0.093 0.000 0.937 59 K HN 0.681 nan 8.250 nan 0.000 0.491 60 S N 2.750 118.485 115.700 0.058 0.000 2.558 60 S HA -0.008 4.461 4.470 -0.002 0.000 0.293 60 S C 0.269 174.864 174.600 -0.008 0.000 1.292 60 S CA -0.365 57.842 58.200 0.012 0.000 1.063 60 S CB 0.115 63.313 63.200 -0.004 0.000 0.831 60 S HN 0.321 nan 8.310 nan 0.000 0.499 61 I N 3.715 124.248 120.570 -0.062 0.000 2.471 61 I HA 0.155 4.323 4.170 -0.002 0.000 0.286 61 I C 0.877 176.961 176.117 -0.054 0.000 1.079 61 I CA 0.065 61.325 61.300 -0.067 0.000 1.398 61 I CB 0.015 37.918 38.000 -0.162 0.000 1.403 61 I HN 0.633 nan 8.210 nan 0.000 0.530 62 S N 6.848 122.529 115.700 -0.032 0.000 2.568 62 S HA 0.775 5.244 4.470 -0.002 0.000 0.302 62 S C -0.506 174.074 174.600 -0.034 0.000 1.082 62 S CA -0.877 57.303 58.200 -0.033 0.000 1.009 62 S CB 2.245 65.430 63.200 -0.026 0.000 1.069 62 S HN 0.385 nan 8.310 nan 0.000 0.500 63 I N 2.753 123.303 120.570 -0.032 0.000 2.336 63 I HA 0.294 4.462 4.170 -0.002 0.000 0.292 63 I C 0.703 176.804 176.117 -0.027 0.000 0.991 63 I CA -0.575 60.709 61.300 -0.027 0.000 1.227 63 I CB 1.868 39.858 38.000 -0.016 0.000 1.366 63 I HN 0.885 nan 8.210 nan 0.000 0.466 64 S N 3.222 118.900 115.700 -0.036 0.000 2.573 64 S HA 0.044 4.512 4.470 -0.002 0.000 0.277 64 S C 0.630 175.220 174.600 -0.018 0.000 1.346 64 S CA -0.581 57.592 58.200 -0.044 0.000 1.034 64 S CB 0.983 64.135 63.200 -0.081 0.000 0.879 64 S HN 0.562 nan 8.310 nan 0.000 0.528 65 D N 1.247 121.635 120.400 -0.021 0.000 2.144 65 D HA 0.013 4.651 4.640 -0.002 0.000 0.199 65 D C 1.232 177.539 176.300 0.011 0.000 0.984 65 D CA 1.901 55.897 54.000 -0.006 0.000 0.834 65 D CB -0.357 40.435 40.800 -0.013 0.000 0.955 65 D HN 0.861 nan 8.370 nan 0.000 0.465 66 T N -3.948 110.613 114.554 0.011 0.000 2.887 66 T HA 0.308 4.657 4.350 -0.002 0.000 0.292 66 T C 0.606 175.350 174.700 0.073 0.000 1.087 66 T CA -0.892 61.238 62.100 0.049 0.000 1.009 66 T CB 1.178 70.066 68.868 0.034 0.000 1.203 66 T HN -0.150 nan 8.240 nan 0.000 0.518 67 F N 1.676 121.609 119.950 -0.029 0.000 2.134 67 F HA 0.003 4.528 4.527 -0.004 0.000 0.299 67 F C 2.529 178.288 175.800 -0.069 0.000 1.097 67 F CA 2.125 60.107 58.000 -0.030 0.000 1.264 67 F CB -0.123 38.865 39.000 -0.020 0.000 1.001 67 F HN 0.878 nan 8.300 nan 0.000 0.479 68 E N -0.777 119.430 120.200 0.012 0.000 2.274 68 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 68 E C 1.659 178.155 176.600 -0.172 0.000 0.996 68 E CA 1.219 57.552 56.400 -0.112 0.000 0.840 68 E CB -0.648 29.025 29.700 -0.044 0.000 0.772 68 E HN 0.424 nan 8.360 nan 0.000 0.491 69 S N 0.530 116.150 115.700 -0.134 0.000 2.605 69 S HA -0.009 4.459 4.470 -0.002 0.000 0.217 69 S C 0.260 174.754 174.600 -0.176 0.000 0.958 69 S CA -0.220 57.900 58.200 -0.134 0.000 0.919 69 S CB -0.157 62.994 63.200 -0.082 0.000 0.780 69 S HN 0.131 nan 8.310 nan 0.000 0.507 70 D N 2.396 122.648 120.400 -0.246 0.000 2.502 70 D HA 0.132 4.771 4.640 -0.002 0.000 0.249 70 D C -0.711 175.408 176.300 -0.303 0.000 1.188 70 D CA 0.699 54.532 54.000 -0.279 0.000 0.890 70 D CB 0.183 40.753 40.800 -0.382 0.000 1.140 70 D HN 0.202 nan 8.370 nan 0.000 0.505 71 S N 5.193 120.746 115.700 -0.245 0.000 2.440 71 S HA 0.237 4.705 4.470 -0.002 0.000 0.142 71 S C -2.522 171.966 174.600 -0.187 0.000 1.578 71 S CA -0.979 57.075 58.200 -0.243 0.000 1.260 71 S CB 1.252 64.346 63.200 -0.175 0.000 1.407 71 S HN 0.452 nan 8.310 nan 0.000 0.392 72 P HA 0.222 nan 4.420 nan 0.000 0.271 72 P C -0.526 176.741 177.300 -0.055 0.000 1.216 72 P CA -0.367 62.672 63.100 -0.101 0.000 0.771 72 P CB 0.478 32.133 31.700 -0.075 0.000 0.864 73 N N 2.036 120.728 118.700 -0.013 0.000 2.482 73 N HA 0.047 4.786 4.740 -0.002 0.000 0.260 73 N C 1.463 177.001 175.510 0.047 0.000 1.236 73 N CA -0.214 52.843 53.050 0.012 0.000 0.938 73 N CB 0.428 38.926 38.487 0.018 0.000 1.128 73 N HN 0.428 nan 8.380 nan 0.000 0.448 74 R N 0.851 121.384 120.500 0.054 0.000 2.103 74 R HA -0.178 4.160 4.340 -0.002 0.000 0.242 74 R C 0.451 176.804 176.300 0.089 0.000 1.142 74 R CA 1.838 57.985 56.100 0.077 0.000 0.960 74 R CB -0.085 30.259 30.300 0.072 0.000 0.858 74 R HN 0.673 nan 8.270 nan 0.000 0.439 75 D N 0.074 120.523 120.400 0.082 0.000 2.378 75 D HA -0.162 4.477 4.640 -0.002 0.000 0.227 75 D C 1.502 177.879 176.300 0.129 0.000 1.012 75 D CA 0.688 54.747 54.000 0.098 0.000 0.905 75 D CB -0.205 40.644 40.800 0.083 0.000 0.895 75 D HN 0.556 nan 8.370 nan 0.000 0.532 76 M N -1.393 118.287 119.600 0.133 0.000 2.346 76 M HA 0.307 4.786 4.480 -0.002 0.000 0.280 76 M C -0.629 175.812 176.300 0.235 0.000 1.075 76 M CA -0.274 55.140 55.300 0.190 0.000 0.989 76 M CB 0.461 33.149 32.600 0.146 0.000 1.447 76 M HN -0.243 nan 8.290 nan 0.000 0.511 77 L N 3.048 124.366 121.223 0.159 0.000 2.295 77 L HA 0.600 4.939 4.340 -0.002 0.000 0.281 77 L C -2.425 174.472 176.870 0.045 0.000 1.018 77 L CA -1.980 52.925 54.840 0.109 0.000 0.841 77 L CB 0.986 43.119 42.059 0.123 0.000 1.218 77 L HN -0.034 nan 8.230 nan 0.000 0.424 78 P HA 0.047 nan 4.420 nan 0.000 0.266 78 P C -0.733 176.537 177.300 -0.049 0.000 1.195 78 P CA -0.173 62.860 63.100 -0.112 0.000 0.768 78 P CB 0.661 32.155 31.700 -0.344 0.000 0.838 79 C N 2.268 121.580 119.300 0.021 0.000 2.667 79 C HA 0.410 4.868 4.460 -0.002 0.000 0.323 79 C C -0.164 174.897 174.990 0.119 0.000 1.214 79 C CA -0.476 58.613 59.018 0.118 0.000 1.721 79 C CB 0.503 28.341 27.740 0.163 0.000 2.275 79 C HN 0.500 nan 8.230 nan 0.000 0.491 80 Y N 1.433 121.813 120.300 0.133 0.000 2.610 80 Y HA 0.180 4.729 4.550 -0.003 0.000 0.332 80 Y C 1.146 177.135 175.900 0.149 0.000 1.201 80 Y CA 1.018 59.203 58.100 0.143 0.000 1.465 80 Y CB 0.491 39.008 38.460 0.096 0.000 1.283 80 Y HN 0.617 nan 8.280 nan 0.000 0.563 81 S N 2.201 118.079 115.700 0.297 0.000 2.578 81 S HA 0.648 5.116 4.470 -0.002 0.000 0.283 81 S C -0.912 173.823 174.600 0.225 0.000 1.195 81 S CA -0.783 57.555 58.200 0.229 0.000 1.050 81 S CB 1.697 65.018 63.200 0.201 0.000 1.012 81 S HN 0.470 nan 8.310 nan 0.000 0.511 82 V N 1.301 121.299 119.914 0.139 0.000 2.891 82 V HA 0.812 4.930 4.120 -0.002 0.000 0.304 82 V C -1.503 174.586 176.094 -0.009 0.000 1.171 82 V CA -0.435 61.916 62.300 0.084 0.000 0.943 82 V CB 1.699 33.589 31.823 0.112 0.000 1.037 82 V HN 1.077 nan 8.190 nan 0.000 0.427 83 A N 6.173 128.933 122.820 -0.100 0.000 2.374 83 A HA 0.880 5.199 4.320 -0.002 0.000 0.305 83 A C -0.725 176.679 177.584 -0.300 0.000 1.053 83 A CA -0.821 51.106 52.037 -0.184 0.000 0.726 83 A CB 1.619 20.489 19.000 -0.216 0.000 1.229 83 A HN 0.962 nan 8.150 nan 0.000 0.431 84 R N 2.610 122.883 120.500 -0.379 0.000 2.255 84 R HA 0.639 4.978 4.340 -0.002 0.000 0.326 84 R C -1.586 174.484 176.300 -0.384 0.000 0.986 84 R CA -0.387 55.348 56.100 -0.608 0.000 0.847 84 R CB 0.456 30.287 30.300 -0.781 0.000 1.111 84 R HN 0.652 nan 8.270 nan 0.000 0.452 85 I N 7.364 127.728 120.570 -0.344 0.000 2.362 85 I HA 0.347 4.515 4.170 -0.002 0.000 0.289 85 I C -1.951 174.047 176.117 -0.199 0.000 0.994 85 I CA -2.525 58.630 61.300 -0.242 0.000 1.158 85 I CB 2.005 39.868 38.000 -0.228 0.000 1.315 85 I HN 0.489 nan 8.210 nan 0.000 0.451 86 P HA 0.233 nan 4.420 nan 0.000 0.276 86 P C -0.869 176.357 177.300 -0.122 0.000 1.230 86 P CA -0.052 62.981 63.100 -0.111 0.000 0.776 86 P CB 0.921 32.571 31.700 -0.084 0.000 0.888 87 L N 4.537 125.701 121.223 -0.098 0.000 2.331 87 L HA 0.519 4.858 4.340 -0.002 0.000 0.268 87 L C -2.040 174.814 176.870 -0.026 0.000 1.015 87 L CA -2.723 52.003 54.840 -0.189 0.000 0.807 87 L CB 0.714 42.578 42.059 -0.325 0.000 1.293 87 L HN 0.163 nan 8.230 nan 0.000 0.451 88 P HA -0.033 nan 4.420 nan 0.000 0.262 88 P C -0.857 176.654 177.300 0.351 0.000 1.182 88 P CA -0.011 63.207 63.100 0.196 0.000 0.761 88 P CB 0.182 32.055 31.700 0.288 0.000 0.795 89 N N 3.321 122.132 118.700 0.185 0.000 2.447 89 N HA 0.035 4.774 4.740 -0.002 0.000 0.263 89 N C -0.706 174.873 175.510 0.115 0.000 1.226 89 N CA 0.642 53.773 53.050 0.136 0.000 0.906 89 N CB -0.051 38.479 38.487 0.071 0.000 1.060 89 N HN 0.259 nan 8.380 nan 0.000 0.468 90 L N 2.319 123.583 121.223 0.068 0.000 2.298 90 L HA 0.457 4.796 4.340 -0.002 0.000 0.268 90 L C 0.443 177.294 176.870 -0.030 0.000 1.010 90 L CA -1.205 53.616 54.840 -0.032 0.000 0.812 90 L CB 0.817 42.782 42.059 -0.156 0.000 1.331 90 L HN 0.603 nan 8.230 nan 0.000 0.450 91 N N 0.763 119.430 118.700 -0.056 0.000 2.738 91 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 91 N C 0.571 176.067 175.510 -0.023 0.000 1.047 91 N CA 0.855 53.879 53.050 -0.042 0.000 0.707 91 N CB -0.811 37.651 38.487 -0.042 0.000 0.937 91 N HN 0.718 nan 8.380 nan 0.000 0.545 92 E N -0.270 119.920 120.200 -0.017 0.000 2.152 92 E HA -0.057 4.291 4.350 -0.002 0.000 0.192 92 E C 0.101 176.695 176.600 -0.011 0.000 0.983 92 E CA 0.693 57.088 56.400 -0.009 0.000 0.818 92 E CB 0.166 29.865 29.700 -0.003 0.000 0.758 92 E HN 0.406 nan 8.360 nan 0.000 0.467 93 D N 0.345 120.735 120.400 -0.016 0.000 2.348 93 D HA 0.160 4.798 4.640 -0.002 0.000 0.249 93 D C 0.402 176.691 176.300 -0.018 0.000 1.110 93 D CA -0.317 53.674 54.000 -0.016 0.000 0.967 93 D CB 1.369 42.158 40.800 -0.017 0.000 1.139 93 D HN -0.040 nan 8.370 nan 0.000 0.466 100 L N 5.843 127.004 121.223 -0.105 0.000 2.322 100 L HA 0.732 5.071 4.340 -0.002 0.000 0.279 100 L C -0.546 176.219 176.870 -0.175 0.000 1.036 100 L CA -0.535 54.210 54.840 -0.159 0.000 0.807 100 L CB 1.465 43.389 42.059 -0.225 0.000 1.226 100 L HN 0.500 nan 8.230 nan 0.000 0.433 101 M N 1.148 120.641 119.600 -0.178 0.000 2.457 101 M HA 0.321 4.800 4.480 -0.002 0.000 0.300 101 M C -1.486 174.732 176.300 -0.137 0.000 1.141 101 M CA -0.410 54.817 55.300 -0.121 0.000 0.901 101 M CB 2.463 35.050 32.600 -0.021 0.000 1.687 101 M HN 0.379 nan 8.290 nan 0.000 0.449 102 W N 1.863 123.168 121.300 0.009 0.000 2.303 102 W HA 0.229 4.887 4.660 -0.002 0.000 0.318 102 W C 0.403 176.933 176.519 0.019 0.000 1.362 102 W CA 0.128 57.480 57.345 0.012 0.000 1.234 102 W CB 0.341 29.806 29.460 0.008 0.000 1.248 102 W HN 0.489 nan 8.180 nan 0.000 0.546 103 E N 2.829 123.204 120.200 0.291 0.000 2.145 103 E HA 0.528 4.877 4.350 -0.002 0.000 0.270 103 E C -0.731 175.975 176.600 0.176 0.000 0.906 103 E CA -0.774 55.735 56.400 0.182 0.000 0.761 103 E CB 1.029 30.801 29.700 0.120 0.000 1.116 103 E HN 0.489 nan 8.360 nan 0.000 0.408 104 A N 4.025 126.929 122.820 0.139 0.000 2.404 104 A HA 0.279 4.598 4.320 -0.002 0.000 0.273 104 A C 0.526 178.172 177.584 0.103 0.000 1.144 104 A CA -0.363 51.740 52.037 0.110 0.000 0.806 104 A CB 0.766 19.826 19.000 0.100 0.000 1.080 104 A HN 0.559 nan 8.150 nan 0.000 0.509 105 V N 2.150 122.118 119.914 0.090 0.000 2.806 105 V HA 0.120 4.238 4.120 -0.002 0.000 0.239 105 V C 1.210 177.346 176.094 0.070 0.000 1.113 105 V CA 1.692 64.040 62.300 0.081 0.000 1.137 105 V CB -0.187 31.681 31.823 0.075 0.000 0.865 105 V HN 1.000 nan 8.190 nan 0.000 0.482 106 T N -0.829 113.759 114.554 0.057 0.000 2.906 106 T HA 0.749 5.097 4.350 -0.002 0.000 0.295 106 T C -1.408 173.312 174.700 0.032 0.000 1.075 106 T CA -0.560 61.565 62.100 0.041 0.000 1.005 106 T CB 2.528 71.410 68.868 0.023 0.000 1.136 106 T HN 0.101 nan 8.240 nan 0.000 0.498 107 L N 0.746 121.975 121.223 0.010 0.000 2.410 107 L HA 0.715 5.054 4.340 -0.002 0.000 0.270 107 L C -1.094 175.721 176.870 -0.091 0.000 0.983 107 L CA -0.548 54.277 54.840 -0.024 0.000 0.822 107 L CB 1.907 43.971 42.059 0.010 0.000 1.285 107 L HN 0.784 nan 8.230 nan 0.000 0.409 108 K N 2.941 123.275 120.400 -0.109 0.000 2.244 108 K HA 0.711 5.030 4.320 -0.002 0.000 0.260 108 K C -1.106 175.358 176.600 -0.227 0.000 0.951 108 K CA -0.639 55.580 56.287 -0.114 0.000 0.826 108 K CB 2.008 34.520 32.500 0.020 0.000 1.108 108 K HN 0.693 nan 8.250 nan 0.000 0.433 109 T N 1.884 116.254 114.554 -0.306 0.000 2.932 109 T HA 0.348 4.697 4.350 -0.002 0.000 0.318 109 T C -2.090 172.410 174.700 -0.332 0.000 1.265 109 T CA -0.671 61.136 62.100 -0.488 0.000 1.036 109 T CB 1.186 69.411 68.868 -1.072 0.000 1.209 109 T HN 0.824 nan 8.240 nan 0.000 0.484 110 E N 1.558 121.628 120.200 -0.217 0.000 2.416 110 E HA 0.546 4.895 4.350 -0.002 0.000 0.280 110 E C -1.679 174.852 176.600 -0.115 0.000 1.055 110 E CA -1.062 55.236 56.400 -0.170 0.000 0.825 110 E CB 1.019 30.654 29.700 -0.110 0.000 1.312 110 E HN 0.383 nan 8.360 nan 0.000 0.452 111 V N 2.229 122.081 119.914 -0.104 0.000 2.508 111 V HA 0.215 4.334 4.120 -0.002 0.000 0.281 111 V C 0.263 176.329 176.094 -0.048 0.000 1.041 111 V CA -0.129 62.139 62.300 -0.054 0.000 1.016 111 V CB 0.260 32.047 31.823 -0.059 0.000 0.984 111 V HN 0.478 nan 8.190 nan 0.000 0.478 112 I N 4.192 124.748 120.570 -0.024 0.000 2.315 112 I HA 0.596 4.764 4.170 -0.002 0.000 0.291 112 I C 1.079 177.163 176.117 -0.055 0.000 1.006 112 I CA 0.147 61.416 61.300 -0.051 0.000 1.265 112 I CB 1.048 39.014 38.000 -0.056 0.000 1.387 112 I HN 0.874 nan 8.210 nan 0.000 0.475 113 G N 4.168 112.929 108.800 -0.065 0.000 2.167 113 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.194 113 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.194 113 G C 0.592 175.463 174.900 -0.048 0.000 1.027 113 G CA 0.054 45.120 45.100 -0.058 0.000 0.717 113 G HN 0.701 nan 8.290 nan 0.000 0.501 114 V N -1.718 118.166 119.914 -0.050 0.000 2.469 114 V HA -0.130 3.988 4.120 -0.002 0.000 0.251 114 V C 2.832 178.904 176.094 -0.038 0.000 1.064 114 V CA 3.101 65.373 62.300 -0.046 0.000 1.066 114 V CB -1.400 30.387 31.823 -0.060 0.000 0.667 114 V HN 1.135 nan 8.190 nan 0.000 0.461 115 T N -0.167 114.366 114.554 -0.036 0.000 3.035 115 T HA -0.131 4.217 4.350 -0.002 0.000 0.268 115 T C 1.956 176.644 174.700 -0.020 0.000 1.109 115 T CA 1.450 63.535 62.100 -0.024 0.000 1.119 115 T CB -0.739 68.116 68.868 -0.022 0.000 0.900 115 T HN 0.876 nan 8.240 nan 0.000 0.503 116 S N 2.234 117.917 115.700 -0.029 0.000 2.419 116 S HA -0.007 4.461 4.470 -0.002 0.000 0.235 116 S C 1.901 176.477 174.600 -0.040 0.000 1.019 116 S CA 0.708 58.888 58.200 -0.034 0.000 0.982 116 S CB -1.045 62.129 63.200 -0.044 0.000 0.789 116 S HN 0.605 nan 8.310 nan 0.000 0.490 117 L N 0.077 121.282 121.223 -0.030 0.000 2.551 117 L HA 0.147 4.486 4.340 -0.002 0.000 0.228 117 L C 2.212 179.079 176.870 -0.005 0.000 1.153 117 L CA 0.623 55.453 54.840 -0.016 0.000 0.851 117 L CB -0.706 41.352 42.059 -0.000 0.000 0.959 117 L HN 0.397 nan 8.230 nan 0.000 0.451 118 M N -0.810 118.786 119.600 -0.007 0.000 2.618 118 M HA -0.010 4.468 4.480 -0.002 0.000 0.240 118 M C 0.638 176.935 176.300 -0.005 0.000 1.123 118 M CA 0.195 55.501 55.300 0.009 0.000 1.060 118 M CB -0.307 32.307 32.600 0.023 0.000 1.535 118 M HN 0.118 nan 8.290 nan 0.000 0.507 119 N N 2.126 120.779 118.700 -0.079 0.000 2.434 119 N HA 0.053 4.792 4.740 -0.002 0.000 0.273 119 N C 0.120 175.475 175.510 -0.258 0.000 1.210 119 N CA 0.076 52.947 53.050 -0.300 0.000 0.992 119 N CB 0.593 38.875 38.487 -0.343 0.000 1.355 119 N HN 0.134 nan 8.380 nan 0.000 0.495 120 V N 1.311 121.125 119.914 -0.167 0.000 3.099 120 V HA 0.320 4.439 4.120 -0.002 0.000 0.356 120 V C 0.284 176.391 176.094 0.023 0.000 1.364 120 V CA -0.008 62.283 62.300 -0.015 0.000 1.229 120 V CB -1.022 30.826 31.823 0.043 0.000 1.227 120 V HN 0.635 nan 8.190 nan 0.000 0.493 121 H N -2.400 116.708 119.070 0.063 0.000 2.923 121 H HA 0.565 5.120 4.556 -0.002 0.000 0.268 121 H C 0.638 175.995 175.328 0.049 0.000 1.148 121 H CA 0.289 56.363 56.048 0.043 0.000 1.146 121 H CB 0.209 29.985 29.762 0.022 0.000 1.607 121 H HN 0.334 nan 8.280 nan 0.000 0.566 122 S N 1.463 117.162 115.700 -0.001 0.000 2.667 122 S HA 0.188 4.657 4.470 -0.002 0.000 0.304 122 S C 0.037 174.721 174.600 0.141 0.000 1.135 122 S CA -0.653 57.572 58.200 0.043 0.000 1.125 122 S CB -0.402 62.753 63.200 -0.075 0.000 0.996 122 S HN 0.709 nan 8.310 nan 0.000 0.474 123 N N 2.742 121.516 118.700 0.123 0.000 2.716 123 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 123 N C 0.255 175.878 175.510 0.188 0.000 1.033 123 N CA 0.574 53.704 53.050 0.133 0.000 0.727 123 N CB -0.949 37.604 38.487 0.110 0.000 0.950 123 N HN 0.716 nan 8.380 nan 0.000 0.541 124 G N 0.066 108.947 108.800 0.134 0.000 2.491 124 G HA2 0.385 4.344 3.960 -0.002 0.000 0.327 124 G HA3 0.385 4.344 3.960 -0.002 0.000 0.327 124 G C -0.723 174.124 174.900 -0.088 0.000 1.189 124 G CA -0.449 44.642 45.100 -0.015 0.000 0.956 124 G HN 0.381 nan 8.290 nan 0.000 0.491 125 Q N 0.038 119.739 119.800 -0.165 0.000 2.296 125 Q HA 0.529 4.867 4.340 -0.002 0.000 0.257 125 Q C 0.319 176.262 176.000 -0.095 0.000 0.942 125 Q CA -0.691 55.039 55.803 -0.121 0.000 0.939 125 Q CB 1.077 29.729 28.738 -0.144 0.000 1.198 125 Q HN 0.685 nan 8.270 nan 0.000 0.429 126 A N 2.875 125.648 122.820 -0.078 0.000 2.540 126 A HA 0.043 4.362 4.320 -0.002 0.000 0.239 126 A C 1.197 178.713 177.584 -0.113 0.000 1.061 126 A CA 0.423 52.400 52.037 -0.101 0.000 0.758 126 A CB 0.214 19.159 19.000 -0.092 0.000 0.991 126 A HN 0.978 nan 8.150 nan 0.000 0.502 127 T N -0.090 114.365 114.554 -0.166 0.000 2.915 127 T HA 0.016 4.365 4.350 -0.002 0.000 0.269 127 T C 0.699 175.373 174.700 -0.043 0.000 1.071 127 T CA 1.565 63.596 62.100 -0.115 0.000 1.132 127 T CB -0.599 68.205 68.868 -0.106 0.000 0.878 127 T HN 1.019 nan 8.240 nan 0.000 0.479 128 H N -1.780 117.287 119.070 -0.005 0.000 2.902 128 H HA 0.395 4.949 4.556 -0.003 0.000 0.297 128 H C -1.828 173.498 175.328 -0.003 0.000 1.406 128 H CA -1.067 54.978 56.048 -0.005 0.000 1.134 128 H CB 0.145 29.905 29.762 -0.002 0.000 1.833 128 H HN -0.108 nan 8.280 nan 0.000 0.527 129 D N 1.470 122.001 120.400 0.218 0.000 2.472 129 D HA 0.008 4.646 4.640 -0.002 0.000 0.248 129 D C 0.553 176.954 176.300 0.168 0.000 1.174 129 D CA 0.933 55.012 54.000 0.131 0.000 0.883 129 D CB 0.028 40.883 40.800 0.093 0.000 1.149 129 D HN 0.536 nan 8.370 nan 0.000 0.488 130 N N 0.444 119.180 118.700 0.060 0.000 2.936 130 N HA -0.135 4.603 4.740 -0.002 0.000 0.236 130 N C 0.721 176.223 175.510 -0.013 0.000 0.930 130 N CA 1.292 54.367 53.050 0.040 0.000 0.966 130 N CB -1.308 37.222 38.487 0.071 0.000 1.090 130 N HN 0.543 nan 8.380 nan 0.000 0.592 131 G N -0.292 108.404 108.800 -0.174 0.000 2.616 131 G HA2 0.624 4.582 3.960 -0.002 0.000 0.268 131 G HA3 0.624 4.582 3.960 -0.002 0.000 0.268 131 G C 0.414 175.192 174.900 -0.203 0.000 1.213 131 G CA 0.313 45.174 45.100 -0.398 0.000 0.926 131 G HN 0.414 nan 8.290 nan 0.000 0.523 132 A N -0.820 121.906 122.820 -0.156 0.000 2.327 132 A HA 0.640 4.959 4.320 -0.002 0.000 0.255 132 A C 1.110 178.653 177.584 -0.069 0.000 1.099 132 A CA 0.328 52.329 52.037 -0.061 0.000 0.801 132 A CB -0.155 18.837 19.000 -0.014 0.000 1.062 132 A HN 1.449 nan 8.150 nan 0.000 0.496 133 G N -0.150 108.642 108.800 -0.012 0.000 2.491 133 G HA2 0.371 4.330 3.960 -0.002 0.000 0.242 133 G HA3 0.371 4.330 3.960 -0.002 0.000 0.242 133 G C 0.157 175.051 174.900 -0.010 0.000 1.266 133 G CA -0.377 44.719 45.100 -0.007 0.000 0.844 133 G HN 0.860 nan 8.290 nan 0.000 0.571 134 K N 2.604 122.980 120.400 -0.040 0.000 2.447 134 K HA 0.141 4.460 4.320 -0.002 0.000 0.281 134 K C -1.764 174.852 176.600 0.026 0.000 1.031 134 K CA -1.023 55.244 56.287 -0.033 0.000 1.019 134 K CB 0.596 33.048 32.500 -0.080 0.000 0.918 134 K HN 0.255 nan 8.250 nan 0.000 0.476 135 P HA 0.032 nan 4.420 nan 0.000 0.276 135 P C -0.633 176.738 177.300 0.117 0.000 1.261 135 P CA -0.569 62.589 63.100 0.097 0.000 0.800 135 P CB 0.549 32.286 31.700 0.061 0.000 1.066 136 V N 2.043 122.054 119.914 0.161 0.000 2.557 136 V HA 0.029 4.148 4.120 -0.002 0.000 0.301 136 V C 0.857 177.009 176.094 0.095 0.000 1.026 136 V CA 1.082 63.474 62.300 0.152 0.000 1.137 136 V CB -0.980 30.925 31.823 0.136 0.000 0.917 136 V HN 0.744 nan 8.190 nan 0.000 0.484 137 Q N 4.231 124.079 119.800 0.080 0.000 2.782 137 Q HA 0.711 5.050 4.340 -0.002 0.000 0.308 137 Q C -0.143 175.893 176.000 0.060 0.000 0.883 137 Q CA -0.437 55.406 55.803 0.067 0.000 0.755 137 Q CB 1.986 30.751 28.738 0.044 0.000 1.454 137 Q HN 1.255 nan 8.270 nan 0.000 0.452 138 G N 0.036 108.876 108.800 0.066 0.000 2.582 138 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.222 138 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.222 138 G C -0.640 174.340 174.900 0.133 0.000 1.311 138 G CA -0.475 44.666 45.100 0.067 0.000 0.915 138 G HN 0.845 nan 8.290 nan 0.000 0.528 139 T N 1.186 115.839 114.554 0.167 0.000 2.849 139 T HA 0.426 4.774 4.350 -0.002 0.000 0.289 139 T C 0.893 175.772 174.700 0.298 0.000 1.010 139 T CA 1.323 63.569 62.100 0.243 0.000 1.161 139 T CB -0.040 69.016 68.868 0.313 0.000 0.989 139 T HN 1.835 nan 8.240 nan 0.000 0.523 140 S N 2.573 118.388 115.700 0.191 0.000 2.568 140 S HA 0.792 5.260 4.470 -0.002 0.000 0.293 140 S C -1.242 173.419 174.600 0.102 0.000 1.089 140 S CA -1.062 57.200 58.200 0.103 0.000 0.945 140 S CB 1.725 64.988 63.200 0.106 0.000 1.077 140 S HN 0.517 nan 8.310 nan 0.000 0.485 141 F N 2.548 122.336 119.950 -0.270 0.000 2.579 141 F HA 0.468 4.994 4.527 -0.002 0.000 0.325 141 F C -1.033 174.582 175.800 -0.307 0.000 1.162 141 F CA -0.516 57.362 58.000 -0.204 0.000 0.946 141 F CB 1.369 40.251 39.000 -0.197 0.000 1.211 141 F HN 0.772 nan 8.300 nan 0.000 0.447 142 H N 7.192 126.046 119.070 -0.361 0.000 2.587 142 H HA 0.405 4.960 4.556 -0.002 0.000 0.325 142 H C -1.483 173.622 175.328 -0.371 0.000 1.012 142 H CA -0.423 55.476 56.048 -0.249 0.000 1.213 142 H CB 1.927 31.664 29.762 -0.042 0.000 1.431 142 H HN 0.671 nan 8.280 nan 0.000 0.492 143 F N 5.305 125.064 119.950 -0.319 0.000 2.591 143 F HA 0.503 5.029 4.527 -0.002 0.000 0.309 143 F C -1.948 173.944 175.800 0.154 0.000 1.098 143 F CA -1.042 56.789 58.000 -0.281 0.000 0.937 143 F CB 1.434 40.144 39.000 -0.484 0.000 1.250 143 F HN 0.365 nan 8.300 nan 0.000 0.447 144 F N 2.210 121.676 119.950 -0.808 0.000 2.619 144 F HA 0.820 5.346 4.527 -0.003 0.000 0.308 144 F C -1.349 174.138 175.800 -0.522 0.000 1.097 144 F CA -0.900 56.824 58.000 -0.461 0.000 0.953 144 F CB 1.460 40.402 39.000 -0.097 0.000 1.287 144 F HN 0.542 nan 8.300 nan 0.000 0.446 145 S N 1.044 116.777 115.700 0.055 0.000 2.564 145 S HA 0.896 5.365 4.470 -0.002 0.000 0.274 145 S C -1.892 172.888 174.600 0.302 0.000 1.124 145 S CA -0.785 57.517 58.200 0.171 0.000 0.869 145 S CB 1.774 65.072 63.200 0.163 0.000 1.105 145 S HN 0.897 nan 8.310 nan 0.000 0.472 146 V N 1.170 121.253 119.914 0.281 0.000 2.577 146 V HA 0.910 5.029 4.120 -0.002 0.000 0.303 146 V C 0.486 176.678 176.094 0.164 0.000 1.042 146 V CA 0.104 62.529 62.300 0.209 0.000 0.872 146 V CB 1.423 33.390 31.823 0.241 0.000 0.998 146 V HN 1.368 nan 8.190 nan 0.000 0.423 147 G N 1.965 110.850 108.800 0.141 0.000 2.692 147 G HA2 0.551 4.509 3.960 -0.002 0.000 0.291 147 G HA3 0.551 4.509 3.960 -0.002 0.000 0.291 147 G C 0.317 175.297 174.900 0.132 0.000 1.423 147 G CA 0.030 45.200 45.100 0.117 0.000 0.843 147 G HN 0.927 nan 8.290 nan 0.000 0.486 148 G N -0.969 107.888 108.800 0.094 0.000 3.233 148 G HA2 0.484 4.443 3.960 -0.002 0.000 0.227 148 G HA3 0.484 4.443 3.960 -0.002 0.000 0.227 148 G C 0.316 175.258 174.900 0.070 0.000 1.175 148 G CA 0.654 45.821 45.100 0.111 0.000 0.781 148 G HN 0.940 nan 8.290 nan 0.000 0.542 149 E N -2.155 117.999 120.200 -0.077 0.000 2.432 149 E HA 0.551 4.900 4.350 -0.002 0.000 0.279 149 E C -0.712 175.331 176.600 -0.929 0.000 1.099 149 E CA -1.144 54.962 56.400 -0.490 0.000 0.859 149 E CB 0.271 29.802 29.700 -0.281 0.000 1.402 149 E HN 0.097 nan 8.360 nan 0.000 0.451 150 A N 1.089 123.108 122.820 -1.335 0.000 2.531 150 A HA 0.250 4.569 4.320 -0.002 0.000 0.236 150 A C 0.089 177.494 177.584 -0.298 0.000 1.062 150 A CA -0.281 51.242 52.037 -0.856 0.000 0.760 150 A CB -0.079 18.603 19.000 -0.531 0.000 0.995 150 A HN 0.520 nan 8.150 nan 0.000 0.501 151 L N 1.963 123.087 121.223 -0.164 0.000 2.499 151 L HA 0.161 4.500 4.340 -0.002 0.000 0.273 151 L C 0.326 177.086 176.870 -0.183 0.000 1.195 151 L CA 0.826 55.603 54.840 -0.105 0.000 0.882 151 L CB 0.119 42.152 42.059 -0.043 0.000 1.133 151 L HN 0.736 nan 8.230 nan 0.000 0.483 152 E N 5.510 125.611 120.200 -0.164 0.000 2.227 152 E HA 0.451 4.799 4.350 -0.002 0.000 0.282 152 E C -0.993 175.413 176.600 -0.323 0.000 1.015 152 E CA -0.346 55.900 56.400 -0.256 0.000 0.823 152 E CB 1.149 30.744 29.700 -0.175 0.000 1.081 152 E HN 0.548 nan 8.360 nan 0.000 0.396 153 L N 2.475 123.446 121.223 -0.420 0.000 2.330 153 L HA 0.447 4.786 4.340 -0.002 0.000 0.271 153 L C -0.394 176.426 176.870 -0.083 0.000 1.013 153 L CA -1.023 53.613 54.840 -0.340 0.000 0.816 153 L CB 1.606 43.291 42.059 -0.624 0.000 1.287 153 L HN 0.408 nan 8.230 nan 0.000 0.435 154 Q N 0.901 120.758 119.800 0.095 0.000 2.340 154 Q HA 0.566 4.904 4.340 -0.002 0.000 0.268 154 Q C -0.553 175.609 176.000 0.269 0.000 1.031 154 Q CA -0.393 55.522 55.803 0.185 0.000 0.804 154 Q CB 2.183 30.954 28.738 0.054 0.000 1.286 154 Q HN 0.683 nan 8.270 nan 0.000 0.448 155 G N 1.993 110.901 108.800 0.180 0.000 2.370 155 G HA2 0.555 4.514 3.960 -0.002 0.000 0.272 155 G HA3 0.555 4.514 3.960 -0.002 0.000 0.272 155 G C -1.103 173.706 174.900 -0.152 0.000 1.208 155 G CA -0.307 44.582 45.100 -0.351 0.000 0.856 155 G HN 0.493 nan 8.290 nan 0.000 0.500 156 V N 3.567 123.357 119.914 -0.206 0.000 2.623 156 V HA 0.410 4.529 4.120 -0.002 0.000 0.304 156 V C -0.178 175.851 176.094 -0.109 0.000 1.054 156 V CA -0.612 61.635 62.300 -0.088 0.000 0.882 156 V CB 1.694 33.502 31.823 -0.027 0.000 1.002 156 V HN 0.643 nan 8.190 nan 0.000 0.424 157 L N 3.747 124.947 121.223 -0.039 0.000 2.317 157 L HA 0.473 4.811 4.340 -0.002 0.000 0.281 157 L C 0.809 177.752 176.870 0.122 0.000 1.024 157 L CA -0.472 54.386 54.840 0.031 0.000 0.810 157 L CB 1.645 43.731 42.059 0.046 0.000 1.240 157 L HN 0.678 nan 8.230 nan 0.000 0.427 158 F N 2.086 122.056 119.950 0.033 0.000 2.186 158 F HA -0.069 4.455 4.527 -0.004 0.000 0.299 158 F C 0.941 176.810 175.800 0.116 0.000 1.090 158 F CA 1.041 59.081 58.000 0.067 0.000 1.307 158 F CB 0.227 39.260 39.000 0.055 0.000 1.019 158 F HN 0.585 nan 8.300 nan 0.000 0.489 159 N N -0.990 117.758 118.700 0.079 0.000 2.533 159 N HA 0.039 4.778 4.740 -0.002 0.000 0.289 159 N C 0.245 175.738 175.510 -0.028 0.000 1.103 159 N CA -0.431 52.581 53.050 -0.063 0.000 0.877 159 N CB 0.751 38.995 38.487 -0.405 0.000 1.419 159 N HN 0.181 nan 8.380 nan 0.000 0.517 160 Y N 3.566 123.844 120.300 -0.036 0.000 2.497 160 Y HA 0.155 4.703 4.550 -0.002 0.000 0.292 160 Y C 1.251 177.127 175.900 -0.041 0.000 1.137 160 Y CA 0.729 58.820 58.100 -0.014 0.000 1.285 160 Y CB 0.024 38.494 38.460 0.016 0.000 0.991 160 Y HN 0.445 nan 8.280 nan 0.000 0.556 161 R N 0.381 120.465 120.500 -0.693 0.000 2.317 161 R HA 0.129 4.468 4.340 -0.002 0.000 0.208 161 R C 0.153 176.199 176.300 -0.423 0.000 0.914 161 R CA 0.270 55.994 56.100 -0.627 0.000 1.060 161 R CB -0.045 29.854 30.300 -0.669 0.000 1.015 161 R HN 0.159 nan 8.270 nan 0.000 0.498 162 T N 2.161 116.463 114.554 -0.419 0.000 2.871 162 T HA -0.017 4.331 4.350 -0.002 0.000 0.296 162 T C 0.228 174.592 174.700 -0.559 0.000 0.998 162 T CA 0.620 62.400 62.100 -0.533 0.000 1.162 162 T CB 0.613 69.073 68.868 -0.680 0.000 0.947 162 T HN 0.009 nan 8.240 nan 0.000 0.536 163 K N 3.485 123.572 120.400 -0.523 0.000 2.263 163 K HA 0.203 4.522 4.320 -0.002 0.000 0.282 163 K C -0.714 175.522 176.600 -0.606 0.000 1.089 163 K CA -0.299 55.720 56.287 -0.448 0.000 0.907 163 K CB 0.466 32.800 32.500 -0.277 0.000 1.148 163 K HN 0.532 nan 8.250 nan 0.000 0.470 164 Y N 3.998 123.928 120.300 -0.617 0.000 2.309 164 Y HA 0.153 4.702 4.550 -0.001 0.000 0.327 164 Y C -1.578 173.983 175.900 -0.565 0.000 1.172 164 Y CA -1.990 55.679 58.100 -0.719 0.000 1.280 164 Y CB 0.322 38.090 38.460 -1.155 0.000 1.234 164 Y HN 0.514 nan 8.280 nan 0.000 0.512 165 P HA 0.061 nan 4.420 nan 0.000 0.279 165 P C -0.884 176.489 177.300 0.121 0.000 1.252 165 P CA -0.504 62.595 63.100 -0.001 0.000 0.811 165 P CB 1.001 32.716 31.700 0.025 0.000 1.035 166 D N -0.119 120.350 120.400 0.115 0.000 2.472 166 D HA 0.267 4.905 4.640 -0.002 0.000 0.237 166 D C 1.449 177.819 176.300 0.117 0.000 1.141 166 D CA 1.927 56.011 54.000 0.140 0.000 0.875 166 D CB -0.236 40.617 40.800 0.088 0.000 1.192 166 D HN 0.703 nan 8.370 nan 0.000 0.450 167 G N 2.045 110.912 108.800 0.111 0.000 2.213 167 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.236 167 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.236 167 G C 0.434 175.376 174.900 0.070 0.000 0.991 167 G CA 0.433 45.576 45.100 0.071 0.000 0.629 167 G HN 0.997 nan 8.290 nan 0.000 0.517 168 T N -0.760 113.881 114.554 0.144 0.000 2.925 168 T HA 0.756 5.105 4.350 -0.002 0.000 0.285 168 T C 0.011 174.790 174.700 0.132 0.000 1.021 168 T CA -0.827 61.362 62.100 0.148 0.000 1.042 168 T CB 2.290 71.297 68.868 0.232 0.000 1.037 168 T HN 0.529 nan 8.240 nan 0.000 0.481 169 I N 3.580 124.096 120.570 -0.090 0.000 2.330 169 I HA 0.500 4.669 4.170 -0.002 0.000 0.289 169 I C -0.657 175.552 176.117 0.154 0.000 1.001 169 I CA -0.918 60.230 61.300 -0.254 0.000 1.193 169 I CB 0.444 38.011 38.000 -0.722 0.000 1.345 169 I HN 0.705 nan 8.210 nan 0.000 0.461 170 F N 5.228 125.276 119.950 0.163 0.000 2.620 170 F HA 0.782 5.308 4.527 -0.001 0.000 0.320 170 F C -2.899 172.895 175.800 -0.010 0.000 1.069 170 F CA -3.540 54.474 58.000 0.023 0.000 0.953 170 F CB -0.001 38.821 39.000 -0.297 0.000 1.322 170 F HN 0.099 nan 8.300 nan 0.000 0.479 171 P HA 0.125 nan 4.420 nan 0.000 0.262 171 P C -1.058 176.196 177.300 -0.076 0.000 1.199 171 P CA 0.052 62.883 63.100 -0.448 0.000 0.763 171 P CB 0.467 31.456 31.700 -1.185 0.000 0.790 172 K N 2.669 123.105 120.400 0.060 0.000 2.095 172 K HA 0.287 4.606 4.320 -0.002 0.000 0.252 172 K C 0.390 177.131 176.600 0.236 0.000 0.977 172 K CA -0.681 55.686 56.287 0.132 0.000 0.900 172 K CB 0.536 33.060 32.500 0.041 0.000 1.060 172 K HN 0.313 nan 8.250 nan 0.000 0.449 173 N N -0.397 118.422 118.700 0.197 0.000 2.740 173 N HA -0.195 4.543 4.740 -0.002 0.000 0.248 173 N C -0.910 174.744 175.510 0.241 0.000 1.062 173 N CA 0.915 54.074 53.050 0.182 0.000 0.704 173 N CB -1.561 37.002 38.487 0.127 0.000 0.968 173 N HN 0.738 nan 8.380 nan 0.000 0.547 174 A N 0.133 123.114 122.820 0.269 0.000 2.511 174 A HA 0.448 4.767 4.320 -0.002 0.000 0.242 174 A C 1.167 178.911 177.584 0.267 0.000 1.069 174 A CA 0.905 53.122 52.037 0.300 0.000 0.763 174 A CB 0.314 19.466 19.000 0.254 0.000 1.001 174 A HN 0.489 nan 8.150 nan 0.000 0.498 175 T N -1.253 113.384 114.554 0.137 0.000 2.858 175 T HA 0.420 4.768 4.350 -0.002 0.000 0.285 175 T C 0.889 175.240 174.700 -0.582 0.000 1.052 175 T CA 0.071 62.077 62.100 -0.156 0.000 1.009 175 T CB 0.927 69.719 68.868 -0.127 0.000 1.241 175 T HN 0.930 nan 8.240 nan 0.000 0.542 176 V N 1.003 120.295 119.914 -1.037 0.000 2.469 176 V HA -0.152 3.967 4.120 -0.002 0.000 0.251 176 V C 2.383 178.279 176.094 -0.329 0.000 1.064 176 V CA 1.889 63.630 62.300 -0.931 0.000 1.066 176 V CB -0.902 30.539 31.823 -0.635 0.000 0.667 176 V HN 0.806 nan 8.190 nan 0.000 0.461 177 Q N -0.145 119.521 119.800 -0.224 0.000 2.291 177 Q HA -0.101 4.238 4.340 -0.002 0.000 0.206 177 Q C 2.353 178.327 176.000 -0.045 0.000 0.976 177 Q CA 1.634 57.371 55.803 -0.109 0.000 0.875 177 Q CB -0.599 28.081 28.738 -0.096 0.000 0.927 177 Q HN 0.706 nan 8.270 nan 0.000 0.450 178 S N 1.300 117.001 115.700 0.001 0.000 2.469 178 S HA -0.140 4.329 4.470 -0.002 0.000 0.238 178 S C 1.695 176.338 174.600 0.072 0.000 0.998 178 S CA 0.724 58.997 58.200 0.122 0.000 0.957 178 S CB -0.064 63.294 63.200 0.262 0.000 0.764 178 S HN 0.451 nan 8.310 nan 0.000 0.514 179 Q N 0.244 120.066 119.800 0.037 0.000 2.369 179 Q HA -0.032 4.306 4.340 -0.002 0.000 0.206 179 Q C 2.056 178.061 176.000 0.008 0.000 0.963 179 Q CA 1.292 57.111 55.803 0.027 0.000 0.894 179 Q CB -0.027 28.723 28.738 0.020 0.000 0.965 179 Q HN 0.703 nan 8.270 nan 0.000 0.475 180 V N -5.369 114.547 119.914 0.003 0.000 3.102 180 V HA 0.331 4.450 4.120 -0.002 0.000 0.225 180 V C 0.316 176.414 176.094 0.008 0.000 1.301 180 V CA -0.246 62.055 62.300 0.002 0.000 1.308 180 V CB 0.993 32.810 31.823 -0.010 0.000 1.129 180 V HN 0.070 nan 8.190 nan 0.000 0.502 181 M N 2.605 122.205 119.600 0.001 0.000 2.331 181 M HA 0.482 4.961 4.480 -0.002 0.000 0.249 181 M C -2.181 174.103 176.300 -0.026 0.000 1.010 181 M CA -0.124 55.176 55.300 -0.001 0.000 0.939 181 M CB 1.489 34.086 32.600 -0.005 0.000 2.126 181 M HN 0.538 nan 8.290 nan 0.000 0.472 182 N N 1.673 120.353 118.700 -0.034 0.000 2.531 182 N HA 0.349 5.087 4.740 -0.002 0.000 0.268 182 N C 0.673 176.058 175.510 -0.209 0.000 1.023 182 N CA 0.009 52.964 53.050 -0.158 0.000 0.896 182 N CB 1.485 39.812 38.487 -0.267 0.000 1.233 182 N HN 0.692 nan 8.380 nan 0.000 0.512 183 T N -0.394 114.073 114.554 -0.146 0.000 3.098 183 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 183 T C 1.167 175.792 174.700 -0.124 0.000 1.145 183 T CA 0.845 62.885 62.100 -0.101 0.000 1.092 183 T CB 0.044 68.873 68.868 -0.066 0.000 0.908 183 T HN 0.625 nan 8.240 nan 0.000 0.526 184 E N 0.849 120.909 120.200 -0.234 0.000 2.204 184 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 184 E C 0.150 176.697 176.600 -0.090 0.000 0.989 184 E CA 0.474 56.759 56.400 -0.193 0.000 0.824 184 E CB -0.040 29.518 29.700 -0.237 0.000 0.756 184 E HN 0.632 nan 8.360 nan 0.000 0.477 185 H N 1.655 120.746 119.070 0.035 0.000 3.195 185 H HA 0.167 4.721 4.556 -0.002 0.000 0.241 185 H C -0.493 174.954 175.328 0.197 0.000 1.823 185 H CA 0.236 56.343 56.048 0.099 0.000 1.466 185 H CB -0.340 29.407 29.762 -0.024 0.000 1.819 185 H HN -0.087 nan 8.280 nan 0.000 0.575 186 K N 1.385 121.913 120.400 0.214 0.000 2.221 186 K HA 0.805 5.123 4.320 -0.002 0.000 0.258 186 K C -0.090 176.451 176.600 -0.098 0.000 0.944 186 K CA -0.767 55.540 56.287 0.033 0.000 0.823 186 K CB 3.081 35.525 32.500 -0.095 0.000 1.113 186 K HN 0.475 nan 8.250 nan 0.000 0.431 187 A N 2.206 124.796 122.820 -0.382 0.000 2.602 187 A HA 0.722 5.041 4.320 -0.002 0.000 0.290 187 A C -1.865 175.227 177.584 -0.821 0.000 1.114 187 A CA -0.753 50.924 52.037 -0.600 0.000 0.683 187 A CB 0.948 19.428 19.000 -0.867 0.000 1.281 187 A HN 0.523 nan 8.150 nan 0.000 0.416 188 Y N -0.283 119.740 120.300 -0.461 0.000 2.377 188 Y HA 0.519 5.068 4.550 -0.002 0.000 0.339 188 Y C 0.198 175.637 175.900 -0.768 0.000 1.011 188 Y CA -0.766 57.044 58.100 -0.484 0.000 1.093 188 Y CB 1.736 40.018 38.460 -0.297 0.000 1.201 188 Y HN 0.503 nan 8.280 nan 0.000 0.455 189 L N 4.915 125.777 121.223 -0.601 0.000 2.448 189 L HA 0.186 4.525 4.340 -0.002 0.000 0.278 189 L C 0.037 176.773 176.870 -0.223 0.000 1.201 189 L CA 0.053 54.482 54.840 -0.686 0.000 1.036 189 L CB -1.016 40.744 42.059 -0.499 0.000 1.325 189 L HN 0.729 nan 8.230 nan 0.000 0.441 190 D N 1.796 122.134 120.400 -0.102 0.000 2.513 190 D HA 0.169 4.808 4.640 -0.002 0.000 0.222 190 D C 0.041 176.433 176.300 0.153 0.000 1.210 190 D CA -0.157 53.893 54.000 0.082 0.000 0.825 190 D CB 0.142 40.979 40.800 0.061 0.000 1.037 190 D HN 0.346 nan 8.370 nan 0.000 0.506 191 K N -0.048 120.491 120.400 0.233 0.000 2.543 191 K HA 0.331 4.650 4.320 -0.002 0.000 0.255 191 K C -1.539 175.187 176.600 0.210 0.000 0.934 191 K CA -0.682 55.725 56.287 0.200 0.000 0.810 191 K CB 1.752 34.354 32.500 0.170 0.000 1.315 191 K HN -0.144 nan 8.250 nan 0.000 0.433 192 N N 1.824 120.603 118.700 0.131 0.000 2.483 192 N HA 0.145 4.883 4.740 -0.002 0.000 0.269 192 N C -0.713 174.865 175.510 0.114 0.000 1.209 192 N CA 0.403 53.529 53.050 0.128 0.000 0.969 192 N CB 0.546 39.084 38.487 0.085 0.000 1.173 192 N HN 0.608 nan 8.380 nan 0.000 0.475 193 K N -0.637 119.838 120.400 0.124 0.000 3.088 193 K HA -0.262 4.056 4.320 -0.002 0.000 0.273 193 K C -0.251 176.398 176.600 0.081 0.000 1.111 193 K CA 0.746 57.093 56.287 0.101 0.000 0.803 193 K CB -1.705 30.841 32.500 0.077 0.000 1.226 193 K HN 0.517 nan 8.250 nan 0.000 0.485 194 A N -0.626 122.246 122.820 0.088 0.000 1.933 194 A HA 0.190 4.509 4.320 -0.002 0.000 0.198 194 A C -0.100 177.418 177.584 -0.110 0.000 1.617 194 A CA -0.054 51.951 52.037 -0.055 0.000 1.039 194 A CB 0.354 19.240 19.000 -0.191 0.000 1.066 194 A HN 0.225 nan 8.150 nan 0.000 0.484 195 Y N 1.704 122.067 120.300 0.104 0.000 2.518 195 Y HA 0.416 4.964 4.550 -0.002 0.000 0.344 195 Y C -2.569 173.534 175.900 0.339 0.000 0.982 195 Y CA -2.778 55.411 58.100 0.148 0.000 1.234 195 Y CB 0.307 38.654 38.460 -0.187 0.000 1.114 195 Y HN 0.172 nan 8.280 nan 0.000 0.515 196 P HA -0.026 nan 4.420 nan 0.000 0.268 196 P C 0.869 178.357 177.300 0.312 0.000 1.204 196 P CA 0.122 63.374 63.100 0.254 0.000 0.768 196 P CB 1.157 32.906 31.700 0.082 0.000 0.842 197 V N 4.062 124.041 119.914 0.108 0.000 2.282 197 V HA -0.286 3.833 4.120 -0.002 0.000 0.249 197 V C 2.160 178.203 176.094 -0.085 0.000 1.057 197 V CA 2.488 64.742 62.300 -0.077 0.000 1.032 197 V CB -1.399 30.207 31.823 -0.361 0.000 0.645 197 V HN 0.698 nan 8.190 nan 0.000 0.447 198 E N -0.744 119.382 120.200 -0.123 0.000 2.338 198 E HA -0.193 4.155 4.350 -0.002 0.000 0.197 198 E C 1.925 178.444 176.600 -0.135 0.000 1.007 198 E CA 1.653 57.976 56.400 -0.129 0.000 0.849 198 E CB -0.482 29.183 29.700 -0.059 0.000 0.774 198 E HN 0.638 nan 8.360 nan 0.000 0.506 199 C N -0.394 118.775 119.300 -0.218 0.000 2.551 199 C HA 0.230 4.688 4.460 -0.002 0.000 0.277 199 C C 0.192 174.817 174.990 -0.608 0.000 1.349 199 C CA -0.553 58.135 59.018 -0.551 0.000 1.750 199 C CB -0.920 26.237 27.740 -0.972 0.000 2.058 199 C HN 0.452 nan 8.230 nan 0.000 0.518 200 W N 0.101 121.369 121.300 -0.054 0.000 2.819 200 W HA 0.611 5.270 4.660 -0.001 0.000 0.337 200 W C -0.536 175.917 176.519 -0.110 0.000 1.077 200 W CA -0.690 56.594 57.345 -0.102 0.000 1.226 200 W CB 1.128 30.482 29.460 -0.177 0.000 1.419 200 W HN -0.127 nan 8.180 nan 0.000 0.502 201 V N -0.320 119.641 119.914 0.078 0.000 3.102 201 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 201 V C -2.821 173.153 176.094 -0.201 0.000 1.135 201 V CA -3.568 58.693 62.300 -0.064 0.000 1.022 201 V CB 1.616 33.406 31.823 -0.056 0.000 1.056 201 V HN 0.260 nan 8.190 nan 0.000 0.436 202 P HA 0.125 nan 4.420 nan 0.000 0.265 202 P C -0.878 176.230 177.300 -0.319 0.000 1.193 202 P CA 0.451 63.237 63.100 -0.524 0.000 0.765 202 P CB 0.161 31.139 31.700 -1.203 0.000 0.823 203 D N 5.242 125.512 120.400 -0.216 0.000 2.352 203 D HA 0.060 4.698 4.640 -0.002 0.000 0.245 203 D C -1.322 174.976 176.300 -0.005 0.000 1.224 203 D CA -2.199 51.748 54.000 -0.088 0.000 0.879 203 D CB 0.529 41.274 40.800 -0.092 0.000 1.057 203 D HN 0.206 nan 8.370 nan 0.000 0.491 204 P HA -0.089 nan 4.420 nan 0.000 0.229 204 P C 1.017 178.370 177.300 0.088 0.000 1.160 204 P CA 0.795 63.984 63.100 0.147 0.000 0.777 204 P CB -0.036 31.750 31.700 0.144 0.000 0.814 205 T N -4.130 110.452 114.554 0.045 0.000 3.113 205 T HA 0.142 4.490 4.350 -0.002 0.000 0.256 205 T C 1.226 175.939 174.700 0.023 0.000 1.131 205 T CA 0.183 62.300 62.100 0.028 0.000 1.074 205 T CB 0.045 68.919 68.868 0.011 0.000 0.944 205 T HN 0.099 nan 8.240 nan 0.000 0.516 206 R N 0.026 120.541 120.500 0.026 0.000 3.460 206 R HA 0.480 4.819 4.340 -0.002 0.000 0.219 206 R C -0.233 176.100 176.300 0.055 0.000 1.633 206 R CA -0.918 55.194 56.100 0.020 0.000 0.940 206 R CB 0.158 30.448 30.300 -0.017 0.000 1.845 206 R HN -0.014 nan 8.270 nan 0.000 0.528 207 N N 1.357 120.086 118.700 0.048 0.000 2.735 207 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 207 N C 0.308 175.866 175.510 0.080 0.000 1.083 207 N CA 1.067 54.168 53.050 0.084 0.000 0.703 207 N CB -0.725 37.867 38.487 0.176 0.000 1.005 207 N HN 0.618 nan 8.380 nan 0.000 0.550 208 E N 0.280 120.512 120.200 0.053 0.000 2.204 208 E HA -0.104 4.245 4.350 -0.002 0.000 0.195 208 E C 0.978 177.605 176.600 0.045 0.000 0.990 208 E CA 0.881 57.308 56.400 0.046 0.000 0.821 208 E CB 0.076 29.798 29.700 0.036 0.000 0.750 208 E HN 0.278 nan 8.360 nan 0.000 0.477 209 N N -0.115 118.610 118.700 0.041 0.000 2.273 209 N HA 0.065 4.804 4.740 -0.002 0.000 0.231 209 N C -1.510 174.032 175.510 0.053 0.000 1.134 209 N CA 0.098 53.172 53.050 0.041 0.000 0.856 209 N CB 0.858 39.358 38.487 0.023 0.000 1.068 209 N HN -0.124 nan 8.380 nan 0.000 0.510 210 T N 0.092 114.685 114.554 0.066 0.000 2.909 210 T HA 0.471 4.820 4.350 -0.002 0.000 0.299 210 T C -1.040 173.700 174.700 0.067 0.000 1.073 210 T CA -0.746 61.408 62.100 0.091 0.000 0.999 210 T CB 1.673 70.612 68.868 0.118 0.000 1.098 210 T HN -0.096 nan 8.240 nan 0.000 0.477 211 R N 2.457 122.991 120.500 0.056 0.000 2.343 211 R HA 0.486 4.825 4.340 -0.002 0.000 0.320 211 R C -1.161 175.026 176.300 -0.188 0.000 0.956 211 R CA -0.714 55.315 56.100 -0.119 0.000 0.836 211 R CB 0.869 31.178 30.300 0.016 0.000 1.151 211 R HN 0.803 nan 8.270 nan 0.000 0.450 212 Y N 0.197 120.176 120.300 -0.535 0.000 2.524 212 Y HA 0.810 5.358 4.550 -0.002 0.000 0.344 212 Y C -1.235 174.085 175.900 -0.967 0.000 1.012 212 Y CA -1.803 55.988 58.100 -0.516 0.000 1.068 212 Y CB 1.451 39.902 38.460 -0.014 0.000 1.249 212 Y HN 0.334 nan 8.280 nan 0.000 0.468 213 F N 1.329 121.091 119.950 -0.314 0.000 2.573 213 F HA 0.785 5.310 4.527 -0.003 0.000 0.316 213 F C 0.107 175.676 175.800 -0.385 0.000 1.148 213 F CA -1.023 56.712 58.000 -0.442 0.000 0.940 213 F CB 2.558 41.027 39.000 -0.885 0.000 1.214 213 F HN 0.955 nan 8.300 nan 0.000 0.448 214 G N 0.599 109.500 108.800 0.168 0.000 2.733 214 G HA2 0.629 4.587 3.960 -0.002 0.000 0.297 214 G HA3 0.629 4.587 3.960 -0.002 0.000 0.297 214 G C -1.786 173.221 174.900 0.179 0.000 1.422 214 G CA -0.854 44.360 45.100 0.190 0.000 0.942 214 G HN 0.476 nan 8.290 nan 0.000 0.510 215 T N 1.121 115.728 114.554 0.088 0.000 2.937 215 T HA 0.442 4.791 4.350 -0.002 0.000 0.297 215 T C -0.814 174.068 174.700 0.303 0.000 0.991 215 T CA -0.354 61.865 62.100 0.199 0.000 0.990 215 T CB 1.573 70.539 68.868 0.163 0.000 0.991 215 T HN 0.556 nan 8.240 nan 0.000 0.440 216 L N 3.836 125.307 121.223 0.413 0.000 2.275 216 L HA 0.639 4.977 4.340 -0.002 0.000 0.288 216 L C -0.368 176.639 176.870 0.229 0.000 1.046 216 L CA 0.144 55.221 54.840 0.394 0.000 0.805 216 L CB 1.003 43.226 42.059 0.273 0.000 1.193 216 L HN 0.600 nan 8.230 nan 0.000 0.426 217 T N 4.522 119.197 114.554 0.202 0.000 2.842 217 T HA 0.582 4.930 4.350 -0.002 0.000 0.308 217 T C 0.229 175.011 174.700 0.137 0.000 1.041 217 T CA -0.447 61.746 62.100 0.155 0.000 0.964 217 T CB 1.038 69.997 68.868 0.153 0.000 0.972 217 T HN 0.793 nan 8.240 nan 0.000 0.460 218 G N 0.958 109.825 108.800 0.113 0.000 2.451 218 G HA2 0.749 4.707 3.960 -0.002 0.000 0.303 218 G HA3 0.749 4.707 3.960 -0.002 0.000 0.303 218 G C 0.052 175.001 174.900 0.082 0.000 1.166 218 G CA -0.427 44.732 45.100 0.098 0.000 0.884 218 G HN 1.044 nan 8.290 nan 0.000 0.514 219 G N -0.067 108.776 108.800 0.072 0.000 2.453 219 G HA2 0.066 4.024 3.960 -0.002 0.000 0.665 219 G HA3 0.066 4.024 3.960 -0.002 0.000 0.665 219 G C 0.202 175.128 174.900 0.043 0.000 1.411 219 G CA 0.052 45.183 45.100 0.053 0.000 0.889 219 G HN 0.643 nan 8.290 nan 0.000 0.651 220 E N 0.446 120.659 120.200 0.021 0.000 2.150 220 E HA -0.058 4.290 4.350 -0.002 0.000 0.193 220 E C 1.289 177.892 176.600 0.005 0.000 0.985 220 E CA 1.179 57.578 56.400 -0.000 0.000 0.814 220 E CB 0.122 29.814 29.700 -0.013 0.000 0.752 220 E HN 0.338 nan 8.360 nan 0.000 0.466 221 N N 0.518 119.229 118.700 0.019 0.000 2.235 221 N HA 0.103 4.841 4.740 -0.002 0.000 0.231 221 N C -0.706 174.825 175.510 0.035 0.000 1.177 221 N CA -0.046 53.017 53.050 0.021 0.000 0.874 221 N CB 1.326 39.823 38.487 0.017 0.000 1.097 221 N HN -0.070 nan 8.380 nan 0.000 0.518 222 V N 4.313 124.256 119.914 0.048 0.000 2.557 222 V HA 0.048 4.166 4.120 -0.002 0.000 0.301 222 V C -1.847 174.283 176.094 0.061 0.000 1.026 222 V CA -0.563 61.773 62.300 0.060 0.000 1.137 222 V CB 0.492 32.363 31.823 0.080 0.000 0.917 222 V HN 0.100 nan 8.190 nan 0.000 0.484 223 P HA 0.297 nan 4.420 nan 0.000 0.282 223 P C -2.687 174.643 177.300 0.050 0.000 1.262 223 P CA -1.919 61.208 63.100 0.045 0.000 0.773 223 P CB 0.361 32.081 31.700 0.032 0.000 0.879 224 P HA 0.081 nan 4.420 nan 0.000 0.267 224 P C -0.604 176.685 177.300 -0.018 0.000 1.209 224 P CA 0.289 63.419 63.100 0.050 0.000 0.763 224 P CB 0.299 32.033 31.700 0.057 0.000 0.816 225 V N 5.671 125.548 119.914 -0.061 0.000 2.325 225 V HA 0.304 4.422 4.120 -0.002 0.000 0.280 225 V C -0.064 175.831 176.094 -0.331 0.000 1.016 225 V CA -0.324 61.867 62.300 -0.182 0.000 0.818 225 V CB 0.764 32.503 31.823 -0.140 0.000 1.019 225 V HN 0.371 nan 8.190 nan 0.000 0.434 226 L N 5.259 126.268 121.223 -0.356 0.000 2.342 226 L HA 0.595 4.934 4.340 -0.002 0.000 0.276 226 L C -0.363 176.300 176.870 -0.344 0.000 0.997 226 L CA -0.575 54.065 54.840 -0.333 0.000 0.838 226 L CB 1.294 43.234 42.059 -0.198 0.000 1.224 226 L HN 0.559 nan 8.230 nan 0.000 0.416 227 H N 4.869 123.884 119.070 -0.092 0.000 2.473 227 H HA 0.573 5.128 4.556 -0.002 0.000 0.327 227 H C -0.286 174.987 175.328 -0.092 0.000 1.105 227 H CA -0.400 55.602 56.048 -0.078 0.000 1.280 227 H CB 2.346 32.067 29.762 -0.069 0.000 1.450 227 H HN 0.542 nan 8.280 nan 0.000 0.492 228 I N -0.478 120.115 120.570 0.038 0.000 2.608 228 I HA 0.669 4.837 4.170 -0.002 0.000 0.295 228 I C -0.385 175.714 176.117 -0.030 0.000 1.049 228 I CA -0.655 60.630 61.300 -0.025 0.000 1.063 228 I CB 2.652 40.618 38.000 -0.056 0.000 1.248 228 I HN 0.425 nan 8.210 nan 0.000 0.424 229 T N 2.516 117.036 114.554 -0.056 0.000 3.003 229 T HA 0.246 4.594 4.350 -0.002 0.000 0.354 229 T C -0.677 173.981 174.700 -0.071 0.000 1.651 229 T CA -0.638 61.426 62.100 -0.059 0.000 1.103 229 T CB 1.281 70.117 68.868 -0.052 0.000 1.450 229 T HN 0.917 nan 8.240 nan 0.000 0.484 230 N N 1.286 119.945 118.700 -0.068 0.000 2.251 230 N HA 0.089 4.827 4.740 -0.002 0.000 0.217 230 N C 1.035 176.520 175.510 -0.041 0.000 1.124 230 N CA 0.468 53.482 53.050 -0.060 0.000 0.843 230 N CB 0.150 38.593 38.487 -0.073 0.000 1.024 230 N HN 0.646 nan 8.380 nan 0.000 0.501 231 T N -4.578 109.949 114.554 -0.044 0.000 3.054 231 T HA 0.519 4.867 4.350 -0.002 0.000 0.255 231 T C 0.542 175.216 174.700 -0.043 0.000 1.035 231 T CA -0.290 61.787 62.100 -0.039 0.000 0.941 231 T CB 0.101 68.947 68.868 -0.038 0.000 1.026 231 T HN 0.264 nan 8.240 nan 0.000 0.533 232 A N 1.305 124.093 122.820 -0.054 0.000 2.276 232 A HA 0.686 5.005 4.320 -0.002 0.000 0.316 232 A C -0.119 177.423 177.584 -0.070 0.000 1.229 232 A CA -0.533 51.464 52.037 -0.067 0.000 0.851 232 A CB 0.821 19.769 19.000 -0.086 0.000 1.165 232 A HN 0.313 nan 8.150 nan 0.000 0.513 233 T N 1.960 116.476 114.554 -0.064 0.000 2.861 233 T HA 0.531 4.880 4.350 -0.002 0.000 0.287 233 T C -0.276 174.382 174.700 -0.069 0.000 1.003 233 T CA -0.225 61.840 62.100 -0.060 0.000 0.977 233 T CB 1.502 70.351 68.868 -0.032 0.000 0.996 233 T HN 0.552 nan 8.240 nan 0.000 0.448 234 T N 2.742 117.245 114.554 -0.085 0.000 2.767 234 T HA 0.445 4.794 4.350 -0.002 0.000 0.284 234 T C 0.261 174.957 174.700 -0.006 0.000 0.973 234 T CA -0.501 61.552 62.100 -0.079 0.000 0.996 234 T CB 0.808 69.570 68.868 -0.177 0.000 0.927 234 T HN 0.348 nan 8.240 nan 0.000 0.456 235 V N 5.378 125.305 119.914 0.023 0.000 2.530 235 V HA 0.211 4.330 4.120 -0.002 0.000 0.282 235 V C 1.005 177.161 176.094 0.104 0.000 1.048 235 V CA -0.205 62.127 62.300 0.054 0.000 0.997 235 V CB 0.952 32.800 31.823 0.042 0.000 0.987 235 V HN 0.844 nan 8.190 nan 0.000 0.477 236 L N 4.888 126.179 121.223 0.113 0.000 2.640 236 L HA 0.304 4.643 4.340 -0.002 0.000 0.230 236 L C 0.373 177.312 176.870 0.115 0.000 1.123 236 L CA 0.099 55.029 54.840 0.149 0.000 0.900 236 L CB -0.038 42.114 42.059 0.155 0.000 1.146 236 L HN 0.472 nan 8.230 nan 0.000 0.484 237 L N 0.943 122.220 121.223 0.091 0.000 2.426 237 L HA 0.096 4.435 4.340 -0.002 0.000 0.271 237 L C 0.380 177.291 176.870 0.068 0.000 1.169 237 L CA -0.512 54.376 54.840 0.080 0.000 0.836 237 L CB 0.257 42.356 42.059 0.067 0.000 1.112 237 L HN 0.159 nan 8.230 nan 0.000 0.465 238 D N 1.509 121.955 120.400 0.077 0.000 2.440 238 D HA -0.034 4.604 4.640 -0.002 0.000 0.269 238 D C 0.953 177.244 176.300 -0.014 0.000 1.249 238 D CA -0.482 53.549 54.000 0.051 0.000 1.055 238 D CB 0.285 41.155 40.800 0.116 0.000 1.104 238 D HN 0.615 nan 8.370 nan 0.000 0.561 239 E N -0.343 119.766 120.200 -0.152 0.000 2.333 239 E HA -0.173 4.176 4.350 -0.002 0.000 0.198 239 E C 1.210 177.560 176.600 -0.416 0.000 1.007 239 E CA 0.879 57.078 56.400 -0.336 0.000 0.845 239 E CB -0.591 28.811 29.700 -0.497 0.000 0.766 239 E HN 0.516 nan 8.360 nan 0.000 0.507 240 F N 0.672 120.629 119.950 0.012 0.000 2.727 240 F HA 0.385 4.910 4.527 -0.003 0.000 0.302 240 F C 1.610 177.418 175.800 0.015 0.000 1.097 240 F CA 0.339 58.346 58.000 0.012 0.000 1.330 240 F CB 0.499 39.504 39.000 0.010 0.000 1.084 240 F HN 0.159 nan 8.300 nan 0.000 0.578 241 G N 0.948 109.829 108.800 0.134 0.000 2.160 241 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.244 241 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.244 241 G C -0.367 174.597 174.900 0.107 0.000 1.022 241 G CA 0.046 45.204 45.100 0.097 0.000 0.741 241 G HN 0.173 nan 8.290 nan 0.000 0.508 242 V N 0.314 120.307 119.914 0.133 0.000 2.409 242 V HA 0.802 4.921 4.120 -0.002 0.000 0.291 242 V C 1.065 177.219 176.094 0.101 0.000 1.020 242 V CA -0.117 62.248 62.300 0.109 0.000 0.848 242 V CB 1.464 33.351 31.823 0.106 0.000 0.990 242 V HN 0.696 nan 8.190 nan 0.000 0.430 243 G N 4.843 113.697 108.800 0.091 0.000 2.557 243 G HA2 0.578 4.536 3.960 -0.002 0.000 0.292 243 G HA3 0.578 4.536 3.960 -0.002 0.000 0.292 243 G C -2.851 172.104 174.900 0.091 0.000 1.237 243 G CA -1.721 43.436 45.100 0.094 0.000 0.978 243 G HN 0.540 nan 8.290 nan 0.000 0.498 244 P HA 0.115 nan 4.420 nan 0.000 0.262 244 P C -0.506 176.852 177.300 0.096 0.000 1.182 244 P CA 0.360 63.514 63.100 0.091 0.000 0.761 244 P CB 0.460 32.220 31.700 0.101 0.000 0.795 245 L N 4.083 125.354 121.223 0.081 0.000 2.272 245 L HA 0.317 4.655 4.340 -0.002 0.000 0.289 245 L C -0.095 176.830 176.870 0.093 0.000 1.032 245 L CA -0.707 54.183 54.840 0.084 0.000 0.810 245 L CB 0.967 43.058 42.059 0.053 0.000 1.205 245 L HN 0.346 nan 8.230 nan 0.000 0.422 246 C N 3.639 123.018 119.300 0.132 0.000 2.345 246 C HA 0.154 4.613 4.460 -0.002 0.000 0.349 246 C C 0.837 175.900 174.990 0.122 0.000 1.130 246 C CA -0.996 58.110 59.018 0.146 0.000 1.574 246 C CB -1.315 26.540 27.740 0.192 0.000 2.108 246 C HN 0.655 nan 8.230 nan 0.000 0.516 247 K N 1.749 122.204 120.400 0.091 0.000 2.412 247 K HA 0.350 4.669 4.320 -0.002 0.000 0.281 247 K C 1.272 177.919 176.600 0.078 0.000 1.027 247 K CA 0.945 57.269 56.287 0.062 0.000 0.989 247 K CB 0.366 32.882 32.500 0.027 0.000 0.935 247 K HN 0.988 nan 8.250 nan 0.000 0.475 248 G N 3.235 112.070 108.800 0.059 0.000 2.168 248 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.257 248 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.257 248 G C -0.314 174.633 174.900 0.078 0.000 0.997 248 G CA 0.272 45.406 45.100 0.056 0.000 0.708 248 G HN 0.934 nan 8.290 nan 0.000 0.520 249 D N -0.782 119.690 120.400 0.120 0.000 2.723 249 D HA -0.148 4.491 4.640 -0.002 0.000 0.236 249 D C 0.045 176.405 176.300 0.100 0.000 1.138 249 D CA 1.557 55.668 54.000 0.185 0.000 0.676 249 D CB -1.351 39.575 40.800 0.210 0.000 1.069 249 D HN 0.679 nan 8.370 nan 0.000 0.430 250 N N 0.405 119.156 118.700 0.085 0.000 2.296 250 N HA 0.496 5.234 4.740 -0.002 0.000 0.294 250 N C -0.632 174.903 175.510 0.043 0.000 1.033 250 N CA -0.627 52.429 53.050 0.010 0.000 0.839 250 N CB 2.182 40.667 38.487 -0.003 0.000 1.395 250 N HN 0.056 nan 8.380 nan 0.000 0.479 251 L N 2.800 123.981 121.223 -0.070 0.000 2.296 251 L HA 0.455 4.793 4.340 -0.002 0.000 0.286 251 L C -1.404 175.392 176.870 -0.123 0.000 1.023 251 L CA -0.472 54.349 54.840 -0.031 0.000 0.812 251 L CB 0.392 42.398 42.059 -0.087 0.000 1.223 251 L HN 0.384 nan 8.230 nan 0.000 0.421 252 Y N 5.772 126.028 120.300 -0.073 0.000 2.353 252 Y HA 0.553 5.102 4.550 -0.003 0.000 0.340 252 Y C -0.458 175.367 175.900 -0.126 0.000 0.972 252 Y CA -0.342 57.705 58.100 -0.089 0.000 1.157 252 Y CB 1.174 39.604 38.460 -0.050 0.000 1.157 252 Y HN 0.410 nan 8.280 nan 0.000 0.495 253 L N 3.497 124.635 121.223 -0.141 0.000 2.322 253 L HA 0.675 5.013 4.340 -0.002 0.000 0.281 253 L C -0.377 176.380 176.870 -0.189 0.000 1.014 253 L CA -0.507 54.114 54.840 -0.364 0.000 0.815 253 L CB 1.697 43.185 42.059 -0.951 0.000 1.247 253 L HN 0.499 nan 8.230 nan 0.000 0.421 254 S N 1.641 117.347 115.700 0.011 0.000 2.548 254 S HA 0.923 5.392 4.470 -0.002 0.000 0.286 254 S C -0.756 174.116 174.600 0.453 0.000 1.098 254 S CA -0.704 57.653 58.200 0.261 0.000 0.930 254 S CB 2.359 65.795 63.200 0.393 0.000 1.070 254 S HN 0.752 nan 8.310 nan 0.000 0.480 255 A N 1.443 124.575 122.820 0.519 0.000 2.574 255 A HA 0.815 5.134 4.320 -0.002 0.000 0.297 255 A C -1.708 176.137 177.584 0.435 0.000 1.062 255 A CA -0.662 51.699 52.037 0.539 0.000 0.686 255 A CB 1.309 20.617 19.000 0.513 0.000 1.285 255 A HN 0.673 nan 8.150 nan 0.000 0.403 256 V N 1.600 121.729 119.914 0.359 0.000 2.623 256 V HA 0.533 4.651 4.120 -0.002 0.000 0.304 256 V C -1.295 174.838 176.094 0.065 0.000 1.054 256 V CA -0.588 61.783 62.300 0.118 0.000 0.882 256 V CB 2.128 33.944 31.823 -0.012 0.000 1.002 256 V HN 0.873 nan 8.190 nan 0.000 0.424 257 D N 3.250 123.674 120.400 0.039 0.000 2.656 257 D HA 0.202 4.841 4.640 -0.002 0.000 0.303 257 D C -0.483 175.763 176.300 -0.089 0.000 1.199 257 D CA -0.028 53.981 54.000 0.015 0.000 0.797 257 D CB 2.088 43.018 40.800 0.217 0.000 1.170 257 D HN 0.275 nan 8.370 nan 0.000 0.509 258 V N 1.366 121.158 119.914 -0.203 0.000 2.415 258 V HA -0.028 4.090 4.120 -0.002 0.000 0.267 258 V C 1.513 177.508 176.094 -0.165 0.000 1.042 258 V CA -0.168 62.048 62.300 -0.140 0.000 1.000 258 V CB 0.884 32.577 31.823 -0.217 0.000 1.015 258 V HN 0.574 nan 8.190 nan 0.000 0.478 259 C N 3.877 123.188 119.300 0.017 0.000 2.563 259 C HA 0.543 5.001 4.460 -0.002 0.000 0.268 259 C C 1.439 176.526 174.990 0.162 0.000 1.365 259 C CA 0.525 59.618 59.018 0.124 0.000 1.754 259 C CB -1.398 26.430 27.740 0.146 0.000 1.932 259 C HN 1.180 nan 8.230 nan 0.000 0.536 260 G N -0.325 108.605 108.800 0.217 0.000 2.302 260 G HA2 0.182 4.141 3.960 -0.002 0.000 0.264 260 G HA3 0.182 4.141 3.960 -0.002 0.000 0.264 260 G C -1.398 173.651 174.900 0.248 0.000 1.335 260 G CA -0.768 44.480 45.100 0.246 0.000 0.982 260 G HN 0.055 nan 8.290 nan 0.000 0.473 261 M N 0.345 120.000 119.600 0.092 0.000 2.456 261 M HA 0.558 5.037 4.480 -0.002 0.000 0.324 261 M C -0.979 175.383 176.300 0.104 0.000 1.124 261 M CA -0.553 54.745 55.300 -0.002 0.000 0.959 261 M CB 2.610 35.065 32.600 -0.242 0.000 1.692 261 M HN 0.491 nan 8.290 nan 0.000 0.444 262 F N 1.613 121.577 119.950 0.023 0.000 2.404 262 F HA 0.426 4.953 4.527 -0.001 0.000 0.345 262 F C -0.376 175.435 175.800 0.019 0.000 1.110 262 F CA -0.184 57.855 58.000 0.066 0.000 1.130 262 F CB 1.010 40.142 39.000 0.220 0.000 1.129 262 F HN 0.419 nan 8.300 nan 0.000 0.500 263 T N 6.455 120.568 114.554 -0.734 0.000 2.749 263 T HA 0.263 4.612 4.350 -0.002 0.000 0.287 263 T C -0.151 173.979 174.700 -0.949 0.000 0.970 263 T CA -0.784 60.938 62.100 -0.630 0.000 0.980 263 T CB 0.361 69.019 68.868 -0.349 0.000 0.924 263 T HN 0.544 nan 8.240 nan 0.000 0.456 264 N N 1.799 120.125 118.700 -0.623 0.000 2.381 264 N HA 0.143 4.882 4.740 -0.002 0.000 0.254 264 N C 1.563 176.935 175.510 -0.229 0.000 1.264 264 N CA -0.608 52.211 53.050 -0.386 0.000 0.942 264 N CB 1.037 39.439 38.487 -0.142 0.000 1.190 264 N HN 0.531 nan 8.380 nan 0.000 0.495 265 R N 0.713 121.137 120.500 -0.127 0.000 2.119 265 R HA -0.199 4.140 4.340 -0.002 0.000 0.246 265 R C 1.971 178.223 176.300 -0.080 0.000 1.146 265 R CA 2.385 58.434 56.100 -0.084 0.000 0.962 265 R CB -0.358 29.916 30.300 -0.043 0.000 0.863 265 R HN 0.710 nan 8.270 nan 0.000 0.442 266 S N -1.664 113.992 115.700 -0.074 0.000 2.474 266 S HA 0.046 4.514 4.470 -0.002 0.000 0.235 266 S C 1.435 175.990 174.600 -0.075 0.000 0.997 266 S CA 0.995 59.157 58.200 -0.062 0.000 0.949 266 S CB 0.304 63.474 63.200 -0.050 0.000 0.766 266 S HN 0.685 nan 8.310 nan 0.000 0.517 267 G N 0.923 109.659 108.800 -0.106 0.000 2.213 267 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.226 267 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.226 267 G C 0.217 175.044 174.900 -0.123 0.000 0.992 267 G CA 0.096 45.127 45.100 -0.114 0.000 0.632 267 G HN 1.439 nan 8.290 nan 0.000 0.511 268 S N 0.171 115.805 115.700 -0.110 0.000 2.562 268 S HA 0.606 5.074 4.470 -0.002 0.000 0.281 268 S C -0.070 174.452 174.600 -0.131 0.000 1.333 268 S CA 0.191 58.330 58.200 -0.101 0.000 1.052 268 S CB 1.567 64.727 63.200 -0.066 0.000 0.884 268 S HN 0.570 nan 8.310 nan 0.000 0.506 269 Q N 1.433 121.154 119.800 -0.132 0.000 2.353 269 Q HA 0.449 4.787 4.340 -0.002 0.000 0.268 269 Q C -1.011 174.909 176.000 -0.134 0.000 1.045 269 Q CA -0.601 55.106 55.803 -0.160 0.000 0.811 269 Q CB 2.241 30.843 28.738 -0.226 0.000 1.305 269 Q HN 0.739 nan 8.270 nan 0.000 0.447 270 Q N 1.113 120.895 119.800 -0.030 0.000 2.356 270 Q HA 0.337 4.675 4.340 -0.002 0.000 0.270 270 Q C -1.332 174.716 176.000 0.080 0.000 1.058 270 Q CA -0.694 55.152 55.803 0.070 0.000 0.802 270 Q CB 1.959 30.889 28.738 0.320 0.000 1.303 270 Q HN 0.487 nan 8.270 nan 0.000 0.444 271 W N 1.589 122.970 121.300 0.135 0.000 2.193 271 W HA 0.205 4.864 4.660 -0.001 0.000 0.338 271 W C 0.586 177.125 176.519 0.032 0.000 1.310 271 W CA 0.042 57.432 57.345 0.076 0.000 1.243 271 W CB 0.391 29.878 29.460 0.045 0.000 1.165 271 W HN 0.328 nan 8.180 nan 0.000 0.566 272 R N 2.118 122.741 120.500 0.205 0.000 2.480 272 R HA 0.665 5.003 4.340 -0.002 0.000 0.306 272 R C -0.362 175.908 176.300 -0.049 0.000 0.958 272 R CA -0.587 55.440 56.100 -0.122 0.000 0.861 272 R CB 1.090 31.232 30.300 -0.263 0.000 1.171 272 R HN 0.562 nan 8.270 nan 0.000 0.445 273 G N 3.040 111.775 108.800 -0.109 0.000 2.537 273 G HA2 0.714 4.673 3.960 -0.002 0.000 0.308 273 G HA3 0.714 4.673 3.960 -0.002 0.000 0.308 273 G C -1.422 173.450 174.900 -0.048 0.000 1.237 273 G CA -0.644 44.434 45.100 -0.037 0.000 0.968 273 G HN 0.444 nan 8.290 nan 0.000 0.481 274 L N -0.060 121.171 121.223 0.015 0.000 2.376 274 L HA 0.470 4.809 4.340 -0.002 0.000 0.258 274 L C 0.316 177.226 176.870 0.067 0.000 1.013 274 L CA -0.946 53.906 54.840 0.020 0.000 0.822 274 L CB 2.386 44.455 42.059 0.016 0.000 1.388 274 L HN 0.482 nan 8.230 nan 0.000 0.413 275 S N 0.576 116.316 115.700 0.067 0.000 2.593 275 S HA 0.366 4.834 4.470 -0.002 0.000 0.269 275 S C -0.257 174.422 174.600 0.132 0.000 1.334 275 S CA -0.363 57.915 58.200 0.131 0.000 1.015 275 S CB 0.860 64.136 63.200 0.127 0.000 0.912 275 S HN 0.471 nan 8.310 nan 0.000 0.541 276 R N 1.018 121.638 120.500 0.201 0.000 2.480 276 R HA 0.332 4.671 4.340 -0.002 0.000 0.306 276 R C -1.555 174.859 176.300 0.191 0.000 0.958 276 R CA -0.650 55.520 56.100 0.118 0.000 0.861 276 R CB 0.785 31.122 30.300 0.060 0.000 1.171 276 R HN 0.750 nan 8.270 nan 0.000 0.445 277 Y N 4.696 124.958 120.300 -0.063 0.000 2.319 277 Y HA 0.384 4.933 4.550 -0.003 0.000 0.328 277 Y C -1.531 174.238 175.900 -0.217 0.000 1.133 277 Y CA -0.011 58.086 58.100 -0.007 0.000 1.265 277 Y CB 0.648 39.080 38.460 -0.047 0.000 1.218 277 Y HN 0.500 nan 8.280 nan 0.000 0.508 278 F N 5.539 125.056 119.950 -0.723 0.000 2.529 278 F HA 0.443 4.968 4.527 -0.003 0.000 0.320 278 F C -0.528 174.721 175.800 -0.918 0.000 1.118 278 F CA -0.979 56.623 58.000 -0.663 0.000 0.915 278 F CB 1.943 40.753 39.000 -0.317 0.000 1.161 278 F HN 0.354 nan 8.300 nan 0.000 0.445 279 K N 3.704 123.801 120.400 -0.505 0.000 2.502 279 K HA 0.699 5.017 4.320 -0.002 0.000 0.254 279 K C -2.042 174.502 176.600 -0.094 0.000 0.947 279 K CA -0.437 55.696 56.287 -0.258 0.000 0.834 279 K CB 1.703 34.129 32.500 -0.124 0.000 1.112 279 K HN 0.523 nan 8.250 nan 0.000 0.427 280 V N 4.426 124.303 119.914 -0.061 0.000 2.448 280 V HA 0.289 4.407 4.120 -0.002 0.000 0.295 280 V C -0.440 175.632 176.094 -0.037 0.000 1.025 280 V CA -0.922 61.363 62.300 -0.025 0.000 0.859 280 V CB 1.655 33.472 31.823 -0.011 0.000 0.988 280 V HN 0.715 nan 8.190 nan 0.000 0.431 281 Q N 4.375 124.169 119.800 -0.009 0.000 2.256 281 Q HA 0.655 4.994 4.340 -0.002 0.000 0.254 281 Q C -1.186 174.828 176.000 0.024 0.000 0.916 281 Q CA -0.397 55.404 55.803 -0.002 0.000 0.932 281 Q CB 2.333 31.082 28.738 0.018 0.000 1.207 281 Q HN 0.536 nan 8.270 nan 0.000 0.426 282 L N 2.359 123.594 121.223 0.020 0.000 2.354 282 L HA 0.614 4.953 4.340 -0.002 0.000 0.264 282 L C -0.076 176.965 176.870 0.285 0.000 1.008 282 L CA -0.743 54.171 54.840 0.123 0.000 0.819 282 L CB 1.829 43.919 42.059 0.051 0.000 1.339 282 L HN 0.532 nan 8.230 nan 0.000 0.420 283 R N 0.179 120.895 120.500 0.361 0.000 2.807 283 R HA 0.640 4.979 4.340 -0.002 0.000 0.276 283 R C -1.238 175.195 176.300 0.222 0.000 0.979 283 R CA -1.042 55.253 56.100 0.325 0.000 0.928 283 R CB 1.625 32.020 30.300 0.158 0.000 1.191 283 R HN 0.365 nan 8.270 nan 0.000 0.471 284 K N 1.917 122.286 120.400 -0.052 0.000 2.339 284 K HA 0.158 4.476 4.320 -0.002 0.000 0.286 284 K C -0.344 176.168 176.600 -0.148 0.000 1.050 284 K CA -0.118 55.968 56.287 -0.336 0.000 0.956 284 K CB 1.012 33.222 32.500 -0.484 0.000 0.990 284 K HN 0.423 nan 8.250 nan 0.000 0.475 285 R N 2.252 122.671 120.500 -0.135 0.000 2.621 285 R HA 0.225 4.564 4.340 -0.002 0.000 0.292 285 R C -0.937 175.311 176.300 -0.086 0.000 0.969 285 R CA -0.809 55.248 56.100 -0.072 0.000 0.887 285 R CB 1.392 31.680 30.300 -0.020 0.000 1.180 285 R HN 0.500 nan 8.270 nan 0.000 0.450 286 R N 2.850 123.309 120.500 -0.068 0.000 2.390 286 R HA 0.414 4.753 4.340 -0.002 0.000 0.291 286 R C -1.178 175.095 176.300 -0.045 0.000 1.070 286 R CA -0.311 55.752 56.100 -0.062 0.000 1.014 286 R CB 1.022 31.290 30.300 -0.054 0.000 1.007 286 R HN 0.346 nan 8.270 nan 0.000 0.466 287 V N 3.805 123.692 119.914 -0.044 0.000 2.789 287 V HA 0.292 4.410 4.120 -0.002 0.000 0.311 287 V C -0.767 175.307 176.094 -0.033 0.000 1.073 287 V CA -0.949 61.331 62.300 -0.035 0.000 0.921 287 V CB 2.017 33.821 31.823 -0.031 0.000 1.009 287 V HN 0.658 nan 8.190 nan 0.000 0.426 288 K N 3.708 124.090 120.400 -0.031 0.000 2.201 288 K HA 0.655 4.973 4.320 -0.002 0.000 0.278 288 K C 0.438 177.022 176.600 -0.027 0.000 1.027 288 K CA 1.276 57.546 56.287 -0.028 0.000 0.909 288 K CB 0.384 32.868 32.500 -0.028 0.000 1.062 288 K HN 1.277 nan 8.250 nan 0.000 0.465 289 N N 0.000 118.685 118.700 -0.025 0.000 1.763 289 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 289 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667