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 3mi3_1_B DATA FIRST_RESID 24 DATA SEQUENCE NPSDFLSRVN NFSIIESTLR EGEQFANAFF DTEKKIQIAK ALDNFGVDYI DATA SEQUENCE ELTSPVASEQ SRQDCEAICK LGLKCKILTH IRCHMDDARV AVETGVDGVD DATA SEQUENCE VVIGXXXXXX XXXXXXXMTY IIDSATEVIN FVKSKGIEVR FSSEDSFRSD DATA SEQUENCE LVDLLSLYKA VDKIGVNRVG IADTVGCATP RQVYDLIRTL RGVVSCDIEC DATA SEQUENCE HFHNDTGMAI ANAYCALEAG ATHIDTSILG IGERNGITPL GALLARMYVT DATA SEQUENCE DREYITHKYK LNQLRELENL VADAVEVQIP FNNYITGMCA FTHKAGIHAK DATA SEQUENCE AILANPSTYE ILKPEDFGMS RYVHVGSRLT GWNAIKSRAE QLNLHLTDAQ DATA SEQUENCE AKELTVRIKK LADVRTLAMD DVDRVLREYH AD 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.550 175.510 0.066 0.000 1.280 24 N CA 0.000 53.078 53.050 0.046 0.000 0.885 24 N CB 0.000 38.513 38.487 0.044 0.000 1.341 25 P HA -0.166 nan 4.420 nan 0.000 0.216 25 P C 1.187 178.559 177.300 0.120 0.000 1.150 25 P CA 1.186 64.326 63.100 0.066 0.000 0.843 25 P CB 0.188 31.904 31.700 0.028 0.000 0.787 26 S N -1.198 114.571 115.700 0.114 0.000 2.453 26 S HA -0.127 4.345 4.470 0.004 0.000 0.231 26 S C 1.538 176.224 174.600 0.144 0.000 1.005 26 S CA 0.977 59.261 58.200 0.140 0.000 0.949 26 S CB -1.085 62.211 63.200 0.160 0.000 0.774 26 S HN 0.068 nan 8.310 nan 0.000 0.510 27 D N 1.207 121.682 120.400 0.124 0.000 2.228 27 D HA -0.083 4.559 4.640 0.004 0.000 0.203 27 D C 1.230 177.592 176.300 0.103 0.000 0.988 27 D CA 0.708 54.764 54.000 0.094 0.000 0.864 27 D CB -0.494 40.352 40.800 0.076 0.000 0.928 27 D HN 0.536 nan 8.370 nan 0.000 0.469 28 F N 0.541 120.499 119.950 0.013 0.000 2.293 28 F HA -0.031 4.499 4.527 0.004 0.000 0.300 28 F C 1.861 177.663 175.800 0.003 0.000 1.086 28 F CA 0.866 58.869 58.000 0.006 0.000 1.375 28 F CB 0.116 39.119 39.000 0.005 0.000 1.045 28 F HN -0.089 nan 8.300 nan 0.000 0.516 29 L N -0.902 120.394 121.223 0.122 0.000 2.529 29 L HA 0.076 4.419 4.340 0.004 0.000 0.223 29 L C 1.249 178.100 176.870 -0.031 0.000 1.113 29 L CA -0.034 54.832 54.840 0.043 0.000 0.861 29 L CB -0.446 41.666 42.059 0.089 0.000 1.012 29 L HN -0.033 nan 8.230 nan 0.000 0.461 30 S N 0.570 116.250 115.700 -0.033 0.000 2.549 30 S HA 0.063 4.535 4.470 0.004 0.000 0.286 30 S C 1.034 175.581 174.600 -0.088 0.000 1.314 30 S CA -0.295 57.873 58.200 -0.052 0.000 1.062 30 S CB 0.431 63.605 63.200 -0.043 0.000 0.865 30 S HN 0.208 nan 8.310 nan 0.000 0.498 31 R N 3.647 124.100 120.500 -0.078 0.000 2.586 31 R HA 0.116 4.458 4.340 0.004 0.000 0.336 31 R C 1.606 177.901 176.300 -0.009 0.000 1.060 31 R CA 0.399 56.475 56.100 -0.039 0.000 1.079 31 R CB -0.932 29.374 30.300 0.011 0.000 1.317 31 R HN 0.680 nan 8.270 nan 0.000 0.568 32 V N -0.430 119.435 119.914 -0.082 0.000 2.594 32 V HA -0.190 3.933 4.120 0.004 0.000 0.253 32 V C 0.738 176.916 176.094 0.141 0.000 1.069 32 V CA 1.870 64.139 62.300 -0.053 0.000 1.082 32 V CB -0.657 31.092 31.823 -0.124 0.000 0.680 32 V HN 0.288 nan 8.190 nan 0.000 0.469 33 N N 0.194 118.866 118.700 -0.045 0.000 2.401 33 N HA 0.261 5.003 4.740 0.004 0.000 0.264 33 N C -0.277 174.742 175.510 -0.818 0.000 1.238 33 N CA -0.120 52.674 53.050 -0.427 0.000 0.889 33 N CB 0.007 38.260 38.487 -0.390 0.000 1.196 33 N HN 0.511 nan 8.380 nan 0.000 0.511 34 N N 0.684 119.246 118.700 -0.230 0.000 2.946 34 N HA 0.194 4.936 4.740 0.004 0.000 0.213 34 N C -1.872 173.728 175.510 0.150 0.000 1.440 34 N CA -0.678 52.279 53.050 -0.154 0.000 0.745 34 N CB 0.159 38.548 38.487 -0.164 0.000 1.471 34 N HN 0.288 nan 8.380 nan 0.000 0.569 35 F N -0.881 119.138 119.950 0.114 0.000 2.685 35 F HA 0.825 5.354 4.527 0.003 0.000 0.315 35 F C -0.860 174.999 175.800 0.099 0.000 1.126 35 F CA -0.832 57.208 58.000 0.067 0.000 0.950 35 F CB 1.099 40.147 39.000 0.079 0.000 1.360 35 F HN -0.065 nan 8.300 nan 0.000 0.469 36 S N 1.424 117.155 115.700 0.052 0.000 2.503 36 S HA 0.674 5.146 4.470 0.004 0.000 0.301 36 S C -0.753 174.018 174.600 0.285 0.000 1.087 36 S CA -0.660 57.566 58.200 0.043 0.000 1.042 36 S CB 1.586 64.769 63.200 -0.029 0.000 1.043 36 S HN 0.567 nan 8.310 nan 0.000 0.489 37 I N 2.549 123.316 120.570 0.327 0.000 2.353 37 I HA 0.369 4.541 4.170 0.004 0.000 0.293 37 I C -0.630 175.713 176.117 0.376 0.000 0.992 37 I CA -0.439 61.076 61.300 0.359 0.000 1.268 37 I CB 0.966 39.156 38.000 0.317 0.000 1.387 37 I HN 0.467 nan 8.210 nan 0.000 0.478 38 I N 6.154 126.903 120.570 0.298 0.000 2.307 38 I HA 0.186 4.358 4.170 0.004 0.000 0.287 38 I C 0.218 176.451 176.117 0.193 0.000 1.054 38 I CA -0.461 60.994 61.300 0.258 0.000 1.218 38 I CB 0.571 38.655 38.000 0.140 0.000 1.398 38 I HN 0.483 nan 8.210 nan 0.000 0.475 39 E N 3.903 124.218 120.200 0.191 0.000 2.259 39 E HA 0.126 4.478 4.350 0.004 0.000 0.281 39 E C 0.173 176.838 176.600 0.108 0.000 1.037 39 E CA 0.209 56.684 56.400 0.125 0.000 0.854 39 E CB 1.583 31.347 29.700 0.108 0.000 1.051 39 E HN 0.476 nan 8.360 nan 0.000 0.409 40 S N 2.512 118.264 115.700 0.087 0.000 2.754 40 S HA 0.066 4.538 4.470 0.004 0.000 0.247 40 S C 1.058 175.713 174.600 0.092 0.000 1.031 40 S CA -0.127 58.132 58.200 0.099 0.000 1.014 40 S CB 0.260 63.533 63.200 0.122 0.000 0.918 40 S HN 0.447 nan 8.310 nan 0.000 0.519 41 T N 2.071 116.664 114.554 0.064 0.000 2.803 41 T HA -0.001 4.351 4.350 0.004 0.000 0.269 41 T C 1.181 175.979 174.700 0.163 0.000 1.052 41 T CA 1.126 63.274 62.100 0.080 0.000 1.136 41 T CB -0.178 68.693 68.868 0.004 0.000 0.864 41 T HN 0.416 nan 8.240 nan 0.000 0.467 42 L N 0.456 121.748 121.223 0.115 0.000 2.653 42 L HA 0.329 4.671 4.340 0.004 0.000 0.231 42 L C 1.998 178.969 176.870 0.168 0.000 1.153 42 L CA -0.042 54.888 54.840 0.149 0.000 0.933 42 L CB -0.008 42.088 42.059 0.062 0.000 1.175 42 L HN 0.183 nan 8.230 nan 0.000 0.473 43 R N -0.532 120.062 120.500 0.157 0.000 3.609 43 R HA 0.058 4.400 4.340 0.004 0.000 0.149 43 R C 1.886 178.264 176.300 0.129 0.000 0.948 43 R CA 0.403 56.595 56.100 0.154 0.000 1.014 43 R CB -0.475 29.919 30.300 0.157 0.000 1.404 43 R HN -0.121 nan 8.270 nan 0.000 0.493 44 E N 0.686 120.959 120.200 0.121 0.000 2.097 44 E HA -0.071 4.281 4.350 0.004 0.000 0.196 44 E C 1.758 178.436 176.600 0.130 0.000 1.000 44 E CA 2.347 58.828 56.400 0.135 0.000 0.804 44 E CB -0.901 28.899 29.700 0.166 0.000 0.740 44 E HN 0.555 nan 8.360 nan 0.000 0.454 45 G N 0.249 109.133 108.800 0.139 0.000 2.448 45 G HA2 -0.264 3.698 3.960 0.004 0.000 0.219 45 G HA3 -0.264 3.698 3.960 0.004 0.000 0.219 45 G C 1.257 176.226 174.900 0.115 0.000 1.127 45 G CA 0.761 45.956 45.100 0.158 0.000 0.766 45 G HN 0.332 nan 8.290 nan 0.000 0.552 46 E N 0.195 120.453 120.200 0.098 0.000 2.338 46 E HA -0.093 4.260 4.350 0.004 0.000 0.197 46 E C 2.276 178.820 176.600 -0.092 0.000 1.007 46 E CA 0.467 56.837 56.400 -0.050 0.000 0.849 46 E CB -0.039 29.686 29.700 0.040 0.000 0.774 46 E HN 0.577 nan 8.360 nan 0.000 0.506 47 Q N -0.095 119.708 119.800 0.006 0.000 2.451 47 Q HA -0.005 4.337 4.340 0.004 0.000 0.206 47 Q C 0.282 176.287 176.000 0.008 0.000 0.947 47 Q CA -0.177 55.628 55.803 0.003 0.000 0.937 47 Q CB 0.007 28.783 28.738 0.063 0.000 1.025 47 Q HN 0.109 nan 8.270 nan 0.000 0.511 48 F N 0.780 120.651 119.950 -0.132 0.000 2.572 48 F HA 0.070 4.599 4.527 0.003 0.000 0.370 48 F C 1.245 176.920 175.800 -0.209 0.000 1.103 48 F CA -0.147 57.773 58.000 -0.134 0.000 1.286 48 F CB 0.642 39.566 39.000 -0.126 0.000 1.105 48 F HN -0.022 nan 8.300 nan 0.000 0.583 49 A N 4.222 126.452 122.820 -0.983 0.000 1.958 49 A HA -0.303 4.019 4.320 0.004 0.000 0.221 49 A C 1.717 178.927 177.584 -0.623 0.000 1.178 49 A CA 2.267 53.875 52.037 -0.714 0.000 0.642 49 A CB -0.666 17.965 19.000 -0.614 0.000 0.816 49 A HN 0.779 nan 8.150 nan 0.000 0.453 50 N N -1.255 116.946 118.700 -0.832 0.000 2.282 50 N HA 0.395 5.137 4.740 0.004 0.000 0.240 50 N C -0.416 174.969 175.510 -0.209 0.000 1.182 50 N CA 0.559 53.458 53.050 -0.252 0.000 0.874 50 N CB 0.302 38.764 38.487 -0.042 0.000 1.126 50 N HN 0.375 nan 8.380 nan 0.000 0.516 51 A N 0.396 122.882 122.820 -0.557 0.000 2.276 51 A HA 0.554 4.876 4.320 0.004 0.000 0.300 51 A C -0.973 175.868 177.584 -1.238 0.000 1.235 51 A CA -0.167 51.406 52.037 -0.775 0.000 0.867 51 A CB -0.230 18.313 19.000 -0.761 0.000 1.137 51 A HN 0.251 nan 8.150 nan 0.000 0.527 52 F N 2.976 122.702 119.950 -0.375 0.000 2.566 52 F HA 0.309 4.838 4.527 0.004 0.000 0.352 52 F C -0.723 175.053 175.800 -0.040 0.000 1.534 52 F CA -0.817 57.081 58.000 -0.171 0.000 1.097 52 F CB 0.268 39.226 39.000 -0.071 0.000 1.488 52 F HN 0.443 nan 8.300 nan 0.000 0.562 53 F N 1.895 121.919 119.950 0.123 0.000 2.578 53 F HA 0.166 4.695 4.527 0.003 0.000 0.376 53 F C 1.047 176.905 175.800 0.097 0.000 1.085 53 F CA -1.091 56.967 58.000 0.096 0.000 1.260 53 F CB 0.108 39.142 39.000 0.058 0.000 1.095 53 F HN 0.276 nan 8.300 nan 0.000 0.573 54 D N 0.554 121.122 120.400 0.281 0.000 2.423 54 D HA 0.138 4.780 4.640 0.004 0.000 0.255 54 D C 0.998 177.377 176.300 0.132 0.000 1.174 54 D CA -0.514 53.590 54.000 0.173 0.000 1.008 54 D CB 0.121 40.996 40.800 0.125 0.000 1.101 54 D HN 0.441 nan 8.370 nan 0.000 0.516 55 T N -0.318 114.292 114.554 0.093 0.000 2.624 55 T HA -0.238 4.114 4.350 0.004 0.000 0.268 55 T C 1.950 176.675 174.700 0.040 0.000 1.041 55 T CA 3.073 65.210 62.100 0.063 0.000 1.159 55 T CB -0.897 68.001 68.868 0.049 0.000 0.863 55 T HN 0.723 nan 8.240 nan 0.000 0.434 56 E N 1.322 121.546 120.200 0.040 0.000 2.153 56 E HA -0.131 4.221 4.350 0.004 0.000 0.194 56 E C 1.921 178.524 176.600 0.006 0.000 0.988 56 E CA 1.716 58.129 56.400 0.022 0.000 0.811 56 E CB -0.540 29.176 29.700 0.027 0.000 0.746 56 E HN 0.495 nan 8.360 nan 0.000 0.466 57 K N 0.353 120.763 120.400 0.016 0.000 2.116 57 K HA 0.045 4.367 4.320 0.004 0.000 0.203 57 K C 2.148 178.659 176.600 -0.149 0.000 1.052 57 K CA 1.384 57.654 56.287 -0.030 0.000 0.952 57 K CB 0.020 32.554 32.500 0.056 0.000 0.729 57 K HN 0.324 nan 8.250 nan 0.000 0.446 58 K N 0.120 120.452 120.400 -0.113 0.000 2.063 58 K HA -0.071 4.251 4.320 0.004 0.000 0.208 58 K C 2.035 178.575 176.600 -0.100 0.000 1.048 58 K CA 1.784 57.982 56.287 -0.148 0.000 0.928 58 K CB -0.215 32.268 32.500 -0.028 0.000 0.713 58 K HN 0.125 nan 8.250 nan 0.000 0.442 59 I N 0.984 121.524 120.570 -0.050 0.000 2.315 59 I HA -0.292 3.880 4.170 0.004 0.000 0.248 59 I C 2.540 178.629 176.117 -0.046 0.000 1.117 59 I CA 1.215 62.495 61.300 -0.034 0.000 1.404 59 I CB -0.133 37.859 38.000 -0.012 0.000 1.071 59 I HN 0.237 nan 8.210 nan 0.000 0.419 60 Q N 0.609 120.375 119.800 -0.057 0.000 2.020 60 Q HA -0.207 4.136 4.340 0.004 0.000 0.202 60 Q C 2.335 178.287 176.000 -0.080 0.000 0.982 60 Q CA 1.791 57.559 55.803 -0.059 0.000 0.838 60 Q CB -0.068 28.636 28.738 -0.057 0.000 0.899 60 Q HN 0.495 nan 8.270 nan 0.000 0.423 61 I N 0.133 120.624 120.570 -0.133 0.000 2.286 61 I HA -0.276 3.896 4.170 0.004 0.000 0.248 61 I C 2.312 178.371 176.117 -0.097 0.000 1.115 61 I CA 0.941 62.148 61.300 -0.155 0.000 1.392 61 I CB -0.334 37.493 38.000 -0.289 0.000 1.065 61 I HN 0.193 nan 8.210 nan 0.000 0.418 62 A N 0.796 123.570 122.820 -0.077 0.000 1.902 62 A HA -0.214 4.108 4.320 0.004 0.000 0.217 62 A C 2.311 179.886 177.584 -0.014 0.000 1.181 62 A CA 1.597 53.614 52.037 -0.033 0.000 0.623 62 A CB -0.424 18.563 19.000 -0.021 0.000 0.818 62 A HN 0.304 nan 8.150 nan 0.000 0.443 63 K N -0.272 120.117 120.400 -0.020 0.000 2.057 63 K HA -0.068 4.255 4.320 0.004 0.000 0.207 63 K C 2.254 178.855 176.600 0.002 0.000 1.049 63 K CA 1.195 57.477 56.287 -0.009 0.000 0.931 63 K CB -0.304 32.186 32.500 -0.016 0.000 0.714 63 K HN 0.445 nan 8.250 nan 0.000 0.440 64 A N 1.115 123.931 122.820 -0.006 0.000 1.929 64 A HA -0.080 4.242 4.320 0.004 0.000 0.216 64 A C 2.089 179.707 177.584 0.057 0.000 1.176 64 A CA 1.043 53.087 52.037 0.012 0.000 0.628 64 A CB -0.494 18.493 19.000 -0.022 0.000 0.816 64 A HN 0.143 nan 8.150 nan 0.000 0.444 65 L N -0.662 120.581 121.223 0.034 0.000 2.046 65 L HA -0.194 4.148 4.340 0.004 0.000 0.208 65 L C 2.399 179.353 176.870 0.140 0.000 1.077 65 L CA 1.763 56.652 54.840 0.081 0.000 0.747 65 L CB -0.453 41.628 42.059 0.036 0.000 0.896 65 L HN 0.417 nan 8.230 nan 0.000 0.432 66 D N -0.088 120.357 120.400 0.076 0.000 2.097 66 D HA -0.189 4.454 4.640 0.004 0.000 0.195 66 D C 1.931 178.258 176.300 0.046 0.000 0.989 66 D CA 1.169 55.198 54.000 0.049 0.000 0.827 66 D CB 0.036 40.845 40.800 0.015 0.000 0.966 66 D HN 0.161 nan 8.370 nan 0.000 0.456 67 N N -0.399 118.334 118.700 0.054 0.000 2.166 67 N HA -0.172 4.571 4.740 0.004 0.000 0.186 67 N C 1.690 177.243 175.510 0.072 0.000 1.019 67 N CA 0.505 53.578 53.050 0.040 0.000 0.856 67 N CB -0.515 37.994 38.487 0.036 0.000 0.993 67 N HN 0.290 nan 8.380 nan 0.000 0.426 68 F N 0.754 120.707 119.950 0.004 0.000 2.234 68 F HA 0.031 4.561 4.527 0.004 0.000 0.299 68 F C 1.489 177.338 175.800 0.082 0.000 1.087 68 F CA 1.456 59.483 58.000 0.045 0.000 1.340 68 F CB -0.014 39.022 39.000 0.060 0.000 1.031 68 F HN 0.188 nan 8.300 nan 0.000 0.500 69 G N 0.313 109.169 108.800 0.094 0.000 2.159 69 G HA2 -0.149 3.813 3.960 0.004 0.000 0.170 69 G HA3 -0.149 3.813 3.960 0.004 0.000 0.170 69 G C 0.022 174.925 174.900 0.004 0.000 1.007 69 G CA -0.091 44.955 45.100 -0.091 0.000 0.672 69 G HN 0.814 nan 8.290 nan 0.000 0.507 70 V N -1.795 118.281 119.914 0.269 0.000 2.843 70 V HA 0.477 4.599 4.120 0.004 0.000 0.305 70 V C 1.110 177.248 176.094 0.074 0.000 1.065 70 V CA 0.739 63.210 62.300 0.284 0.000 1.116 70 V CB 1.194 33.204 31.823 0.311 0.000 0.968 70 V HN 0.082 nan 8.190 nan 0.000 0.487 71 D N 1.390 121.812 120.400 0.037 0.000 2.213 71 D HA 0.103 4.745 4.640 0.004 0.000 0.205 71 D C -0.157 175.890 176.300 -0.423 0.000 0.961 71 D CA 1.624 55.489 54.000 -0.224 0.000 0.853 71 D CB 0.148 40.791 40.800 -0.261 0.000 0.967 71 D HN 0.757 nan 8.370 nan 0.000 0.496 72 Y N -0.180 120.186 120.300 0.110 0.000 2.492 72 Y HA 0.395 4.947 4.550 0.004 0.000 0.346 72 Y C 0.090 176.050 175.900 0.102 0.000 0.997 72 Y CA -1.292 56.873 58.100 0.108 0.000 1.025 72 Y CB 1.875 40.419 38.460 0.140 0.000 1.263 72 Y HN -0.247 nan 8.280 nan 0.000 0.454 73 I N -0.777 119.931 120.570 0.231 0.000 2.530 73 I HA 0.718 4.890 4.170 0.004 0.000 0.297 73 I C -0.864 175.352 176.117 0.164 0.000 1.011 73 I CA -0.840 60.561 61.300 0.168 0.000 1.107 73 I CB 2.264 40.325 38.000 0.102 0.000 1.285 73 I HN 0.655 nan 8.210 nan 0.000 0.436 74 E N 5.796 126.081 120.200 0.142 0.000 2.191 74 E HA 0.650 5.002 4.350 0.004 0.000 0.274 74 E C -1.570 175.106 176.600 0.127 0.000 0.948 74 E CA -0.804 55.676 56.400 0.133 0.000 0.802 74 E CB 1.911 31.684 29.700 0.122 0.000 1.137 74 E HN 0.660 nan 8.360 nan 0.000 0.397 75 L N 2.428 123.730 121.223 0.131 0.000 2.342 75 L HA 0.392 4.734 4.340 0.004 0.000 0.271 75 L C 0.054 177.012 176.870 0.147 0.000 1.008 75 L CA -1.152 53.760 54.840 0.120 0.000 0.818 75 L CB 2.006 44.114 42.059 0.081 0.000 1.296 75 L HN 0.577 nan 8.230 nan 0.000 0.427 76 T N 1.123 115.765 114.554 0.147 0.000 2.891 76 T HA -0.085 4.267 4.350 0.004 0.000 0.296 76 T C 0.598 175.293 174.700 -0.007 0.000 1.025 76 T CA 0.319 62.505 62.100 0.143 0.000 1.149 76 T CB 0.356 69.297 68.868 0.122 0.000 1.007 76 T HN 0.621 nan 8.240 nan 0.000 0.528 77 S N 4.796 120.356 115.700 -0.234 0.000 2.642 77 S HA 0.003 4.475 4.470 0.004 0.000 0.308 77 S C -0.972 173.549 174.600 -0.131 0.000 1.255 77 S CA -1.196 56.779 58.200 -0.374 0.000 1.057 77 S CB 0.389 63.252 63.200 -0.562 0.000 0.785 77 S HN 0.496 nan 8.310 nan 0.000 0.500 78 P HA 0.035 nan 4.420 nan 0.000 0.237 78 P C 1.118 178.404 177.300 -0.023 0.000 1.178 78 P CA 0.283 63.365 63.100 -0.030 0.000 0.766 78 P CB 0.040 31.732 31.700 -0.013 0.000 0.876 79 V N 0.225 120.115 119.914 -0.040 0.000 2.871 79 V HA -0.090 4.032 4.120 0.004 0.000 0.256 79 V C 2.662 178.748 176.094 -0.014 0.000 1.082 79 V CA 1.522 63.807 62.300 -0.024 0.000 1.105 79 V CB -1.325 30.483 31.823 -0.025 0.000 0.713 79 V HN 0.094 nan 8.190 nan 0.000 0.473 80 A N 0.582 123.393 122.820 -0.015 0.000 1.892 80 A HA -0.080 4.242 4.320 0.004 0.000 0.218 80 A C 1.375 178.968 177.584 0.016 0.000 1.188 80 A CA 2.026 54.068 52.037 0.008 0.000 0.631 80 A CB -0.208 18.805 19.000 0.022 0.000 0.822 80 A HN 0.752 nan 8.150 nan 0.000 0.447 81 S N -3.741 111.970 115.700 0.018 0.000 2.636 81 S HA 0.456 4.929 4.470 0.004 0.000 0.268 81 S C 0.172 174.785 174.600 0.021 0.000 1.159 81 S CA 0.152 58.365 58.200 0.022 0.000 0.815 81 S CB 1.103 64.323 63.200 0.033 0.000 1.130 81 S HN 0.080 nan 8.310 nan 0.000 0.471 82 E N 0.833 121.046 120.200 0.021 0.000 2.051 82 E HA -0.167 4.185 4.350 0.004 0.000 0.192 82 E C 1.921 178.537 176.600 0.027 0.000 0.991 82 E CA 2.134 58.547 56.400 0.021 0.000 0.799 82 E CB -0.343 29.369 29.700 0.020 0.000 0.748 82 E HN 0.649 nan 8.360 nan 0.000 0.449 83 Q N -0.219 119.602 119.800 0.035 0.000 2.096 83 Q HA -0.181 4.161 4.340 0.004 0.000 0.204 83 Q C 2.229 178.257 176.000 0.047 0.000 0.982 83 Q CA 1.839 57.669 55.803 0.044 0.000 0.850 83 Q CB -0.350 28.422 28.738 0.056 0.000 0.901 83 Q HN 0.311 nan 8.270 nan 0.000 0.422 84 S N -0.183 115.544 115.700 0.045 0.000 2.399 84 S HA -0.154 4.318 4.470 0.004 0.000 0.231 84 S C 1.942 176.560 174.600 0.029 0.000 1.022 84 S CA 1.107 59.333 58.200 0.043 0.000 0.983 84 S CB -0.144 63.078 63.200 0.037 0.000 0.803 84 S HN 0.364 nan 8.310 nan 0.000 0.480 85 R N 0.209 120.723 120.500 0.023 0.000 2.057 85 R HA -0.002 4.340 4.340 0.004 0.000 0.229 85 R C 2.690 179.004 176.300 0.023 0.000 1.136 85 R CA 1.602 57.713 56.100 0.018 0.000 0.952 85 R CB -0.377 29.932 30.300 0.015 0.000 0.848 85 R HN 0.525 nan 8.270 nan 0.000 0.430 86 Q N 0.086 119.902 119.800 0.026 0.000 2.112 86 Q HA -0.202 4.140 4.340 0.004 0.000 0.206 86 Q C 1.478 177.496 176.000 0.029 0.000 0.987 86 Q CA 1.875 57.694 55.803 0.027 0.000 0.858 86 Q CB -0.030 28.725 28.738 0.028 0.000 0.905 86 Q HN 0.365 nan 8.270 nan 0.000 0.420 87 D N -0.580 119.842 120.400 0.036 0.000 2.183 87 D HA -0.105 4.537 4.640 0.004 0.000 0.203 87 D C 1.816 178.137 176.300 0.035 0.000 0.969 87 D CA 0.494 54.518 54.000 0.039 0.000 0.842 87 D CB -0.383 40.449 40.800 0.054 0.000 0.957 87 D HN 0.252 nan 8.370 nan 0.000 0.484 88 C N 1.116 120.436 119.300 0.033 0.000 2.453 88 C HA -0.085 4.378 4.460 0.004 0.000 0.277 88 C C 2.437 177.443 174.990 0.027 0.000 1.262 88 C CA 0.770 59.806 59.018 0.031 0.000 1.718 88 C CB -0.794 26.961 27.740 0.025 0.000 2.031 88 C HN 0.310 nan 8.230 nan 0.000 0.480 89 E N 0.740 120.955 120.200 0.024 0.000 2.070 89 E HA -0.232 4.121 4.350 0.004 0.000 0.197 89 E C 2.399 179.011 176.600 0.020 0.000 1.004 89 E CA 1.590 58.003 56.400 0.022 0.000 0.805 89 E CB -0.380 29.332 29.700 0.021 0.000 0.744 89 E HN 0.760 nan 8.360 nan 0.000 0.451 90 A N 1.058 123.890 122.820 0.020 0.000 1.933 90 A HA -0.169 4.153 4.320 0.004 0.000 0.218 90 A C 2.177 179.770 177.584 0.015 0.000 1.175 90 A CA 1.171 53.218 52.037 0.017 0.000 0.628 90 A CB -0.520 18.492 19.000 0.019 0.000 0.814 90 A HN 0.150 nan 8.150 nan 0.000 0.444 91 I N -0.842 119.739 120.570 0.018 0.000 2.353 91 I HA -0.235 3.937 4.170 0.004 0.000 0.248 91 I C 2.116 178.243 176.117 0.018 0.000 1.119 91 I CA 0.661 61.971 61.300 0.017 0.000 1.417 91 I CB -0.313 37.699 38.000 0.020 0.000 1.078 91 I HN 0.333 nan 8.210 nan 0.000 0.421 92 C N 0.842 120.155 119.300 0.021 0.000 2.422 92 C HA -0.107 4.355 4.460 0.004 0.000 0.286 92 C C 2.318 177.316 174.990 0.014 0.000 1.412 92 C CA 0.776 59.806 59.018 0.020 0.000 1.786 92 C CB -1.221 26.532 27.740 0.023 0.000 1.835 92 C HN 0.394 nan 8.230 nan 0.000 0.533 93 K N 0.302 120.709 120.400 0.012 0.000 2.374 93 K HA 0.207 4.529 4.320 0.004 0.000 0.196 93 K C 1.304 177.907 176.600 0.005 0.000 1.023 93 K CA 0.168 56.460 56.287 0.008 0.000 1.103 93 K CB 0.052 32.558 32.500 0.009 0.000 0.848 93 K HN 0.512 nan 8.250 nan 0.000 0.528 94 L N 0.101 121.326 121.223 0.004 0.000 2.478 94 L HA 0.019 4.361 4.340 0.004 0.000 0.223 94 L C 1.129 177.997 176.870 -0.003 0.000 1.140 94 L CA 0.641 55.481 54.840 0.001 0.000 0.842 94 L CB -0.315 41.744 42.059 0.000 0.000 0.953 94 L HN 0.393 nan 8.230 nan 0.000 0.452 95 G N 0.637 109.436 108.800 -0.003 0.000 2.176 95 G HA2 -0.270 3.692 3.960 0.004 0.000 0.252 95 G HA3 -0.270 3.692 3.960 0.004 0.000 0.252 95 G C 0.236 175.129 174.900 -0.011 0.000 1.024 95 G CA -0.144 44.951 45.100 -0.007 0.000 0.755 95 G HN 0.229 nan 8.290 nan 0.000 0.507 96 L N -1.441 119.776 121.223 -0.009 0.000 2.473 96 L HA 0.494 4.836 4.340 0.004 0.000 0.268 96 L C 2.061 178.917 176.870 -0.024 0.000 1.215 96 L CA 0.471 55.302 54.840 -0.014 0.000 0.823 96 L CB -0.012 42.044 42.059 -0.006 0.000 1.099 96 L HN 0.285 nan 8.230 nan 0.000 0.483 97 K N 1.325 121.704 120.400 -0.036 0.000 2.098 97 K HA -0.007 4.316 4.320 0.004 0.000 0.203 97 K C 0.905 177.461 176.600 -0.073 0.000 1.051 97 K CA 0.981 57.236 56.287 -0.054 0.000 0.957 97 K CB -0.969 31.491 32.500 -0.066 0.000 0.738 97 K HN 0.883 nan 8.250 nan 0.000 0.447 98 C N 1.507 120.766 119.300 -0.069 0.000 2.689 98 C HA 0.549 5.011 4.460 0.004 0.000 0.409 98 C C 0.175 175.117 174.990 -0.080 0.000 1.293 98 C CA -1.811 57.146 59.018 -0.102 0.000 2.136 98 C CB 0.004 27.715 27.740 -0.048 0.000 2.719 98 C HN 0.454 nan 8.230 nan 0.000 0.644 99 K N 2.529 122.844 120.400 -0.140 0.000 2.326 99 K HA 0.379 4.701 4.320 0.004 0.000 0.275 99 K C 0.060 176.721 176.600 0.102 0.000 1.018 99 K CA -0.083 56.195 56.287 -0.015 0.000 0.962 99 K CB 0.535 33.042 32.500 0.013 0.000 0.953 99 K HN 0.604 nan 8.250 nan 0.000 0.475 100 I N 4.955 125.586 120.570 0.102 0.000 2.321 100 I HA 0.290 4.462 4.170 0.004 0.000 0.291 100 I C 0.352 176.546 176.117 0.129 0.000 0.998 100 I CA -0.568 60.798 61.300 0.110 0.000 1.227 100 I CB 0.216 38.258 38.000 0.069 0.000 1.368 100 I HN 0.292 nan 8.210 nan 0.000 0.466 101 L N 5.020 126.330 121.223 0.146 0.000 2.334 101 L HA 0.703 5.045 4.340 0.004 0.000 0.270 101 L C 0.403 177.333 176.870 0.099 0.000 1.018 101 L CA -0.380 54.532 54.840 0.120 0.000 0.811 101 L CB 2.086 44.215 42.059 0.116 0.000 1.271 101 L HN 0.558 nan 8.230 nan 0.000 0.443 102 T N -1.361 113.241 114.554 0.081 0.000 2.804 102 T HA 0.578 4.931 4.350 0.004 0.000 0.290 102 T C -1.516 173.240 174.700 0.093 0.000 1.099 102 T CA -0.519 61.624 62.100 0.071 0.000 1.011 102 T CB 1.436 70.304 68.868 -0.000 0.000 1.291 102 T HN 0.843 nan 8.240 nan 0.000 0.523 103 H N -0.355 118.724 119.070 0.016 0.000 2.865 103 H HA 0.840 5.398 4.556 0.004 0.000 0.372 103 H C -0.583 174.753 175.328 0.013 0.000 1.173 103 H CA -1.003 55.045 56.048 -0.000 0.000 1.147 103 H CB 1.024 30.769 29.762 -0.028 0.000 1.805 103 H HN 0.761 nan 8.280 nan 0.000 0.553 104 I N -1.806 118.792 120.570 0.046 0.000 3.174 104 I HA 0.606 4.779 4.170 0.004 0.000 0.313 104 I C -0.561 175.606 176.117 0.082 0.000 1.155 104 I CA -1.621 59.692 61.300 0.022 0.000 0.977 104 I CB 2.481 40.497 38.000 0.027 0.000 1.248 104 I HN 0.507 nan 8.210 nan 0.000 0.453 105 R N 0.479 121.032 120.500 0.087 0.000 2.583 105 R HA 0.312 4.654 4.340 0.004 0.000 0.268 105 R C -0.361 175.926 176.300 -0.021 0.000 1.101 105 R CA -0.654 55.483 56.100 0.063 0.000 1.180 105 R CB 0.861 31.265 30.300 0.173 0.000 1.128 105 R HN 0.748 nan 8.270 nan 0.000 0.568 106 C N 3.372 122.560 119.300 -0.187 0.000 3.424 106 C HA 0.147 4.610 4.460 0.004 0.000 0.577 106 C C -0.556 174.177 174.990 -0.428 0.000 1.086 106 C CA -0.017 58.867 59.018 -0.222 0.000 1.153 106 C CB -2.285 25.359 27.740 -0.159 0.000 1.411 106 C HN 0.456 nan 8.230 nan 0.000 0.636 107 H N 1.978 121.055 119.070 0.012 0.000 2.679 107 H HA 0.188 4.746 4.556 0.004 0.000 0.360 107 H C 0.436 175.743 175.328 -0.036 0.000 1.105 107 H CA -0.611 55.430 56.048 -0.012 0.000 1.196 107 H CB 1.491 31.243 29.762 -0.017 0.000 1.636 107 H HN 0.308 nan 8.280 nan 0.000 0.531 108 M N 1.513 121.139 119.600 0.043 0.000 2.159 108 M HA -0.140 4.342 4.480 0.004 0.000 0.263 108 M C 1.159 177.384 176.300 -0.125 0.000 1.063 108 M CA 1.628 56.868 55.300 -0.099 0.000 1.110 108 M CB -0.160 32.349 32.600 -0.151 0.000 1.374 108 M HN 0.527 nan 8.290 nan 0.000 0.411 109 D N 0.377 120.746 120.400 -0.052 0.000 2.103 109 D HA -0.190 4.452 4.640 0.004 0.000 0.190 109 D C 1.586 177.872 176.300 -0.023 0.000 0.997 109 D CA 1.808 55.777 54.000 -0.052 0.000 0.833 109 D CB -0.622 40.153 40.800 -0.042 0.000 0.961 109 D HN 0.370 nan 8.370 nan 0.000 0.447 110 D N 0.565 120.976 120.400 0.019 0.000 2.133 110 D HA -0.160 4.482 4.640 0.004 0.000 0.195 110 D C 1.963 178.290 176.300 0.045 0.000 0.997 110 D CA 1.511 55.532 54.000 0.034 0.000 0.840 110 D CB -0.452 40.389 40.800 0.069 0.000 0.947 110 D HN 0.200 nan 8.370 nan 0.000 0.452 111 A N 0.989 123.839 122.820 0.051 0.000 1.877 111 A HA -0.213 4.109 4.320 0.004 0.000 0.216 111 A C 2.172 179.884 177.584 0.213 0.000 1.186 111 A CA 1.421 53.537 52.037 0.132 0.000 0.620 111 A CB -0.391 18.696 19.000 0.144 0.000 0.822 111 A HN 0.117 nan 8.150 nan 0.000 0.443 112 R N -0.574 119.958 120.500 0.053 0.000 2.083 112 R HA -0.119 4.223 4.340 0.004 0.000 0.237 112 R C 2.102 178.477 176.300 0.125 0.000 1.137 112 R CA 1.613 57.785 56.100 0.120 0.000 0.951 112 R CB -0.938 29.338 30.300 -0.040 0.000 0.851 112 R HN 0.417 nan 8.270 nan 0.000 0.434 113 V N 1.372 121.323 119.914 0.063 0.000 2.287 113 V HA -0.290 3.832 4.120 0.004 0.000 0.248 113 V C 2.598 178.727 176.094 0.059 0.000 1.053 113 V CA 2.090 64.419 62.300 0.049 0.000 1.027 113 V CB -0.910 30.926 31.823 0.021 0.000 0.646 113 V HN 0.421 nan 8.190 nan 0.000 0.447 114 A N 0.578 123.438 122.820 0.066 0.000 1.877 114 A HA -0.165 4.157 4.320 0.004 0.000 0.216 114 A C 2.401 180.027 177.584 0.070 0.000 1.186 114 A CA 2.373 54.443 52.037 0.056 0.000 0.620 114 A CB -0.862 18.168 19.000 0.050 0.000 0.822 114 A HN 0.683 nan 8.150 nan 0.000 0.443 115 V N -2.292 117.688 119.914 0.110 0.000 2.490 115 V HA -0.166 3.956 4.120 0.004 0.000 0.250 115 V C 1.832 177.960 176.094 0.056 0.000 1.061 115 V CA 2.191 64.536 62.300 0.075 0.000 1.064 115 V CB -0.915 30.944 31.823 0.060 0.000 0.670 115 V HN 0.412 nan 8.190 nan 0.000 0.461 116 E N 1.720 121.964 120.200 0.074 0.000 2.268 116 E HA -0.110 4.243 4.350 0.004 0.000 0.195 116 E C 2.427 179.049 176.600 0.037 0.000 0.995 116 E CA 1.756 58.188 56.400 0.053 0.000 0.836 116 E CB -0.801 28.934 29.700 0.058 0.000 0.763 116 E HN 0.945 nan 8.360 nan 0.000 0.491 117 T N -2.952 111.623 114.554 0.036 0.000 3.055 117 T HA 0.133 4.485 4.350 0.004 0.000 0.265 117 T C 1.538 176.253 174.700 0.025 0.000 1.111 117 T CA 0.922 63.039 62.100 0.028 0.000 1.118 117 T CB 0.007 68.891 68.868 0.026 0.000 0.909 117 T HN 0.232 nan 8.240 nan 0.000 0.501 118 G N 1.055 109.869 108.800 0.024 0.000 2.131 118 G HA2 -0.183 3.779 3.960 0.004 0.000 0.223 118 G HA3 -0.183 3.779 3.960 0.004 0.000 0.223 118 G C 0.112 175.028 174.900 0.025 0.000 0.990 118 G CA -0.029 45.084 45.100 0.021 0.000 0.671 118 G HN 1.425 nan 8.290 nan 0.000 0.521 119 V N -2.346 117.587 119.914 0.031 0.000 3.051 119 V HA 0.493 4.615 4.120 0.004 0.000 0.306 119 V C 1.190 177.310 176.094 0.043 0.000 1.083 119 V CA 0.514 62.839 62.300 0.042 0.000 1.104 119 V CB 1.127 32.978 31.823 0.048 0.000 1.027 119 V HN 0.097 nan 8.190 nan 0.000 0.483 120 D N 2.242 122.678 120.400 0.060 0.000 2.289 120 D HA 0.213 4.855 4.640 0.004 0.000 0.207 120 D C 0.770 177.116 176.300 0.077 0.000 0.966 120 D CA 1.634 55.674 54.000 0.067 0.000 0.868 120 D CB 0.679 41.531 40.800 0.086 0.000 0.943 120 D HN 0.922 nan 8.370 nan 0.000 0.514 121 G N -0.221 108.628 108.800 0.081 0.000 2.718 121 G HA2 0.479 4.441 3.960 0.004 0.000 0.295 121 G HA3 0.479 4.441 3.960 0.004 0.000 0.295 121 G C -1.529 173.404 174.900 0.057 0.000 1.421 121 G CA -0.394 44.746 45.100 0.067 0.000 0.902 121 G HN -0.070 nan 8.290 nan 0.000 0.501 122 V N 1.174 121.117 119.914 0.048 0.000 2.531 122 V HA 0.420 4.542 4.120 0.004 0.000 0.301 122 V C -1.061 175.065 176.094 0.053 0.000 1.034 122 V CA -0.780 61.553 62.300 0.055 0.000 0.865 122 V CB 1.841 33.703 31.823 0.065 0.000 0.995 122 V HN 0.768 nan 8.190 nan 0.000 0.424 123 D N 3.376 123.811 120.400 0.059 0.000 2.280 123 D HA 0.370 5.012 4.640 0.004 0.000 0.243 123 D C -0.393 175.937 176.300 0.049 0.000 1.129 123 D CA -0.035 53.990 54.000 0.041 0.000 0.848 123 D CB 1.783 42.599 40.800 0.026 0.000 1.107 123 D HN 0.276 nan 8.370 nan 0.000 0.471 124 V N 4.641 124.578 119.914 0.038 0.000 2.408 124 V HA 0.245 4.367 4.120 0.004 0.000 0.267 124 V C 0.274 176.263 176.094 -0.176 0.000 1.047 124 V CA -0.652 61.654 62.300 0.009 0.000 0.937 124 V CB 1.187 33.094 31.823 0.140 0.000 0.999 124 V HN 0.323 nan 8.190 nan 0.000 0.472 125 V N 6.769 126.590 119.914 -0.154 0.000 2.459 125 V HA 0.614 4.737 4.120 0.004 0.000 0.295 125 V C -0.167 175.781 176.094 -0.243 0.000 1.029 125 V CA -0.514 61.641 62.300 -0.241 0.000 0.874 125 V CB 1.482 33.218 31.823 -0.144 0.000 0.985 125 V HN 0.832 nan 8.190 nan 0.000 0.438 126 I N 2.003 122.371 120.570 -0.337 0.000 3.002 126 I HA 1.006 5.178 4.170 0.004 0.000 0.310 126 I C 0.487 176.503 176.117 -0.168 0.000 1.087 126 I CA -0.727 60.439 61.300 -0.223 0.000 1.017 126 I CB 1.389 39.276 38.000 -0.187 0.000 1.226 126 I HN 0.579 nan 8.210 nan 0.000 0.443 142 T N -0.040 114.502 114.554 -0.020 0.000 2.904 142 T HA 0.077 4.429 4.350 0.004 0.000 0.267 142 T C 1.811 176.500 174.700 -0.019 0.000 1.059 142 T CA 3.642 65.730 62.100 -0.021 0.000 1.137 142 T CB -0.758 68.100 68.868 -0.017 0.000 0.879 142 T HN 1.414 nan 8.240 nan 0.000 0.467 143 Y N 1.255 121.547 120.300 -0.014 0.000 2.242 143 Y HA 0.102 4.655 4.550 0.004 0.000 0.291 143 Y C 2.406 178.299 175.900 -0.012 0.000 1.137 143 Y CA 1.556 59.649 58.100 -0.011 0.000 1.181 143 Y CB -0.941 37.515 38.460 -0.006 0.000 0.989 143 Y HN 0.432 nan 8.280 nan 0.000 0.527 144 I N -0.071 120.492 120.570 -0.011 0.000 2.163 144 I HA -0.297 3.875 4.170 0.004 0.000 0.243 144 I C 2.583 178.696 176.117 -0.006 0.000 1.085 144 I CA 1.802 63.103 61.300 0.001 0.000 1.347 144 I CB -0.324 37.684 38.000 0.013 0.000 1.044 144 I HN 0.503 nan 8.210 nan 0.000 0.408 145 I N 0.821 121.371 120.570 -0.033 0.000 2.546 145 I HA -0.224 3.948 4.170 0.004 0.000 0.255 145 I C 1.777 177.857 176.117 -0.060 0.000 1.163 145 I CA 1.687 62.944 61.300 -0.071 0.000 1.457 145 I CB -0.612 37.337 38.000 -0.086 0.000 1.092 145 I HN 0.233 nan 8.210 nan 0.000 0.434 146 D N 0.099 120.477 120.400 -0.036 0.000 2.097 146 D HA -0.169 4.473 4.640 0.004 0.000 0.197 146 D C 2.280 178.569 176.300 -0.019 0.000 0.984 146 D CA 1.468 55.452 54.000 -0.026 0.000 0.826 146 D CB -0.201 40.588 40.800 -0.018 0.000 0.973 146 D HN 0.239 nan 8.370 nan 0.000 0.460 147 S N 0.226 115.917 115.700 -0.015 0.000 2.356 147 S HA -0.165 4.307 4.470 0.004 0.000 0.223 147 S C 2.075 176.674 174.600 -0.001 0.000 1.032 147 S CA 1.684 59.877 58.200 -0.012 0.000 1.005 147 S CB -0.264 62.921 63.200 -0.025 0.000 0.867 147 S HN 0.239 nan 8.310 nan 0.000 0.449 148 A N 0.473 123.298 122.820 0.008 0.000 1.940 148 A HA -0.087 4.235 4.320 0.004 0.000 0.219 148 A C 2.366 179.940 177.584 -0.016 0.000 1.176 148 A CA 2.353 54.408 52.037 0.030 0.000 0.631 148 A CB -1.575 17.422 19.000 -0.006 0.000 0.814 148 A HN 0.617 nan 8.150 nan 0.000 0.446 149 T N -0.664 113.864 114.554 -0.043 0.000 2.746 149 T HA -0.142 4.210 4.350 0.004 0.000 0.267 149 T C 1.841 176.546 174.700 0.009 0.000 1.039 149 T CA 1.452 63.531 62.100 -0.034 0.000 1.142 149 T CB -0.205 68.639 68.868 -0.039 0.000 0.866 149 T HN 0.675 nan 8.240 nan 0.000 0.444 150 E N 0.318 120.528 120.200 0.016 0.000 2.038 150 E HA -0.131 4.221 4.350 0.004 0.000 0.195 150 E C 2.246 178.892 176.600 0.077 0.000 1.000 150 E CA 1.127 57.548 56.400 0.036 0.000 0.803 150 E CB -0.045 29.663 29.700 0.014 0.000 0.750 150 E HN 0.245 nan 8.360 nan 0.000 0.448 151 V N 1.050 121.008 119.914 0.073 0.000 2.358 151 V HA -0.246 3.877 4.120 0.004 0.000 0.246 151 V C 2.318 178.512 176.094 0.167 0.000 1.047 151 V CA 1.476 63.848 62.300 0.119 0.000 1.035 151 V CB -0.356 31.519 31.823 0.087 0.000 0.658 151 V HN 0.306 nan 8.190 nan 0.000 0.452 152 I N 0.591 121.227 120.570 0.111 0.000 2.179 152 I HA -0.236 3.936 4.170 0.004 0.000 0.242 152 I C 2.370 178.535 176.117 0.080 0.000 1.088 152 I CA 1.559 62.912 61.300 0.088 0.000 1.357 152 I CB -0.506 37.516 38.000 0.036 0.000 1.051 152 I HN 0.344 nan 8.210 nan 0.000 0.409 153 N N 0.575 119.322 118.700 0.079 0.000 2.223 153 N HA -0.204 4.538 4.740 0.004 0.000 0.185 153 N C 1.733 177.297 175.510 0.089 0.000 1.016 153 N CA 1.230 54.319 53.050 0.065 0.000 0.863 153 N CB -0.520 38.001 38.487 0.056 0.000 0.983 153 N HN 0.302 nan 8.380 nan 0.000 0.429 154 F N 1.868 121.825 119.950 0.011 0.000 2.075 154 F HA -0.149 4.380 4.527 0.004 0.000 0.297 154 F C 2.119 177.929 175.800 0.017 0.000 1.113 154 F CA 1.033 59.041 58.000 0.014 0.000 1.218 154 F CB -0.490 38.520 39.000 0.017 0.000 0.984 154 F HN -0.220 nan 8.300 nan 0.000 0.472 155 V N 0.705 120.592 119.914 -0.046 0.000 2.332 155 V HA -0.327 3.796 4.120 0.004 0.000 0.248 155 V C 2.421 178.425 176.094 -0.150 0.000 1.055 155 V CA 2.358 64.581 62.300 -0.127 0.000 1.038 155 V CB -0.790 31.065 31.823 0.053 0.000 0.651 155 V HN 0.284 nan 8.190 nan 0.000 0.450 156 K N 0.793 121.148 120.400 -0.075 0.000 2.057 156 K HA -0.161 4.161 4.320 0.004 0.000 0.207 156 K C 2.357 178.900 176.600 -0.096 0.000 1.049 156 K CA 1.687 57.938 56.287 -0.060 0.000 0.931 156 K CB -0.373 32.113 32.500 -0.023 0.000 0.714 156 K HN 0.641 nan 8.250 nan 0.000 0.440 157 S N 0.816 116.436 115.700 -0.134 0.000 2.469 157 S HA -0.083 4.389 4.470 0.004 0.000 0.238 157 S C 1.439 175.926 174.600 -0.187 0.000 0.998 157 S CA 0.943 59.058 58.200 -0.142 0.000 0.957 157 S CB -0.039 63.084 63.200 -0.128 0.000 0.764 157 S HN 0.102 nan 8.310 nan 0.000 0.514 158 K N 0.873 121.114 120.400 -0.264 0.000 2.444 158 K HA 0.222 4.544 4.320 0.004 0.000 0.193 158 K C 1.322 177.850 176.600 -0.120 0.000 1.024 158 K CA 0.580 56.734 56.287 -0.221 0.000 1.077 158 K CB -0.461 31.857 32.500 -0.303 0.000 0.833 158 K HN 0.598 nan 8.250 nan 0.000 0.517 159 G N 2.125 110.868 108.800 -0.093 0.000 2.176 159 G HA2 -0.262 3.700 3.960 0.004 0.000 0.252 159 G HA3 -0.262 3.700 3.960 0.004 0.000 0.252 159 G C 0.053 174.931 174.900 -0.036 0.000 1.024 159 G CA 0.119 45.188 45.100 -0.051 0.000 0.755 159 G HN 0.295 nan 8.290 nan 0.000 0.507 160 I N 0.045 120.588 120.570 -0.046 0.000 2.460 160 I HA 0.339 4.511 4.170 0.004 0.000 0.298 160 I C 0.685 176.802 176.117 -0.001 0.000 0.989 160 I CA -0.950 60.340 61.300 -0.018 0.000 1.173 160 I CB 1.458 39.442 38.000 -0.027 0.000 1.338 160 I HN 0.087 nan 8.210 nan 0.000 0.456 161 E N 3.235 123.449 120.200 0.023 0.000 2.413 161 E HA 0.211 4.563 4.350 0.004 0.000 0.263 161 E C -0.992 175.624 176.600 0.026 0.000 1.015 161 E CA 0.015 56.432 56.400 0.029 0.000 0.916 161 E CB 1.623 31.354 29.700 0.051 0.000 0.947 161 E HN 0.224 nan 8.360 nan 0.000 0.440 162 V N 4.081 124.010 119.914 0.025 0.000 2.588 162 V HA 0.441 4.563 4.120 0.004 0.000 0.304 162 V C -1.140 174.979 176.094 0.042 0.000 1.042 162 V CA -0.586 61.740 62.300 0.042 0.000 0.877 162 V CB 1.405 33.261 31.823 0.055 0.000 0.996 162 V HN 0.629 nan 8.190 nan 0.000 0.425 163 R N 5.345 125.877 120.500 0.052 0.000 2.670 163 R HA 0.608 4.950 4.340 0.004 0.000 0.289 163 R C -1.616 174.768 176.300 0.141 0.000 0.965 163 R CA -0.638 55.493 56.100 0.052 0.000 0.899 163 R CB 2.403 32.679 30.300 -0.039 0.000 1.173 163 R HN 0.567 nan 8.270 nan 0.000 0.456 164 F N 1.150 121.108 119.950 0.014 0.000 2.477 164 F HA 0.510 5.040 4.527 0.004 0.000 0.335 164 F C -0.999 174.863 175.800 0.104 0.000 1.130 164 F CA -0.190 57.840 58.000 0.050 0.000 0.948 164 F CB 2.047 41.087 39.000 0.068 0.000 1.154 164 F HN 0.523 nan 8.300 nan 0.000 0.439 165 S N 2.416 117.808 115.700 -0.514 0.000 2.599 165 S HA 0.702 5.174 4.470 0.004 0.000 0.287 165 S C -1.093 173.257 174.600 -0.417 0.000 1.105 165 S CA -0.837 57.202 58.200 -0.269 0.000 0.899 165 S CB 1.883 64.968 63.200 -0.191 0.000 1.100 165 S HN 0.709 nan 8.310 nan 0.000 0.482 166 S N 0.482 116.079 115.700 -0.172 0.000 2.532 166 S HA 0.629 5.101 4.470 0.004 0.000 0.301 166 S C -0.845 173.687 174.600 -0.113 0.000 1.083 166 S CA -0.829 57.259 58.200 -0.186 0.000 1.025 166 S CB 1.613 64.724 63.200 -0.149 0.000 1.056 166 S HN 0.748 nan 8.310 nan 0.000 0.494 167 E N 0.726 120.859 120.200 -0.112 0.000 2.249 167 E HA 0.274 4.626 4.350 0.004 0.000 0.280 167 E C -0.899 175.687 176.600 -0.024 0.000 1.016 167 E CA -0.231 56.127 56.400 -0.070 0.000 0.830 167 E CB 0.545 30.197 29.700 -0.081 0.000 1.081 167 E HN 0.740 nan 8.360 nan 0.000 0.395 168 D N 2.733 123.151 120.400 0.030 0.000 2.705 168 D HA -0.153 4.489 4.640 0.004 0.000 0.240 168 D C -0.028 176.314 176.300 0.070 0.000 1.137 168 D CA 1.130 55.176 54.000 0.076 0.000 0.677 168 D CB -1.158 39.666 40.800 0.039 0.000 1.049 168 D HN 0.402 nan 8.370 nan 0.000 0.427 169 S N -0.828 114.905 115.700 0.054 0.000 2.423 169 S HA -0.086 4.386 4.470 0.004 0.000 0.231 169 S C 1.506 175.971 174.600 -0.225 0.000 1.014 169 S CA 0.693 58.821 58.200 -0.119 0.000 0.965 169 S CB -0.143 62.913 63.200 -0.241 0.000 0.785 169 S HN 0.498 nan 8.310 nan 0.000 0.495 170 F N 1.074 121.072 119.950 0.079 0.000 2.765 170 F HA 0.260 4.789 4.527 0.004 0.000 0.302 170 F C 1.723 177.557 175.800 0.056 0.000 1.111 170 F CA 0.148 58.196 58.000 0.080 0.000 1.359 170 F CB 0.105 39.165 39.000 0.100 0.000 1.097 170 F HN -0.056 nan 8.300 nan 0.000 0.577 171 R N -0.756 119.838 120.500 0.157 0.000 2.662 171 R HA 0.288 4.631 4.340 0.004 0.000 0.396 171 R C -0.224 176.103 176.300 0.045 0.000 1.096 171 R CA -0.014 56.145 56.100 0.098 0.000 1.081 171 R CB 0.648 31.001 30.300 0.090 0.000 1.382 171 R HN -0.022 nan 8.270 nan 0.000 0.580 172 S N 0.599 116.310 115.700 0.018 0.000 2.578 172 S HA 0.114 4.586 4.470 0.004 0.000 0.301 172 S C -0.633 173.962 174.600 -0.009 0.000 1.091 172 S CA -0.789 57.405 58.200 -0.010 0.000 1.032 172 S CB 2.107 65.283 63.200 -0.040 0.000 1.064 172 S HN 0.197 nan 8.310 nan 0.000 0.508 173 D N 1.171 121.563 120.400 -0.012 0.000 2.434 173 D HA 0.049 4.691 4.640 0.004 0.000 0.252 173 D C 1.093 177.384 176.300 -0.014 0.000 1.185 173 D CA 0.070 54.066 54.000 -0.007 0.000 0.886 173 D CB 0.286 41.081 40.800 -0.008 0.000 1.148 173 D HN 0.410 nan 8.370 nan 0.000 0.483 174 L N 3.641 124.862 121.223 -0.004 0.000 2.013 174 L HA -0.231 4.112 4.340 0.004 0.000 0.212 174 L C 2.133 179.004 176.870 0.002 0.000 1.073 174 L CA 0.941 55.779 54.840 -0.002 0.000 0.753 174 L CB -0.152 41.914 42.059 0.012 0.000 0.890 174 L HN 0.498 nan 8.230 nan 0.000 0.432 175 V N -0.585 119.331 119.914 0.002 0.000 2.427 175 V HA -0.268 3.854 4.120 0.004 0.000 0.248 175 V C 2.022 178.110 176.094 -0.010 0.000 1.051 175 V CA 1.757 64.058 62.300 0.001 0.000 1.048 175 V CB -0.558 31.267 31.823 0.003 0.000 0.666 175 V HN 0.456 nan 8.190 nan 0.000 0.456 176 D N -0.071 120.316 120.400 -0.021 0.000 2.117 176 D HA -0.129 4.514 4.640 0.004 0.000 0.198 176 D C 1.982 178.243 176.300 -0.065 0.000 0.982 176 D CA 0.952 54.930 54.000 -0.037 0.000 0.828 176 D CB -0.299 40.479 40.800 -0.037 0.000 0.967 176 D HN 0.288 nan 8.370 nan 0.000 0.464 177 L N 0.778 121.958 121.223 -0.072 0.000 1.989 177 L HA -0.129 4.213 4.340 0.004 0.000 0.211 177 L C 2.250 179.054 176.870 -0.110 0.000 1.071 177 L CA 1.498 56.255 54.840 -0.138 0.000 0.749 177 L CB -0.750 41.263 42.059 -0.076 0.000 0.890 177 L HN 0.026 nan 8.230 nan 0.000 0.431 178 L N -1.526 119.719 121.223 0.036 0.000 2.093 178 L HA -0.172 4.170 4.340 0.004 0.000 0.208 178 L C 2.418 179.331 176.870 0.071 0.000 1.085 178 L CA 1.171 56.088 54.840 0.128 0.000 0.755 178 L CB -0.585 41.527 42.059 0.088 0.000 0.904 178 L HN 0.220 nan 8.230 nan 0.000 0.435 179 S N 0.086 115.792 115.700 0.009 0.000 2.382 179 S HA -0.176 4.296 4.470 0.004 0.000 0.228 179 S C 1.862 176.439 174.600 -0.038 0.000 1.027 179 S CA 1.117 59.311 58.200 -0.010 0.000 0.991 179 S CB -0.306 62.882 63.200 -0.021 0.000 0.823 179 S HN 0.208 nan 8.310 nan 0.000 0.469 180 L N 0.683 121.856 121.223 -0.083 0.000 2.017 180 L HA -0.089 4.253 4.340 0.004 0.000 0.208 180 L C 1.968 178.756 176.870 -0.138 0.000 1.073 180 L CA 1.813 56.569 54.840 -0.140 0.000 0.745 180 L CB -0.826 41.123 42.059 -0.185 0.000 0.894 180 L HN 0.246 nan 8.230 nan 0.000 0.432 181 Y N -0.019 120.290 120.300 0.014 0.000 2.224 181 Y HA -0.258 4.294 4.550 0.004 0.000 0.289 181 Y C 2.650 178.519 175.900 -0.052 0.000 1.146 181 Y CA 1.679 59.782 58.100 0.005 0.000 1.182 181 Y CB -0.687 37.794 38.460 0.036 0.000 0.983 181 Y HN 0.237 nan 8.280 nan 0.000 0.524 182 K N 0.172 120.636 120.400 0.108 0.000 2.026 182 K HA -0.202 4.120 4.320 0.004 0.000 0.208 182 K C 2.333 178.923 176.600 -0.015 0.000 1.048 182 K CA 1.304 57.613 56.287 0.037 0.000 0.929 182 K CB -0.320 32.195 32.500 0.025 0.000 0.713 182 K HN 0.240 nan 8.250 nan 0.000 0.439 183 A N 0.632 123.421 122.820 -0.051 0.000 1.883 183 A HA -0.133 4.189 4.320 0.004 0.000 0.217 183 A C 2.265 179.770 177.584 -0.132 0.000 1.186 183 A CA 1.748 53.731 52.037 -0.089 0.000 0.624 183 A CB -0.752 18.183 19.000 -0.108 0.000 0.822 183 A HN 0.205 nan 8.150 nan 0.000 0.444 184 V N 0.435 120.225 119.914 -0.207 0.000 2.427 184 V HA -0.240 3.882 4.120 0.004 0.000 0.248 184 V C 2.291 178.307 176.094 -0.130 0.000 1.051 184 V CA 2.494 64.621 62.300 -0.287 0.000 1.048 184 V CB -0.698 30.738 31.823 -0.645 0.000 0.666 184 V HN 0.760 nan 8.190 nan 0.000 0.456 185 D N 0.479 120.845 120.400 -0.055 0.000 2.117 185 D HA -0.167 4.476 4.640 0.004 0.000 0.197 185 D C 2.224 178.507 176.300 -0.028 0.000 0.987 185 D CA 1.905 55.893 54.000 -0.021 0.000 0.829 185 D CB -0.079 40.724 40.800 0.005 0.000 0.961 185 D HN 0.395 nan 8.370 nan 0.000 0.460 186 K N 0.376 120.755 120.400 -0.036 0.000 2.097 186 K HA -0.039 4.283 4.320 0.004 0.000 0.205 186 K C 2.249 178.828 176.600 -0.035 0.000 1.050 186 K CA 1.435 57.703 56.287 -0.031 0.000 0.938 186 K CB -1.167 31.315 32.500 -0.031 0.000 0.718 186 K HN 0.359 nan 8.250 nan 0.000 0.442 187 I N -0.400 120.138 120.570 -0.053 0.000 2.226 187 I HA 0.011 4.183 4.170 0.004 0.000 0.245 187 I C 1.230 177.326 176.117 -0.035 0.000 1.100 187 I CA 1.232 62.502 61.300 -0.050 0.000 1.374 187 I CB -0.315 37.638 38.000 -0.078 0.000 1.057 187 I HN 0.569 nan 8.210 nan 0.000 0.413 188 G N 1.331 110.111 108.800 -0.034 0.000 3.380 188 G HA2 0.088 4.050 3.960 0.004 0.000 0.685 188 G HA3 0.088 4.050 3.960 0.004 0.000 0.685 188 G C -0.643 174.251 174.900 -0.011 0.000 1.136 188 G CA -0.365 44.725 45.100 -0.017 0.000 1.011 188 G HN 0.429 nan 8.290 nan 0.000 0.471 189 V N -0.333 119.580 119.914 -0.001 0.000 3.141 189 V HA 0.774 4.897 4.120 0.004 0.000 0.312 189 V C 1.030 177.132 176.094 0.013 0.000 1.157 189 V CA -0.541 61.769 62.300 0.017 0.000 1.041 189 V CB 1.937 33.788 31.823 0.046 0.000 1.071 189 V HN 0.414 nan 8.190 nan 0.000 0.441 190 N N 0.245 118.951 118.700 0.011 0.000 2.250 190 N HA 0.174 4.916 4.740 0.004 0.000 0.181 190 N C 0.490 175.982 175.510 -0.031 0.000 1.017 190 N CA 0.979 54.027 53.050 -0.003 0.000 0.866 190 N CB -0.017 38.468 38.487 -0.003 0.000 0.985 190 N HN 0.612 nan 8.380 nan 0.000 0.429 191 R N -0.297 120.180 120.500 -0.039 0.000 2.680 191 R HA 0.433 4.775 4.340 0.004 0.000 0.269 191 R C -1.583 174.709 176.300 -0.014 0.000 1.026 191 R CA -0.763 55.291 56.100 -0.077 0.000 0.889 191 R CB 2.303 32.483 30.300 -0.200 0.000 1.241 191 R HN -0.082 nan 8.270 nan 0.000 0.463 192 V N -1.212 118.676 119.914 -0.044 0.000 2.815 192 V HA 0.960 5.082 4.120 0.004 0.000 0.314 192 V C -0.082 175.946 176.094 -0.110 0.000 1.064 192 V CA -0.669 61.623 62.300 -0.015 0.000 0.952 192 V CB 1.894 33.658 31.823 -0.099 0.000 1.020 192 V HN 0.819 nan 8.190 nan 0.000 0.439 193 G N 3.276 112.046 108.800 -0.051 0.000 2.590 193 G HA2 0.685 4.647 3.960 0.004 0.000 0.310 193 G HA3 0.685 4.647 3.960 0.004 0.000 0.310 193 G C -1.117 173.753 174.900 -0.049 0.000 1.347 193 G CA -0.667 44.385 45.100 -0.080 0.000 0.963 193 G HN 0.596 nan 8.290 nan 0.000 0.494 194 I N 1.516 122.031 120.570 -0.091 0.000 2.377 194 I HA 0.604 4.776 4.170 0.004 0.000 0.293 194 I C 0.171 176.253 176.117 -0.058 0.000 0.987 194 I CA -0.944 60.321 61.300 -0.058 0.000 1.185 194 I CB 1.467 39.426 38.000 -0.069 0.000 1.341 194 I HN 0.554 nan 8.210 nan 0.000 0.455 195 A N 4.609 127.440 122.820 0.019 0.000 2.335 195 A HA 0.418 4.741 4.320 0.004 0.000 0.304 195 A C -0.572 177.173 177.584 0.270 0.000 1.118 195 A CA -0.589 51.500 52.037 0.087 0.000 0.757 195 A CB 0.830 19.842 19.000 0.019 0.000 1.188 195 A HN 0.624 nan 8.150 nan 0.000 0.460 196 D N 2.906 123.524 120.400 0.363 0.000 2.517 196 D HA 0.224 4.866 4.640 0.004 0.000 0.220 196 D C 1.100 177.609 176.300 0.347 0.000 1.158 196 D CA 0.378 54.640 54.000 0.437 0.000 0.992 196 D CB 0.233 41.256 40.800 0.371 0.000 1.058 196 D HN 0.406 nan 8.370 nan 0.000 0.516 197 T N 0.986 115.683 114.554 0.237 0.000 2.867 197 T HA -0.116 4.236 4.350 0.004 0.000 0.268 197 T C 1.733 176.360 174.700 -0.122 0.000 1.057 197 T CA 0.642 62.789 62.100 0.078 0.000 1.136 197 T CB 0.186 69.060 68.868 0.010 0.000 0.874 197 T HN 0.298 nan 8.240 nan 0.000 0.466 198 V N 0.197 120.118 119.914 0.012 0.000 3.174 198 V HA 0.394 4.516 4.120 0.004 0.000 0.254 198 V C 1.445 177.555 176.094 0.027 0.000 1.120 198 V CA 1.148 63.440 62.300 -0.013 0.000 1.114 198 V CB -0.435 31.403 31.823 0.025 0.000 0.756 198 V HN 0.681 nan 8.190 nan 0.000 0.467 199 G N 0.006 108.862 108.800 0.093 0.000 2.212 199 G HA2 -0.289 3.673 3.960 0.004 0.000 0.255 199 G HA3 -0.289 3.673 3.960 0.004 0.000 0.255 199 G C 0.650 175.567 174.900 0.027 0.000 1.062 199 G CA 0.582 45.741 45.100 0.097 0.000 0.815 199 G HN 1.188 nan 8.290 nan 0.000 0.497 200 C N -1.696 117.606 119.300 0.004 0.000 3.065 200 C HA 0.792 5.255 4.460 0.004 0.000 0.285 200 C C 1.758 176.690 174.990 -0.096 0.000 1.257 200 C CA 0.391 59.395 59.018 -0.022 0.000 1.691 200 C CB -0.595 27.155 27.740 0.016 0.000 2.089 200 C HN 1.734 nan 8.230 nan 0.000 0.630 201 A N 2.458 125.142 122.820 -0.227 0.000 2.445 201 A HA 0.503 4.825 4.320 0.004 0.000 0.242 201 A C 0.615 178.024 177.584 -0.291 0.000 1.075 201 A CA 1.000 52.774 52.037 -0.438 0.000 0.777 201 A CB -0.054 18.262 19.000 -1.140 0.000 1.013 201 A HN 0.887 nan 8.150 nan 0.000 0.493 202 T N -0.179 114.243 114.554 -0.219 0.000 2.925 202 T HA 0.583 4.935 4.350 0.004 0.000 0.285 202 T C -2.177 172.438 174.700 -0.143 0.000 1.021 202 T CA -1.843 60.168 62.100 -0.148 0.000 1.042 202 T CB 1.587 70.411 68.868 -0.074 0.000 1.037 202 T HN 0.263 nan 8.240 nan 0.000 0.481 203 P HA -0.075 nan 4.420 nan 0.000 0.216 203 P C 1.459 178.757 177.300 -0.003 0.000 1.153 203 P CA 1.164 64.207 63.100 -0.096 0.000 0.858 203 P CB 0.094 31.746 31.700 -0.079 0.000 0.789 204 R N -0.358 120.148 120.500 0.011 0.000 2.148 204 R HA -0.118 4.224 4.340 0.004 0.000 0.223 204 R C 2.557 178.936 176.300 0.133 0.000 1.088 204 R CA 1.212 57.355 56.100 0.072 0.000 0.985 204 R CB -0.571 29.750 30.300 0.034 0.000 0.880 204 R HN 0.394 nan 8.270 nan 0.000 0.451 205 Q N 0.705 120.560 119.800 0.093 0.000 2.123 205 Q HA -0.073 4.269 4.340 0.004 0.000 0.199 205 Q C 1.789 177.935 176.000 0.245 0.000 0.966 205 Q CA 1.280 57.173 55.803 0.151 0.000 0.845 205 Q CB 0.017 28.829 28.738 0.123 0.000 0.907 205 Q HN 0.111 nan 8.270 nan 0.000 0.439 206 V N 0.826 120.839 119.914 0.164 0.000 2.255 206 V HA -0.283 3.839 4.120 0.004 0.000 0.247 206 V C 2.189 178.426 176.094 0.239 0.000 1.051 206 V CA 2.160 64.611 62.300 0.252 0.000 1.018 206 V CB -0.964 30.865 31.823 0.011 0.000 0.641 206 V HN 0.500 nan 8.190 nan 0.000 0.445 207 Y N 1.450 121.792 120.300 0.070 0.000 2.165 207 Y HA -0.276 4.276 4.550 0.004 0.000 0.286 207 Y C 2.349 178.290 175.900 0.070 0.000 1.155 207 Y CA 2.181 60.313 58.100 0.053 0.000 1.164 207 Y CB -0.284 38.190 38.460 0.023 0.000 0.978 207 Y HN 0.357 nan 8.280 nan 0.000 0.513 208 D N -0.058 120.432 120.400 0.151 0.000 2.117 208 D HA -0.160 4.482 4.640 0.004 0.000 0.198 208 D C 2.131 178.437 176.300 0.010 0.000 0.982 208 D CA 1.209 55.249 54.000 0.066 0.000 0.828 208 D CB -0.591 40.288 40.800 0.131 0.000 0.967 208 D HN 0.373 nan 8.370 nan 0.000 0.464 209 L N 0.893 122.164 121.223 0.081 0.000 2.017 209 L HA -0.130 4.212 4.340 0.004 0.000 0.208 209 L C 1.968 178.829 176.870 -0.014 0.000 1.073 209 L CA 1.348 56.218 54.840 0.050 0.000 0.745 209 L CB -0.483 41.633 42.059 0.095 0.000 0.894 209 L HN -0.055 nan 8.230 nan 0.000 0.432 210 I N -0.576 119.989 120.570 -0.009 0.000 2.226 210 I HA -0.232 3.940 4.170 0.004 0.000 0.245 210 I C 2.685 178.721 176.117 -0.135 0.000 1.100 210 I CA 1.114 62.379 61.300 -0.059 0.000 1.374 210 I CB -1.364 36.627 38.000 -0.015 0.000 1.057 210 I HN 0.310 nan 8.210 nan 0.000 0.413 211 R N 1.017 121.376 120.500 -0.236 0.000 2.091 211 R HA -0.143 4.199 4.340 0.004 0.000 0.238 211 R C 2.325 178.549 176.300 -0.127 0.000 1.136 211 R CA 2.158 58.102 56.100 -0.259 0.000 0.959 211 R CB -0.847 29.185 30.300 -0.445 0.000 0.856 211 R HN 0.308 nan 8.270 nan 0.000 0.437 212 T N 0.940 115.443 114.554 -0.085 0.000 2.777 212 T HA -0.106 4.246 4.350 0.004 0.000 0.266 212 T C 1.552 176.227 174.700 -0.041 0.000 1.040 212 T CA 1.180 63.255 62.100 -0.042 0.000 1.141 212 T CB -0.309 68.550 68.868 -0.016 0.000 0.868 212 T HN 0.115 nan 8.240 nan 0.000 0.444 213 L N 1.615 122.801 121.223 -0.061 0.000 2.042 213 L HA -0.038 4.304 4.340 0.004 0.000 0.210 213 L C 2.453 179.276 176.870 -0.079 0.000 1.076 213 L CA 1.755 56.543 54.840 -0.087 0.000 0.749 213 L CB -0.561 41.401 42.059 -0.162 0.000 0.893 213 L HN 0.021 nan 8.230 nan 0.000 0.432 214 R N -0.215 120.240 120.500 -0.074 0.000 2.105 214 R HA -0.082 4.261 4.340 0.004 0.000 0.239 214 R C 2.134 178.417 176.300 -0.028 0.000 1.135 214 R CA 1.621 57.690 56.100 -0.051 0.000 0.967 214 R CB -1.171 29.095 30.300 -0.056 0.000 0.861 214 R HN 0.464 nan 8.270 nan 0.000 0.442 215 G N -1.011 107.773 108.800 -0.028 0.000 2.421 215 G HA2 -0.118 3.844 3.960 0.004 0.000 0.217 215 G HA3 -0.118 3.844 3.960 0.004 0.000 0.217 215 G C 1.301 176.197 174.900 -0.006 0.000 1.143 215 G CA 0.729 45.822 45.100 -0.012 0.000 0.784 215 G HN 0.237 nan 8.290 nan 0.000 0.541 216 V N 0.397 120.306 119.914 -0.008 0.000 2.407 216 V HA 0.037 4.159 4.120 0.004 0.000 0.245 216 V C 1.456 177.553 176.094 0.004 0.000 1.041 216 V CA 1.333 63.635 62.300 0.005 0.000 1.040 216 V CB 0.000 31.836 31.823 0.021 0.000 0.671 216 V HN 0.321 nan 8.190 nan 0.000 0.455 217 V N -1.818 118.090 119.914 -0.010 0.000 2.994 217 V HA 0.654 4.776 4.120 0.004 0.000 0.318 217 V C 0.846 176.936 176.094 -0.006 0.000 1.085 217 V CA 0.242 62.537 62.300 -0.008 0.000 0.998 217 V CB 1.621 33.429 31.823 -0.024 0.000 1.063 217 V HN 0.233 nan 8.190 nan 0.000 0.447 218 S N -0.383 115.317 115.700 -0.001 0.000 2.523 218 S HA 0.162 4.634 4.470 0.004 0.000 0.217 218 S C 0.822 175.428 174.600 0.010 0.000 0.996 218 S CA 0.276 58.480 58.200 0.007 0.000 0.921 218 S CB -0.685 62.520 63.200 0.008 0.000 0.829 218 S HN 1.427 nan 8.310 nan 0.000 0.495 219 C N 0.664 119.964 119.300 0.002 0.000 2.548 219 C HA 0.718 5.180 4.460 0.004 0.000 0.412 219 C C 0.161 175.153 174.990 0.004 0.000 1.588 219 C CA -1.090 57.931 59.018 0.005 0.000 1.861 219 C CB 0.029 27.769 27.740 -0.001 0.000 1.983 219 C HN 0.250 nan 8.230 nan 0.000 0.497 220 D N 0.050 120.456 120.400 0.009 0.000 2.360 220 D HA 0.536 5.178 4.640 0.004 0.000 0.242 220 D C -0.471 175.816 176.300 -0.022 0.000 1.184 220 D CA 0.234 54.251 54.000 0.028 0.000 0.930 220 D CB 0.522 41.356 40.800 0.056 0.000 1.161 220 D HN 0.553 nan 8.370 nan 0.000 0.447 221 I N 0.835 121.415 120.570 0.017 0.000 2.478 221 I HA 0.163 4.336 4.170 0.004 0.000 0.287 221 I C -0.062 176.062 176.117 0.011 0.000 1.042 221 I CA -0.702 60.577 61.300 -0.036 0.000 1.067 221 I CB 1.783 39.754 38.000 -0.048 0.000 1.233 221 I HN 0.294 nan 8.210 nan 0.000 0.431 222 E N 5.596 125.760 120.200 -0.060 0.000 2.191 222 E HA 0.689 5.042 4.350 0.004 0.000 0.274 222 E C -1.493 175.073 176.600 -0.057 0.000 0.948 222 E CA -0.636 55.750 56.400 -0.023 0.000 0.802 222 E CB 2.141 31.784 29.700 -0.095 0.000 1.137 222 E HN 0.453 nan 8.360 nan 0.000 0.397 223 C N 1.871 121.138 119.300 -0.055 0.000 2.498 223 C HA 0.500 4.962 4.460 0.004 0.000 0.316 223 C C -0.974 173.809 174.990 -0.346 0.000 1.209 223 C CA -0.655 58.216 59.018 -0.245 0.000 1.518 223 C CB 0.674 28.291 27.740 -0.204 0.000 2.147 223 C HN 0.927 nan 8.230 nan 0.000 0.483 224 H N 1.210 119.881 119.070 -0.666 0.000 2.658 224 H HA 0.694 5.252 4.556 0.004 0.000 0.337 224 H C -1.646 173.339 175.328 -0.571 0.000 1.009 224 H CA -0.275 55.504 56.048 -0.448 0.000 1.231 224 H CB 0.511 30.145 29.762 -0.214 0.000 1.508 224 H HN 0.505 nan 8.280 nan 0.000 0.517 225 F N 3.845 123.628 119.950 -0.278 0.000 2.507 225 F HA 0.291 4.820 4.527 0.003 0.000 0.328 225 F C 0.232 175.879 175.800 -0.256 0.000 1.136 225 F CA -0.734 57.178 58.000 -0.146 0.000 0.930 225 F CB 1.182 40.120 39.000 -0.104 0.000 1.166 225 F HN 0.546 nan 8.300 nan 0.000 0.436 226 H N 1.408 120.534 119.070 0.093 0.000 2.551 226 H HA 0.138 4.696 4.556 0.004 0.000 0.358 226 H C 0.072 175.420 175.328 0.032 0.000 1.151 226 H CA 0.170 56.244 56.048 0.042 0.000 1.374 226 H CB 1.500 31.303 29.762 0.069 0.000 1.473 226 H HN 0.484 nan 8.280 nan 0.000 0.574 227 N N 1.052 119.814 118.700 0.104 0.000 2.273 227 N HA -0.015 4.727 4.740 0.004 0.000 0.231 227 N C 0.127 175.668 175.510 0.052 0.000 1.134 227 N CA -0.091 52.986 53.050 0.044 0.000 0.856 227 N CB 0.140 38.630 38.487 0.005 0.000 1.068 227 N HN 0.507 nan 8.380 nan 0.000 0.510 228 D N -1.355 119.092 120.400 0.079 0.000 2.190 228 D HA -0.143 4.499 4.640 0.004 0.000 0.200 228 D C 1.154 177.469 176.300 0.025 0.000 0.992 228 D CA 1.635 55.667 54.000 0.054 0.000 0.854 228 D CB 0.045 40.875 40.800 0.051 0.000 0.936 228 D HN 0.406 nan 8.370 nan 0.000 0.462 229 T N -4.233 110.328 114.554 0.011 0.000 3.182 229 T HA 0.472 4.824 4.350 0.004 0.000 0.277 229 T C 1.437 176.126 174.700 -0.019 0.000 1.013 229 T CA 0.003 62.099 62.100 -0.007 0.000 0.900 229 T CB 0.593 69.451 68.868 -0.016 0.000 1.098 229 T HN 0.200 nan 8.240 nan 0.000 0.543 230 G N 2.101 110.892 108.800 -0.015 0.000 2.143 230 G HA2 -0.245 3.717 3.960 0.004 0.000 0.248 230 G HA3 -0.245 3.717 3.960 0.004 0.000 0.248 230 G C 0.701 175.570 174.900 -0.052 0.000 0.991 230 G CA 0.390 45.476 45.100 -0.024 0.000 0.689 230 G HN 0.467 nan 8.290 nan 0.000 0.522 231 M N -0.242 119.315 119.600 -0.072 0.000 2.371 231 M HA 0.413 4.896 4.480 0.004 0.000 0.246 231 M C 2.412 178.609 176.300 -0.172 0.000 1.103 231 M CA 0.720 55.944 55.300 -0.126 0.000 1.010 231 M CB -0.166 32.342 32.600 -0.153 0.000 1.457 231 M HN 0.471 nan 8.290 nan 0.000 0.486 232 A N 1.093 123.843 122.820 -0.117 0.000 1.933 232 A HA -0.083 4.239 4.320 0.004 0.000 0.218 232 A C 2.119 179.623 177.584 -0.133 0.000 1.175 232 A CA 1.359 53.335 52.037 -0.102 0.000 0.628 232 A CB -0.530 18.443 19.000 -0.045 0.000 0.814 232 A HN 0.443 nan 8.150 nan 0.000 0.444 233 I N -0.479 120.006 120.570 -0.142 0.000 2.333 233 I HA -0.136 4.036 4.170 0.004 0.000 0.246 233 I C 2.881 178.921 176.117 -0.128 0.000 1.106 233 I CA 0.900 62.114 61.300 -0.145 0.000 1.411 233 I CB -0.336 37.532 38.000 -0.220 0.000 1.082 233 I HN 0.286 nan 8.210 nan 0.000 0.420 234 A N 1.199 123.928 122.820 -0.152 0.000 1.902 234 A HA -0.193 4.129 4.320 0.004 0.000 0.217 234 A C 2.080 179.565 177.584 -0.165 0.000 1.181 234 A CA 1.872 53.834 52.037 -0.124 0.000 0.623 234 A CB -0.653 18.269 19.000 -0.131 0.000 0.818 234 A HN 0.385 nan 8.150 nan 0.000 0.443 235 N N 0.593 119.069 118.700 -0.373 0.000 2.120 235 N HA -0.098 4.644 4.740 0.004 0.000 0.188 235 N C 1.882 176.996 175.510 -0.660 0.000 1.024 235 N CA 1.613 54.221 53.050 -0.736 0.000 0.852 235 N CB -0.652 36.979 38.487 -1.426 0.000 1.003 235 N HN 0.458 nan 8.380 nan 0.000 0.424 236 A N 0.176 122.777 122.820 -0.366 0.000 1.908 236 A HA -0.204 4.118 4.320 0.004 0.000 0.218 236 A C 2.192 179.770 177.584 -0.010 0.000 1.181 236 A CA 1.256 53.310 52.037 0.027 0.000 0.627 236 A CB -1.033 18.014 19.000 0.078 0.000 0.818 236 A HN 0.415 nan 8.150 nan 0.000 0.445 237 Y N 0.008 120.226 120.300 -0.137 0.000 2.145 237 Y HA -0.269 4.284 4.550 0.004 0.000 0.286 237 Y C 2.656 178.522 175.900 -0.057 0.000 1.145 237 Y CA 1.673 59.704 58.100 -0.114 0.000 1.148 237 Y CB -0.693 37.703 38.460 -0.107 0.000 0.981 237 Y HN 0.384 nan 8.280 nan 0.000 0.507 238 C N 0.139 119.455 119.300 0.027 0.000 2.425 238 C HA -0.117 4.345 4.460 0.004 0.000 0.277 238 C C 3.038 178.083 174.990 0.091 0.000 1.280 238 C CA 1.026 60.083 59.018 0.065 0.000 1.744 238 C CB -1.761 26.037 27.740 0.096 0.000 1.989 238 C HN 0.732 nan 8.230 nan 0.000 0.491 239 A N 0.608 123.458 122.820 0.051 0.000 1.908 239 A HA -0.146 4.177 4.320 0.004 0.000 0.218 239 A C 2.099 179.684 177.584 0.001 0.000 1.181 239 A CA 1.619 53.715 52.037 0.099 0.000 0.627 239 A CB -0.644 18.527 19.000 0.286 0.000 0.818 239 A HN 0.621 nan 8.150 nan 0.000 0.445 240 L N -0.750 120.412 121.223 -0.102 0.000 2.046 240 L HA -0.223 4.119 4.340 0.004 0.000 0.208 240 L C 2.596 179.370 176.870 -0.160 0.000 1.077 240 L CA 1.710 56.443 54.840 -0.179 0.000 0.747 240 L CB -0.742 41.101 42.059 -0.359 0.000 0.896 240 L HN 0.472 nan 8.230 nan 0.000 0.432 241 E N 0.231 120.314 120.200 -0.196 0.000 2.130 241 E HA -0.240 4.112 4.350 0.004 0.000 0.196 241 E C 2.025 178.686 176.600 0.102 0.000 0.998 241 E CA 1.303 57.672 56.400 -0.052 0.000 0.806 241 E CB -0.159 29.547 29.700 0.010 0.000 0.738 241 E HN 0.526 nan 8.360 nan 0.000 0.459 242 A N -0.298 122.541 122.820 0.032 0.000 2.251 242 A HA 0.291 4.613 4.320 0.004 0.000 0.209 242 A C 1.617 179.126 177.584 -0.124 0.000 1.187 242 A CA 0.853 52.764 52.037 -0.210 0.000 0.823 242 A CB 0.160 18.877 19.000 -0.472 0.000 0.846 242 A HN 0.348 nan 8.150 nan 0.000 0.486 243 G N -2.186 106.578 108.800 -0.058 0.000 2.192 243 G HA2 0.173 4.135 3.960 0.004 0.000 0.193 243 G HA3 0.173 4.135 3.960 0.004 0.000 0.193 243 G C 0.435 175.329 174.900 -0.011 0.000 0.999 243 G CA 0.020 45.099 45.100 -0.035 0.000 0.659 243 G HN 1.468 nan 8.290 nan 0.000 0.503 244 A N 0.501 123.320 122.820 -0.002 0.000 2.483 244 A HA 0.603 4.926 4.320 0.004 0.000 0.238 244 A C 1.564 179.193 177.584 0.075 0.000 1.070 244 A CA 1.748 53.809 52.037 0.040 0.000 0.770 244 A CB 0.290 19.327 19.000 0.062 0.000 1.008 244 A HN 1.467 nan 8.150 nan 0.000 0.497 245 T N -1.238 113.409 114.554 0.155 0.000 2.985 245 T HA 0.311 4.663 4.350 0.004 0.000 0.254 245 T C 0.154 174.931 174.700 0.128 0.000 1.021 245 T CA 0.583 62.795 62.100 0.186 0.000 0.957 245 T CB -0.148 68.880 68.868 0.266 0.000 1.047 245 T HN 0.702 nan 8.240 nan 0.000 0.511 246 H N 0.171 119.316 119.070 0.126 0.000 2.856 246 H HA 0.641 5.199 4.556 0.004 0.000 0.355 246 H C -1.241 174.154 175.328 0.110 0.000 1.079 246 H CA -1.029 55.102 56.048 0.138 0.000 1.240 246 H CB 1.383 31.149 29.762 0.007 0.000 1.701 246 H HN 0.089 nan 8.280 nan 0.000 0.527 247 I N 2.397 123.123 120.570 0.259 0.000 2.466 247 I HA 0.188 4.360 4.170 0.004 0.000 0.289 247 I C -0.431 175.781 176.117 0.159 0.000 1.026 247 I CA -0.794 60.609 61.300 0.172 0.000 1.078 247 I CB 1.707 39.791 38.000 0.139 0.000 1.249 247 I HN 0.593 nan 8.210 nan 0.000 0.429 248 D N 4.313 124.768 120.400 0.092 0.000 2.351 248 D HA 0.436 5.078 4.640 0.004 0.000 0.251 248 D C 0.560 176.873 176.300 0.022 0.000 1.137 248 D CA 0.413 54.464 54.000 0.085 0.000 0.879 248 D CB 1.208 42.097 40.800 0.149 0.000 1.181 248 D HN 0.660 nan 8.370 nan 0.000 0.448 249 T N -1.604 112.974 114.554 0.040 0.000 2.864 249 T HA 0.766 5.118 4.350 0.004 0.000 0.289 249 T C -0.425 174.266 174.700 -0.015 0.000 1.082 249 T CA -0.897 61.198 62.100 -0.008 0.000 1.009 249 T CB 1.891 70.765 68.868 0.011 0.000 1.234 249 T HN 0.118 nan 8.240 nan 0.000 0.526 250 S N -0.377 115.293 115.700 -0.050 0.000 2.546 250 S HA 0.582 5.055 4.470 0.004 0.000 0.274 250 S C -0.694 173.857 174.600 -0.082 0.000 1.121 250 S CA -0.935 57.235 58.200 -0.049 0.000 0.887 250 S CB 0.667 63.833 63.200 -0.057 0.000 1.094 250 S HN 0.739 nan 8.310 nan 0.000 0.474 251 I N 4.309 124.825 120.570 -0.090 0.000 2.668 251 I HA 0.101 4.273 4.170 0.004 0.000 0.285 251 I C 0.723 176.761 176.117 -0.130 0.000 1.168 251 I CA 0.389 61.616 61.300 -0.122 0.000 1.424 251 I CB 0.092 38.014 38.000 -0.129 0.000 1.377 251 I HN 0.807 nan 8.210 nan 0.000 0.560 252 L N 6.056 127.207 121.223 -0.121 0.000 4.367 252 L HA -0.316 4.027 4.340 0.004 0.000 0.424 252 L C 1.358 178.152 176.870 -0.126 0.000 1.152 252 L CA 0.659 55.428 54.840 -0.118 0.000 0.974 252 L CB -2.115 39.855 42.059 -0.149 0.000 2.012 252 L HN 1.128 nan 8.230 nan 0.000 0.922 253 G N 0.260 108.991 108.800 -0.114 0.000 2.175 253 G HA2 -0.346 3.616 3.960 0.004 0.000 0.265 253 G HA3 -0.346 3.616 3.960 0.004 0.000 0.265 253 G C 0.413 175.237 174.900 -0.127 0.000 0.979 253 G CA 0.509 45.544 45.100 -0.108 0.000 0.663 253 G HN 0.893 nan 8.290 nan 0.000 0.533 254 I N -1.319 119.128 120.570 -0.205 0.000 2.775 254 I HA 0.553 4.725 4.170 0.004 0.000 0.290 254 I C 0.854 176.941 176.117 -0.049 0.000 1.203 254 I CA 0.516 61.630 61.300 -0.309 0.000 1.433 254 I CB 0.778 38.348 38.000 -0.716 0.000 1.354 254 I HN 0.655 nan 8.210 nan 0.000 0.579 255 G N 4.121 113.007 108.800 0.143 0.000 2.348 255 G HA2 0.279 4.241 3.960 0.004 0.000 0.296 255 G HA3 0.279 4.241 3.960 0.004 0.000 0.296 255 G C -1.423 173.636 174.900 0.265 0.000 1.258 255 G CA -0.757 44.458 45.100 0.190 0.000 0.868 255 G HN 0.908 nan 8.290 nan 0.000 0.488 256 E N 0.692 121.046 120.200 0.257 0.000 2.413 256 E HA 0.447 4.800 4.350 0.004 0.000 0.263 256 E C 1.224 177.948 176.600 0.206 0.000 1.015 256 E CA 0.603 57.122 56.400 0.198 0.000 0.916 256 E CB 0.232 30.036 29.700 0.173 0.000 0.947 256 E HN 0.733 nan 8.360 nan 0.000 0.440 257 R N 2.006 122.575 120.500 0.115 0.000 3.835 257 R HA -0.324 4.019 4.340 0.004 0.000 0.455 257 R C 0.910 177.300 176.300 0.150 0.000 0.241 257 R CA 1.631 57.791 56.100 0.100 0.000 1.439 257 R CB -1.563 28.785 30.300 0.079 0.000 0.987 257 R HN 0.880 nan 8.270 nan 0.000 0.570 258 N N 2.318 121.101 118.700 0.138 0.000 2.449 258 N HA 0.088 4.830 4.740 0.004 0.000 0.191 258 N C 0.766 176.348 175.510 0.120 0.000 1.161 258 N CA 1.382 54.511 53.050 0.132 0.000 0.863 258 N CB 0.496 39.035 38.487 0.086 0.000 0.980 258 N HN 0.880 nan 8.380 nan 0.000 0.458 259 G N 0.320 109.215 108.800 0.157 0.000 2.587 259 G HA2 -0.157 3.805 3.960 0.004 0.000 0.212 259 G HA3 -0.157 3.805 3.960 0.004 0.000 0.212 259 G C -0.362 174.474 174.900 -0.107 0.000 1.327 259 G CA -0.128 45.009 45.100 0.061 0.000 0.898 259 G HN 0.670 nan 8.290 nan 0.000 0.551 260 I N -3.575 116.860 120.570 -0.224 0.000 3.540 260 I HA 0.811 4.983 4.170 0.004 0.000 0.288 260 I C 0.719 176.726 176.117 -0.184 0.000 1.169 260 I CA -0.617 60.476 61.300 -0.345 0.000 1.038 260 I CB 1.097 38.748 38.000 -0.581 0.000 1.338 260 I HN 0.628 nan 8.210 nan 0.000 0.507 261 T N 3.263 117.719 114.554 -0.164 0.000 2.778 261 T HA 0.126 4.478 4.350 0.004 0.000 0.282 261 T C -2.365 172.272 174.700 -0.105 0.000 0.983 261 T CA -0.103 61.936 62.100 -0.102 0.000 1.193 261 T CB -0.697 68.144 68.868 -0.045 0.000 0.938 261 T HN 0.397 nan 8.240 nan 0.000 0.523 262 P HA 0.133 nan 4.420 nan 0.000 0.271 262 P C 0.919 178.160 177.300 -0.099 0.000 1.216 262 P CA -0.640 62.400 63.100 -0.100 0.000 0.776 262 P CB 0.584 32.236 31.700 -0.080 0.000 0.881 263 L N 4.460 125.628 121.223 -0.091 0.000 1.970 263 L HA -0.110 4.232 4.340 0.004 0.000 0.212 263 L C 2.243 179.065 176.870 -0.081 0.000 1.071 263 L CA 2.779 57.566 54.840 -0.089 0.000 0.751 263 L CB -1.715 40.258 42.059 -0.143 0.000 0.889 263 L HN 0.516 nan 8.230 nan 0.000 0.432 264 G N -1.266 107.483 108.800 -0.086 0.000 2.418 264 G HA2 -0.255 3.707 3.960 0.004 0.000 0.217 264 G HA3 -0.255 3.707 3.960 0.004 0.000 0.217 264 G C 1.611 176.468 174.900 -0.071 0.000 1.158 264 G CA 1.012 46.087 45.100 -0.041 0.000 0.771 264 G HN 0.703 nan 8.290 nan 0.000 0.545 265 A N 0.487 123.202 122.820 -0.176 0.000 1.883 265 A HA -0.025 4.297 4.320 0.004 0.000 0.217 265 A C 2.386 179.802 177.584 -0.280 0.000 1.186 265 A CA 1.833 53.592 52.037 -0.463 0.000 0.624 265 A CB -0.521 17.991 19.000 -0.813 0.000 0.822 265 A HN 0.476 nan 8.150 nan 0.000 0.444 266 L N -0.343 120.790 121.223 -0.150 0.000 2.046 266 L HA -0.093 4.249 4.340 0.004 0.000 0.208 266 L C 2.298 179.202 176.870 0.056 0.000 1.077 266 L CA 1.658 56.473 54.840 -0.042 0.000 0.747 266 L CB -0.390 41.674 42.059 0.008 0.000 0.896 266 L HN 0.413 nan 8.230 nan 0.000 0.432 267 L N -0.860 120.400 121.223 0.063 0.000 2.093 267 L HA -0.147 4.196 4.340 0.004 0.000 0.208 267 L C 2.686 179.696 176.870 0.233 0.000 1.085 267 L CA 1.005 55.934 54.840 0.148 0.000 0.755 267 L CB -0.966 41.157 42.059 0.106 0.000 0.904 267 L HN 0.371 nan 8.230 nan 0.000 0.435 268 A N 0.394 123.288 122.820 0.124 0.000 1.883 268 A HA -0.283 4.040 4.320 0.004 0.000 0.217 268 A C 2.358 180.050 177.584 0.180 0.000 1.186 268 A CA 2.077 54.178 52.037 0.107 0.000 0.624 268 A CB -0.517 18.435 19.000 -0.080 0.000 0.822 268 A HN 0.289 nan 8.150 nan 0.000 0.444 269 R N -0.876 119.667 120.500 0.072 0.000 2.073 269 R HA -0.072 4.270 4.340 0.004 0.000 0.234 269 R C 1.939 178.349 176.300 0.184 0.000 1.134 269 R CA 2.120 58.251 56.100 0.052 0.000 0.952 269 R CB -0.497 29.771 30.300 -0.053 0.000 0.850 269 R HN 0.425 nan 8.270 nan 0.000 0.433 270 M N -0.717 119.046 119.600 0.272 0.000 2.254 270 M HA -0.051 4.431 4.480 0.004 0.000 0.265 270 M C 1.957 178.501 176.300 0.407 0.000 1.066 270 M CA 1.097 56.625 55.300 0.380 0.000 1.123 270 M CB -1.104 31.796 32.600 0.499 0.000 1.388 270 M HN 0.233 nan 8.290 nan 0.000 0.425 271 Y N 0.977 121.436 120.300 0.264 0.000 2.181 271 Y HA -0.189 4.364 4.550 0.004 0.000 0.288 271 Y C 2.136 178.165 175.900 0.216 0.000 1.146 271 Y CA 1.502 59.751 58.100 0.249 0.000 1.164 271 Y CB -0.209 38.437 38.460 0.310 0.000 0.982 271 Y HN -0.067 nan 8.280 nan 0.000 0.515 272 V N -0.029 120.096 119.914 0.352 0.000 2.343 272 V HA -0.331 3.791 4.120 0.004 0.000 0.247 272 V C 2.271 178.419 176.094 0.091 0.000 1.051 272 V CA 2.467 64.874 62.300 0.177 0.000 1.036 272 V CB -1.078 30.860 31.823 0.193 0.000 0.654 272 V HN 0.519 nan 8.190 nan 0.000 0.451 273 T N -1.302 113.343 114.554 0.152 0.000 2.821 273 T HA -0.102 4.250 4.350 0.004 0.000 0.267 273 T C 0.898 175.673 174.700 0.125 0.000 1.046 273 T CA 1.555 63.753 62.100 0.164 0.000 1.139 273 T CB -0.087 68.949 68.868 0.279 0.000 0.871 273 T HN 0.431 nan 8.240 nan 0.000 0.454 274 D N -0.165 120.321 120.400 0.143 0.000 2.411 274 D HA 0.207 4.849 4.640 0.004 0.000 0.239 274 D C 0.673 177.022 176.300 0.081 0.000 1.307 274 D CA -0.304 53.767 54.000 0.119 0.000 0.930 274 D CB 0.637 41.550 40.800 0.188 0.000 1.395 274 D HN -0.035 nan 8.370 nan 0.000 0.536 275 R N 1.939 122.372 120.500 -0.111 0.000 2.083 275 R HA -0.129 4.213 4.340 0.004 0.000 0.237 275 R C 1.315 177.581 176.300 -0.057 0.000 1.137 275 R CA 1.684 57.610 56.100 -0.290 0.000 0.951 275 R CB 0.317 30.337 30.300 -0.466 0.000 0.851 275 R HN 0.384 nan 8.270 nan 0.000 0.434 276 E N -0.838 119.364 120.200 0.003 0.000 2.077 276 E HA -0.246 4.106 4.350 0.004 0.000 0.193 276 E C 1.745 178.413 176.600 0.113 0.000 0.989 276 E CA 1.383 57.808 56.400 0.042 0.000 0.800 276 E CB -0.262 29.450 29.700 0.020 0.000 0.746 276 E HN 0.388 nan 8.360 nan 0.000 0.452 277 Y N 1.527 121.840 120.300 0.021 0.000 2.114 277 Y HA -0.240 4.312 4.550 0.004 0.000 0.284 277 Y C 1.979 177.932 175.900 0.089 0.000 1.143 277 Y CA 1.370 59.496 58.100 0.044 0.000 1.135 277 Y CB -0.133 38.359 38.460 0.054 0.000 0.980 277 Y HN -0.039 nan 8.280 nan 0.000 0.499 278 I N 0.218 120.798 120.570 0.017 0.000 2.252 278 I HA -0.237 3.935 4.170 0.004 0.000 0.245 278 I C 2.520 178.669 176.117 0.055 0.000 1.102 278 I CA 2.042 63.364 61.300 0.038 0.000 1.385 278 I CB -1.955 36.213 38.000 0.281 0.000 1.064 278 I HN 0.428 nan 8.210 nan 0.000 0.414 279 T N -1.978 112.619 114.554 0.072 0.000 2.833 279 T HA -0.253 4.099 4.350 0.004 0.000 0.269 279 T C 1.886 176.562 174.700 -0.040 0.000 1.054 279 T CA 1.697 63.808 62.100 0.018 0.000 1.135 279 T CB -0.734 68.157 68.868 0.038 0.000 0.869 279 T HN 0.413 nan 8.240 nan 0.000 0.466 280 H N 0.909 119.903 119.070 -0.128 0.000 2.482 280 H HA 0.313 4.871 4.556 0.004 0.000 0.286 280 H C 2.298 177.462 175.328 -0.274 0.000 1.017 280 H CA 1.188 57.140 56.048 -0.161 0.000 1.322 280 H CB 0.040 29.734 29.762 -0.113 0.000 1.426 280 H HN 0.386 nan 8.280 nan 0.000 0.546 281 K N -0.951 119.211 120.400 -0.397 0.000 2.137 281 K HA -0.000 4.322 4.320 0.004 0.000 0.202 281 K C -0.503 175.530 176.600 -0.945 0.000 1.052 281 K CA 0.449 56.296 56.287 -0.734 0.000 0.961 281 K CB 0.289 32.179 32.500 -1.016 0.000 0.741 281 K HN 0.200 nan 8.250 nan 0.000 0.452 282 Y N 0.423 120.460 120.300 -0.438 0.000 2.567 282 Y HA 0.326 4.878 4.550 0.004 0.000 0.333 282 Y C -0.351 175.196 175.900 -0.587 0.000 1.106 282 Y CA -0.984 56.742 58.100 -0.625 0.000 1.157 282 Y CB 1.462 39.484 38.460 -0.729 0.000 1.277 282 Y HN -0.334 nan 8.280 nan 0.000 0.490 283 K N 2.413 122.448 120.400 -0.609 0.000 2.319 283 K HA 0.280 4.602 4.320 0.004 0.000 0.237 283 K C 0.364 176.829 176.600 -0.226 0.000 1.113 283 K CA 0.029 56.113 56.287 -0.338 0.000 1.072 283 K CB 0.010 32.381 32.500 -0.216 0.000 1.734 283 K HN 0.674 nan 8.250 nan 0.000 0.429 284 L N 1.108 122.252 121.223 -0.132 0.000 2.265 284 L HA -0.221 4.121 4.340 0.004 0.000 0.215 284 L C 1.839 178.826 176.870 0.195 0.000 1.117 284 L CA 0.933 55.835 54.840 0.103 0.000 0.782 284 L CB -0.465 41.559 42.059 -0.059 0.000 0.914 284 L HN 0.566 nan 8.230 nan 0.000 0.441 285 N N -0.202 118.549 118.700 0.086 0.000 2.571 285 N HA -0.184 4.558 4.740 0.004 0.000 0.189 285 N C 1.332 176.926 175.510 0.139 0.000 1.154 285 N CA 0.836 53.946 53.050 0.100 0.000 0.907 285 N CB -0.211 38.300 38.487 0.040 0.000 0.977 285 N HN 0.470 nan 8.380 nan 0.000 0.449 286 Q N -0.675 119.251 119.800 0.211 0.000 2.282 286 Q HA 0.179 4.521 4.340 0.004 0.000 0.206 286 Q C 1.288 177.428 176.000 0.232 0.000 0.878 286 Q CA -0.282 55.657 55.803 0.227 0.000 0.944 286 Q CB 0.179 29.083 28.738 0.276 0.000 1.100 286 Q HN 0.213 nan 8.270 nan 0.000 0.509 287 L N 1.507 122.902 121.223 0.287 0.000 2.042 287 L HA -0.207 4.135 4.340 0.004 0.000 0.210 287 L C 2.376 179.259 176.870 0.022 0.000 1.076 287 L CA 1.907 56.810 54.840 0.104 0.000 0.749 287 L CB -0.379 41.799 42.059 0.199 0.000 0.893 287 L HN 0.099 nan 8.230 nan 0.000 0.432 288 R N -0.733 119.809 120.500 0.070 0.000 2.073 288 R HA -0.161 4.181 4.340 0.004 0.000 0.234 288 R C 2.094 178.418 176.300 0.040 0.000 1.134 288 R CA 1.640 57.768 56.100 0.048 0.000 0.952 288 R CB -0.202 30.137 30.300 0.066 0.000 0.850 288 R HN 0.421 nan 8.270 nan 0.000 0.433 289 E N 0.742 120.979 120.200 0.062 0.000 2.110 289 E HA -0.203 4.150 4.350 0.004 0.000 0.193 289 E C 1.989 178.595 176.600 0.010 0.000 0.988 289 E CA 0.767 57.203 56.400 0.061 0.000 0.804 289 E CB -0.270 29.467 29.700 0.061 0.000 0.745 289 E HN 0.253 nan 8.360 nan 0.000 0.458 290 L N 1.686 122.893 121.223 -0.027 0.000 2.017 290 L HA -0.168 4.174 4.340 0.004 0.000 0.208 290 L C 1.995 178.808 176.870 -0.095 0.000 1.073 290 L CA 1.817 56.600 54.840 -0.094 0.000 0.745 290 L CB -0.297 41.634 42.059 -0.214 0.000 0.894 290 L HN 0.033 nan 8.230 nan 0.000 0.432 291 E N -0.866 119.284 120.200 -0.083 0.000 2.072 291 E HA -0.185 4.168 4.350 0.004 0.000 0.191 291 E C 1.870 178.451 176.600 -0.032 0.000 0.985 291 E CA 1.056 57.415 56.400 -0.069 0.000 0.801 291 E CB -0.157 29.506 29.700 -0.062 0.000 0.750 291 E HN 0.507 nan 8.360 nan 0.000 0.452 292 N N 1.078 119.775 118.700 -0.006 0.000 2.166 292 N HA -0.160 4.583 4.740 0.004 0.000 0.186 292 N C 1.850 177.372 175.510 0.019 0.000 1.019 292 N CA 0.632 53.691 53.050 0.016 0.000 0.856 292 N CB -0.326 38.185 38.487 0.040 0.000 0.993 292 N HN 0.097 nan 8.380 nan 0.000 0.426 293 L N 0.657 121.884 121.223 0.007 0.000 2.042 293 L HA -0.098 4.245 4.340 0.004 0.000 0.210 293 L C 1.923 178.794 176.870 0.003 0.000 1.076 293 L CA 1.376 56.215 54.840 -0.000 0.000 0.749 293 L CB -0.453 41.590 42.059 -0.028 0.000 0.893 293 L HN -0.077 nan 8.230 nan 0.000 0.432 294 V N -0.252 119.654 119.914 -0.012 0.000 2.346 294 V HA -0.161 3.961 4.120 0.004 0.000 0.244 294 V C 2.774 178.905 176.094 0.063 0.000 1.037 294 V CA 1.361 63.675 62.300 0.023 0.000 1.029 294 V CB -1.140 30.671 31.823 -0.020 0.000 0.663 294 V HN 0.581 nan 8.190 nan 0.000 0.454 295 A N -0.504 122.329 122.820 0.022 0.000 1.948 295 A HA -0.325 3.998 4.320 0.004 0.000 0.220 295 A C 2.133 179.758 177.584 0.068 0.000 1.177 295 A CA 2.238 54.293 52.037 0.031 0.000 0.636 295 A CB -0.628 18.380 19.000 0.013 0.000 0.815 295 A HN 0.568 nan 8.150 nan 0.000 0.449 296 D N -0.500 119.941 120.400 0.068 0.000 2.123 296 D HA -0.003 4.639 4.640 0.004 0.000 0.200 296 D C 2.232 178.600 176.300 0.115 0.000 0.976 296 D CA 1.217 55.264 54.000 0.077 0.000 0.831 296 D CB -0.041 40.794 40.800 0.059 0.000 0.974 296 D HN 0.381 nan 8.370 nan 0.000 0.469 297 A N 0.604 123.514 122.820 0.151 0.000 1.930 297 A HA -0.120 4.202 4.320 0.004 0.000 0.217 297 A C 2.188 179.922 177.584 0.250 0.000 1.175 297 A CA 1.666 53.845 52.037 0.236 0.000 0.627 297 A CB -0.347 18.864 19.000 0.352 0.000 0.815 297 A HN 0.253 nan 8.150 nan 0.000 0.443 298 V N -3.076 116.976 119.914 0.229 0.000 3.542 298 V HA 0.250 4.372 4.120 0.004 0.000 0.296 298 V C 0.007 176.241 176.094 0.234 0.000 1.364 298 V CA 0.450 62.894 62.300 0.240 0.000 1.118 298 V CB -1.288 30.702 31.823 0.278 0.000 0.972 298 V HN 0.588 nan 8.190 nan 0.000 0.430 299 E N 0.177 120.477 120.200 0.168 0.000 2.210 299 E HA -0.181 4.172 4.350 0.004 0.000 0.201 299 E C 0.006 176.686 176.600 0.134 0.000 1.339 299 E CA 0.640 57.120 56.400 0.133 0.000 0.699 299 E CB -1.851 27.921 29.700 0.119 0.000 1.126 299 E HN 1.045 nan 8.360 nan 0.000 0.355 300 V N -2.032 117.953 119.914 0.119 0.000 3.074 300 V HA 0.628 4.750 4.120 0.004 0.000 0.314 300 V C -0.181 175.952 176.094 0.064 0.000 1.117 300 V CA -1.163 61.200 62.300 0.104 0.000 1.014 300 V CB 2.112 34.004 31.823 0.115 0.000 1.057 300 V HN 0.210 nan 8.190 nan 0.000 0.438 301 Q N 1.983 121.818 119.800 0.057 0.000 2.257 301 Q HA 0.477 4.819 4.340 0.004 0.000 0.255 301 Q C -0.512 175.503 176.000 0.024 0.000 0.920 301 Q CA -0.571 55.258 55.803 0.044 0.000 0.927 301 Q CB 1.345 30.115 28.738 0.054 0.000 1.229 301 Q HN 0.732 nan 8.270 nan 0.000 0.433 302 I N 6.418 126.994 120.570 0.011 0.000 2.752 302 I HA 0.068 4.241 4.170 0.004 0.000 0.286 302 I C -1.952 174.151 176.117 -0.025 0.000 1.180 302 I CA -1.572 59.717 61.300 -0.017 0.000 1.404 302 I CB -0.249 37.742 38.000 -0.016 0.000 1.389 302 I HN 0.634 nan 8.210 nan 0.000 0.549 303 P HA -0.070 nan 4.420 nan 0.000 0.265 303 P C 0.870 178.061 177.300 -0.182 0.000 1.187 303 P CA 0.050 63.069 63.100 -0.134 0.000 0.766 303 P CB 0.234 31.788 31.700 -0.243 0.000 0.820 304 F N 2.403 122.306 119.950 -0.079 0.000 2.250 304 F HA -0.196 4.333 4.527 0.004 0.000 0.301 304 F C 1.130 176.855 175.800 -0.125 0.000 1.077 304 F CA 1.382 59.331 58.000 -0.085 0.000 1.348 304 F CB -1.260 37.698 39.000 -0.070 0.000 1.040 304 F HN 0.193 nan 8.300 nan 0.000 0.509 305 N N -0.209 117.936 118.700 -0.926 0.000 2.214 305 N HA 0.044 4.786 4.740 0.004 0.000 0.214 305 N C -0.600 174.525 175.510 -0.643 0.000 1.132 305 N CA -0.386 52.227 53.050 -0.729 0.000 0.856 305 N CB -1.058 36.861 38.487 -0.947 0.000 1.020 305 N HN 0.255 nan 8.380 nan 0.000 0.509 306 N N 1.018 119.419 118.700 -0.498 0.000 2.357 306 N HA -0.080 4.662 4.740 0.004 0.000 0.257 306 N C -0.819 174.453 175.510 -0.397 0.000 1.250 306 N CA -0.075 52.725 53.050 -0.417 0.000 0.862 306 N CB 0.124 38.482 38.487 -0.214 0.000 1.066 306 N HN 0.119 nan 8.380 nan 0.000 0.468 307 Y N 4.953 125.126 120.300 -0.211 0.000 2.810 307 Y HA -0.063 4.490 4.550 0.004 0.000 0.332 307 Y C 1.885 177.629 175.900 -0.260 0.000 1.243 307 Y CA 0.538 58.494 58.100 -0.239 0.000 1.537 307 Y CB -0.162 38.178 38.460 -0.199 0.000 1.265 307 Y HN 0.518 nan 8.280 nan 0.000 0.572 308 I N -0.793 119.626 120.570 -0.250 0.000 4.608 308 I HA -0.535 3.638 4.170 0.004 0.000 0.051 308 I C 1.676 177.768 176.117 -0.041 0.000 0.619 308 I CA 2.030 63.164 61.300 -0.278 0.000 0.844 308 I CB -1.341 36.453 38.000 -0.343 0.000 0.772 308 I HN 0.730 nan 8.210 nan 0.000 0.161 309 T N -0.280 114.246 114.554 -0.047 0.000 3.060 309 T HA 0.406 4.758 4.350 0.004 0.000 0.249 309 T C 0.883 175.564 174.700 -0.032 0.000 1.079 309 T CA 0.439 62.537 62.100 -0.004 0.000 1.013 309 T CB -0.144 68.722 68.868 -0.004 0.000 0.975 309 T HN 0.686 nan 8.240 nan 0.000 0.518 310 G N 1.486 110.232 108.800 -0.089 0.000 2.491 310 G HA2 0.387 4.349 3.960 0.004 0.000 0.242 310 G HA3 0.387 4.349 3.960 0.004 0.000 0.242 310 G C 0.790 175.662 174.900 -0.048 0.000 1.266 310 G CA -0.425 44.615 45.100 -0.099 0.000 0.844 310 G HN 0.163 nan 8.290 nan 0.000 0.571 311 M N 1.983 121.581 119.600 -0.003 0.000 2.116 311 M HA -0.243 4.240 4.480 0.004 0.000 0.255 311 M C 2.284 178.590 176.300 0.009 0.000 1.075 311 M CA 2.477 57.789 55.300 0.020 0.000 1.087 311 M CB -0.551 32.084 32.600 0.058 0.000 1.340 311 M HN 0.703 nan 8.290 nan 0.000 0.402 312 C N -1.454 117.853 119.300 0.011 0.000 2.906 312 C HA 0.660 5.122 4.460 0.004 0.000 0.274 312 C C 2.439 177.373 174.990 -0.093 0.000 1.257 312 C CA -0.242 58.773 59.018 -0.005 0.000 1.695 312 C CB -1.812 25.977 27.740 0.082 0.000 1.958 312 C HN 0.554 nan 8.230 nan 0.000 0.619 313 A N 0.632 123.354 122.820 -0.165 0.000 1.933 313 A HA 0.108 4.430 4.320 0.004 0.000 0.218 313 A C 0.938 178.210 177.584 -0.520 0.000 1.175 313 A CA 1.147 52.978 52.037 -0.344 0.000 0.628 313 A CB -0.704 18.045 19.000 -0.418 0.000 0.814 313 A HN 0.633 nan 8.150 nan 0.000 0.444 314 F N 1.003 120.751 119.950 -0.337 0.000 2.701 314 F HA 0.288 4.817 4.527 0.003 0.000 0.315 314 F C 0.543 176.107 175.800 -0.393 0.000 1.277 314 F CA 0.072 57.667 58.000 -0.675 0.000 1.180 314 F CB 0.582 39.102 39.000 -0.799 0.000 1.273 314 F HN 0.099 nan 8.300 nan 0.000 0.532 315 T N -3.117 111.375 114.554 -0.103 0.000 2.876 315 T HA 0.537 4.889 4.350 0.004 0.000 0.289 315 T C -0.834 173.742 174.700 -0.207 0.000 1.014 315 T CA -0.770 61.267 62.100 -0.105 0.000 0.986 315 T CB 1.987 70.828 68.868 -0.045 0.000 1.021 315 T HN 0.074 nan 8.240 nan 0.000 0.458 316 H N 0.866 119.904 119.070 -0.053 0.000 2.569 316 H HA 0.595 5.153 4.556 0.004 0.000 0.357 316 H C -0.424 174.870 175.328 -0.055 0.000 1.153 316 H CA -0.901 55.076 56.048 -0.119 0.000 1.193 316 H CB 2.059 31.604 29.762 -0.362 0.000 1.602 316 H HN 0.513 nan 8.280 nan 0.000 0.523 317 K N 1.004 121.487 120.400 0.138 0.000 2.297 317 K HA 0.492 4.814 4.320 0.004 0.000 0.286 317 K C -0.535 176.152 176.600 0.146 0.000 1.053 317 K CA -0.375 55.985 56.287 0.123 0.000 0.940 317 K CB 0.556 33.127 32.500 0.119 0.000 1.019 317 K HN 0.729 nan 8.250 nan 0.000 0.475 318 A N 2.694 125.604 122.820 0.149 0.000 2.282 318 A HA 0.839 5.161 4.320 0.004 0.000 0.319 318 A C 0.333 177.975 177.584 0.096 0.000 1.121 318 A CA 0.232 52.355 52.037 0.143 0.000 0.836 318 A CB 0.510 19.607 19.000 0.161 0.000 1.146 318 A HN 0.939 nan 8.150 nan 0.000 0.494 319 G N -0.582 108.253 108.800 0.059 0.000 2.428 319 G HA2 -0.018 3.944 3.960 0.004 0.000 0.202 319 G HA3 -0.018 3.944 3.960 0.004 0.000 0.202 319 G C 0.762 175.635 174.900 -0.045 0.000 1.247 319 G CA 0.357 45.462 45.100 0.008 0.000 1.020 319 G HN 2.022 nan 8.290 nan 0.000 0.529 320 I N -2.245 118.233 120.570 -0.152 0.000 2.502 320 I HA -0.076 4.096 4.170 0.004 0.000 0.258 320 I C 1.871 177.815 176.117 -0.289 0.000 1.172 320 I CA 2.583 63.728 61.300 -0.257 0.000 1.430 320 I CB -0.390 37.392 38.000 -0.362 0.000 1.086 320 I HN 0.531 nan 8.210 nan 0.000 0.440 321 H N 0.782 119.865 119.070 0.021 0.000 2.563 321 H HA 0.386 4.944 4.556 0.004 0.000 0.264 321 H C 2.366 177.711 175.328 0.029 0.000 0.957 321 H CA 0.508 56.569 56.048 0.021 0.000 1.173 321 H CB 0.229 30.002 29.762 0.018 0.000 1.420 321 H HN 0.441 nan 8.280 nan 0.000 0.551 322 A N 1.228 124.113 122.820 0.107 0.000 2.070 322 A HA -0.129 4.193 4.320 0.004 0.000 0.220 322 A C 1.932 179.551 177.584 0.058 0.000 1.159 322 A CA 1.122 53.207 52.037 0.081 0.000 0.656 322 A CB -0.090 18.951 19.000 0.068 0.000 0.800 322 A HN 0.131 nan 8.150 nan 0.000 0.453 323 K N -0.155 120.268 120.400 0.039 0.000 2.525 323 K HA 0.152 4.474 4.320 0.004 0.000 0.192 323 K C 1.816 178.441 176.600 0.041 0.000 1.029 323 K CA 0.748 57.052 56.287 0.027 0.000 1.029 323 K CB -0.218 32.283 32.500 0.001 0.000 0.814 323 K HN 0.472 nan 8.250 nan 0.000 0.503 324 A N 1.538 124.397 122.820 0.065 0.000 2.066 324 A HA -0.005 4.317 4.320 0.004 0.000 0.218 324 A C 1.322 178.932 177.584 0.043 0.000 1.157 324 A CA 0.457 52.531 52.037 0.062 0.000 0.670 324 A CB -0.371 18.679 19.000 0.084 0.000 0.804 324 A HN 0.342 nan 8.150 nan 0.000 0.453 325 I N -4.542 116.061 120.570 0.054 0.000 2.822 325 I HA 0.382 4.554 4.170 0.004 0.000 0.312 325 I C 0.915 177.076 176.117 0.074 0.000 1.011 325 I CA -0.850 60.489 61.300 0.066 0.000 1.105 325 I CB 1.136 39.203 38.000 0.112 0.000 1.291 325 I HN -0.051 nan 8.210 nan 0.000 0.474 326 L N 1.948 123.223 121.223 0.087 0.000 2.127 326 L HA 0.225 4.567 4.340 0.004 0.000 0.203 326 L C 1.467 178.374 176.870 0.062 0.000 1.080 326 L CA 0.716 55.596 54.840 0.066 0.000 0.768 326 L CB -0.369 41.725 42.059 0.058 0.000 0.924 326 L HN 0.817 nan 8.230 nan 0.000 0.444 327 A N 0.321 123.203 122.820 0.103 0.000 2.279 327 A HA 0.313 4.635 4.320 0.004 0.000 0.303 327 A C -0.104 177.463 177.584 -0.028 0.000 1.108 327 A CA -0.650 51.389 52.037 0.003 0.000 0.830 327 A CB 0.197 19.136 19.000 -0.101 0.000 1.106 327 A HN 0.246 nan 8.150 nan 0.000 0.493 328 N N 1.807 120.451 118.700 -0.093 0.000 2.293 328 N HA -0.001 4.741 4.740 0.004 0.000 0.253 328 N C -1.918 173.486 175.510 -0.176 0.000 1.248 328 N CA -0.693 52.295 53.050 -0.103 0.000 0.845 328 N CB 0.077 38.499 38.487 -0.108 0.000 1.073 328 N HN 0.290 nan 8.380 nan 0.000 0.464 329 P HA -0.183 nan 4.420 nan 0.000 0.217 329 P C 1.218 178.091 177.300 -0.712 0.000 1.148 329 P CA 1.575 64.463 63.100 -0.355 0.000 0.834 329 P CB 0.085 31.548 31.700 -0.394 0.000 0.783 330 S N -2.623 112.775 115.700 -0.504 0.000 2.555 330 S HA -0.069 4.403 4.470 0.004 0.000 0.230 330 S C 1.594 176.012 174.600 -0.304 0.000 0.978 330 S CA 1.239 59.219 58.200 -0.367 0.000 0.934 330 S CB -1.644 61.509 63.200 -0.079 0.000 0.766 330 S HN 0.128 nan 8.310 nan 0.000 0.533 331 T N 0.802 115.097 114.554 -0.432 0.000 2.929 331 T HA -0.017 4.335 4.350 0.004 0.000 0.271 331 T C -0.349 173.991 174.700 -0.601 0.000 1.085 331 T CA 0.959 62.716 62.100 -0.571 0.000 1.125 331 T CB -0.436 67.899 68.868 -0.889 0.000 0.874 331 T HN 0.602 nan 8.240 nan 0.000 0.494 332 Y N 1.692 121.928 120.300 -0.108 0.000 2.944 332 Y HA 0.487 5.039 4.550 0.003 0.000 0.335 332 Y C 0.245 176.125 175.900 -0.033 0.000 1.075 332 Y CA -1.488 56.584 58.100 -0.046 0.000 1.240 332 Y CB 0.051 38.491 38.460 -0.033 0.000 1.167 332 Y HN 0.155 nan 8.280 nan 0.000 0.555 333 E N 2.122 122.369 120.200 0.079 0.000 3.666 333 E HA 0.133 4.485 4.350 0.004 0.000 0.230 333 E C 0.585 177.334 176.600 0.249 0.000 1.235 333 E CA -0.026 56.430 56.400 0.094 0.000 1.096 333 E CB 0.607 30.274 29.700 -0.055 0.000 1.287 333 E HN 0.561 nan 8.360 nan 0.000 0.406 334 I N 0.837 121.554 120.570 0.245 0.000 2.361 334 I HA -0.144 4.028 4.170 0.004 0.000 0.251 334 I C 0.271 176.635 176.117 0.412 0.000 1.133 334 I CA 1.366 62.824 61.300 0.264 0.000 1.413 334 I CB 0.301 38.415 38.000 0.191 0.000 1.073 334 I HN 0.288 nan 8.210 nan 0.000 0.424 335 L N 2.042 123.515 121.223 0.416 0.000 2.282 335 L HA 0.317 4.659 4.340 0.004 0.000 0.288 335 L C -0.147 177.162 176.870 0.731 0.000 1.033 335 L CA -0.847 54.308 54.840 0.526 0.000 0.807 335 L CB 0.715 42.832 42.059 0.098 0.000 1.209 335 L HN -0.150 nan 8.230 nan 0.000 0.423 336 K N 4.701 125.540 120.400 0.732 0.000 2.248 336 K HA 0.252 4.574 4.320 0.004 0.000 0.281 336 K C -1.691 175.188 176.600 0.464 0.000 1.054 336 K CA -2.158 54.474 56.287 0.575 0.000 0.903 336 K CB 1.456 34.207 32.500 0.419 0.000 1.077 336 K HN 0.227 nan 8.250 nan 0.000 0.474 337 P HA -0.156 nan 4.420 nan 0.000 0.216 337 P C 0.368 177.575 177.300 -0.155 0.000 1.150 337 P CA 1.325 64.148 63.100 -0.461 0.000 0.837 337 P CB 0.453 31.760 31.700 -0.655 0.000 0.786 338 E N -0.237 119.952 120.200 -0.018 0.000 2.268 338 E HA -0.133 4.219 4.350 0.004 0.000 0.195 338 E C 1.575 178.163 176.600 -0.020 0.000 0.995 338 E CA 0.864 57.259 56.400 -0.008 0.000 0.836 338 E CB -0.776 28.939 29.700 0.026 0.000 0.763 338 E HN 0.287 nan 8.360 nan 0.000 0.491 339 D N -0.667 119.716 120.400 -0.029 0.000 2.269 339 D HA -0.065 4.578 4.640 0.004 0.000 0.208 339 D C 0.260 176.268 176.300 -0.487 0.000 0.963 339 D CA 0.746 54.609 54.000 -0.228 0.000 0.864 339 D CB 0.096 40.758 40.800 -0.230 0.000 0.936 339 D HN 0.241 nan 8.370 nan 0.000 0.505 340 F N -0.671 119.244 119.950 -0.058 0.000 2.708 340 F HA 0.337 4.866 4.527 0.004 0.000 0.300 340 F C 1.622 177.378 175.800 -0.074 0.000 1.118 340 F CA -0.264 57.702 58.000 -0.056 0.000 1.307 340 F CB 0.715 39.688 39.000 -0.045 0.000 0.986 340 F HN -0.082 nan 8.300 nan 0.000 0.522 341 G N 0.530 109.348 108.800 0.030 0.000 2.148 341 G HA2 -0.293 3.670 3.960 0.004 0.000 0.254 341 G HA3 -0.293 3.670 3.960 0.004 0.000 0.254 341 G C 0.244 175.125 174.900 -0.032 0.000 0.981 341 G CA 0.148 45.255 45.100 0.012 0.000 0.670 341 G HN 0.279 nan 8.290 nan 0.000 0.528 342 M N -0.067 119.464 119.600 -0.115 0.000 2.706 342 M HA 0.532 5.014 4.480 0.004 0.000 0.304 342 M C 1.603 177.804 176.300 -0.165 0.000 1.217 342 M CA 0.018 55.197 55.300 -0.202 0.000 0.922 342 M CB 1.773 34.102 32.600 -0.451 0.000 1.637 342 M HN 0.364 nan 8.290 nan 0.000 0.492 343 S N -0.215 115.399 115.700 -0.143 0.000 2.506 343 S HA 0.238 4.710 4.470 0.004 0.000 0.219 343 S C 0.336 174.911 174.600 -0.041 0.000 1.031 343 S CA -0.421 57.738 58.200 -0.067 0.000 0.911 343 S CB 0.359 63.538 63.200 -0.035 0.000 0.812 343 S HN 0.839 nan 8.310 nan 0.000 0.497 344 R N -1.368 119.085 120.500 -0.078 0.000 2.765 344 R HA 0.404 4.746 4.340 0.004 0.000 0.277 344 R C -1.980 174.330 176.300 0.017 0.000 1.028 344 R CA -0.955 55.175 56.100 0.048 0.000 0.860 344 R CB -0.009 30.351 30.300 0.099 0.000 1.270 344 R HN 0.072 nan 8.270 nan 0.000 0.484 345 Y N 0.546 120.911 120.300 0.109 0.000 2.425 345 Y HA 0.258 4.811 4.550 0.004 0.000 0.331 345 Y C 0.523 176.480 175.900 0.095 0.000 1.157 345 Y CA -0.028 58.110 58.100 0.064 0.000 1.372 345 Y CB 1.365 39.791 38.460 -0.056 0.000 1.253 345 Y HN 0.253 nan 8.280 nan 0.000 0.536 346 V N 4.951 124.936 119.914 0.118 0.000 2.406 346 V HA 0.105 4.227 4.120 0.004 0.000 0.272 346 V C -0.084 176.066 176.094 0.094 0.000 1.043 346 V CA -0.699 61.675 62.300 0.123 0.000 0.915 346 V CB 0.127 31.972 31.823 0.037 0.000 0.988 346 V HN 0.682 nan 8.190 nan 0.000 0.466 347 H N 4.310 123.455 119.070 0.125 0.000 2.761 347 H HA 0.290 4.848 4.556 0.004 0.000 0.284 347 H C -0.539 174.842 175.328 0.088 0.000 1.105 347 H CA -0.425 55.708 56.048 0.141 0.000 1.352 347 H CB 1.478 31.324 29.762 0.139 0.000 1.423 347 H HN 0.369 nan 8.280 nan 0.000 0.464 348 V N 4.131 124.126 119.914 0.136 0.000 2.368 348 V HA 0.135 4.258 4.120 0.004 0.000 0.266 348 V C 1.143 177.292 176.094 0.092 0.000 1.045 348 V CA 0.010 62.363 62.300 0.088 0.000 0.899 348 V CB 1.173 33.027 31.823 0.051 0.000 1.006 348 V HN 0.997 nan 8.190 nan 0.000 0.470 349 G N 3.906 112.752 108.800 0.077 0.000 2.599 349 G HA2 0.127 4.089 3.960 0.004 0.000 0.210 349 G HA3 0.127 4.089 3.960 0.004 0.000 0.210 349 G C 0.660 175.589 174.900 0.049 0.000 1.177 349 G CA 0.791 45.931 45.100 0.065 0.000 0.835 349 G HN 0.722 nan 8.290 nan 0.000 0.575 350 S N -0.849 114.871 115.700 0.035 0.000 2.766 350 S HA 0.602 5.074 4.470 0.004 0.000 0.307 350 S C -0.256 174.354 174.600 0.016 0.000 1.121 350 S CA -0.747 57.468 58.200 0.025 0.000 0.980 350 S CB 2.022 65.233 63.200 0.017 0.000 1.159 350 S HN 0.271 nan 8.310 nan 0.000 0.546 351 R N 0.498 121.003 120.500 0.008 0.000 2.248 351 R HA 0.501 4.844 4.340 0.004 0.000 0.337 351 R C -0.355 175.940 176.300 -0.007 0.000 1.085 351 R CA -0.245 55.853 56.100 -0.003 0.000 0.934 351 R CB -0.585 29.710 30.300 -0.007 0.000 1.034 351 R HN 0.716 nan 8.270 nan 0.000 0.465 352 L N 3.396 124.610 121.223 -0.015 0.000 2.361 352 L HA 0.357 4.700 4.340 0.004 0.000 0.278 352 L C 0.573 177.427 176.870 -0.027 0.000 1.113 352 L CA -0.120 54.704 54.840 -0.026 0.000 0.849 352 L CB 0.478 42.510 42.059 -0.044 0.000 1.155 352 L HN 0.901 nan 8.230 nan 0.000 0.452 353 T N 0.856 115.401 114.554 -0.016 0.000 2.876 353 T HA 0.923 5.275 4.350 0.004 0.000 0.289 353 T C 0.596 175.304 174.700 0.014 0.000 1.014 353 T CA 0.392 62.490 62.100 -0.003 0.000 0.986 353 T CB 1.465 70.336 68.868 0.006 0.000 1.021 353 T HN 2.818 nan 8.240 nan 0.000 0.458 354 G N 1.848 110.665 108.800 0.028 0.000 2.498 354 G HA2 -0.292 3.670 3.960 0.004 0.000 0.251 354 G HA3 -0.292 3.670 3.960 0.004 0.000 0.251 354 G C 0.329 175.291 174.900 0.103 0.000 1.170 354 G CA 0.421 45.566 45.100 0.075 0.000 0.944 354 G HN 1.078 nan 8.290 nan 0.000 0.567 355 W N 2.656 123.946 121.300 -0.016 0.000 2.425 355 W HA 0.065 4.727 4.660 0.003 0.000 0.277 355 W C 2.883 179.387 176.519 -0.025 0.000 1.231 355 W CA 3.337 60.667 57.345 -0.024 0.000 1.248 355 W CB -0.770 28.674 29.460 -0.026 0.000 1.117 355 W HN 0.971 nan 8.180 nan 0.000 0.568 356 N N 0.593 119.230 118.700 -0.106 0.000 2.205 356 N HA -0.118 4.624 4.740 0.004 0.000 0.186 356 N C 1.667 177.026 175.510 -0.252 0.000 1.015 356 N CA 2.448 55.369 53.050 -0.215 0.000 0.862 356 N CB -0.999 37.449 38.487 -0.066 0.000 0.986 356 N HN 0.321 nan 8.380 nan 0.000 0.429 357 A N 0.201 122.917 122.820 -0.173 0.000 1.898 357 A HA 0.192 4.514 4.320 0.004 0.000 0.214 357 A C 2.155 179.623 177.584 -0.195 0.000 1.183 357 A CA 1.263 53.214 52.037 -0.143 0.000 0.622 357 A CB -0.079 18.877 19.000 -0.073 0.000 0.824 357 A HN 0.452 nan 8.150 nan 0.000 0.444 358 I N 0.622 121.048 120.570 -0.240 0.000 2.142 358 I HA -0.232 3.941 4.170 0.004 0.000 0.240 358 I C 3.029 178.900 176.117 -0.411 0.000 1.078 358 I CA 2.039 63.187 61.300 -0.254 0.000 1.343 358 I CB -1.683 36.233 38.000 -0.141 0.000 1.046 358 I HN 0.462 nan 8.210 nan 0.000 0.405 359 K N 0.905 120.826 120.400 -0.798 0.000 2.032 359 K HA -0.232 4.090 4.320 0.004 0.000 0.209 359 K C 2.438 178.785 176.600 -0.422 0.000 1.048 359 K CA 2.030 57.833 56.287 -0.807 0.000 0.927 359 K CB -1.499 30.205 32.500 -1.326 0.000 0.712 359 K HN 0.410 nan 8.250 nan 0.000 0.441 360 S N 0.198 115.694 115.700 -0.341 0.000 2.359 360 S HA -0.253 4.219 4.470 0.004 0.000 0.223 360 S C 2.335 176.841 174.600 -0.157 0.000 1.039 360 S CA 2.164 60.244 58.200 -0.201 0.000 1.042 360 S CB -0.282 62.830 63.200 -0.148 0.000 0.915 360 S HN 0.629 nan 8.310 nan 0.000 0.439 361 R N 1.336 121.746 120.500 -0.150 0.000 2.092 361 R HA 0.244 4.587 4.340 0.004 0.000 0.231 361 R C 2.286 178.520 176.300 -0.111 0.000 1.119 361 R CA 1.711 57.747 56.100 -0.107 0.000 0.970 361 R CB -1.272 28.981 30.300 -0.079 0.000 0.864 361 R HN 0.440 nan 8.270 nan 0.000 0.440 362 A N 0.490 123.224 122.820 -0.143 0.000 1.969 362 A HA -0.115 4.207 4.320 0.004 0.000 0.218 362 A C 1.902 179.396 177.584 -0.150 0.000 1.169 362 A CA 1.566 53.523 52.037 -0.132 0.000 0.635 362 A CB -0.382 18.527 19.000 -0.152 0.000 0.810 362 A HN 0.524 nan 8.150 nan 0.000 0.445 363 E N -0.880 119.216 120.200 -0.173 0.000 2.112 363 E HA -0.189 4.164 4.350 0.004 0.000 0.190 363 E C 2.180 178.700 176.600 -0.135 0.000 0.979 363 E CA 0.946 57.239 56.400 -0.179 0.000 0.814 363 E CB -0.146 29.454 29.700 -0.167 0.000 0.762 363 E HN 0.794 nan 8.360 nan 0.000 0.460 364 Q N 0.706 120.438 119.800 -0.114 0.000 2.170 364 Q HA -0.136 4.206 4.340 0.004 0.000 0.203 364 Q C 1.790 177.726 176.000 -0.107 0.000 0.976 364 Q CA 0.987 56.727 55.803 -0.106 0.000 0.858 364 Q CB 0.117 28.796 28.738 -0.099 0.000 0.907 364 Q HN 0.273 nan 8.270 nan 0.000 0.433 365 L N -0.008 121.165 121.223 -0.085 0.000 2.592 365 L HA 0.150 4.492 4.340 0.004 0.000 0.227 365 L C -0.081 176.776 176.870 -0.021 0.000 1.127 365 L CA 0.028 54.839 54.840 -0.049 0.000 0.884 365 L CB -0.138 41.908 42.059 -0.022 0.000 1.065 365 L HN 0.297 nan 8.230 nan 0.000 0.457 366 N N 0.167 118.836 118.700 -0.052 0.000 2.754 366 N HA -0.182 4.560 4.740 0.004 0.000 0.248 366 N C -0.523 175.019 175.510 0.053 0.000 1.093 366 N CA 0.047 53.089 53.050 -0.014 0.000 0.699 366 N CB -1.185 37.359 38.487 0.095 0.000 1.016 366 N HN 0.244 nan 8.380 nan 0.000 0.552 367 L N 1.489 122.690 121.223 -0.037 0.000 2.295 367 L HA 0.187 4.529 4.340 0.004 0.000 0.288 367 L C 0.556 177.395 176.870 -0.051 0.000 1.079 367 L CA -0.351 54.505 54.840 0.027 0.000 0.830 367 L CB 0.326 42.388 42.059 0.006 0.000 1.200 367 L HN 0.207 nan 8.230 nan 0.000 0.438 368 H N 5.644 124.733 119.070 0.031 0.000 3.109 368 H HA 0.234 4.793 4.556 0.004 0.000 0.266 368 H C -0.179 175.165 175.328 0.027 0.000 1.334 368 H CA -0.330 55.735 56.048 0.028 0.000 1.456 368 H CB 0.510 30.291 29.762 0.032 0.000 1.587 368 H HN 0.450 nan 8.280 nan 0.000 0.500 369 L N 3.670 124.916 121.223 0.039 0.000 2.319 369 L HA 0.071 4.413 4.340 0.004 0.000 0.280 369 L C 1.408 178.307 176.870 0.048 0.000 1.099 369 L CA -0.534 54.310 54.840 0.007 0.000 0.828 369 L CB 0.799 42.833 42.059 -0.042 0.000 1.150 369 L HN 0.560 nan 8.230 nan 0.000 0.442 370 T N -1.450 113.128 114.554 0.039 0.000 2.748 370 T HA 0.100 4.452 4.350 0.004 0.000 0.304 370 T C 1.135 175.835 174.700 -0.001 0.000 1.041 370 T CA 0.108 62.228 62.100 0.034 0.000 1.033 370 T CB 0.779 69.670 68.868 0.038 0.000 0.995 370 T HN 0.691 nan 8.240 nan 0.000 0.536 371 D N 0.373 120.762 120.400 -0.017 0.000 2.144 371 D HA 0.063 4.706 4.640 0.004 0.000 0.200 371 D C 2.466 178.716 176.300 -0.083 0.000 0.978 371 D CA 1.685 55.643 54.000 -0.070 0.000 0.833 371 D CB -0.898 39.862 40.800 -0.065 0.000 0.961 371 D HN 0.900 nan 8.370 nan 0.000 0.470 372 A N 0.084 122.880 122.820 -0.040 0.000 1.883 372 A HA -0.220 4.102 4.320 0.004 0.000 0.217 372 A C 2.246 179.817 177.584 -0.022 0.000 1.186 372 A CA 2.117 54.138 52.037 -0.027 0.000 0.624 372 A CB -0.555 18.446 19.000 0.003 0.000 0.822 372 A HN 0.578 nan 8.150 nan 0.000 0.444 373 Q N -0.839 118.956 119.800 -0.008 0.000 2.016 373 Q HA -0.069 4.274 4.340 0.004 0.000 0.200 373 Q C 2.474 178.427 176.000 -0.080 0.000 0.978 373 Q CA 1.341 57.136 55.803 -0.012 0.000 0.833 373 Q CB -0.434 28.280 28.738 -0.041 0.000 0.895 373 Q HN 0.671 nan 8.270 nan 0.000 0.427 374 A N 1.458 124.216 122.820 -0.103 0.000 1.958 374 A HA -0.315 4.007 4.320 0.004 0.000 0.221 374 A C 2.265 179.664 177.584 -0.308 0.000 1.178 374 A CA 2.488 54.420 52.037 -0.175 0.000 0.642 374 A CB -1.017 17.794 19.000 -0.314 0.000 0.816 374 A HN 0.385 nan 8.150 nan 0.000 0.453 375 K N 0.675 120.939 120.400 -0.227 0.000 1.973 375 K HA -0.181 4.141 4.320 0.004 0.000 0.210 375 K C 1.802 178.343 176.600 -0.097 0.000 1.045 375 K CA 1.860 58.036 56.287 -0.185 0.000 0.937 375 K CB -1.298 31.125 32.500 -0.128 0.000 0.721 375 K HN 0.885 nan 8.250 nan 0.000 0.438 376 E N 0.626 120.803 120.200 -0.039 0.000 2.171 376 E HA -0.174 4.179 4.350 0.004 0.000 0.197 376 E C 2.118 178.741 176.600 0.038 0.000 0.997 376 E CA 1.423 57.830 56.400 0.012 0.000 0.810 376 E CB -0.477 29.252 29.700 0.049 0.000 0.738 376 E HN 0.464 nan 8.360 nan 0.000 0.467 377 L N 0.857 122.103 121.223 0.038 0.000 2.109 377 L HA -0.085 4.257 4.340 0.004 0.000 0.207 377 L C 3.043 179.966 176.870 0.088 0.000 1.086 377 L CA 1.715 56.604 54.840 0.083 0.000 0.760 377 L CB -0.744 41.364 42.059 0.082 0.000 0.910 377 L HN 0.450 nan 8.230 nan 0.000 0.437 378 T N -1.489 113.090 114.554 0.041 0.000 2.867 378 T HA -0.114 4.238 4.350 0.004 0.000 0.268 378 T C 1.931 176.646 174.700 0.024 0.000 1.057 378 T CA 1.678 63.803 62.100 0.041 0.000 1.136 378 T CB -0.435 68.393 68.868 -0.067 0.000 0.874 378 T HN -0.012 nan 8.240 nan 0.000 0.466 379 V N 0.974 120.892 119.914 0.006 0.000 2.295 379 V HA -0.182 3.940 4.120 0.004 0.000 0.246 379 V C 2.877 178.987 176.094 0.027 0.000 1.049 379 V CA 1.776 64.082 62.300 0.010 0.000 1.024 379 V CB -0.471 31.354 31.823 0.003 0.000 0.648 379 V HN 0.543 nan 8.190 nan 0.000 0.447 380 R N -0.325 120.199 120.500 0.041 0.000 2.075 380 R HA -0.112 4.230 4.340 0.004 0.000 0.232 380 R C 2.326 178.655 176.300 0.048 0.000 1.126 380 R CA 1.823 57.951 56.100 0.047 0.000 0.963 380 R CB -0.803 29.535 30.300 0.062 0.000 0.858 380 R HN 0.541 nan 8.270 nan 0.000 0.435 381 I N 1.370 121.975 120.570 0.058 0.000 2.454 381 I HA -0.170 4.002 4.170 0.004 0.000 0.254 381 I C 2.529 178.673 176.117 0.044 0.000 1.156 381 I CA 2.531 63.865 61.300 0.058 0.000 1.433 381 I CB -1.628 36.420 38.000 0.079 0.000 1.082 381 I HN 0.369 nan 8.210 nan 0.000 0.432 382 K N 0.399 120.823 120.400 0.039 0.000 2.141 382 K HA 0.066 4.388 4.320 0.004 0.000 0.202 382 K C 2.136 178.750 176.600 0.023 0.000 1.045 382 K CA 0.903 57.207 56.287 0.029 0.000 0.971 382 K CB -0.730 31.786 32.500 0.026 0.000 0.795 382 K HN 0.706 nan 8.250 nan 0.000 0.459 383 K N 0.232 120.646 120.400 0.023 0.000 2.664 383 K HA -0.015 4.307 4.320 0.004 0.000 0.193 383 K C 1.156 177.768 176.600 0.021 0.000 1.028 383 K CA 0.952 57.251 56.287 0.020 0.000 1.005 383 K CB -0.192 32.320 32.500 0.020 0.000 0.815 383 K HN 0.301 nan 8.250 nan 0.000 0.496 384 L N -1.541 119.696 121.223 0.024 0.000 2.713 384 L HA 0.303 4.646 4.340 0.004 0.000 0.223 384 L C 1.778 178.659 176.870 0.019 0.000 1.040 384 L CA 0.855 55.709 54.840 0.023 0.000 0.894 384 L CB -0.095 41.981 42.059 0.028 0.000 1.361 384 L HN -0.002 nan 8.230 nan 0.000 0.490 385 A N 0.009 122.841 122.820 0.019 0.000 2.015 385 A HA -0.080 4.242 4.320 0.004 0.000 0.219 385 A C 1.851 179.442 177.584 0.012 0.000 1.163 385 A CA 1.757 53.803 52.037 0.015 0.000 0.646 385 A CB -1.539 17.471 19.000 0.017 0.000 0.806 385 A HN 0.568 nan 8.150 nan 0.000 0.448 386 D N -1.306 119.102 120.400 0.013 0.000 2.363 386 D HA 0.388 5.030 4.640 0.004 0.000 0.226 386 D C 1.367 177.672 176.300 0.009 0.000 1.020 386 D CA 1.257 55.263 54.000 0.011 0.000 0.892 386 D CB -0.475 40.331 40.800 0.011 0.000 0.900 386 D HN 0.693 nan 8.370 nan 0.000 0.531 387 V N -1.179 118.741 119.914 0.010 0.000 3.570 387 V HA 0.519 4.641 4.120 0.004 0.000 0.257 387 V C 1.006 177.105 176.094 0.008 0.000 1.272 387 V CA 1.003 63.309 62.300 0.010 0.000 1.079 387 V CB 0.408 32.238 31.823 0.011 0.000 0.829 387 V HN 0.543 nan 8.190 nan 0.000 0.454 388 R N -0.560 119.945 120.500 0.008 0.000 3.139 388 R HA 0.162 4.505 4.340 0.004 0.000 0.287 388 R C -1.572 174.731 176.300 0.005 0.000 0.978 388 R CA 0.286 56.390 56.100 0.006 0.000 0.837 388 R CB -0.064 30.239 30.300 0.006 0.000 1.330 388 R HN 0.149 nan 8.270 nan 0.000 0.527 389 T N 2.564 117.119 114.554 0.001 0.000 2.916 389 T HA 0.229 4.581 4.350 0.004 0.000 0.303 389 T C 0.272 174.970 174.700 -0.004 0.000 1.025 389 T CA -0.391 61.707 62.100 -0.003 0.000 1.142 389 T CB 0.159 69.022 68.868 -0.008 0.000 0.947 389 T HN 0.233 nan 8.240 nan 0.000 0.544 390 L N 2.865 124.086 121.223 -0.003 0.000 2.410 390 L HA 0.463 4.805 4.340 0.004 0.000 0.273 390 L C 0.713 177.574 176.870 -0.015 0.000 1.152 390 L CA -0.102 54.737 54.840 -0.003 0.000 0.855 390 L CB -0.220 41.840 42.059 0.002 0.000 1.129 390 L HN 0.879 nan 8.230 nan 0.000 0.463 391 A N 4.912 127.723 122.820 -0.014 0.000 2.282 391 A HA 0.496 4.818 4.320 0.004 0.000 0.319 391 A C 1.102 178.672 177.584 -0.024 0.000 1.121 391 A CA -0.366 51.653 52.037 -0.030 0.000 0.836 391 A CB 0.562 19.548 19.000 -0.023 0.000 1.146 391 A HN 0.901 nan 8.150 nan 0.000 0.494 392 M N -0.412 119.162 119.600 -0.043 0.000 2.394 392 M HA -0.068 4.414 4.480 0.004 0.000 0.264 392 M C 0.414 176.719 176.300 0.008 0.000 1.073 392 M CA 2.360 57.644 55.300 -0.026 0.000 1.111 392 M CB -0.878 31.694 32.600 -0.047 0.000 1.401 392 M HN 0.707 nan 8.290 nan 0.000 0.448 393 D N 1.996 122.410 120.400 0.024 0.000 2.158 393 D HA -0.193 4.449 4.640 0.004 0.000 0.197 393 D C 1.440 177.763 176.300 0.037 0.000 0.995 393 D CA 1.847 55.878 54.000 0.052 0.000 0.846 393 D CB -0.208 40.632 40.800 0.067 0.000 0.941 393 D HN 0.499 nan 8.370 nan 0.000 0.456 394 D N -0.074 120.342 120.400 0.026 0.000 2.178 394 D HA -0.102 4.541 4.640 0.004 0.000 0.201 394 D C 2.217 178.536 176.300 0.031 0.000 0.980 394 D CA 0.376 54.393 54.000 0.029 0.000 0.842 394 D CB -0.331 40.483 40.800 0.023 0.000 0.948 394 D HN 0.124 nan 8.370 nan 0.000 0.472 395 V N 1.391 121.317 119.914 0.021 0.000 2.255 395 V HA -0.243 3.879 4.120 0.004 0.000 0.247 395 V C 2.043 178.152 176.094 0.025 0.000 1.051 395 V CA 1.870 64.179 62.300 0.015 0.000 1.018 395 V CB -0.394 31.425 31.823 -0.007 0.000 0.641 395 V HN 0.077 nan 8.190 nan 0.000 0.445 396 D N -0.772 119.643 120.400 0.026 0.000 2.178 396 D HA -0.125 4.517 4.640 0.004 0.000 0.201 396 D C 2.420 178.747 176.300 0.045 0.000 0.980 396 D CA 0.930 54.950 54.000 0.033 0.000 0.842 396 D CB -0.203 40.614 40.800 0.028 0.000 0.948 396 D HN 0.271 nan 8.370 nan 0.000 0.472 397 R N 0.181 120.708 120.500 0.045 0.000 2.075 397 R HA -0.090 4.253 4.340 0.004 0.000 0.232 397 R C 2.286 178.622 176.300 0.061 0.000 1.126 397 R CA 1.148 57.276 56.100 0.048 0.000 0.963 397 R CB -0.112 30.215 30.300 0.044 0.000 0.858 397 R HN 0.216 nan 8.270 nan 0.000 0.435 398 V N -1.659 118.299 119.914 0.075 0.000 2.970 398 V HA -0.045 4.077 4.120 0.004 0.000 0.260 398 V C 1.814 178.020 176.094 0.187 0.000 1.100 398 V CA 1.260 63.626 62.300 0.111 0.000 1.122 398 V CB -0.422 31.464 31.823 0.106 0.000 0.721 398 V HN 0.174 nan 8.190 nan 0.000 0.483 399 L N -0.254 121.065 121.223 0.160 0.000 2.554 399 L HA 0.163 4.505 4.340 0.004 0.000 0.226 399 L C 2.741 179.736 176.870 0.209 0.000 1.137 399 L CA 0.742 55.727 54.840 0.242 0.000 0.863 399 L CB -0.472 41.656 42.059 0.115 0.000 0.985 399 L HN 0.302 nan 8.230 nan 0.000 0.451 400 R N 1.412 121.963 120.500 0.085 0.000 2.091 400 R HA -0.228 4.114 4.340 0.004 0.000 0.238 400 R C 2.036 178.278 176.300 -0.096 0.000 1.136 400 R CA 2.038 58.146 56.100 0.014 0.000 0.959 400 R CB -0.094 30.214 30.300 0.013 0.000 0.856 400 R HN 0.550 nan 8.270 nan 0.000 0.437 401 E N -0.847 119.207 120.200 -0.244 0.000 2.478 401 E HA -0.141 4.211 4.350 0.004 0.000 0.198 401 E C -0.588 175.499 176.600 -0.855 0.000 1.046 401 E CA 0.378 56.480 56.400 -0.496 0.000 0.870 401 E CB -0.044 29.331 29.700 -0.543 0.000 0.818 401 E HN 0.348 nan 8.360 nan 0.000 0.527 402 Y N 1.221 121.315 120.300 -0.342 0.000 2.323 402 Y HA 0.317 4.868 4.550 0.001 0.000 0.331 402 Y C 0.412 176.090 175.900 -0.370 0.000 1.092 402 Y CA -0.833 57.054 58.100 -0.356 0.000 1.150 402 Y CB 0.839 39.225 38.460 -0.122 0.000 1.200 402 Y HN 0.036 nan 8.280 nan 0.000 0.472 403 H N 0.883 120.060 119.070 0.179 0.000 2.569 403 H HA 0.682 5.241 4.556 0.005 0.000 0.357 403 H C -0.501 174.901 175.328 0.123 0.000 1.153 403 H CA -1.205 54.911 56.048 0.114 0.000 1.193 403 H CB 1.723 31.529 29.762 0.073 0.000 1.602 403 H HN 0.795 nan 8.280 nan 0.000 0.523 404 A N 2.046 125.004 122.820 0.230 0.000 2.340 404 A HA 0.301 4.624 4.320 0.004 0.000 0.268 404 A C 0.112 177.785 177.584 0.148 0.000 1.100 404 A CA -0.179 51.964 52.037 0.175 0.000 0.803 404 A CB 0.075 19.155 19.000 0.133 0.000 1.043 404 A HN 0.884 nan 8.150 nan 0.000 0.488 405 D N 0.000 120.481 120.400 0.136 0.000 6.856 405 D HA 0.000 4.642 4.640 0.004 0.000 0.175 405 D CA 0.000 54.035 54.000 0.058 0.000 0.868 405 D CB 0.000 40.820 40.800 0.034 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683