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_A DATA FIRST_RESID 24 DATA SEQUENCE NPSDFLSRVN NFSIIESTLR EGEQFANAFF DTEKKIQIAK ALDNFGVDYI DATA SEQUENCE ELTSPVASEQ SRQDCEAICK LGLKCKILTH IRCHMDDARV AVETGVDGVD DATA SEQUENCE VVIGTSXXXX 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 A 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 0.000 175.552 175.510 0.070 0.000 1.280 24 N CA 0.000 53.081 53.050 0.051 0.000 0.885 24 N CB 0.000 38.510 38.487 0.038 0.000 1.341 25 P HA -0.096 nan 4.420 nan 0.000 0.217 25 P C 1.165 178.534 177.300 0.116 0.000 1.151 25 P CA 2.340 65.478 63.100 0.064 0.000 0.849 25 P CB -0.194 31.524 31.700 0.030 0.000 0.787 26 S N -1.554 114.214 115.700 0.113 0.000 2.481 26 S HA -0.119 4.353 4.470 0.003 0.000 0.231 26 S C 1.504 176.191 174.600 0.145 0.000 0.996 26 S CA 0.953 59.237 58.200 0.139 0.000 0.942 26 S CB -1.030 62.265 63.200 0.158 0.000 0.768 26 S HN 0.078 nan 8.310 nan 0.000 0.520 27 D N 1.255 121.731 120.400 0.126 0.000 2.221 27 D HA -0.065 4.577 4.640 0.003 0.000 0.204 27 D C 1.216 177.580 176.300 0.106 0.000 0.982 27 D CA 0.673 54.731 54.000 0.097 0.000 0.857 27 D CB -0.493 40.355 40.800 0.080 0.000 0.934 27 D HN 0.533 nan 8.370 nan 0.000 0.475 28 F N 0.495 120.454 119.950 0.014 0.000 2.293 28 F HA -0.030 4.500 4.527 0.004 0.000 0.300 28 F C 1.805 177.607 175.800 0.003 0.000 1.086 28 F CA 0.865 58.868 58.000 0.006 0.000 1.375 28 F CB 0.121 39.124 39.000 0.006 0.000 1.045 28 F HN -0.084 nan 8.300 nan 0.000 0.516 29 L N -0.964 120.331 121.223 0.120 0.000 2.529 29 L HA 0.070 4.412 4.340 0.003 0.000 0.223 29 L C 1.265 178.117 176.870 -0.030 0.000 1.113 29 L CA -0.016 54.850 54.840 0.042 0.000 0.861 29 L CB -0.455 41.654 42.059 0.083 0.000 1.012 29 L HN -0.052 nan 8.230 nan 0.000 0.461 30 S N 0.647 116.329 115.700 -0.030 0.000 2.537 30 S HA 0.055 4.527 4.470 0.003 0.000 0.286 30 S C 1.056 175.605 174.600 -0.085 0.000 1.299 30 S CA -0.345 57.826 58.200 -0.049 0.000 1.067 30 S CB 0.374 63.550 63.200 -0.040 0.000 0.864 30 S HN 0.201 nan 8.310 nan 0.000 0.494 31 R N 3.815 124.270 120.500 -0.075 0.000 2.552 31 R HA 0.103 4.446 4.340 0.003 0.000 0.314 31 R C 1.656 177.955 176.300 -0.003 0.000 1.041 31 R CA 0.386 56.464 56.100 -0.036 0.000 1.076 31 R CB -0.985 29.322 30.300 0.011 0.000 1.290 31 R HN 0.695 nan 8.270 nan 0.000 0.563 32 V N -0.323 119.543 119.914 -0.080 0.000 2.568 32 V HA -0.189 3.933 4.120 0.003 0.000 0.253 32 V C 0.776 176.955 176.094 0.143 0.000 1.072 32 V CA 1.846 64.113 62.300 -0.055 0.000 1.084 32 V CB -0.646 31.103 31.823 -0.124 0.000 0.676 32 V HN 0.281 nan 8.190 nan 0.000 0.469 33 N N 0.081 118.759 118.700 -0.037 0.000 2.416 33 N HA 0.254 4.996 4.740 0.003 0.000 0.267 33 N C -0.342 174.682 175.510 -0.810 0.000 1.294 33 N CA -0.134 52.676 53.050 -0.400 0.000 0.891 33 N CB -0.074 38.200 38.487 -0.356 0.000 1.238 33 N HN 0.539 nan 8.380 nan 0.000 0.508 34 N N 0.509 119.067 118.700 -0.238 0.000 3.111 34 N HA 0.182 4.924 4.740 0.003 0.000 0.200 34 N C -1.903 173.686 175.510 0.132 0.000 1.464 34 N CA -0.619 52.331 53.050 -0.166 0.000 0.758 34 N CB 0.027 38.408 38.487 -0.176 0.000 1.548 34 N HN 0.254 nan 8.380 nan 0.000 0.595 35 F N -0.960 119.044 119.950 0.090 0.000 2.685 35 F HA 0.840 5.369 4.527 0.003 0.000 0.315 35 F C -0.719 175.131 175.800 0.083 0.000 1.126 35 F CA -0.869 57.160 58.000 0.048 0.000 0.950 35 F CB 1.046 40.085 39.000 0.065 0.000 1.360 35 F HN -0.066 nan 8.300 nan 0.000 0.469 36 S N 1.235 116.964 115.700 0.048 0.000 2.532 36 S HA 0.687 5.159 4.470 0.003 0.000 0.301 36 S C -0.711 174.064 174.600 0.292 0.000 1.083 36 S CA -0.680 57.546 58.200 0.043 0.000 1.025 36 S CB 1.509 64.684 63.200 -0.041 0.000 1.056 36 S HN 0.559 nan 8.310 nan 0.000 0.494 37 I N 2.499 123.270 120.570 0.334 0.000 2.353 37 I HA 0.366 4.539 4.170 0.003 0.000 0.293 37 I C -0.709 175.633 176.117 0.375 0.000 0.992 37 I CA -0.456 61.058 61.300 0.357 0.000 1.268 37 I CB 1.017 39.207 38.000 0.316 0.000 1.387 37 I HN 0.463 nan 8.210 nan 0.000 0.478 38 I N 6.118 126.861 120.570 0.288 0.000 2.307 38 I HA 0.174 4.346 4.170 0.003 0.000 0.287 38 I C 0.245 176.469 176.117 0.180 0.000 1.054 38 I CA -0.425 61.021 61.300 0.242 0.000 1.218 38 I CB 0.598 38.669 38.000 0.119 0.000 1.398 38 I HN 0.467 nan 8.210 nan 0.000 0.475 39 E N 3.952 124.262 120.200 0.182 0.000 2.259 39 E HA 0.145 4.497 4.350 0.003 0.000 0.281 39 E C 0.155 176.814 176.600 0.098 0.000 1.037 39 E CA 0.204 56.675 56.400 0.118 0.000 0.854 39 E CB 1.602 31.365 29.700 0.106 0.000 1.051 39 E HN 0.460 nan 8.360 nan 0.000 0.409 40 S N 2.404 118.149 115.700 0.075 0.000 2.663 40 S HA 0.062 4.534 4.470 0.003 0.000 0.243 40 S C 1.103 175.751 174.600 0.080 0.000 1.009 40 S CA -0.102 58.148 58.200 0.084 0.000 0.988 40 S CB 0.287 63.549 63.200 0.102 0.000 0.896 40 S HN 0.447 nan 8.310 nan 0.000 0.502 41 T N 2.071 116.658 114.554 0.056 0.000 2.803 41 T HA -0.001 4.351 4.350 0.003 0.000 0.269 41 T C 1.181 175.974 174.700 0.154 0.000 1.052 41 T CA 1.094 63.238 62.100 0.074 0.000 1.136 41 T CB -0.177 68.693 68.868 0.002 0.000 0.864 41 T HN 0.397 nan 8.240 nan 0.000 0.467 42 L N 0.126 121.412 121.223 0.103 0.000 2.629 42 L HA 0.326 4.668 4.340 0.003 0.000 0.230 42 L C 2.198 179.164 176.870 0.160 0.000 1.151 42 L CA -0.016 54.907 54.840 0.138 0.000 0.924 42 L CB -0.066 42.023 42.059 0.051 0.000 1.137 42 L HN 0.058 nan 8.230 nan 0.000 0.457 43 R N 0.093 120.681 120.500 0.147 0.000 3.901 43 R HA 0.007 4.349 4.340 0.003 0.000 0.145 43 R C 1.755 178.124 176.300 0.116 0.000 1.166 43 R CA 0.494 56.675 56.100 0.136 0.000 1.031 43 R CB -0.031 30.338 30.300 0.114 0.000 1.380 43 R HN 0.034 nan 8.270 nan 0.000 0.464 44 E N 0.449 120.713 120.200 0.106 0.000 2.097 44 E HA -0.095 4.257 4.350 0.003 0.000 0.196 44 E C 1.617 178.292 176.600 0.125 0.000 1.000 44 E CA 2.205 58.679 56.400 0.124 0.000 0.804 44 E CB -0.778 29.014 29.700 0.153 0.000 0.740 44 E HN 0.562 nan 8.360 nan 0.000 0.454 45 G N 0.185 109.067 108.800 0.135 0.000 2.448 45 G HA2 -0.247 3.715 3.960 0.003 0.000 0.219 45 G HA3 -0.247 3.715 3.960 0.003 0.000 0.219 45 G C 1.239 176.213 174.900 0.122 0.000 1.127 45 G CA 0.679 45.873 45.100 0.156 0.000 0.766 45 G HN 0.315 nan 8.290 nan 0.000 0.552 46 E N 0.246 120.512 120.200 0.110 0.000 2.338 46 E HA -0.092 4.260 4.350 0.003 0.000 0.197 46 E C 2.222 178.774 176.600 -0.079 0.000 1.007 46 E CA 0.449 56.833 56.400 -0.027 0.000 0.849 46 E CB -0.031 29.702 29.700 0.056 0.000 0.774 46 E HN 0.577 nan 8.360 nan 0.000 0.506 47 Q N -0.062 119.745 119.800 0.012 0.000 2.444 47 Q HA -0.004 4.338 4.340 0.003 0.000 0.206 47 Q C 0.253 176.261 176.000 0.013 0.000 0.948 47 Q CA -0.177 55.630 55.803 0.006 0.000 0.946 47 Q CB -0.017 28.760 28.738 0.065 0.000 1.027 47 Q HN 0.106 nan 8.270 nan 0.000 0.513 48 F N 0.725 120.596 119.950 -0.133 0.000 2.572 48 F HA 0.094 4.622 4.527 0.002 0.000 0.370 48 F C 1.246 176.923 175.800 -0.204 0.000 1.103 48 F CA -0.174 57.746 58.000 -0.133 0.000 1.286 48 F CB 0.653 39.576 39.000 -0.128 0.000 1.105 48 F HN -0.024 nan 8.300 nan 0.000 0.583 49 A N 4.212 126.451 122.820 -0.968 0.000 1.958 49 A HA -0.303 4.019 4.320 0.003 0.000 0.221 49 A C 1.726 178.930 177.584 -0.633 0.000 1.178 49 A CA 2.251 53.858 52.037 -0.717 0.000 0.642 49 A CB -0.706 17.925 19.000 -0.616 0.000 0.816 49 A HN 0.782 nan 8.150 nan 0.000 0.453 50 N N -1.076 117.105 118.700 -0.865 0.000 2.275 50 N HA 0.400 5.142 4.740 0.003 0.000 0.236 50 N C -0.389 175.009 175.510 -0.187 0.000 1.154 50 N CA 0.569 53.475 53.050 -0.239 0.000 0.866 50 N CB 0.219 38.695 38.487 -0.018 0.000 1.093 50 N HN 0.392 nan 8.380 nan 0.000 0.515 51 A N 0.318 122.815 122.820 -0.538 0.000 2.276 51 A HA 0.558 4.880 4.320 0.003 0.000 0.300 51 A C -0.956 175.891 177.584 -1.228 0.000 1.235 51 A CA -0.208 51.380 52.037 -0.748 0.000 0.867 51 A CB -0.144 18.423 19.000 -0.723 0.000 1.137 51 A HN 0.263 nan 8.150 nan 0.000 0.527 52 F N 2.829 122.541 119.950 -0.397 0.000 2.566 52 F HA 0.307 4.836 4.527 0.003 0.000 0.352 52 F C -0.719 175.044 175.800 -0.060 0.000 1.534 52 F CA -0.781 57.109 58.000 -0.183 0.000 1.097 52 F CB 0.230 39.184 39.000 -0.078 0.000 1.488 52 F HN 0.444 nan 8.300 nan 0.000 0.562 53 F N 1.827 121.851 119.950 0.122 0.000 2.578 53 F HA 0.171 4.700 4.527 0.003 0.000 0.376 53 F C 1.024 176.883 175.800 0.098 0.000 1.085 53 F CA -1.032 57.027 58.000 0.098 0.000 1.260 53 F CB 0.149 39.185 39.000 0.060 0.000 1.095 53 F HN 0.259 nan 8.300 nan 0.000 0.573 54 D N 0.447 121.022 120.400 0.292 0.000 2.388 54 D HA 0.160 4.802 4.640 0.003 0.000 0.254 54 D C 0.970 177.353 176.300 0.138 0.000 1.111 54 D CA -0.552 53.555 54.000 0.179 0.000 0.993 54 D CB 0.257 41.135 40.800 0.130 0.000 1.118 54 D HN 0.449 nan 8.370 nan 0.000 0.502 55 T N -0.338 114.275 114.554 0.097 0.000 2.620 55 T HA -0.259 4.093 4.350 0.003 0.000 0.267 55 T C 1.419 176.144 174.700 0.042 0.000 1.044 55 T CA 1.898 64.036 62.100 0.064 0.000 1.161 55 T CB -0.291 68.608 68.868 0.052 0.000 0.862 55 T HN 0.610 nan 8.240 nan 0.000 0.438 56 E N 0.689 120.915 120.200 0.043 0.000 2.118 56 E HA -0.216 4.136 4.350 0.003 0.000 0.195 56 E C 2.217 178.822 176.600 0.010 0.000 0.992 56 E CA 1.415 57.831 56.400 0.027 0.000 0.804 56 E CB -0.086 29.635 29.700 0.034 0.000 0.741 56 E HN 0.296 nan 8.360 nan 0.000 0.458 57 K N 0.909 121.322 120.400 0.021 0.000 2.186 57 K HA -0.024 4.298 4.320 0.003 0.000 0.202 57 K C 1.970 178.478 176.600 -0.154 0.000 1.052 57 K CA 1.015 57.286 56.287 -0.026 0.000 0.965 57 K CB 0.099 32.639 32.500 0.065 0.000 0.746 57 K HN -0.042 nan 8.250 nan 0.000 0.457 58 K N 0.219 120.545 120.400 -0.122 0.000 2.057 58 K HA -0.066 4.256 4.320 0.003 0.000 0.207 58 K C 2.035 178.569 176.600 -0.111 0.000 1.049 58 K CA 1.705 57.891 56.287 -0.168 0.000 0.931 58 K CB -0.231 32.245 32.500 -0.040 0.000 0.714 58 K HN 0.135 nan 8.250 nan 0.000 0.440 59 I N 1.449 121.987 120.570 -0.055 0.000 2.179 59 I HA -0.323 3.849 4.170 0.003 0.000 0.242 59 I C 2.567 178.655 176.117 -0.048 0.000 1.088 59 I CA 1.391 62.670 61.300 -0.035 0.000 1.357 59 I CB -0.273 37.719 38.000 -0.012 0.000 1.051 59 I HN 0.239 nan 8.210 nan 0.000 0.409 60 Q N 0.503 120.268 119.800 -0.057 0.000 2.061 60 Q HA -0.221 4.121 4.340 0.003 0.000 0.204 60 Q C 2.369 178.322 176.000 -0.079 0.000 0.984 60 Q CA 1.750 57.519 55.803 -0.058 0.000 0.846 60 Q CB -0.153 28.552 28.738 -0.055 0.000 0.902 60 Q HN 0.542 nan 8.270 nan 0.000 0.421 61 I N 0.270 120.760 120.570 -0.133 0.000 2.252 61 I HA -0.256 3.916 4.170 0.003 0.000 0.245 61 I C 2.401 178.461 176.117 -0.095 0.000 1.102 61 I CA 0.891 62.099 61.300 -0.154 0.000 1.385 61 I CB -0.364 37.463 38.000 -0.289 0.000 1.064 61 I HN 0.154 nan 8.210 nan 0.000 0.414 62 A N 0.828 123.601 122.820 -0.078 0.000 1.877 62 A HA -0.230 4.092 4.320 0.003 0.000 0.216 62 A C 2.326 179.903 177.584 -0.011 0.000 1.186 62 A CA 1.688 53.706 52.037 -0.032 0.000 0.620 62 A CB -0.461 18.527 19.000 -0.020 0.000 0.822 62 A HN 0.306 nan 8.150 nan 0.000 0.443 63 K N -0.448 119.942 120.400 -0.017 0.000 2.057 63 K HA -0.066 4.256 4.320 0.003 0.000 0.207 63 K C 2.279 178.884 176.600 0.008 0.000 1.049 63 K CA 1.167 57.452 56.287 -0.005 0.000 0.931 63 K CB -0.303 32.191 32.500 -0.011 0.000 0.714 63 K HN 0.447 nan 8.250 nan 0.000 0.440 64 A N 1.133 123.952 122.820 -0.002 0.000 1.969 64 A HA -0.077 4.245 4.320 0.003 0.000 0.218 64 A C 2.069 179.691 177.584 0.062 0.000 1.169 64 A CA 1.033 53.081 52.037 0.018 0.000 0.635 64 A CB -0.461 18.529 19.000 -0.017 0.000 0.810 64 A HN 0.147 nan 8.150 nan 0.000 0.445 65 L N -0.698 120.548 121.223 0.038 0.000 2.093 65 L HA -0.170 4.172 4.340 0.003 0.000 0.208 65 L C 2.342 179.305 176.870 0.154 0.000 1.085 65 L CA 1.646 56.538 54.840 0.086 0.000 0.755 65 L CB -0.381 41.702 42.059 0.040 0.000 0.904 65 L HN 0.427 nan 8.230 nan 0.000 0.435 66 D N 0.022 120.475 120.400 0.089 0.000 2.117 66 D HA -0.223 4.419 4.640 0.003 0.000 0.198 66 D C 1.927 178.266 176.300 0.066 0.000 0.982 66 D CA 1.167 55.206 54.000 0.065 0.000 0.828 66 D CB 0.006 40.822 40.800 0.027 0.000 0.967 66 D HN 0.090 nan 8.370 nan 0.000 0.464 67 N N -1.011 117.732 118.700 0.072 0.000 2.309 67 N HA -0.153 4.589 4.740 0.003 0.000 0.182 67 N C 1.497 177.065 175.510 0.095 0.000 1.018 67 N CA 0.662 53.747 53.050 0.057 0.000 0.876 67 N CB -0.466 38.050 38.487 0.047 0.000 0.972 67 N HN 0.213 nan 8.380 nan 0.000 0.434 68 F N -0.283 119.681 119.950 0.023 0.000 2.234 68 F HA 0.127 4.656 4.527 0.004 0.000 0.299 68 F C 1.594 177.463 175.800 0.115 0.000 1.087 68 F CA 1.579 59.617 58.000 0.063 0.000 1.340 68 F CB -0.036 39.004 39.000 0.067 0.000 1.031 68 F HN 0.131 nan 8.300 nan 0.000 0.500 69 G N 0.190 109.060 108.800 0.116 0.000 2.164 69 G HA2 -0.132 3.830 3.960 0.003 0.000 0.154 69 G HA3 -0.132 3.830 3.960 0.003 0.000 0.154 69 G C -0.008 174.928 174.900 0.060 0.000 1.014 69 G CA -0.135 44.933 45.100 -0.053 0.000 0.683 69 G HN 0.777 nan 8.290 nan 0.000 0.500 70 V N -1.575 118.523 119.914 0.308 0.000 2.872 70 V HA 0.439 4.561 4.120 0.003 0.000 0.307 70 V C 1.103 177.260 176.094 0.104 0.000 1.072 70 V CA 0.773 63.261 62.300 0.313 0.000 1.148 70 V CB 1.166 33.175 31.823 0.310 0.000 0.954 70 V HN 0.097 nan 8.190 nan 0.000 0.490 71 D N 1.540 121.984 120.400 0.074 0.000 2.213 71 D HA 0.091 4.733 4.640 0.003 0.000 0.205 71 D C -0.162 175.918 176.300 -0.367 0.000 0.961 71 D CA 1.662 55.558 54.000 -0.173 0.000 0.853 71 D CB 0.168 40.848 40.800 -0.200 0.000 0.967 71 D HN 0.760 nan 8.370 nan 0.000 0.496 72 Y N -0.205 120.163 120.300 0.114 0.000 2.492 72 Y HA 0.397 4.949 4.550 0.003 0.000 0.346 72 Y C 0.036 175.996 175.900 0.101 0.000 0.997 72 Y CA -1.291 56.875 58.100 0.109 0.000 1.025 72 Y CB 1.846 40.389 38.460 0.138 0.000 1.263 72 Y HN -0.249 nan 8.280 nan 0.000 0.454 73 I N -0.798 119.909 120.570 0.229 0.000 2.474 73 I HA 0.697 4.869 4.170 0.003 0.000 0.294 73 I C -0.853 175.359 176.117 0.159 0.000 1.005 73 I CA -0.852 60.547 61.300 0.165 0.000 1.113 73 I CB 2.232 40.293 38.000 0.101 0.000 1.289 73 I HN 0.631 nan 8.210 nan 0.000 0.436 74 E N 5.968 126.249 120.200 0.135 0.000 2.204 74 E HA 0.635 4.987 4.350 0.003 0.000 0.276 74 E C -1.522 175.151 176.600 0.122 0.000 0.974 74 E CA -0.801 55.674 56.400 0.125 0.000 0.815 74 E CB 1.819 31.582 29.700 0.105 0.000 1.119 74 E HN 0.656 nan 8.360 nan 0.000 0.393 75 L N 2.400 123.704 121.223 0.134 0.000 2.342 75 L HA 0.384 4.726 4.340 0.003 0.000 0.271 75 L C 0.166 177.140 176.870 0.173 0.000 1.008 75 L CA -1.125 53.792 54.840 0.129 0.000 0.818 75 L CB 1.956 44.071 42.059 0.093 0.000 1.296 75 L HN 0.562 nan 8.230 nan 0.000 0.427 76 T N 1.158 115.812 114.554 0.166 0.000 2.891 76 T HA -0.084 4.269 4.350 0.003 0.000 0.296 76 T C 0.585 175.317 174.700 0.054 0.000 1.025 76 T CA 0.324 62.531 62.100 0.178 0.000 1.149 76 T CB 0.374 69.325 68.868 0.138 0.000 1.007 76 T HN 0.624 nan 8.240 nan 0.000 0.528 77 S N 4.775 120.398 115.700 -0.128 0.000 2.642 77 S HA 0.003 4.475 4.470 0.003 0.000 0.308 77 S C -0.941 173.595 174.600 -0.106 0.000 1.255 77 S CA -1.201 56.810 58.200 -0.314 0.000 1.057 77 S CB 0.401 63.273 63.200 -0.547 0.000 0.785 77 S HN 0.493 nan 8.310 nan 0.000 0.500 78 P HA -0.015 nan 4.420 nan 0.000 0.233 78 P C 1.319 178.609 177.300 -0.016 0.000 1.167 78 P CA 0.674 63.763 63.100 -0.020 0.000 0.770 78 P CB -0.336 31.361 31.700 -0.004 0.000 0.837 79 V N -3.045 116.848 119.914 -0.035 0.000 3.129 79 V HA 0.104 4.226 4.120 0.003 0.000 0.259 79 V C 2.324 178.412 176.094 -0.010 0.000 1.116 79 V CA 1.129 63.418 62.300 -0.019 0.000 1.127 79 V CB -1.577 30.235 31.823 -0.018 0.000 0.742 79 V HN 0.011 nan 8.190 nan 0.000 0.474 80 A N 1.647 124.460 122.820 -0.012 0.000 1.884 80 A HA 0.007 4.329 4.320 0.003 0.000 0.219 80 A C 1.575 179.171 177.584 0.020 0.000 1.197 80 A CA 2.318 54.361 52.037 0.011 0.000 0.637 80 A CB -0.698 18.317 19.000 0.025 0.000 0.827 80 A HN 1.367 nan 8.150 nan 0.000 0.450 81 S N -3.796 111.917 115.700 0.022 0.000 2.636 81 S HA 0.455 4.927 4.470 0.003 0.000 0.268 81 S C 0.153 174.769 174.600 0.025 0.000 1.159 81 S CA 0.197 58.412 58.200 0.026 0.000 0.815 81 S CB 1.137 64.359 63.200 0.036 0.000 1.130 81 S HN 0.142 nan 8.310 nan 0.000 0.471 82 E N 0.747 120.962 120.200 0.025 0.000 2.051 82 E HA -0.157 4.195 4.350 0.003 0.000 0.192 82 E C 1.920 178.539 176.600 0.031 0.000 0.991 82 E CA 2.212 58.627 56.400 0.025 0.000 0.799 82 E CB -0.343 29.370 29.700 0.023 0.000 0.748 82 E HN 0.637 nan 8.360 nan 0.000 0.449 83 Q N -0.031 119.792 119.800 0.038 0.000 2.124 83 Q HA -0.104 4.238 4.340 0.003 0.000 0.202 83 Q C 2.232 178.263 176.000 0.051 0.000 0.977 83 Q CA 1.922 57.753 55.803 0.047 0.000 0.850 83 Q CB -0.792 27.980 28.738 0.057 0.000 0.901 83 Q HN 0.256 nan 8.270 nan 0.000 0.429 84 S N -0.456 115.274 115.700 0.051 0.000 2.359 84 S HA -0.208 4.264 4.470 0.003 0.000 0.224 84 S C 1.988 176.611 174.600 0.038 0.000 1.035 84 S CA 1.505 59.735 58.200 0.050 0.000 1.018 84 S CB -0.310 62.917 63.200 0.046 0.000 0.876 84 S HN 0.508 nan 8.310 nan 0.000 0.448 85 R N 0.252 120.769 120.500 0.029 0.000 2.081 85 R HA -0.069 4.273 4.340 0.003 0.000 0.235 85 R C 2.584 178.901 176.300 0.028 0.000 1.131 85 R CA 1.751 57.866 56.100 0.024 0.000 0.960 85 R CB -0.321 29.991 30.300 0.020 0.000 0.856 85 R HN 0.560 nan 8.270 nan 0.000 0.436 86 Q N -0.117 119.701 119.800 0.030 0.000 2.084 86 Q HA -0.159 4.183 4.340 0.003 0.000 0.202 86 Q C 1.446 177.466 176.000 0.033 0.000 0.978 86 Q CA 1.599 57.420 55.803 0.030 0.000 0.844 86 Q CB 0.055 28.811 28.738 0.031 0.000 0.898 86 Q HN 0.379 nan 8.270 nan 0.000 0.426 87 D N -0.315 120.109 120.400 0.040 0.000 2.183 87 D HA -0.111 4.531 4.640 0.003 0.000 0.203 87 D C 1.832 178.155 176.300 0.039 0.000 0.969 87 D CA 0.509 54.535 54.000 0.043 0.000 0.842 87 D CB -0.382 40.452 40.800 0.057 0.000 0.957 87 D HN 0.229 nan 8.370 nan 0.000 0.484 88 C N 1.083 120.407 119.300 0.039 0.000 2.446 88 C HA -0.081 4.381 4.460 0.003 0.000 0.277 88 C C 2.433 177.442 174.990 0.032 0.000 1.275 88 C CA 0.773 59.814 59.018 0.038 0.000 1.727 88 C CB -0.786 26.974 27.740 0.035 0.000 2.010 88 C HN 0.305 nan 8.230 nan 0.000 0.486 89 E N 0.555 120.772 120.200 0.029 0.000 2.077 89 E HA -0.168 4.184 4.350 0.003 0.000 0.193 89 E C 2.394 179.007 176.600 0.023 0.000 0.989 89 E CA 1.423 57.838 56.400 0.025 0.000 0.800 89 E CB -0.284 29.430 29.700 0.024 0.000 0.746 89 E HN 0.755 nan 8.360 nan 0.000 0.452 90 A N 1.029 123.863 122.820 0.023 0.000 1.933 90 A HA -0.149 4.173 4.320 0.003 0.000 0.218 90 A C 2.142 179.736 177.584 0.018 0.000 1.175 90 A CA 1.020 53.069 52.037 0.020 0.000 0.628 90 A CB -0.461 18.552 19.000 0.021 0.000 0.814 90 A HN 0.138 nan 8.150 nan 0.000 0.444 91 I N -0.794 119.789 120.570 0.021 0.000 2.439 91 I HA -0.236 3.936 4.170 0.003 0.000 0.251 91 I C 2.003 178.132 176.117 0.020 0.000 1.139 91 I CA 0.657 61.969 61.300 0.019 0.000 1.438 91 I CB -0.260 37.754 38.000 0.023 0.000 1.085 91 I HN 0.332 nan 8.210 nan 0.000 0.427 92 C N 0.611 119.925 119.300 0.023 0.000 2.472 92 C HA -0.070 4.392 4.460 0.003 0.000 0.278 92 C C 2.349 177.348 174.990 0.015 0.000 1.447 92 C CA 0.630 59.661 59.018 0.021 0.000 1.773 92 C CB -1.180 26.575 27.740 0.025 0.000 1.793 92 C HN 0.382 nan 8.230 nan 0.000 0.544 93 K N 0.291 120.699 120.400 0.014 0.000 2.374 93 K HA 0.217 4.539 4.320 0.003 0.000 0.196 93 K C 1.359 177.963 176.600 0.007 0.000 1.023 93 K CA 0.163 56.456 56.287 0.010 0.000 1.103 93 K CB 0.075 32.581 32.500 0.011 0.000 0.848 93 K HN 0.496 nan 8.250 nan 0.000 0.528 94 L N 0.003 121.230 121.223 0.007 0.000 2.465 94 L HA 0.014 4.357 4.340 0.003 0.000 0.224 94 L C 1.068 177.938 176.870 0.000 0.000 1.145 94 L CA 0.655 55.497 54.840 0.003 0.000 0.834 94 L CB -0.302 41.759 42.059 0.003 0.000 0.944 94 L HN 0.377 nan 8.230 nan 0.000 0.451 95 G N 0.752 109.552 108.800 -0.000 0.000 2.198 95 G HA2 -0.267 3.696 3.960 0.003 0.000 0.257 95 G HA3 -0.267 3.696 3.960 0.003 0.000 0.257 95 G C 0.179 175.074 174.900 -0.008 0.000 1.042 95 G CA -0.168 44.930 45.100 -0.004 0.000 0.791 95 G HN 0.223 nan 8.290 nan 0.000 0.502 96 L N -1.435 119.785 121.223 -0.006 0.000 2.464 96 L HA 0.525 4.867 4.340 0.003 0.000 0.264 96 L C 2.046 178.905 176.870 -0.020 0.000 1.199 96 L CA 0.278 55.112 54.840 -0.009 0.000 0.818 96 L CB 0.066 42.125 42.059 -0.001 0.000 1.102 96 L HN 0.304 nan 8.230 nan 0.000 0.473 97 K N 1.439 121.822 120.400 -0.028 0.000 2.044 97 K HA -0.035 4.287 4.320 0.003 0.000 0.204 97 K C 0.987 177.547 176.600 -0.067 0.000 1.049 97 K CA 1.070 57.329 56.287 -0.047 0.000 0.945 97 K CB -1.029 31.438 32.500 -0.054 0.000 0.724 97 K HN 0.900 nan 8.250 nan 0.000 0.440 98 C N 1.201 120.463 119.300 -0.063 0.000 2.702 98 C HA 0.505 4.967 4.460 0.003 0.000 0.411 98 C C 0.375 175.315 174.990 -0.084 0.000 1.286 98 C CA -1.500 57.461 59.018 -0.096 0.000 1.979 98 C CB -0.626 27.092 27.740 -0.036 0.000 2.728 98 C HN 0.563 nan 8.230 nan 0.000 0.652 99 K N 1.914 122.222 120.400 -0.153 0.000 2.218 99 K HA 0.519 4.841 4.320 0.003 0.000 0.276 99 K C -0.101 176.553 176.600 0.091 0.000 1.022 99 K CA -0.212 56.050 56.287 -0.042 0.000 0.946 99 K CB 0.554 33.008 32.500 -0.077 0.000 1.000 99 K HN 0.536 nan 8.250 nan 0.000 0.468 100 I N 5.149 125.779 120.570 0.099 0.000 2.321 100 I HA 0.258 4.431 4.170 0.003 0.000 0.291 100 I C -0.101 176.095 176.117 0.132 0.000 0.998 100 I CA -0.372 60.994 61.300 0.110 0.000 1.227 100 I CB 0.277 38.319 38.000 0.070 0.000 1.368 100 I HN 0.437 nan 8.210 nan 0.000 0.466 101 L N 5.049 126.362 121.223 0.149 0.000 2.322 101 L HA 0.726 5.068 4.340 0.003 0.000 0.269 101 L C 0.362 177.298 176.870 0.110 0.000 1.012 101 L CA -0.379 54.536 54.840 0.125 0.000 0.815 101 L CB 2.158 44.288 42.059 0.119 0.000 1.295 101 L HN 0.565 nan 8.230 nan 0.000 0.438 102 T N -1.318 113.295 114.554 0.098 0.000 2.696 102 T HA 0.585 4.937 4.350 0.003 0.000 0.291 102 T C -1.629 173.150 174.700 0.132 0.000 1.095 102 T CA -0.519 61.648 62.100 0.112 0.000 1.026 102 T CB 1.492 70.387 68.868 0.044 0.000 1.390 102 T HN 0.866 nan 8.240 nan 0.000 0.513 103 H N -0.486 118.592 119.070 0.013 0.000 2.928 103 H HA 0.844 5.402 4.556 0.003 0.000 0.371 103 H C -0.666 174.665 175.328 0.006 0.000 1.186 103 H CA -1.031 55.014 56.048 -0.005 0.000 1.134 103 H CB 1.109 30.852 29.762 -0.032 0.000 1.824 103 H HN 0.766 nan 8.280 nan 0.000 0.554 104 I N -1.808 118.748 120.570 -0.023 0.000 3.174 104 I HA 0.633 4.805 4.170 0.003 0.000 0.313 104 I C -0.509 175.620 176.117 0.020 0.000 1.155 104 I CA -1.666 59.605 61.300 -0.048 0.000 0.977 104 I CB 2.320 40.314 38.000 -0.010 0.000 1.248 104 I HN 0.467 nan 8.210 nan 0.000 0.453 105 R N 0.425 120.939 120.500 0.023 0.000 2.726 105 R HA 0.236 4.578 4.340 0.003 0.000 0.272 105 R C -0.189 176.033 176.300 -0.129 0.000 1.097 105 R CA -0.234 55.856 56.100 -0.017 0.000 1.198 105 R CB 0.532 30.915 30.300 0.138 0.000 1.114 105 R HN 0.732 nan 8.270 nan 0.000 0.550 106 C N 3.018 122.130 119.300 -0.314 0.000 3.247 106 C HA 0.249 4.711 4.460 0.003 0.000 0.573 106 C C -0.794 173.906 174.990 -0.484 0.000 1.106 106 C CA -0.276 58.564 59.018 -0.297 0.000 1.209 106 C CB -2.375 25.241 27.740 -0.207 0.000 1.460 106 C HN 0.585 nan 8.230 nan 0.000 0.634 107 H N 1.789 120.859 119.070 -0.000 0.000 2.679 107 H HA 0.281 4.839 4.556 0.003 0.000 0.360 107 H C 0.927 176.228 175.328 -0.045 0.000 1.105 107 H CA -0.967 55.070 56.048 -0.018 0.000 1.196 107 H CB 1.092 30.846 29.762 -0.013 0.000 1.636 107 H HN 0.094 nan 8.280 nan 0.000 0.531 108 M N 0.934 120.556 119.600 0.036 0.000 2.108 108 M HA -0.167 4.315 4.480 0.003 0.000 0.261 108 M C 0.952 177.172 176.300 -0.133 0.000 1.066 108 M CA 1.364 56.598 55.300 -0.110 0.000 1.107 108 M CB -0.383 32.121 32.600 -0.160 0.000 1.356 108 M HN 0.741 nan 8.290 nan 0.000 0.406 109 D N 1.012 121.381 120.400 -0.052 0.000 2.177 109 D HA -0.203 4.439 4.640 0.003 0.000 0.189 109 D C 1.497 177.784 176.300 -0.022 0.000 1.002 109 D CA 1.737 55.709 54.000 -0.046 0.000 0.845 109 D CB -0.442 40.341 40.800 -0.029 0.000 0.960 109 D HN 0.314 nan 8.370 nan 0.000 0.447 110 D N 0.079 120.494 120.400 0.025 0.000 2.149 110 D HA -0.113 4.529 4.640 0.003 0.000 0.198 110 D C 1.947 178.271 176.300 0.040 0.000 0.990 110 D CA 1.426 55.446 54.000 0.033 0.000 0.839 110 D CB -0.473 40.363 40.800 0.060 0.000 0.948 110 D HN 0.223 nan 8.370 nan 0.000 0.460 111 A N 1.131 123.978 122.820 0.046 0.000 1.877 111 A HA -0.218 4.104 4.320 0.003 0.000 0.216 111 A C 2.159 179.882 177.584 0.230 0.000 1.186 111 A CA 1.411 53.531 52.037 0.139 0.000 0.620 111 A CB -0.432 18.674 19.000 0.177 0.000 0.822 111 A HN 0.107 nan 8.150 nan 0.000 0.443 112 R N -0.609 119.938 120.500 0.078 0.000 2.094 112 R HA -0.153 4.189 4.340 0.003 0.000 0.239 112 R C 2.092 178.471 176.300 0.131 0.000 1.137 112 R CA 1.735 57.919 56.100 0.140 0.000 0.943 112 R CB -1.046 29.236 30.300 -0.031 0.000 0.850 112 R HN 0.400 nan 8.270 nan 0.000 0.433 113 V N 1.321 121.274 119.914 0.065 0.000 2.252 113 V HA -0.325 3.797 4.120 0.003 0.000 0.249 113 V C 2.594 178.724 176.094 0.060 0.000 1.056 113 V CA 2.139 64.469 62.300 0.050 0.000 1.022 113 V CB -0.950 30.887 31.823 0.024 0.000 0.641 113 V HN 0.477 nan 8.190 nan 0.000 0.445 114 A N 0.484 123.344 122.820 0.066 0.000 1.883 114 A HA -0.187 4.135 4.320 0.003 0.000 0.217 114 A C 2.395 180.020 177.584 0.069 0.000 1.186 114 A CA 2.604 54.676 52.037 0.058 0.000 0.624 114 A CB -0.914 18.117 19.000 0.053 0.000 0.822 114 A HN 0.735 nan 8.150 nan 0.000 0.444 115 V N -2.343 117.634 119.914 0.105 0.000 2.594 115 V HA -0.161 3.961 4.120 0.003 0.000 0.253 115 V C 1.850 177.974 176.094 0.051 0.000 1.069 115 V CA 2.135 64.475 62.300 0.066 0.000 1.082 115 V CB -0.890 30.955 31.823 0.037 0.000 0.680 115 V HN 0.438 nan 8.190 nan 0.000 0.469 116 E N 1.794 122.036 120.200 0.069 0.000 2.204 116 E HA -0.122 4.230 4.350 0.003 0.000 0.194 116 E C 2.469 179.091 176.600 0.037 0.000 0.989 116 E CA 1.869 58.300 56.400 0.052 0.000 0.824 116 E CB -0.790 28.943 29.700 0.056 0.000 0.756 116 E HN 0.937 nan 8.360 nan 0.000 0.477 117 T N -2.685 111.891 114.554 0.037 0.000 2.951 117 T HA 0.095 4.447 4.350 0.003 0.000 0.268 117 T C 1.583 176.300 174.700 0.027 0.000 1.073 117 T CA 1.124 63.243 62.100 0.030 0.000 1.134 117 T CB -0.008 68.878 68.868 0.030 0.000 0.884 117 T HN 0.258 nan 8.240 nan 0.000 0.479 118 G N 0.937 109.753 108.800 0.026 0.000 2.148 118 G HA2 -0.161 3.801 3.960 0.003 0.000 0.203 118 G HA3 -0.161 3.801 3.960 0.003 0.000 0.203 118 G C 0.121 175.037 174.900 0.026 0.000 0.993 118 G CA -0.069 45.044 45.100 0.022 0.000 0.661 118 G HN 1.400 nan 8.290 nan 0.000 0.518 119 V N -2.014 117.920 119.914 0.033 0.000 3.096 119 V HA 0.461 4.583 4.120 0.003 0.000 0.306 119 V C 1.178 177.298 176.094 0.043 0.000 1.088 119 V CA 0.664 62.990 62.300 0.044 0.000 1.129 119 V CB 1.037 32.891 31.823 0.051 0.000 1.014 119 V HN 0.102 nan 8.190 nan 0.000 0.486 120 D N 2.233 122.670 120.400 0.060 0.000 2.249 120 D HA 0.215 4.857 4.640 0.003 0.000 0.205 120 D C 0.769 177.115 176.300 0.075 0.000 0.962 120 D CA 1.617 55.656 54.000 0.065 0.000 0.860 120 D CB 0.674 41.524 40.800 0.082 0.000 0.955 120 D HN 0.913 nan 8.370 nan 0.000 0.505 121 G N -0.217 108.633 108.800 0.083 0.000 2.696 121 G HA2 0.493 4.455 3.960 0.003 0.000 0.295 121 G HA3 0.493 4.455 3.960 0.003 0.000 0.295 121 G C -1.513 173.421 174.900 0.057 0.000 1.398 121 G CA -0.383 44.757 45.100 0.067 0.000 0.920 121 G HN -0.070 nan 8.290 nan 0.000 0.492 122 V N 1.095 121.037 119.914 0.046 0.000 2.531 122 V HA 0.410 4.532 4.120 0.003 0.000 0.301 122 V C -1.101 175.022 176.094 0.047 0.000 1.034 122 V CA -0.777 61.555 62.300 0.052 0.000 0.865 122 V CB 1.822 33.680 31.823 0.058 0.000 0.995 122 V HN 0.773 nan 8.190 nan 0.000 0.424 123 D N 3.362 123.794 120.400 0.054 0.000 2.249 123 D HA 0.382 5.024 4.640 0.003 0.000 0.246 123 D C -0.478 175.843 176.300 0.035 0.000 1.114 123 D CA -0.027 53.992 54.000 0.032 0.000 0.854 123 D CB 1.856 42.666 40.800 0.017 0.000 1.132 123 D HN 0.263 nan 8.370 nan 0.000 0.461 124 V N 4.792 124.714 119.914 0.013 0.000 2.385 124 V HA 0.251 4.373 4.120 0.003 0.000 0.269 124 V C 0.164 176.132 176.094 -0.211 0.000 1.043 124 V CA -0.666 61.620 62.300 -0.024 0.000 0.906 124 V CB 1.266 33.151 31.823 0.102 0.000 0.995 124 V HN 0.347 nan 8.190 nan 0.000 0.467 125 V N 6.901 126.709 119.914 -0.176 0.000 2.435 125 V HA 0.614 4.736 4.120 0.003 0.000 0.290 125 V C -0.159 175.782 176.094 -0.255 0.000 1.030 125 V CA -0.519 61.632 62.300 -0.248 0.000 0.881 125 V CB 1.463 33.205 31.823 -0.135 0.000 0.983 125 V HN 0.824 nan 8.190 nan 0.000 0.445 126 I N 1.656 122.022 120.570 -0.339 0.000 3.002 126 I HA 1.040 5.212 4.170 0.003 0.000 0.310 126 I C 0.186 176.205 176.117 -0.163 0.000 1.087 126 I CA -1.147 60.019 61.300 -0.223 0.000 1.017 126 I CB 2.093 39.979 38.000 -0.189 0.000 1.226 126 I HN 0.601 nan 8.210 nan 0.000 0.443 127 G N 0.482 109.226 108.800 -0.093 0.000 2.683 127 G HA2 0.515 4.477 3.960 0.003 0.000 0.299 127 G HA3 0.515 4.477 3.960 0.003 0.000 0.299 127 G C 0.037 174.912 174.900 -0.043 0.000 1.432 127 G CA 0.006 45.066 45.100 -0.066 0.000 0.978 127 G HN 0.927 nan 8.290 nan 0.000 0.513 128 T N -0.739 113.787 114.554 -0.047 0.000 3.040 128 T HA 0.240 4.593 4.350 0.003 0.000 0.252 128 T C 1.594 176.284 174.700 -0.017 0.000 1.064 128 T CA 0.727 62.810 62.100 -0.028 0.000 1.110 128 T CB -0.213 68.634 68.868 -0.036 0.000 0.921 128 T HN 1.155 nan 8.240 nan 0.000 0.480 142 T N -0.284 114.307 114.554 0.062 0.000 2.867 142 T HA -0.124 4.228 4.350 0.003 0.000 0.268 142 T C 1.601 176.349 174.700 0.080 0.000 1.057 142 T CA 2.065 64.196 62.100 0.052 0.000 1.136 142 T CB -0.344 68.553 68.868 0.049 0.000 0.874 142 T HN 0.414 nan 8.240 nan 0.000 0.466 143 Y N 1.462 121.757 120.300 -0.009 0.000 2.181 143 Y HA 0.006 4.558 4.550 0.003 0.000 0.288 143 Y C 1.903 177.801 175.900 -0.002 0.000 1.146 143 Y CA 1.096 59.194 58.100 -0.004 0.000 1.164 143 Y CB -0.399 38.062 38.460 0.001 0.000 0.982 143 Y HN 0.283 nan 8.280 nan 0.000 0.515 144 I N -0.102 120.457 120.570 -0.019 0.000 2.127 144 I HA -0.371 3.801 4.170 0.003 0.000 0.241 144 I C 2.953 178.994 176.117 -0.126 0.000 1.075 144 I CA 1.719 62.969 61.300 -0.083 0.000 1.334 144 I CB -1.270 36.743 38.000 0.022 0.000 1.040 144 I HN 0.309 nan 8.210 nan 0.000 0.405 145 I N 0.611 121.122 120.570 -0.097 0.000 2.185 145 I HA -0.355 3.817 4.170 0.003 0.000 0.246 145 I C 2.227 178.260 176.117 -0.140 0.000 1.088 145 I CA 2.767 63.992 61.300 -0.124 0.000 1.347 145 I CB -1.222 36.722 38.000 -0.094 0.000 1.041 145 I HN 0.211 nan 8.210 nan 0.000 0.415 146 D N -0.337 119.973 120.400 -0.150 0.000 2.097 146 D HA -0.136 4.506 4.640 0.003 0.000 0.197 146 D C 2.551 178.739 176.300 -0.185 0.000 0.984 146 D CA 1.987 55.898 54.000 -0.148 0.000 0.826 146 D CB -0.290 40.435 40.800 -0.124 0.000 0.973 146 D HN 0.593 nan 8.370 nan 0.000 0.460 147 S N 0.289 115.799 115.700 -0.317 0.000 2.359 147 S HA -0.192 4.280 4.470 0.003 0.000 0.224 147 S C 2.093 176.607 174.600 -0.143 0.000 1.035 147 S CA 1.883 59.911 58.200 -0.287 0.000 1.018 147 S CB -0.285 62.626 63.200 -0.481 0.000 0.876 147 S HN 0.220 nan 8.310 nan 0.000 0.448 148 A N 0.513 123.264 122.820 -0.114 0.000 1.940 148 A HA -0.055 4.267 4.320 0.003 0.000 0.219 148 A C 2.395 179.946 177.584 -0.055 0.000 1.176 148 A CA 2.271 54.290 52.037 -0.029 0.000 0.631 148 A CB -1.595 17.390 19.000 -0.026 0.000 0.814 148 A HN 0.633 nan 8.150 nan 0.000 0.446 149 T N -0.605 113.896 114.554 -0.089 0.000 2.746 149 T HA -0.149 4.203 4.350 0.003 0.000 0.267 149 T C 1.859 176.547 174.700 -0.020 0.000 1.039 149 T CA 1.438 63.498 62.100 -0.066 0.000 1.142 149 T CB -0.214 68.611 68.868 -0.071 0.000 0.866 149 T HN 0.656 nan 8.240 nan 0.000 0.444 150 E N 0.333 120.521 120.200 -0.021 0.000 2.077 150 E HA -0.119 4.233 4.350 0.003 0.000 0.193 150 E C 2.235 178.872 176.600 0.062 0.000 0.989 150 E CA 0.999 57.405 56.400 0.011 0.000 0.800 150 E CB -0.004 29.687 29.700 -0.015 0.000 0.746 150 E HN 0.270 nan 8.360 nan 0.000 0.452 151 V N 1.107 121.051 119.914 0.051 0.000 2.379 151 V HA -0.229 3.893 4.120 0.003 0.000 0.245 151 V C 2.329 178.515 176.094 0.154 0.000 1.044 151 V CA 1.295 63.658 62.300 0.106 0.000 1.036 151 V CB -0.321 31.538 31.823 0.062 0.000 0.664 151 V HN 0.290 nan 8.190 nan 0.000 0.453 152 I N 0.726 121.352 120.570 0.094 0.000 2.226 152 I HA -0.226 3.946 4.170 0.003 0.000 0.245 152 I C 2.306 178.461 176.117 0.063 0.000 1.100 152 I CA 1.486 62.831 61.300 0.074 0.000 1.374 152 I CB -0.434 37.580 38.000 0.023 0.000 1.057 152 I HN 0.365 nan 8.210 nan 0.000 0.413 153 N N 0.475 119.214 118.700 0.065 0.000 2.270 153 N HA -0.166 4.576 4.740 0.003 0.000 0.181 153 N C 1.731 177.285 175.510 0.075 0.000 1.016 153 N CA 1.039 54.120 53.050 0.051 0.000 0.870 153 N CB -0.460 38.052 38.487 0.041 0.000 0.979 153 N HN 0.279 nan 8.380 nan 0.000 0.431 154 F N 2.121 122.071 119.950 0.000 0.000 2.069 154 F HA -0.162 4.367 4.527 0.003 0.000 0.298 154 F C 2.105 177.910 175.800 0.009 0.000 1.113 154 F CA 1.074 59.077 58.000 0.005 0.000 1.214 154 F CB -0.488 38.516 39.000 0.008 0.000 0.978 154 F HN -0.231 nan 8.300 nan 0.000 0.474 155 V N 0.749 120.618 119.914 -0.074 0.000 2.295 155 V HA -0.320 3.802 4.120 0.003 0.000 0.246 155 V C 2.429 178.415 176.094 -0.180 0.000 1.049 155 V CA 2.366 64.567 62.300 -0.165 0.000 1.024 155 V CB -0.777 31.063 31.823 0.028 0.000 0.648 155 V HN 0.280 nan 8.190 nan 0.000 0.447 156 K N 0.793 121.139 120.400 -0.090 0.000 2.103 156 K HA -0.180 4.142 4.320 0.003 0.000 0.207 156 K C 2.358 178.896 176.600 -0.103 0.000 1.048 156 K CA 1.773 58.018 56.287 -0.069 0.000 0.930 156 K CB -0.382 32.099 32.500 -0.032 0.000 0.716 156 K HN 0.634 nan 8.250 nan 0.000 0.444 157 S N 0.530 116.145 115.700 -0.141 0.000 2.447 157 S HA -0.120 4.352 4.470 0.003 0.000 0.233 157 S C 1.967 176.451 174.600 -0.192 0.000 1.006 157 S CA 1.379 59.493 58.200 -0.143 0.000 0.957 157 S CB -0.245 62.885 63.200 -0.117 0.000 0.773 157 S HN 0.305 nan 8.310 nan 0.000 0.507 158 K N 0.837 121.065 120.400 -0.288 0.000 2.444 158 K HA 0.515 4.837 4.320 0.003 0.000 0.193 158 K C 1.437 177.955 176.600 -0.137 0.000 1.024 158 K CA 0.623 56.758 56.287 -0.252 0.000 1.077 158 K CB -1.522 30.755 32.500 -0.371 0.000 0.833 158 K HN 1.382 nan 8.250 nan 0.000 0.517 159 G N 0.176 108.913 108.800 -0.106 0.000 2.143 159 G HA2 -0.149 3.813 3.960 0.003 0.000 0.248 159 G HA3 -0.149 3.813 3.960 0.003 0.000 0.248 159 G C 0.016 174.890 174.900 -0.043 0.000 0.991 159 G CA 0.223 45.287 45.100 -0.060 0.000 0.689 159 G HN 0.383 nan 8.290 nan 0.000 0.522 160 I N 0.701 121.239 120.570 -0.053 0.000 2.460 160 I HA 0.369 4.541 4.170 0.003 0.000 0.298 160 I C 0.753 176.867 176.117 -0.006 0.000 0.989 160 I CA -1.421 59.865 61.300 -0.024 0.000 1.173 160 I CB 1.386 39.367 38.000 -0.032 0.000 1.338 160 I HN 0.162 nan 8.210 nan 0.000 0.456 161 E N 2.764 122.975 120.200 0.019 0.000 2.392 161 E HA 0.219 4.571 4.350 0.003 0.000 0.264 161 E C -0.795 175.818 176.600 0.021 0.000 1.024 161 E CA 0.045 56.460 56.400 0.026 0.000 0.903 161 E CB 1.554 31.284 29.700 0.051 0.000 0.963 161 E HN 0.298 nan 8.360 nan 0.000 0.432 162 V N 4.403 124.327 119.914 0.018 0.000 2.588 162 V HA 0.431 4.553 4.120 0.003 0.000 0.304 162 V C -1.080 175.034 176.094 0.033 0.000 1.042 162 V CA -0.570 61.750 62.300 0.033 0.000 0.877 162 V CB 1.385 33.235 31.823 0.045 0.000 0.996 162 V HN 0.614 nan 8.190 nan 0.000 0.425 163 R N 5.356 125.879 120.500 0.039 0.000 2.711 163 R HA 0.616 4.958 4.340 0.003 0.000 0.284 163 R C -1.604 174.775 176.300 0.131 0.000 0.968 163 R CA -0.543 55.581 56.100 0.040 0.000 0.924 163 R CB 2.502 32.775 30.300 -0.045 0.000 1.162 163 R HN 0.634 nan 8.270 nan 0.000 0.465 164 F N 0.757 120.706 119.950 -0.000 0.000 2.518 164 F HA 0.528 5.057 4.527 0.004 0.000 0.323 164 F C -1.038 174.821 175.800 0.098 0.000 1.129 164 F CA -0.147 57.878 58.000 0.041 0.000 0.920 164 F CB 1.953 40.989 39.000 0.061 0.000 1.160 164 F HN 0.445 nan 8.300 nan 0.000 0.440 165 S N 2.276 117.645 115.700 -0.551 0.000 2.595 165 S HA 0.698 5.170 4.470 0.003 0.000 0.281 165 S C -1.173 173.181 174.600 -0.410 0.000 1.117 165 S CA -0.878 57.159 58.200 -0.272 0.000 0.873 165 S CB 1.886 64.973 63.200 -0.189 0.000 1.108 165 S HN 0.720 nan 8.310 nan 0.000 0.477 166 S N 0.316 115.925 115.700 -0.151 0.000 2.532 166 S HA 0.647 5.119 4.470 0.003 0.000 0.301 166 S C -0.875 173.665 174.600 -0.100 0.000 1.083 166 S CA -0.818 57.284 58.200 -0.164 0.000 1.025 166 S CB 1.658 64.779 63.200 -0.131 0.000 1.056 166 S HN 0.747 nan 8.310 nan 0.000 0.494 167 E N 0.648 120.788 120.200 -0.099 0.000 2.216 167 E HA 0.268 4.620 4.350 0.003 0.000 0.279 167 E C -0.915 175.676 176.600 -0.015 0.000 0.997 167 E CA -0.225 56.139 56.400 -0.059 0.000 0.817 167 E CB 0.547 30.206 29.700 -0.069 0.000 1.096 167 E HN 0.742 nan 8.360 nan 0.000 0.393 168 D N 2.732 123.155 120.400 0.038 0.000 2.705 168 D HA -0.154 4.488 4.640 0.003 0.000 0.240 168 D C 0.021 176.366 176.300 0.075 0.000 1.137 168 D CA 1.110 55.161 54.000 0.084 0.000 0.677 168 D CB -1.162 39.666 40.800 0.047 0.000 1.049 168 D HN 0.398 nan 8.370 nan 0.000 0.427 169 S N -0.846 114.890 115.700 0.059 0.000 2.419 169 S HA -0.107 4.365 4.470 0.003 0.000 0.233 169 S C 1.495 175.962 174.600 -0.221 0.000 1.016 169 S CA 0.752 58.883 58.200 -0.114 0.000 0.974 169 S CB -0.151 62.908 63.200 -0.235 0.000 0.786 169 S HN 0.507 nan 8.310 nan 0.000 0.492 170 F N 0.956 120.956 119.950 0.084 0.000 2.765 170 F HA 0.265 4.794 4.527 0.004 0.000 0.302 170 F C 1.780 177.615 175.800 0.059 0.000 1.111 170 F CA 0.128 58.178 58.000 0.083 0.000 1.359 170 F CB 0.118 39.180 39.000 0.104 0.000 1.097 170 F HN -0.051 nan 8.300 nan 0.000 0.577 171 R N -0.955 119.638 120.500 0.156 0.000 2.629 171 R HA 0.272 4.614 4.340 0.003 0.000 0.408 171 R C -0.107 176.221 176.300 0.046 0.000 1.057 171 R CA -0.009 56.150 56.100 0.098 0.000 1.119 171 R CB 0.695 31.050 30.300 0.093 0.000 1.403 171 R HN -0.025 nan 8.270 nan 0.000 0.576 172 S N 0.782 116.493 115.700 0.019 0.000 2.608 172 S HA 0.101 4.573 4.470 0.003 0.000 0.291 172 S C -0.552 174.042 174.600 -0.010 0.000 1.146 172 S CA -0.730 57.465 58.200 -0.009 0.000 1.043 172 S CB 1.966 65.141 63.200 -0.041 0.000 1.037 172 S HN 0.181 nan 8.310 nan 0.000 0.520 173 D N 1.237 121.631 120.400 -0.011 0.000 2.434 173 D HA 0.027 4.670 4.640 0.003 0.000 0.252 173 D C 1.098 177.388 176.300 -0.016 0.000 1.185 173 D CA -0.317 53.679 54.000 -0.007 0.000 0.886 173 D CB 0.360 41.157 40.800 -0.006 0.000 1.148 173 D HN 0.206 nan 8.370 nan 0.000 0.483 174 L N 4.831 126.051 121.223 -0.006 0.000 2.012 174 L HA -0.160 4.182 4.340 0.003 0.000 0.210 174 L C 2.035 178.903 176.870 -0.004 0.000 1.073 174 L CA 1.466 56.303 54.840 -0.006 0.000 0.748 174 L CB -0.659 41.406 42.059 0.010 0.000 0.891 174 L HN 0.568 nan 8.230 nan 0.000 0.431 175 V N -0.341 119.572 119.914 -0.001 0.000 2.358 175 V HA -0.260 3.862 4.120 0.003 0.000 0.246 175 V C 2.247 178.334 176.094 -0.012 0.000 1.047 175 V CA 1.747 64.047 62.300 -0.001 0.000 1.035 175 V CB -0.655 31.169 31.823 0.003 0.000 0.658 175 V HN 0.413 nan 8.190 nan 0.000 0.452 176 D N -0.127 120.260 120.400 -0.022 0.000 2.097 176 D HA -0.139 4.503 4.640 0.003 0.000 0.195 176 D C 1.990 178.248 176.300 -0.071 0.000 0.989 176 D CA 1.021 54.999 54.000 -0.037 0.000 0.827 176 D CB -0.341 40.439 40.800 -0.032 0.000 0.966 176 D HN 0.293 nan 8.370 nan 0.000 0.456 177 L N 0.849 122.021 121.223 -0.085 0.000 1.990 177 L HA -0.156 4.187 4.340 0.003 0.000 0.213 177 L C 2.265 179.040 176.870 -0.160 0.000 1.072 177 L CA 1.534 56.274 54.840 -0.167 0.000 0.755 177 L CB -0.742 41.250 42.059 -0.112 0.000 0.889 177 L HN 0.033 nan 8.230 nan 0.000 0.432 178 L N -1.473 119.749 121.223 -0.001 0.000 2.093 178 L HA -0.177 4.165 4.340 0.003 0.000 0.208 178 L C 2.409 179.309 176.870 0.051 0.000 1.085 178 L CA 1.224 56.121 54.840 0.095 0.000 0.755 178 L CB -0.594 41.510 42.059 0.075 0.000 0.904 178 L HN 0.237 nan 8.230 nan 0.000 0.435 179 S N 0.042 115.740 115.700 -0.004 0.000 2.382 179 S HA -0.162 4.310 4.470 0.003 0.000 0.228 179 S C 1.842 176.414 174.600 -0.045 0.000 1.027 179 S CA 1.022 59.212 58.200 -0.017 0.000 0.991 179 S CB -0.271 62.914 63.200 -0.023 0.000 0.823 179 S HN 0.200 nan 8.310 nan 0.000 0.469 180 L N 0.724 121.891 121.223 -0.093 0.000 2.017 180 L HA -0.044 4.298 4.340 0.003 0.000 0.208 180 L C 1.947 178.731 176.870 -0.144 0.000 1.073 180 L CA 1.794 56.546 54.840 -0.147 0.000 0.745 180 L CB -0.937 41.011 42.059 -0.184 0.000 0.894 180 L HN 0.228 nan 8.230 nan 0.000 0.432 181 Y N 0.110 120.409 120.300 -0.002 0.000 2.207 181 Y HA -0.273 4.279 4.550 0.003 0.000 0.287 181 Y C 2.673 178.533 175.900 -0.066 0.000 1.156 181 Y CA 1.668 59.760 58.100 -0.014 0.000 1.182 181 Y CB -0.760 37.715 38.460 0.025 0.000 0.979 181 Y HN 0.240 nan 8.280 nan 0.000 0.521 182 K N 0.079 120.538 120.400 0.098 0.000 2.032 182 K HA -0.204 4.118 4.320 0.003 0.000 0.209 182 K C 2.343 178.928 176.600 -0.025 0.000 1.048 182 K CA 1.304 57.608 56.287 0.028 0.000 0.927 182 K CB -0.322 32.189 32.500 0.017 0.000 0.712 182 K HN 0.238 nan 8.250 nan 0.000 0.441 183 A N 0.825 123.608 122.820 -0.061 0.000 1.883 183 A HA -0.164 4.158 4.320 0.003 0.000 0.217 183 A C 2.257 179.753 177.584 -0.145 0.000 1.186 183 A CA 2.182 54.159 52.037 -0.100 0.000 0.624 183 A CB -0.993 17.935 19.000 -0.120 0.000 0.822 183 A HN 0.328 nan 8.150 nan 0.000 0.444 184 V N -1.615 118.163 119.914 -0.227 0.000 2.667 184 V HA -0.166 3.957 4.120 0.003 0.000 0.252 184 V C 1.940 177.949 176.094 -0.143 0.000 1.065 184 V CA 2.591 64.715 62.300 -0.294 0.000 1.083 184 V CB -0.983 30.443 31.823 -0.661 0.000 0.692 184 V HN 0.510 nan 8.190 nan 0.000 0.468 185 D N 1.621 121.978 120.400 -0.071 0.000 2.117 185 D HA -0.131 4.511 4.640 0.003 0.000 0.197 185 D C 2.213 178.490 176.300 -0.038 0.000 0.987 185 D CA 2.346 56.326 54.000 -0.034 0.000 0.829 185 D CB -0.158 40.638 40.800 -0.007 0.000 0.961 185 D HN 0.540 nan 8.370 nan 0.000 0.460 186 K N 0.299 120.672 120.400 -0.045 0.000 2.097 186 K HA -0.034 4.288 4.320 0.003 0.000 0.205 186 K C 2.239 178.813 176.600 -0.044 0.000 1.050 186 K CA 1.410 57.673 56.287 -0.039 0.000 0.938 186 K CB -1.082 31.395 32.500 -0.037 0.000 0.718 186 K HN 0.360 nan 8.250 nan 0.000 0.442 187 I N -0.511 120.021 120.570 -0.064 0.000 2.315 187 I HA 0.047 4.219 4.170 0.003 0.000 0.248 187 I C 1.193 177.284 176.117 -0.043 0.000 1.117 187 I CA 1.192 62.456 61.300 -0.060 0.000 1.404 187 I CB -0.162 37.785 38.000 -0.088 0.000 1.071 187 I HN 0.551 nan 8.210 nan 0.000 0.419 188 G N 1.413 110.187 108.800 -0.043 0.000 3.238 188 G HA2 0.082 4.044 3.960 0.003 0.000 0.684 188 G HA3 0.082 4.044 3.960 0.003 0.000 0.684 188 G C -0.630 174.258 174.900 -0.021 0.000 1.156 188 G CA -0.366 44.718 45.100 -0.026 0.000 1.048 188 G HN 0.372 nan 8.290 nan 0.000 0.462 189 V N -0.262 119.644 119.914 -0.013 0.000 3.126 189 V HA 0.769 4.891 4.120 0.003 0.000 0.314 189 V C 1.069 177.165 176.094 0.003 0.000 1.138 189 V CA -0.506 61.798 62.300 0.005 0.000 1.034 189 V CB 1.903 33.746 31.823 0.033 0.000 1.075 189 V HN 0.400 nan 8.190 nan 0.000 0.442 190 N N 0.054 118.755 118.700 0.001 0.000 2.207 190 N HA 0.183 4.926 4.740 0.003 0.000 0.182 190 N C 0.502 175.987 175.510 -0.041 0.000 1.020 190 N CA 1.001 54.044 53.050 -0.012 0.000 0.858 190 N CB -0.001 38.479 38.487 -0.011 0.000 0.991 190 N HN 0.619 nan 8.380 nan 0.000 0.427 191 R N -0.255 120.212 120.500 -0.055 0.000 2.707 191 R HA 0.460 4.802 4.340 0.003 0.000 0.272 191 R C -1.535 174.744 176.300 -0.035 0.000 1.011 191 R CA -0.801 55.242 56.100 -0.095 0.000 0.893 191 R CB 2.367 32.535 30.300 -0.221 0.000 1.233 191 R HN -0.096 nan 8.270 nan 0.000 0.464 192 V N -1.058 118.814 119.914 -0.070 0.000 2.769 192 V HA 0.941 5.063 4.120 0.003 0.000 0.312 192 V C -0.018 175.986 176.094 -0.150 0.000 1.058 192 V CA -0.683 61.582 62.300 -0.059 0.000 0.952 192 V CB 1.831 33.534 31.823 -0.199 0.000 1.019 192 V HN 0.817 nan 8.190 nan 0.000 0.445 193 G N 3.309 112.054 108.800 -0.092 0.000 2.513 193 G HA2 0.682 4.644 3.960 0.003 0.000 0.317 193 G HA3 0.682 4.644 3.960 0.003 0.000 0.317 193 G C -1.032 173.828 174.900 -0.068 0.000 1.277 193 G CA -0.697 44.341 45.100 -0.104 0.000 0.955 193 G HN 0.603 nan 8.290 nan 0.000 0.484 194 I N 1.582 122.094 120.570 -0.097 0.000 2.354 194 I HA 0.559 4.731 4.170 0.003 0.000 0.292 194 I C 0.212 176.301 176.117 -0.048 0.000 0.989 194 I CA -0.878 60.393 61.300 -0.049 0.000 1.188 194 I CB 1.429 39.399 38.000 -0.049 0.000 1.342 194 I HN 0.539 nan 8.210 nan 0.000 0.457 195 A N 4.762 127.598 122.820 0.027 0.000 2.332 195 A HA 0.399 4.721 4.320 0.003 0.000 0.300 195 A C -0.507 177.242 177.584 0.274 0.000 1.153 195 A CA -0.600 51.490 52.037 0.088 0.000 0.764 195 A CB 0.713 19.714 19.000 0.001 0.000 1.174 195 A HN 0.630 nan 8.150 nan 0.000 0.467 196 D N 2.917 123.542 120.400 0.374 0.000 2.483 196 D HA 0.228 4.870 4.640 0.003 0.000 0.220 196 D C 1.052 177.570 176.300 0.364 0.000 1.173 196 D CA 0.397 54.667 54.000 0.451 0.000 0.964 196 D CB 0.343 41.379 40.800 0.393 0.000 1.046 196 D HN 0.395 nan 8.370 nan 0.000 0.517 197 T N 1.359 116.061 114.554 0.247 0.000 2.904 197 T HA -0.092 4.261 4.350 0.003 0.000 0.267 197 T C 1.734 176.373 174.700 -0.101 0.000 1.059 197 T CA 0.446 62.600 62.100 0.090 0.000 1.137 197 T CB 0.228 69.106 68.868 0.016 0.000 0.879 197 T HN 0.301 nan 8.240 nan 0.000 0.467 198 V N 0.337 120.266 119.914 0.025 0.000 3.174 198 V HA 0.386 4.508 4.120 0.003 0.000 0.254 198 V C 1.455 177.571 176.094 0.036 0.000 1.120 198 V CA 1.212 63.511 62.300 -0.002 0.000 1.114 198 V CB -0.404 31.438 31.823 0.031 0.000 0.756 198 V HN 0.672 nan 8.190 nan 0.000 0.467 199 G N -0.082 108.778 108.800 0.100 0.000 2.204 199 G HA2 -0.278 3.684 3.960 0.003 0.000 0.244 199 G HA3 -0.278 3.684 3.960 0.003 0.000 0.244 199 G C 0.613 175.530 174.900 0.029 0.000 1.062 199 G CA 0.543 45.703 45.100 0.099 0.000 0.798 199 G HN 1.194 nan 8.290 nan 0.000 0.496 200 C N -1.697 117.606 119.300 0.005 0.000 3.230 200 C HA 0.801 5.263 4.460 0.003 0.000 0.300 200 C C 1.692 176.627 174.990 -0.092 0.000 1.292 200 C CA 0.356 59.361 59.018 -0.021 0.000 1.707 200 C CB -0.555 27.196 27.740 0.018 0.000 2.181 200 C HN 1.716 nan 8.230 nan 0.000 0.655 201 A N 2.446 125.135 122.820 -0.220 0.000 2.445 201 A HA 0.526 4.848 4.320 0.003 0.000 0.242 201 A C 0.593 178.003 177.584 -0.290 0.000 1.075 201 A CA 0.962 52.743 52.037 -0.427 0.000 0.777 201 A CB -0.018 18.308 19.000 -1.123 0.000 1.013 201 A HN 0.874 nan 8.150 nan 0.000 0.493 202 T N -0.225 114.197 114.554 -0.219 0.000 2.918 202 T HA 0.590 4.942 4.350 0.003 0.000 0.286 202 T C -2.235 172.378 174.700 -0.145 0.000 1.026 202 T CA -1.854 60.158 62.100 -0.148 0.000 1.031 202 T CB 1.613 70.436 68.868 -0.075 0.000 1.046 202 T HN 0.254 nan 8.240 nan 0.000 0.479 203 P HA -0.067 nan 4.420 nan 0.000 0.216 203 P C 1.451 178.750 177.300 -0.001 0.000 1.153 203 P CA 1.145 64.186 63.100 -0.097 0.000 0.858 203 P CB 0.113 31.765 31.700 -0.081 0.000 0.789 204 R N -0.698 119.811 120.500 0.015 0.000 2.119 204 R HA -0.075 4.267 4.340 0.003 0.000 0.222 204 R C 2.523 178.905 176.300 0.136 0.000 1.088 204 R CA 0.903 57.049 56.100 0.077 0.000 0.984 204 R CB -0.558 29.763 30.300 0.035 0.000 0.884 204 R HN 0.309 nan 8.270 nan 0.000 0.447 205 Q N 0.993 120.849 119.800 0.093 0.000 2.050 205 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 205 Q C 1.941 178.083 176.000 0.236 0.000 0.980 205 Q CA 1.744 57.633 55.803 0.143 0.000 0.840 205 Q CB 0.058 28.854 28.738 0.097 0.000 0.898 205 Q HN 0.153 nan 8.270 nan 0.000 0.424 206 V N 0.582 120.593 119.914 0.162 0.000 2.255 206 V HA -0.292 3.830 4.120 0.003 0.000 0.247 206 V C 2.153 178.392 176.094 0.241 0.000 1.051 206 V CA 2.202 64.659 62.300 0.261 0.000 1.018 206 V CB -1.021 30.816 31.823 0.022 0.000 0.641 206 V HN 0.509 nan 8.190 nan 0.000 0.445 207 Y N 1.318 121.662 120.300 0.073 0.000 2.114 207 Y HA -0.325 4.227 4.550 0.003 0.000 0.282 207 Y C 2.377 178.321 175.900 0.073 0.000 1.165 207 Y CA 2.361 60.494 58.100 0.055 0.000 1.148 207 Y CB -0.427 38.049 38.460 0.027 0.000 0.972 207 Y HN 0.376 nan 8.280 nan 0.000 0.504 208 D N -0.420 120.065 120.400 0.142 0.000 2.117 208 D HA -0.173 4.469 4.640 0.003 0.000 0.198 208 D C 2.077 178.385 176.300 0.012 0.000 0.982 208 D CA 1.200 55.239 54.000 0.065 0.000 0.828 208 D CB -0.371 40.513 40.800 0.140 0.000 0.967 208 D HN 0.367 nan 8.370 nan 0.000 0.464 209 L N 0.314 121.589 121.223 0.086 0.000 2.056 209 L HA -0.085 4.257 4.340 0.003 0.000 0.207 209 L C 1.986 178.854 176.870 -0.003 0.000 1.078 209 L CA 1.347 56.222 54.840 0.058 0.000 0.749 209 L CB -0.513 41.607 42.059 0.101 0.000 0.901 209 L HN 0.091 nan 8.230 nan 0.000 0.433 210 I N -0.641 119.926 120.570 -0.004 0.000 2.252 210 I HA -0.203 3.969 4.170 0.003 0.000 0.245 210 I C 2.670 178.711 176.117 -0.126 0.000 1.102 210 I CA 1.011 62.282 61.300 -0.049 0.000 1.385 210 I CB -1.268 36.730 38.000 -0.004 0.000 1.064 210 I HN 0.297 nan 8.210 nan 0.000 0.414 211 R N 1.077 121.439 120.500 -0.231 0.000 2.091 211 R HA -0.147 4.195 4.340 0.003 0.000 0.238 211 R C 2.325 178.552 176.300 -0.122 0.000 1.136 211 R CA 2.207 58.155 56.100 -0.252 0.000 0.959 211 R CB -0.882 29.154 30.300 -0.440 0.000 0.856 211 R HN 0.300 nan 8.270 nan 0.000 0.437 212 T N 1.030 115.534 114.554 -0.083 0.000 2.777 212 T HA -0.121 4.231 4.350 0.003 0.000 0.266 212 T C 1.558 176.238 174.700 -0.033 0.000 1.040 212 T CA 1.232 63.309 62.100 -0.038 0.000 1.141 212 T CB -0.333 68.528 68.868 -0.011 0.000 0.868 212 T HN 0.122 nan 8.240 nan 0.000 0.444 213 L N 1.634 122.828 121.223 -0.048 0.000 2.042 213 L HA -0.019 4.323 4.340 0.003 0.000 0.210 213 L C 2.425 179.255 176.870 -0.068 0.000 1.076 213 L CA 1.733 56.532 54.840 -0.067 0.000 0.749 213 L CB -0.590 41.390 42.059 -0.132 0.000 0.893 213 L HN 0.018 nan 8.230 nan 0.000 0.432 214 R N -0.185 120.275 120.500 -0.067 0.000 2.120 214 R HA -0.063 4.279 4.340 0.003 0.000 0.234 214 R C 2.071 178.354 176.300 -0.027 0.000 1.123 214 R CA 1.543 57.614 56.100 -0.049 0.000 0.975 214 R CB -1.093 29.175 30.300 -0.054 0.000 0.866 214 R HN 0.454 nan 8.270 nan 0.000 0.446 215 G N -1.280 107.504 108.800 -0.026 0.000 2.551 215 G HA2 -0.053 3.909 3.960 0.003 0.000 0.216 215 G HA3 -0.053 3.909 3.960 0.003 0.000 0.216 215 G C 1.164 176.061 174.900 -0.005 0.000 1.137 215 G CA 0.555 45.649 45.100 -0.011 0.000 0.798 215 G HN 0.232 nan 8.290 nan 0.000 0.536 216 V N 0.280 120.191 119.914 -0.006 0.000 2.500 216 V HA 0.088 4.210 4.120 0.003 0.000 0.243 216 V C 1.326 177.423 176.094 0.004 0.000 1.039 216 V CA 1.165 63.468 62.300 0.007 0.000 1.053 216 V CB 0.421 32.259 31.823 0.025 0.000 0.695 216 V HN 0.283 nan 8.190 nan 0.000 0.463 217 V N -1.583 118.325 119.914 -0.009 0.000 2.994 217 V HA 0.666 4.788 4.120 0.003 0.000 0.318 217 V C 0.724 176.812 176.094 -0.011 0.000 1.085 217 V CA 0.279 62.572 62.300 -0.012 0.000 0.998 217 V CB 1.660 33.465 31.823 -0.031 0.000 1.063 217 V HN 0.240 nan 8.190 nan 0.000 0.447 218 S N -0.382 115.314 115.700 -0.006 0.000 2.559 218 S HA 0.209 4.681 4.470 0.003 0.000 0.226 218 S C 0.727 175.329 174.600 0.003 0.000 1.000 218 S CA 0.199 58.400 58.200 0.002 0.000 0.948 218 S CB -0.783 62.419 63.200 0.004 0.000 0.870 218 S HN 1.412 nan 8.310 nan 0.000 0.497 219 C N 0.462 119.758 119.300 -0.007 0.000 2.548 219 C HA 0.727 5.189 4.460 0.003 0.000 0.412 219 C C 0.138 175.125 174.990 -0.005 0.000 1.588 219 C CA -1.013 58.003 59.018 -0.004 0.000 1.861 219 C CB -0.010 27.723 27.740 -0.012 0.000 1.983 219 C HN 0.254 nan 8.230 nan 0.000 0.497 220 D N 0.037 120.437 120.400 0.000 0.000 2.358 220 D HA 0.570 5.212 4.640 0.003 0.000 0.244 220 D C -0.502 175.778 176.300 -0.033 0.000 1.163 220 D CA 0.178 54.190 54.000 0.021 0.000 0.945 220 D CB 0.605 41.438 40.800 0.056 0.000 1.152 220 D HN 0.549 nan 8.370 nan 0.000 0.451 221 I N 0.844 121.417 120.570 0.005 0.000 2.478 221 I HA 0.169 4.341 4.170 0.003 0.000 0.287 221 I C -0.030 176.088 176.117 0.001 0.000 1.042 221 I CA -0.699 60.572 61.300 -0.047 0.000 1.067 221 I CB 1.850 39.819 38.000 -0.053 0.000 1.233 221 I HN 0.302 nan 8.210 nan 0.000 0.431 222 E N 5.837 125.994 120.200 -0.072 0.000 2.202 222 E HA 0.704 5.056 4.350 0.003 0.000 0.272 222 E C -1.569 174.989 176.600 -0.070 0.000 0.951 222 E CA -0.570 55.808 56.400 -0.037 0.000 0.813 222 E CB 2.234 31.867 29.700 -0.112 0.000 1.151 222 E HN 0.507 nan 8.360 nan 0.000 0.398 223 C N 1.705 120.962 119.300 -0.072 0.000 2.626 223 C HA 0.518 4.980 4.460 0.003 0.000 0.310 223 C C -1.087 173.682 174.990 -0.368 0.000 1.191 223 C CA -0.629 58.230 59.018 -0.266 0.000 1.517 223 C CB 0.840 28.446 27.740 -0.224 0.000 2.102 223 C HN 0.940 nan 8.230 nan 0.000 0.479 224 H N 1.134 119.777 119.070 -0.710 0.000 2.823 224 H HA 0.684 5.242 4.556 0.003 0.000 0.332 224 H C -1.704 173.276 175.328 -0.580 0.000 0.980 224 H CA -0.262 55.497 56.048 -0.482 0.000 1.286 224 H CB 0.519 30.143 29.762 -0.231 0.000 1.541 224 H HN 0.495 nan 8.280 nan 0.000 0.521 225 F N 3.922 123.705 119.950 -0.279 0.000 2.507 225 F HA 0.282 4.811 4.527 0.003 0.000 0.328 225 F C 0.187 175.845 175.800 -0.236 0.000 1.136 225 F CA -0.719 57.199 58.000 -0.137 0.000 0.930 225 F CB 1.110 40.048 39.000 -0.104 0.000 1.166 225 F HN 0.547 nan 8.300 nan 0.000 0.436 226 H N 1.513 120.649 119.070 0.111 0.000 2.562 226 H HA 0.105 4.663 4.556 0.003 0.000 0.352 226 H C 0.163 175.514 175.328 0.039 0.000 1.125 226 H CA 0.279 56.360 56.048 0.055 0.000 1.379 226 H CB 1.438 31.248 29.762 0.080 0.000 1.464 226 H HN 0.498 nan 8.280 nan 0.000 0.563 227 N N 1.369 120.130 118.700 0.101 0.000 2.279 227 N HA -0.025 4.717 4.740 0.003 0.000 0.226 227 N C 0.231 175.774 175.510 0.055 0.000 1.126 227 N CA -0.073 53.004 53.050 0.045 0.000 0.846 227 N CB 0.140 38.630 38.487 0.005 0.000 1.050 227 N HN 0.517 nan 8.380 nan 0.000 0.502 228 D N -1.443 119.007 120.400 0.083 0.000 2.190 228 D HA -0.155 4.487 4.640 0.003 0.000 0.200 228 D C 1.173 177.490 176.300 0.027 0.000 0.992 228 D CA 1.720 55.755 54.000 0.058 0.000 0.854 228 D CB 0.089 40.923 40.800 0.056 0.000 0.936 228 D HN 0.426 nan 8.370 nan 0.000 0.462 229 T N -4.489 110.072 114.554 0.012 0.000 3.132 229 T HA 0.466 4.818 4.350 0.003 0.000 0.274 229 T C 1.439 176.128 174.700 -0.019 0.000 1.011 229 T CA 0.029 62.126 62.100 -0.006 0.000 0.899 229 T CB 0.790 69.648 68.868 -0.016 0.000 1.089 229 T HN 0.197 nan 8.240 nan 0.000 0.543 230 G N 2.081 110.872 108.800 -0.015 0.000 2.136 230 G HA2 -0.227 3.735 3.960 0.003 0.000 0.242 230 G HA3 -0.227 3.735 3.960 0.003 0.000 0.242 230 G C 0.665 175.534 174.900 -0.053 0.000 0.989 230 G CA 0.308 45.394 45.100 -0.024 0.000 0.682 230 G HN 0.445 nan 8.290 nan 0.000 0.522 231 M N -0.240 119.316 119.600 -0.074 0.000 2.333 231 M HA 0.411 4.893 4.480 0.003 0.000 0.257 231 M C 2.388 178.584 176.300 -0.174 0.000 1.078 231 M CA 0.762 55.985 55.300 -0.129 0.000 1.005 231 M CB -0.077 32.428 32.600 -0.157 0.000 1.444 231 M HN 0.484 nan 8.290 nan 0.000 0.496 232 A N 1.127 123.878 122.820 -0.114 0.000 1.972 232 A HA -0.079 4.243 4.320 0.003 0.000 0.219 232 A C 2.113 179.622 177.584 -0.124 0.000 1.169 232 A CA 1.361 53.341 52.037 -0.094 0.000 0.635 232 A CB -0.545 18.433 19.000 -0.036 0.000 0.810 232 A HN 0.446 nan 8.150 nan 0.000 0.446 233 I N -0.599 119.888 120.570 -0.139 0.000 2.333 233 I HA -0.117 4.055 4.170 0.003 0.000 0.246 233 I C 2.883 178.924 176.117 -0.127 0.000 1.106 233 I CA 0.841 62.055 61.300 -0.142 0.000 1.411 233 I CB -0.337 37.532 38.000 -0.218 0.000 1.082 233 I HN 0.284 nan 8.210 nan 0.000 0.420 234 A N 1.350 124.079 122.820 -0.153 0.000 1.877 234 A HA -0.207 4.115 4.320 0.003 0.000 0.216 234 A C 2.084 179.569 177.584 -0.166 0.000 1.186 234 A CA 1.962 53.922 52.037 -0.128 0.000 0.620 234 A CB -0.709 18.210 19.000 -0.136 0.000 0.822 234 A HN 0.389 nan 8.150 nan 0.000 0.443 235 N N 0.627 119.101 118.700 -0.377 0.000 2.104 235 N HA -0.131 4.611 4.740 0.003 0.000 0.190 235 N C 1.856 176.965 175.510 -0.667 0.000 1.024 235 N CA 1.662 54.261 53.050 -0.751 0.000 0.853 235 N CB -0.664 36.954 38.487 -1.447 0.000 1.008 235 N HN 0.481 nan 8.380 nan 0.000 0.424 236 A N 0.159 122.773 122.820 -0.343 0.000 1.902 236 A HA -0.197 4.125 4.320 0.003 0.000 0.217 236 A C 2.195 179.779 177.584 -0.001 0.000 1.181 236 A CA 1.222 53.292 52.037 0.055 0.000 0.623 236 A CB -1.022 18.033 19.000 0.091 0.000 0.818 236 A HN 0.402 nan 8.150 nan 0.000 0.443 237 Y N 0.103 120.323 120.300 -0.133 0.000 2.145 237 Y HA -0.277 4.275 4.550 0.003 0.000 0.286 237 Y C 2.672 178.538 175.900 -0.055 0.000 1.145 237 Y CA 1.706 59.739 58.100 -0.113 0.000 1.148 237 Y CB -0.678 37.717 38.460 -0.108 0.000 0.981 237 Y HN 0.393 nan 8.280 nan 0.000 0.507 238 C N 0.127 119.451 119.300 0.040 0.000 2.429 238 C HA -0.128 4.334 4.460 0.003 0.000 0.277 238 C C 3.030 178.080 174.990 0.100 0.000 1.262 238 C CA 0.971 60.036 59.018 0.078 0.000 1.733 238 C CB -1.789 26.016 27.740 0.108 0.000 2.010 238 C HN 0.732 nan 8.230 nan 0.000 0.483 239 A N 0.775 123.632 122.820 0.060 0.000 1.892 239 A HA -0.174 4.148 4.320 0.003 0.000 0.218 239 A C 2.110 179.699 177.584 0.008 0.000 1.188 239 A CA 1.765 53.867 52.037 0.110 0.000 0.631 239 A CB -0.717 18.459 19.000 0.294 0.000 0.822 239 A HN 0.621 nan 8.150 nan 0.000 0.447 240 L N -0.791 120.373 121.223 -0.099 0.000 2.046 240 L HA -0.229 4.113 4.340 0.003 0.000 0.208 240 L C 2.616 179.390 176.870 -0.160 0.000 1.077 240 L CA 1.737 56.469 54.840 -0.180 0.000 0.747 240 L CB -0.736 41.103 42.059 -0.367 0.000 0.896 240 L HN 0.486 nan 8.230 nan 0.000 0.432 241 E N 0.224 120.309 120.200 -0.190 0.000 2.118 241 E HA -0.230 4.122 4.350 0.003 0.000 0.195 241 E C 2.051 178.718 176.600 0.112 0.000 0.992 241 E CA 1.263 57.634 56.400 -0.047 0.000 0.804 241 E CB -0.159 29.549 29.700 0.013 0.000 0.741 241 E HN 0.521 nan 8.360 nan 0.000 0.458 242 A N -0.188 122.666 122.820 0.058 0.000 2.238 242 A HA 0.266 4.588 4.320 0.003 0.000 0.208 242 A C 1.634 179.154 177.584 -0.107 0.000 1.177 242 A CA 0.883 52.813 52.037 -0.178 0.000 0.804 242 A CB 0.070 18.803 19.000 -0.445 0.000 0.823 242 A HN 0.353 nan 8.150 nan 0.000 0.482 243 G N -2.245 106.526 108.800 -0.049 0.000 2.192 243 G HA2 0.171 4.133 3.960 0.003 0.000 0.193 243 G HA3 0.171 4.133 3.960 0.003 0.000 0.193 243 G C 0.435 175.330 174.900 -0.008 0.000 0.999 243 G CA 0.037 45.119 45.100 -0.031 0.000 0.659 243 G HN 1.480 nan 8.290 nan 0.000 0.503 244 A N 0.411 123.231 122.820 0.000 0.000 2.483 244 A HA 0.603 4.925 4.320 0.003 0.000 0.238 244 A C 1.556 179.182 177.584 0.071 0.000 1.070 244 A CA 1.770 53.830 52.037 0.039 0.000 0.770 244 A CB 0.283 19.318 19.000 0.059 0.000 1.008 244 A HN 1.445 nan 8.150 nan 0.000 0.497 245 T N -1.283 113.360 114.554 0.147 0.000 2.971 245 T HA 0.303 4.655 4.350 0.003 0.000 0.252 245 T C 0.168 174.941 174.700 0.122 0.000 1.022 245 T CA 0.576 62.779 62.100 0.173 0.000 0.980 245 T CB -0.117 68.903 68.868 0.253 0.000 1.044 245 T HN 0.699 nan 8.240 nan 0.000 0.501 246 H N 0.290 119.428 119.070 0.113 0.000 2.759 246 H HA 0.652 5.210 4.556 0.003 0.000 0.354 246 H C -1.182 174.203 175.328 0.096 0.000 1.074 246 H CA -1.056 55.066 56.048 0.123 0.000 1.226 246 H CB 1.371 31.127 29.762 -0.010 0.000 1.648 246 H HN 0.090 nan 8.280 nan 0.000 0.529 247 I N 2.304 123.024 120.570 0.249 0.000 2.498 247 I HA 0.193 4.365 4.170 0.003 0.000 0.290 247 I C -0.373 175.830 176.117 0.142 0.000 1.032 247 I CA -0.823 60.571 61.300 0.157 0.000 1.073 247 I CB 1.706 39.783 38.000 0.128 0.000 1.251 247 I HN 0.588 nan 8.210 nan 0.000 0.426 248 D N 4.180 124.622 120.400 0.069 0.000 2.351 248 D HA 0.444 5.086 4.640 0.003 0.000 0.251 248 D C 0.559 176.857 176.300 -0.002 0.000 1.137 248 D CA 0.416 54.450 54.000 0.057 0.000 0.879 248 D CB 1.192 42.046 40.800 0.091 0.000 1.181 248 D HN 0.676 nan 8.370 nan 0.000 0.448 249 T N -1.632 112.935 114.554 0.020 0.000 2.864 249 T HA 0.777 5.129 4.350 0.003 0.000 0.289 249 T C -0.501 174.182 174.700 -0.028 0.000 1.082 249 T CA -0.907 61.181 62.100 -0.021 0.000 1.009 249 T CB 1.884 70.753 68.868 0.002 0.000 1.234 249 T HN 0.134 nan 8.240 nan 0.000 0.526 250 S N -0.389 115.276 115.700 -0.057 0.000 2.536 250 S HA 0.560 5.032 4.470 0.003 0.000 0.271 250 S C -0.920 173.630 174.600 -0.085 0.000 1.134 250 S CA -0.915 57.252 58.200 -0.056 0.000 0.897 250 S CB 0.698 63.861 63.200 -0.063 0.000 1.094 250 S HN 0.757 nan 8.310 nan 0.000 0.473 251 I N 4.524 125.039 120.570 -0.091 0.000 2.598 251 I HA 0.149 4.321 4.170 0.003 0.000 0.284 251 I C 0.749 176.789 176.117 -0.128 0.000 1.140 251 I CA 0.310 61.537 61.300 -0.121 0.000 1.420 251 I CB 0.197 38.120 38.000 -0.129 0.000 1.387 251 I HN 0.840 nan 8.210 nan 0.000 0.553 252 L N 6.058 127.210 121.223 -0.119 0.000 4.555 252 L HA -0.315 4.027 4.340 0.003 0.000 0.431 252 L C 1.341 178.138 176.870 -0.122 0.000 1.136 252 L CA 0.660 55.431 54.840 -0.116 0.000 0.972 252 L CB -2.113 39.858 42.059 -0.147 0.000 1.999 252 L HN 1.120 nan 8.230 nan 0.000 0.900 253 G N 0.309 109.042 108.800 -0.112 0.000 2.166 253 G HA2 -0.341 3.621 3.960 0.003 0.000 0.260 253 G HA3 -0.341 3.621 3.960 0.003 0.000 0.260 253 G C 0.401 175.227 174.900 -0.123 0.000 0.986 253 G CA 0.487 45.523 45.100 -0.107 0.000 0.683 253 G HN 0.889 nan 8.290 nan 0.000 0.527 254 I N -1.399 119.053 120.570 -0.195 0.000 2.775 254 I HA 0.546 4.718 4.170 0.003 0.000 0.290 254 I C 0.882 176.980 176.117 -0.032 0.000 1.203 254 I CA 0.540 61.672 61.300 -0.280 0.000 1.433 254 I CB 0.748 38.352 38.000 -0.661 0.000 1.354 254 I HN 0.686 nan 8.210 nan 0.000 0.579 255 G N 4.021 112.914 108.800 0.154 0.000 2.348 255 G HA2 0.264 4.226 3.960 0.003 0.000 0.296 255 G HA3 0.264 4.226 3.960 0.003 0.000 0.296 255 G C -1.407 173.654 174.900 0.268 0.000 1.258 255 G CA -0.790 44.429 45.100 0.199 0.000 0.868 255 G HN 0.890 nan 8.290 nan 0.000 0.488 256 E N 0.761 121.117 120.200 0.259 0.000 2.452 256 E HA 0.412 4.764 4.350 0.003 0.000 0.261 256 E C 1.272 177.993 176.600 0.201 0.000 0.987 256 E CA 0.752 57.270 56.400 0.196 0.000 0.926 256 E CB 0.188 29.989 29.700 0.168 0.000 0.934 256 E HN 0.726 nan 8.360 nan 0.000 0.452 257 R N 2.106 122.672 120.500 0.111 0.000 3.853 257 R HA -0.335 4.007 4.340 0.003 0.000 0.440 257 R C 0.889 177.280 176.300 0.152 0.000 0.241 257 R CA 1.703 57.862 56.100 0.099 0.000 1.395 257 R CB -1.552 28.795 30.300 0.078 0.000 0.984 257 R HN 0.853 nan 8.270 nan 0.000 0.570 258 N N 2.334 121.119 118.700 0.142 0.000 2.370 258 N HA 0.112 4.854 4.740 0.003 0.000 0.198 258 N C 0.770 176.352 175.510 0.120 0.000 1.156 258 N CA 1.273 54.404 53.050 0.135 0.000 0.839 258 N CB 0.601 39.141 38.487 0.089 0.000 0.989 258 N HN 0.883 nan 8.380 nan 0.000 0.468 259 G N 0.422 109.318 108.800 0.160 0.000 2.568 259 G HA2 -0.180 3.783 3.960 0.003 0.000 0.222 259 G HA3 -0.180 3.783 3.960 0.003 0.000 0.222 259 G C -0.352 174.487 174.900 -0.102 0.000 1.321 259 G CA -0.002 45.136 45.100 0.063 0.000 0.893 259 G HN 0.724 nan 8.290 nan 0.000 0.569 260 I N -3.815 116.627 120.570 -0.213 0.000 3.516 260 I HA 0.799 4.971 4.170 0.003 0.000 0.297 260 I C 0.616 176.625 176.117 -0.180 0.000 1.139 260 I CA -0.599 60.504 61.300 -0.330 0.000 1.020 260 I CB 1.187 38.843 38.000 -0.573 0.000 1.341 260 I HN 0.646 nan 8.210 nan 0.000 0.490 261 T N 3.281 117.739 114.554 -0.160 0.000 2.750 261 T HA 0.114 4.466 4.350 0.003 0.000 0.277 261 T C -2.384 172.252 174.700 -0.106 0.000 0.996 261 T CA -0.051 61.989 62.100 -0.100 0.000 1.195 261 T CB -0.761 68.081 68.868 -0.044 0.000 0.963 261 T HN 0.388 nan 8.240 nan 0.000 0.516 262 P HA 0.109 nan 4.420 nan 0.000 0.271 262 P C 0.932 178.171 177.300 -0.101 0.000 1.216 262 P CA -0.581 62.459 63.100 -0.100 0.000 0.771 262 P CB 0.562 32.216 31.700 -0.076 0.000 0.864 263 L N 4.835 126.003 121.223 -0.092 0.000 1.970 263 L HA -0.123 4.219 4.340 0.003 0.000 0.212 263 L C 2.243 179.063 176.870 -0.085 0.000 1.071 263 L CA 2.811 57.597 54.840 -0.090 0.000 0.751 263 L CB -1.694 40.281 42.059 -0.140 0.000 0.889 263 L HN 0.503 nan 8.230 nan 0.000 0.432 264 G N -1.222 107.525 108.800 -0.090 0.000 2.440 264 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 264 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 264 G C 1.600 176.456 174.900 -0.072 0.000 1.154 264 G CA 1.020 46.093 45.100 -0.045 0.000 0.767 264 G HN 0.714 nan 8.290 nan 0.000 0.552 265 A N 0.389 123.105 122.820 -0.174 0.000 1.902 265 A HA 0.030 4.352 4.320 0.003 0.000 0.217 265 A C 2.372 179.779 177.584 -0.294 0.000 1.181 265 A CA 1.736 53.492 52.037 -0.468 0.000 0.623 265 A CB -0.467 18.023 19.000 -0.850 0.000 0.818 265 A HN 0.457 nan 8.150 nan 0.000 0.443 266 L N -0.297 120.831 121.223 -0.158 0.000 2.046 266 L HA -0.091 4.252 4.340 0.003 0.000 0.208 266 L C 2.258 179.159 176.870 0.052 0.000 1.077 266 L CA 1.606 56.418 54.840 -0.048 0.000 0.747 266 L CB -0.373 41.688 42.059 0.002 0.000 0.896 266 L HN 0.407 nan 8.230 nan 0.000 0.432 267 L N -0.961 120.297 121.223 0.059 0.000 2.093 267 L HA -0.140 4.202 4.340 0.003 0.000 0.208 267 L C 2.665 179.673 176.870 0.230 0.000 1.085 267 L CA 0.958 55.886 54.840 0.146 0.000 0.755 267 L CB -0.927 41.196 42.059 0.107 0.000 0.904 267 L HN 0.373 nan 8.230 nan 0.000 0.435 268 A N 0.422 123.315 122.820 0.121 0.000 1.865 268 A HA -0.280 4.042 4.320 0.003 0.000 0.217 268 A C 2.348 180.039 177.584 0.178 0.000 1.191 268 A CA 2.018 54.118 52.037 0.104 0.000 0.623 268 A CB -0.525 18.429 19.000 -0.078 0.000 0.826 268 A HN 0.281 nan 8.150 nan 0.000 0.444 269 R N -0.839 119.701 120.500 0.067 0.000 2.083 269 R HA -0.101 4.241 4.340 0.003 0.000 0.237 269 R C 1.954 178.365 176.300 0.185 0.000 1.137 269 R CA 2.220 58.350 56.100 0.049 0.000 0.951 269 R CB -0.496 29.772 30.300 -0.054 0.000 0.851 269 R HN 0.438 nan 8.270 nan 0.000 0.434 270 M N -0.871 118.894 119.600 0.276 0.000 2.288 270 M HA -0.046 4.436 4.480 0.003 0.000 0.266 270 M C 1.991 178.538 176.300 0.412 0.000 1.072 270 M CA 1.110 56.641 55.300 0.385 0.000 1.132 270 M CB -1.102 31.797 32.600 0.499 0.000 1.386 270 M HN 0.234 nan 8.290 nan 0.000 0.432 271 Y N 1.016 121.475 120.300 0.264 0.000 2.181 271 Y HA -0.186 4.366 4.550 0.004 0.000 0.288 271 Y C 2.124 178.150 175.900 0.211 0.000 1.146 271 Y CA 1.478 59.723 58.100 0.241 0.000 1.164 271 Y CB -0.195 38.437 38.460 0.287 0.000 0.982 271 Y HN -0.069 nan 8.280 nan 0.000 0.515 272 V N -0.133 119.992 119.914 0.351 0.000 2.407 272 V HA -0.305 3.817 4.120 0.003 0.000 0.248 272 V C 2.277 178.426 176.094 0.092 0.000 1.055 272 V CA 2.392 64.799 62.300 0.179 0.000 1.049 272 V CB -0.999 30.941 31.823 0.195 0.000 0.662 272 V HN 0.507 nan 8.190 nan 0.000 0.455 273 T N -1.209 113.439 114.554 0.156 0.000 2.777 273 T HA -0.105 4.247 4.350 0.003 0.000 0.266 273 T C 0.905 175.683 174.700 0.129 0.000 1.040 273 T CA 1.572 63.772 62.100 0.167 0.000 1.141 273 T CB -0.088 68.950 68.868 0.283 0.000 0.868 273 T HN 0.413 nan 8.240 nan 0.000 0.444 274 D N -0.215 120.275 120.400 0.150 0.000 2.328 274 D HA 0.257 4.899 4.640 0.003 0.000 0.243 274 D C 0.671 177.023 176.300 0.086 0.000 1.324 274 D CA -0.308 53.768 54.000 0.127 0.000 0.966 274 D CB 0.641 41.560 40.800 0.198 0.000 1.324 274 D HN -0.066 nan 8.370 nan 0.000 0.549 275 R N 1.604 122.036 120.500 -0.114 0.000 2.083 275 R HA -0.216 4.126 4.340 0.003 0.000 0.237 275 R C 1.804 178.064 176.300 -0.068 0.000 1.137 275 R CA 2.399 58.306 56.100 -0.322 0.000 0.951 275 R CB 0.267 30.293 30.300 -0.456 0.000 0.851 275 R HN 0.432 nan 8.270 nan 0.000 0.434 276 E N -0.969 119.254 120.200 0.038 0.000 2.150 276 E HA -0.238 4.114 4.350 0.003 0.000 0.193 276 E C 1.838 178.597 176.600 0.264 0.000 0.985 276 E CA 1.278 57.775 56.400 0.161 0.000 0.814 276 E CB -0.676 29.130 29.700 0.176 0.000 0.752 276 E HN 0.483 nan 8.360 nan 0.000 0.466 277 Y N 1.224 121.578 120.300 0.090 0.000 2.145 277 Y HA -0.118 4.434 4.550 0.004 0.000 0.286 277 Y C 1.884 177.837 175.900 0.088 0.000 1.145 277 Y CA 1.631 59.777 58.100 0.076 0.000 1.148 277 Y CB -0.111 38.387 38.460 0.062 0.000 0.981 277 Y HN 0.039 nan 8.280 nan 0.000 0.507 278 I N 0.256 120.831 120.570 0.008 0.000 2.233 278 I HA -0.242 3.931 4.170 0.003 0.000 0.243 278 I C 2.568 178.689 176.117 0.007 0.000 1.093 278 I CA 2.030 63.344 61.300 0.023 0.000 1.380 278 I CB -1.923 36.244 38.000 0.279 0.000 1.067 278 I HN 0.417 nan 8.210 nan 0.000 0.413 279 T N -1.650 112.895 114.554 -0.016 0.000 2.803 279 T HA -0.231 4.121 4.350 0.003 0.000 0.269 279 T C 1.793 176.312 174.700 -0.303 0.000 1.052 279 T CA 1.662 63.661 62.100 -0.169 0.000 1.136 279 T CB -0.763 67.971 68.868 -0.223 0.000 0.864 279 T HN 0.410 nan 8.240 nan 0.000 0.467 280 H N 0.329 119.318 119.070 -0.135 0.000 2.448 280 H HA 0.318 4.876 4.556 0.004 0.000 0.292 280 H C 2.423 177.575 175.328 -0.293 0.000 1.035 280 H CA 1.065 57.008 56.048 -0.174 0.000 1.349 280 H CB 0.106 29.794 29.762 -0.124 0.000 1.425 280 H HN 0.335 nan 8.280 nan 0.000 0.539 281 K N -0.039 120.151 120.400 -0.349 0.000 2.116 281 K HA -0.040 4.282 4.320 0.003 0.000 0.203 281 K C -0.491 175.588 176.600 -0.869 0.000 1.052 281 K CA 0.779 56.654 56.287 -0.687 0.000 0.952 281 K CB 0.322 32.176 32.500 -1.077 0.000 0.729 281 K HN 0.165 nan 8.250 nan 0.000 0.446 282 Y N 0.262 120.330 120.300 -0.388 0.000 2.528 282 Y HA 0.312 4.864 4.550 0.004 0.000 0.335 282 Y C -0.170 175.398 175.900 -0.552 0.000 1.093 282 Y CA -1.129 56.622 58.100 -0.583 0.000 1.134 282 Y CB 1.358 39.409 38.460 -0.681 0.000 1.253 282 Y HN -0.329 nan 8.280 nan 0.000 0.478 283 K N 3.208 123.268 120.400 -0.567 0.000 2.363 283 K HA 0.242 4.564 4.320 0.003 0.000 0.240 283 K C 0.564 177.036 176.600 -0.214 0.000 1.169 283 K CA 0.089 56.190 56.287 -0.309 0.000 1.131 283 K CB 0.051 32.442 32.500 -0.182 0.000 1.771 283 K HN 0.776 nan 8.250 nan 0.000 0.380 284 L N 0.943 122.076 121.223 -0.149 0.000 2.187 284 L HA -0.263 4.079 4.340 0.003 0.000 0.213 284 L C 1.845 178.815 176.870 0.167 0.000 1.100 284 L CA 1.205 56.082 54.840 0.061 0.000 0.765 284 L CB -0.459 41.518 42.059 -0.137 0.000 0.904 284 L HN 0.482 nan 8.230 nan 0.000 0.437 285 N N -0.181 118.555 118.700 0.061 0.000 2.571 285 N HA -0.196 4.546 4.740 0.003 0.000 0.189 285 N C 1.376 176.960 175.510 0.125 0.000 1.154 285 N CA 0.923 54.021 53.050 0.081 0.000 0.907 285 N CB -0.227 38.273 38.487 0.021 0.000 0.977 285 N HN 0.474 nan 8.380 nan 0.000 0.449 286 Q N -0.697 119.220 119.800 0.195 0.000 2.319 286 Q HA 0.181 4.523 4.340 0.003 0.000 0.202 286 Q C 1.292 177.420 176.000 0.213 0.000 0.896 286 Q CA -0.282 55.648 55.803 0.211 0.000 0.942 286 Q CB 0.169 29.066 28.738 0.265 0.000 1.083 286 Q HN 0.212 nan 8.270 nan 0.000 0.510 287 L N 1.331 122.709 121.223 0.259 0.000 2.042 287 L HA -0.198 4.144 4.340 0.003 0.000 0.210 287 L C 2.325 179.205 176.870 0.015 0.000 1.076 287 L CA 1.874 56.769 54.840 0.091 0.000 0.749 287 L CB -0.362 41.807 42.059 0.183 0.000 0.893 287 L HN 0.094 nan 8.230 nan 0.000 0.432 288 R N -0.775 119.762 120.500 0.061 0.000 2.073 288 R HA -0.151 4.191 4.340 0.003 0.000 0.234 288 R C 2.074 178.395 176.300 0.034 0.000 1.134 288 R CA 1.541 57.666 56.100 0.041 0.000 0.952 288 R CB -0.166 30.169 30.300 0.059 0.000 0.850 288 R HN 0.415 nan 8.270 nan 0.000 0.433 289 E N 0.779 121.010 120.200 0.051 0.000 2.077 289 E HA -0.200 4.152 4.350 0.003 0.000 0.193 289 E C 2.005 178.605 176.600 0.000 0.000 0.989 289 E CA 0.806 57.233 56.400 0.045 0.000 0.800 289 E CB -0.297 29.425 29.700 0.036 0.000 0.746 289 E HN 0.253 nan 8.360 nan 0.000 0.452 290 L N 1.822 123.025 121.223 -0.034 0.000 2.046 290 L HA -0.177 4.165 4.340 0.003 0.000 0.208 290 L C 1.966 178.778 176.870 -0.097 0.000 1.077 290 L CA 1.841 56.624 54.840 -0.095 0.000 0.747 290 L CB -0.346 41.587 42.059 -0.210 0.000 0.896 290 L HN 0.037 nan 8.230 nan 0.000 0.432 291 E N -0.779 119.369 120.200 -0.086 0.000 2.072 291 E HA -0.190 4.162 4.350 0.003 0.000 0.191 291 E C 1.879 178.459 176.600 -0.033 0.000 0.985 291 E CA 1.117 57.475 56.400 -0.070 0.000 0.801 291 E CB -0.182 29.480 29.700 -0.063 0.000 0.750 291 E HN 0.524 nan 8.360 nan 0.000 0.452 292 N N 1.068 119.763 118.700 -0.008 0.000 2.166 292 N HA -0.155 4.587 4.740 0.003 0.000 0.186 292 N C 1.861 177.382 175.510 0.019 0.000 1.019 292 N CA 0.606 53.665 53.050 0.015 0.000 0.856 292 N CB -0.346 38.164 38.487 0.039 0.000 0.993 292 N HN 0.092 nan 8.380 nan 0.000 0.426 293 L N 0.797 122.024 121.223 0.007 0.000 2.013 293 L HA -0.122 4.220 4.340 0.003 0.000 0.212 293 L C 1.944 178.821 176.870 0.012 0.000 1.073 293 L CA 1.443 56.284 54.840 0.002 0.000 0.753 293 L CB -0.531 41.511 42.059 -0.028 0.000 0.890 293 L HN -0.070 nan 8.230 nan 0.000 0.432 294 V N -0.248 119.663 119.914 -0.003 0.000 2.379 294 V HA -0.178 3.944 4.120 0.003 0.000 0.245 294 V C 2.773 178.907 176.094 0.067 0.000 1.044 294 V CA 1.379 63.702 62.300 0.038 0.000 1.036 294 V CB -1.187 30.630 31.823 -0.009 0.000 0.664 294 V HN 0.597 nan 8.190 nan 0.000 0.453 295 A N -0.418 122.416 122.820 0.024 0.000 1.908 295 A HA -0.305 4.017 4.320 0.003 0.000 0.218 295 A C 2.119 179.744 177.584 0.068 0.000 1.181 295 A CA 2.156 54.212 52.037 0.031 0.000 0.627 295 A CB -0.652 18.355 19.000 0.012 0.000 0.818 295 A HN 0.546 nan 8.150 nan 0.000 0.445 296 D N -0.250 120.190 120.400 0.067 0.000 2.097 296 D HA -0.091 4.551 4.640 0.003 0.000 0.195 296 D C 2.304 178.674 176.300 0.117 0.000 0.989 296 D CA 1.529 55.576 54.000 0.078 0.000 0.827 296 D CB -0.185 40.653 40.800 0.062 0.000 0.966 296 D HN 0.386 nan 8.370 nan 0.000 0.456 297 A N 0.600 123.513 122.820 0.156 0.000 1.933 297 A HA -0.148 4.174 4.320 0.003 0.000 0.218 297 A C 2.233 179.962 177.584 0.241 0.000 1.175 297 A CA 1.948 54.131 52.037 0.242 0.000 0.628 297 A CB -0.418 18.815 19.000 0.388 0.000 0.814 297 A HN 0.270 nan 8.150 nan 0.000 0.444 298 V N -3.292 116.753 119.914 0.218 0.000 3.542 298 V HA 0.262 4.384 4.120 0.003 0.000 0.296 298 V C 0.038 176.269 176.094 0.227 0.000 1.364 298 V CA 0.493 62.929 62.300 0.226 0.000 1.118 298 V CB -1.216 30.759 31.823 0.253 0.000 0.972 298 V HN 0.582 nan 8.190 nan 0.000 0.430 299 E N 0.180 120.478 120.200 0.163 0.000 2.230 299 E HA -0.178 4.174 4.350 0.003 0.000 0.206 299 E C -0.007 176.672 176.600 0.132 0.000 1.309 299 E CA 0.651 57.129 56.400 0.129 0.000 0.697 299 E CB -1.787 27.983 29.700 0.117 0.000 1.146 299 E HN 1.054 nan 8.360 nan 0.000 0.363 300 V N -2.739 117.245 119.914 0.117 0.000 3.074 300 V HA 0.514 4.636 4.120 0.003 0.000 0.314 300 V C -0.009 176.121 176.094 0.061 0.000 1.117 300 V CA -1.129 61.232 62.300 0.101 0.000 1.014 300 V CB 2.186 34.074 31.823 0.110 0.000 1.057 300 V HN 0.176 nan 8.190 nan 0.000 0.438 301 Q N 2.020 121.852 119.800 0.054 0.000 2.241 301 Q HA 0.507 4.849 4.340 0.003 0.000 0.254 301 Q C -0.673 175.339 176.000 0.020 0.000 0.917 301 Q CA -0.938 54.890 55.803 0.041 0.000 0.919 301 Q CB 2.151 30.919 28.738 0.051 0.000 1.237 301 Q HN 0.656 nan 8.270 nan 0.000 0.434 302 I N 4.018 124.592 120.570 0.007 0.000 2.752 302 I HA 0.017 4.189 4.170 0.003 0.000 0.286 302 I C -1.977 174.122 176.117 -0.030 0.000 1.180 302 I CA -1.551 59.736 61.300 -0.022 0.000 1.404 302 I CB -0.781 37.207 38.000 -0.020 0.000 1.389 302 I HN 0.248 nan 8.210 nan 0.000 0.549 303 P HA -0.034 nan 4.420 nan 0.000 0.266 303 P C 0.888 178.070 177.300 -0.196 0.000 1.195 303 P CA -0.086 62.931 63.100 -0.138 0.000 0.768 303 P CB 0.252 31.802 31.700 -0.250 0.000 0.838 304 F N 1.924 121.826 119.950 -0.081 0.000 2.250 304 F HA -0.184 4.345 4.527 0.003 0.000 0.301 304 F C 1.106 176.831 175.800 -0.125 0.000 1.077 304 F CA 1.277 59.226 58.000 -0.086 0.000 1.348 304 F CB -1.191 37.766 39.000 -0.071 0.000 1.040 304 F HN 0.187 nan 8.300 nan 0.000 0.509 305 N N -0.168 117.964 118.700 -0.948 0.000 2.214 305 N HA 0.048 4.790 4.740 0.003 0.000 0.214 305 N C -0.555 174.563 175.510 -0.653 0.000 1.132 305 N CA -0.398 52.201 53.050 -0.752 0.000 0.856 305 N CB -1.048 36.852 38.487 -0.978 0.000 1.020 305 N HN 0.264 nan 8.380 nan 0.000 0.509 306 N N 0.877 119.272 118.700 -0.507 0.000 2.356 306 N HA -0.087 4.655 4.740 0.003 0.000 0.252 306 N C -0.839 174.424 175.510 -0.412 0.000 1.241 306 N CA -0.015 52.778 53.050 -0.428 0.000 0.861 306 N CB 0.176 38.531 38.487 -0.221 0.000 1.075 306 N HN 0.119 nan 8.380 nan 0.000 0.461 307 Y N 4.678 124.853 120.300 -0.209 0.000 2.717 307 Y HA 0.024 4.577 4.550 0.004 0.000 0.330 307 Y C 1.850 177.594 175.900 -0.260 0.000 1.217 307 Y CA 0.393 58.350 58.100 -0.238 0.000 1.506 307 Y CB -0.021 38.320 38.460 -0.199 0.000 1.268 307 Y HN 0.516 nan 8.280 nan 0.000 0.561 308 I N -0.789 119.634 120.570 -0.245 0.000 4.608 308 I HA -0.533 3.639 4.170 0.003 0.000 0.051 308 I C 1.673 177.768 176.117 -0.037 0.000 0.619 308 I CA 2.046 63.185 61.300 -0.269 0.000 0.844 308 I CB -1.306 36.475 38.000 -0.364 0.000 0.772 308 I HN 0.741 nan 8.210 nan 0.000 0.161 309 T N -0.487 114.036 114.554 -0.052 0.000 3.040 309 T HA 0.413 4.765 4.350 0.003 0.000 0.250 309 T C 0.882 175.561 174.700 -0.036 0.000 1.058 309 T CA 0.436 62.529 62.100 -0.012 0.000 0.988 309 T CB -0.086 68.775 68.868 -0.011 0.000 0.993 309 T HN 0.668 nan 8.240 nan 0.000 0.519 310 G N 1.442 110.186 108.800 -0.093 0.000 2.527 310 G HA2 0.383 4.345 3.960 0.003 0.000 0.248 310 G HA3 0.383 4.345 3.960 0.003 0.000 0.248 310 G C 1.015 175.888 174.900 -0.045 0.000 1.231 310 G CA -0.615 44.426 45.100 -0.098 0.000 0.838 310 G HN 0.008 nan 8.290 nan 0.000 0.570 311 M N 1.156 120.757 119.600 0.003 0.000 2.116 311 M HA -0.204 4.278 4.480 0.003 0.000 0.255 311 M C 2.506 178.813 176.300 0.012 0.000 1.075 311 M CA 1.913 57.227 55.300 0.024 0.000 1.087 311 M CB -1.260 31.376 32.600 0.060 0.000 1.340 311 M HN 0.768 nan 8.290 nan 0.000 0.402 312 C N -1.739 117.572 119.300 0.018 0.000 2.791 312 C HA 0.530 4.992 4.460 0.003 0.000 0.270 312 C C 2.562 177.499 174.990 -0.088 0.000 1.257 312 C CA -0.004 59.016 59.018 0.003 0.000 1.699 312 C CB -1.165 26.632 27.740 0.095 0.000 1.904 312 C HN 0.480 nan 8.230 nan 0.000 0.603 313 A N 0.716 123.438 122.820 -0.163 0.000 1.940 313 A HA 0.066 4.388 4.320 0.003 0.000 0.219 313 A C 0.977 178.233 177.584 -0.547 0.000 1.176 313 A CA 1.212 53.042 52.037 -0.346 0.000 0.631 313 A CB -0.773 17.981 19.000 -0.411 0.000 0.814 313 A HN 0.648 nan 8.150 nan 0.000 0.446 314 F N 0.996 120.751 119.950 -0.324 0.000 2.732 314 F HA 0.284 4.813 4.527 0.003 0.000 0.312 314 F C 0.589 176.178 175.800 -0.352 0.000 1.240 314 F CA 0.102 57.721 58.000 -0.635 0.000 1.211 314 F CB 0.482 38.998 39.000 -0.807 0.000 1.331 314 F HN 0.101 nan 8.300 nan 0.000 0.537 315 T N -3.201 111.302 114.554 -0.084 0.000 2.876 315 T HA 0.541 4.893 4.350 0.003 0.000 0.289 315 T C -0.830 173.762 174.700 -0.180 0.000 1.014 315 T CA -0.780 61.269 62.100 -0.085 0.000 0.986 315 T CB 2.050 70.898 68.868 -0.033 0.000 1.021 315 T HN 0.062 nan 8.240 nan 0.000 0.458 316 H N 0.776 119.813 119.070 -0.055 0.000 2.569 316 H HA 0.606 5.164 4.556 0.004 0.000 0.357 316 H C -0.454 174.838 175.328 -0.061 0.000 1.153 316 H CA -0.893 55.074 56.048 -0.136 0.000 1.193 316 H CB 2.106 31.615 29.762 -0.422 0.000 1.602 316 H HN 0.523 nan 8.280 nan 0.000 0.523 317 K N 0.972 121.452 120.400 0.135 0.000 2.234 317 K HA 0.532 4.854 4.320 0.003 0.000 0.282 317 K C -0.612 176.073 176.600 0.142 0.000 1.039 317 K CA -0.411 55.951 56.287 0.125 0.000 0.928 317 K CB 0.675 33.252 32.500 0.128 0.000 1.039 317 K HN 0.731 nan 8.250 nan 0.000 0.470 318 A N 2.612 125.520 122.820 0.146 0.000 2.306 318 A HA 0.846 5.169 4.320 0.003 0.000 0.330 318 A C 0.278 177.912 177.584 0.083 0.000 1.146 318 A CA 0.196 52.315 52.037 0.138 0.000 0.827 318 A CB 0.637 19.733 19.000 0.160 0.000 1.178 318 A HN 0.936 nan 8.150 nan 0.000 0.490 319 G N -0.347 108.478 108.800 0.041 0.000 2.428 319 G HA2 -0.020 3.942 3.960 0.003 0.000 0.202 319 G HA3 -0.020 3.942 3.960 0.003 0.000 0.202 319 G C 0.794 175.648 174.900 -0.077 0.000 1.247 319 G CA 0.387 45.474 45.100 -0.023 0.000 1.020 319 G HN 2.032 nan 8.290 nan 0.000 0.529 320 I N -2.057 118.392 120.570 -0.201 0.000 2.530 320 I HA -0.070 4.102 4.170 0.003 0.000 0.257 320 I C 1.924 177.907 176.117 -0.223 0.000 1.179 320 I CA 2.602 63.751 61.300 -0.251 0.000 1.440 320 I CB -0.422 37.377 38.000 -0.335 0.000 1.087 320 I HN 0.547 nan 8.210 nan 0.000 0.440 321 H N 0.810 119.891 119.070 0.019 0.000 2.551 321 H HA 0.367 4.924 4.556 0.003 0.000 0.266 321 H C 2.351 177.694 175.328 0.025 0.000 0.964 321 H CA 0.476 56.535 56.048 0.018 0.000 1.180 321 H CB 0.187 29.959 29.762 0.017 0.000 1.408 321 H HN 0.462 nan 8.280 nan 0.000 0.563 322 A N 1.335 124.216 122.820 0.102 0.000 2.014 322 A HA -0.097 4.225 4.320 0.003 0.000 0.218 322 A C 2.312 179.929 177.584 0.055 0.000 1.163 322 A CA 1.536 53.619 52.037 0.076 0.000 0.652 322 A CB -0.661 18.378 19.000 0.065 0.000 0.808 322 A HN 0.462 nan 8.150 nan 0.000 0.449 323 K N -0.362 120.061 120.400 0.039 0.000 2.555 323 K HA 0.454 4.776 4.320 0.003 0.000 0.193 323 K C 1.816 178.439 176.600 0.040 0.000 1.032 323 K CA 1.273 57.577 56.287 0.029 0.000 1.004 323 K CB -1.146 31.360 32.500 0.008 0.000 0.804 323 K HN 0.778 nan 8.250 nan 0.000 0.496 324 A N 0.910 123.765 122.820 0.058 0.000 2.067 324 A HA 0.280 4.602 4.320 0.003 0.000 0.217 324 A C 1.240 178.846 177.584 0.036 0.000 1.156 324 A CA 0.790 52.859 52.037 0.053 0.000 0.683 324 A CB -0.489 18.553 19.000 0.069 0.000 0.808 324 A HN 0.768 nan 8.150 nan 0.000 0.455 325 I N -4.304 116.295 120.570 0.048 0.000 2.707 325 I HA 0.398 4.570 4.170 0.003 0.000 0.309 325 I C 0.886 177.044 176.117 0.069 0.000 1.001 325 I CA -0.850 60.485 61.300 0.058 0.000 1.129 325 I CB 1.216 39.275 38.000 0.099 0.000 1.308 325 I HN -0.031 nan 8.210 nan 0.000 0.466 326 L N 2.249 123.518 121.223 0.078 0.000 2.095 326 L HA 0.204 4.546 4.340 0.003 0.000 0.204 326 L C 1.518 178.423 176.870 0.058 0.000 1.080 326 L CA 0.764 55.639 54.840 0.059 0.000 0.759 326 L CB -0.476 41.614 42.059 0.051 0.000 0.914 326 L HN 0.810 nan 8.230 nan 0.000 0.439 327 A N 0.372 123.252 122.820 0.099 0.000 2.322 327 A HA 0.175 4.497 4.320 0.003 0.000 0.269 327 A C 0.030 177.603 177.584 -0.017 0.000 1.094 327 A CA -0.377 51.668 52.037 0.013 0.000 0.807 327 A CB -0.066 18.895 19.000 -0.064 0.000 1.047 327 A HN 0.341 nan 8.150 nan 0.000 0.487 328 N N 1.688 120.339 118.700 -0.081 0.000 2.138 328 N HA -0.020 4.722 4.740 0.003 0.000 0.271 328 N C -1.724 173.678 175.510 -0.180 0.000 1.272 328 N CA -0.427 52.560 53.050 -0.104 0.000 0.819 328 N CB 0.583 39.000 38.487 -0.117 0.000 1.052 328 N HN 0.323 nan 8.380 nan 0.000 0.479 329 P HA -0.239 nan 4.420 nan 0.000 0.217 329 P C 0.990 177.857 177.300 -0.721 0.000 1.151 329 P CA 1.434 64.317 63.100 -0.361 0.000 0.849 329 P CB 0.015 31.480 31.700 -0.391 0.000 0.787 330 S N -2.387 113.009 115.700 -0.507 0.000 2.507 330 S HA -0.104 4.368 4.470 0.003 0.000 0.235 330 S C 1.667 176.082 174.600 -0.308 0.000 0.988 330 S CA 1.490 59.480 58.200 -0.352 0.000 0.944 330 S CB -1.784 61.375 63.200 -0.067 0.000 0.762 330 S HN 0.133 nan 8.310 nan 0.000 0.526 331 T N 0.832 115.123 114.554 -0.439 0.000 2.929 331 T HA -0.037 4.315 4.350 0.003 0.000 0.271 331 T C -0.327 173.983 174.700 -0.650 0.000 1.085 331 T CA 1.007 62.751 62.100 -0.593 0.000 1.125 331 T CB -0.443 67.899 68.868 -0.878 0.000 0.874 331 T HN 0.613 nan 8.240 nan 0.000 0.494 332 Y N 1.658 121.893 120.300 -0.109 0.000 2.944 332 Y HA 0.452 5.004 4.550 0.003 0.000 0.335 332 Y C 0.300 176.182 175.900 -0.031 0.000 1.075 332 Y CA -1.430 56.643 58.100 -0.046 0.000 1.240 332 Y CB 0.001 38.441 38.460 -0.033 0.000 1.167 332 Y HN 0.164 nan 8.280 nan 0.000 0.555 333 E N 1.942 122.185 120.200 0.071 0.000 3.898 333 E HA 0.117 4.469 4.350 0.003 0.000 0.219 333 E C 0.699 177.449 176.600 0.251 0.000 1.207 333 E CA -0.072 56.382 56.400 0.090 0.000 1.240 333 E CB 0.581 30.252 29.700 -0.048 0.000 1.239 333 E HN 0.527 nan 8.360 nan 0.000 0.422 334 I N 0.795 121.510 120.570 0.242 0.000 2.335 334 I HA -0.177 3.995 4.170 0.003 0.000 0.251 334 I C 0.398 176.754 176.117 0.398 0.000 1.129 334 I CA 1.472 62.926 61.300 0.256 0.000 1.402 334 I CB 0.194 38.305 38.000 0.185 0.000 1.069 334 I HN 0.293 nan 8.210 nan 0.000 0.424 335 L N 1.385 122.853 121.223 0.408 0.000 2.264 335 L HA 0.256 4.598 4.340 0.003 0.000 0.289 335 L C 0.257 177.559 176.870 0.720 0.000 1.044 335 L CA -0.468 54.678 54.840 0.510 0.000 0.807 335 L CB 0.797 42.916 42.059 0.100 0.000 1.192 335 L HN -0.023 nan 8.230 nan 0.000 0.425 336 K N 6.268 127.098 120.400 0.717 0.000 2.285 336 K HA 0.267 4.589 4.320 0.003 0.000 0.286 336 K C -1.690 175.172 176.600 0.436 0.000 1.072 336 K CA -1.504 55.120 56.287 0.562 0.000 0.913 336 K CB 1.408 34.164 32.500 0.428 0.000 1.067 336 K HN 0.193 nan 8.250 nan 0.000 0.479 337 P HA -0.232 nan 4.420 nan 0.000 0.216 337 P C 0.405 177.594 177.300 -0.184 0.000 1.150 337 P CA 1.377 64.203 63.100 -0.458 0.000 0.837 337 P CB 0.153 31.489 31.700 -0.606 0.000 0.786 338 E N -0.271 119.907 120.200 -0.037 0.000 2.347 338 E HA -0.138 4.214 4.350 0.003 0.000 0.196 338 E C 1.144 177.716 176.600 -0.046 0.000 1.008 338 E CA 0.736 57.117 56.400 -0.032 0.000 0.852 338 E CB -1.042 28.657 29.700 -0.002 0.000 0.783 338 E HN 0.252 nan 8.360 nan 0.000 0.505 339 D N 0.280 120.649 120.400 -0.050 0.000 2.269 339 D HA -0.057 4.585 4.640 0.003 0.000 0.208 339 D C 0.465 176.450 176.300 -0.525 0.000 0.963 339 D CA 0.712 54.559 54.000 -0.255 0.000 0.864 339 D CB -0.134 40.530 40.800 -0.226 0.000 0.936 339 D HN 0.246 nan 8.370 nan 0.000 0.505 340 F N -0.699 119.193 119.950 -0.097 0.000 2.684 340 F HA 0.335 4.864 4.527 0.003 0.000 0.298 340 F C 1.674 177.416 175.800 -0.097 0.000 1.120 340 F CA -0.186 57.760 58.000 -0.090 0.000 1.332 340 F CB 0.685 39.633 39.000 -0.088 0.000 0.986 340 F HN -0.073 nan 8.300 nan 0.000 0.524 341 G N 0.387 109.192 108.800 0.007 0.000 2.162 341 G HA2 -0.296 3.666 3.960 0.003 0.000 0.260 341 G HA3 -0.296 3.666 3.960 0.003 0.000 0.260 341 G C 0.272 175.146 174.900 -0.043 0.000 0.976 341 G CA 0.104 45.202 45.100 -0.004 0.000 0.655 341 G HN 0.282 nan 8.290 nan 0.000 0.533 342 M N 0.140 119.667 119.600 -0.122 0.000 2.654 342 M HA 0.518 5.000 4.480 0.003 0.000 0.310 342 M C 1.674 177.870 176.300 -0.173 0.000 1.211 342 M CA 0.030 55.208 55.300 -0.203 0.000 0.947 342 M CB 1.759 34.103 32.600 -0.426 0.000 1.647 342 M HN 0.341 nan 8.290 nan 0.000 0.481 343 S N 0.140 115.753 115.700 -0.145 0.000 2.483 343 S HA 0.203 4.676 4.470 0.003 0.000 0.221 343 S C 0.429 175.000 174.600 -0.049 0.000 1.030 343 S CA -0.288 57.869 58.200 -0.072 0.000 0.925 343 S CB 0.329 63.505 63.200 -0.040 0.000 0.795 343 S HN 0.843 nan 8.310 nan 0.000 0.511 344 R N -1.597 118.852 120.500 -0.085 0.000 2.774 344 R HA 0.392 4.734 4.340 0.003 0.000 0.279 344 R C -1.923 174.376 176.300 -0.002 0.000 1.022 344 R CA -0.988 55.131 56.100 0.032 0.000 0.855 344 R CB 0.007 30.368 30.300 0.103 0.000 1.279 344 R HN 0.095 nan 8.270 nan 0.000 0.485 345 Y N 0.399 120.757 120.300 0.097 0.000 2.359 345 Y HA 0.273 4.826 4.550 0.004 0.000 0.330 345 Y C 0.476 176.435 175.900 0.098 0.000 1.143 345 Y CA -0.087 58.050 58.100 0.061 0.000 1.318 345 Y CB 1.445 39.870 38.460 -0.059 0.000 1.234 345 Y HN 0.225 nan 8.280 nan 0.000 0.522 346 V N 4.840 124.835 119.914 0.136 0.000 2.406 346 V HA 0.092 4.214 4.120 0.003 0.000 0.272 346 V C -0.045 176.121 176.094 0.121 0.000 1.043 346 V CA -0.718 61.663 62.300 0.136 0.000 0.915 346 V CB 0.107 31.956 31.823 0.045 0.000 0.988 346 V HN 0.690 nan 8.190 nan 0.000 0.466 347 H N 4.255 123.401 119.070 0.127 0.000 2.820 347 H HA 0.264 4.822 4.556 0.003 0.000 0.278 347 H C -0.478 174.905 175.328 0.091 0.000 1.142 347 H CA -0.424 55.710 56.048 0.143 0.000 1.346 347 H CB 1.291 31.136 29.762 0.138 0.000 1.438 347 H HN 0.371 nan 8.280 nan 0.000 0.473 348 V N 3.428 123.423 119.914 0.135 0.000 2.385 348 V HA 0.155 4.277 4.120 0.003 0.000 0.269 348 V C 1.195 177.346 176.094 0.096 0.000 1.043 348 V CA 0.102 62.456 62.300 0.091 0.000 0.906 348 V CB 1.299 33.155 31.823 0.054 0.000 0.995 348 V HN 0.991 nan 8.190 nan 0.000 0.467 349 G N 3.240 112.087 108.800 0.079 0.000 3.228 349 G HA2 0.397 4.359 3.960 0.003 0.000 0.245 349 G HA3 0.397 4.359 3.960 0.003 0.000 0.245 349 G C 0.262 175.192 174.900 0.050 0.000 1.051 349 G CA 0.659 45.800 45.100 0.069 0.000 0.809 349 G HN 0.782 nan 8.290 nan 0.000 0.531 350 S N -1.010 114.714 115.700 0.041 0.000 2.588 350 S HA 0.571 5.043 4.470 0.003 0.000 0.269 350 S C -0.990 173.620 174.600 0.017 0.000 1.157 350 S CA -0.983 57.233 58.200 0.027 0.000 0.824 350 S CB 2.117 65.328 63.200 0.019 0.000 1.126 350 S HN 0.198 nan 8.310 nan 0.000 0.464 351 R N 0.890 121.396 120.500 0.010 0.000 2.288 351 R HA 0.579 4.921 4.340 0.003 0.000 0.330 351 R C -0.223 176.073 176.300 -0.007 0.000 1.069 351 R CA -0.082 56.017 56.100 -0.002 0.000 0.941 351 R CB -0.503 29.793 30.300 -0.006 0.000 0.998 351 R HN 0.858 nan 8.270 nan 0.000 0.452 352 L N 3.723 124.936 121.223 -0.015 0.000 2.369 352 L HA 0.422 4.764 4.340 0.003 0.000 0.279 352 L C 0.599 177.453 176.870 -0.028 0.000 1.108 352 L CA -0.076 54.747 54.840 -0.028 0.000 0.852 352 L CB 0.312 42.343 42.059 -0.047 0.000 1.169 352 L HN 0.947 nan 8.230 nan 0.000 0.452 353 T N 0.810 115.354 114.554 -0.016 0.000 2.908 353 T HA 0.918 5.270 4.350 0.003 0.000 0.290 353 T C 0.728 175.438 174.700 0.016 0.000 1.034 353 T CA 0.325 62.424 62.100 -0.002 0.000 1.010 353 T CB 1.518 70.390 68.868 0.008 0.000 1.068 353 T HN 2.760 nan 8.240 nan 0.000 0.481 354 G N 1.853 110.674 108.800 0.036 0.000 2.527 354 G HA2 -0.311 3.651 3.960 0.003 0.000 0.268 354 G HA3 -0.311 3.651 3.960 0.003 0.000 0.268 354 G C 0.721 175.698 174.900 0.129 0.000 1.175 354 G CA 0.322 45.475 45.100 0.088 0.000 0.962 354 G HN 1.047 nan 8.290 nan 0.000 0.560 355 W N 1.865 123.158 121.300 -0.012 0.000 2.363 355 W HA -0.162 4.499 4.660 0.003 0.000 0.296 355 W C 2.358 178.865 176.519 -0.020 0.000 1.212 355 W CA 2.030 59.364 57.345 -0.019 0.000 1.260 355 W CB -0.262 29.186 29.460 -0.020 0.000 1.131 355 W HN 0.550 nan 8.180 nan 0.000 0.530 356 N N 1.156 119.749 118.700 -0.178 0.000 2.094 356 N HA -0.211 4.531 4.740 0.003 0.000 0.191 356 N C 1.939 177.273 175.510 -0.293 0.000 1.023 356 N CA 2.838 55.728 53.050 -0.267 0.000 0.857 356 N CB -1.008 37.421 38.487 -0.097 0.000 1.013 356 N HN 0.186 nan 8.380 nan 0.000 0.426 357 A N 0.539 123.242 122.820 -0.195 0.000 1.929 357 A HA -0.038 4.284 4.320 0.003 0.000 0.216 357 A C 1.935 179.387 177.584 -0.220 0.000 1.176 357 A CA 0.822 52.765 52.037 -0.157 0.000 0.628 357 A CB -0.344 18.609 19.000 -0.080 0.000 0.816 357 A HN 0.108 nan 8.150 nan 0.000 0.444 358 I N 0.428 120.824 120.570 -0.289 0.000 2.163 358 I HA -0.205 3.967 4.170 0.003 0.000 0.240 358 I C 3.023 178.809 176.117 -0.552 0.000 1.081 358 I CA 1.970 63.070 61.300 -0.333 0.000 1.353 358 I CB -1.700 36.186 38.000 -0.189 0.000 1.054 358 I HN 0.458 nan 8.210 nan 0.000 0.407 359 K N 0.946 120.740 120.400 -1.010 0.000 2.032 359 K HA -0.223 4.099 4.320 0.003 0.000 0.209 359 K C 2.446 178.791 176.600 -0.425 0.000 1.048 359 K CA 2.016 57.785 56.287 -0.864 0.000 0.927 359 K CB -1.486 30.389 32.500 -1.043 0.000 0.712 359 K HN 0.411 nan 8.250 nan 0.000 0.441 360 S N 0.221 115.715 115.700 -0.343 0.000 2.353 360 S HA -0.253 4.219 4.470 0.003 0.000 0.222 360 S C 2.331 176.834 174.600 -0.162 0.000 1.035 360 S CA 2.125 60.204 58.200 -0.200 0.000 1.025 360 S CB -0.295 62.816 63.200 -0.148 0.000 0.902 360 S HN 0.621 nan 8.310 nan 0.000 0.440 361 R N 1.513 121.916 120.500 -0.161 0.000 2.081 361 R HA 0.177 4.519 4.340 0.003 0.000 0.235 361 R C 2.325 178.553 176.300 -0.120 0.000 1.131 361 R CA 1.919 57.950 56.100 -0.114 0.000 0.960 361 R CB -1.389 28.859 30.300 -0.086 0.000 0.856 361 R HN 0.457 nan 8.270 nan 0.000 0.436 362 A N 0.416 123.140 122.820 -0.160 0.000 1.933 362 A HA -0.128 4.194 4.320 0.003 0.000 0.218 362 A C 1.965 179.452 177.584 -0.160 0.000 1.175 362 A CA 1.643 53.594 52.037 -0.144 0.000 0.628 362 A CB -0.420 18.479 19.000 -0.170 0.000 0.814 362 A HN 0.541 nan 8.150 nan 0.000 0.444 363 E N -0.919 119.172 120.200 -0.183 0.000 2.152 363 E HA -0.188 4.164 4.350 0.003 0.000 0.192 363 E C 2.190 178.706 176.600 -0.141 0.000 0.983 363 E CA 0.965 57.253 56.400 -0.186 0.000 0.818 363 E CB -0.119 29.482 29.700 -0.164 0.000 0.758 363 E HN 0.793 nan 8.360 nan 0.000 0.467 364 Q N 0.639 120.368 119.800 -0.117 0.000 2.167 364 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 364 Q C 1.759 177.693 176.000 -0.110 0.000 0.970 364 Q CA 0.887 56.626 55.803 -0.107 0.000 0.855 364 Q CB 0.149 28.828 28.738 -0.098 0.000 0.911 364 Q HN 0.284 nan 8.270 nan 0.000 0.438 365 L N 0.576 121.745 121.223 -0.090 0.000 2.591 365 L HA 0.078 4.420 4.340 0.003 0.000 0.228 365 L C 0.012 176.864 176.870 -0.030 0.000 1.133 365 L CA -0.187 54.620 54.840 -0.055 0.000 0.880 365 L CB 0.003 42.046 42.059 -0.026 0.000 1.033 365 L HN 0.245 nan 8.230 nan 0.000 0.450 366 N N 0.566 119.228 118.700 -0.063 0.000 2.741 366 N HA -0.172 4.570 4.740 0.003 0.000 0.250 366 N C -0.326 175.200 175.510 0.025 0.000 1.115 366 N CA 0.770 53.804 53.050 -0.027 0.000 0.724 366 N CB -1.487 37.047 38.487 0.077 0.000 1.090 366 N HN 0.313 nan 8.380 nan 0.000 0.558 367 L N 1.467 122.659 121.223 -0.053 0.000 2.325 367 L HA 0.180 4.522 4.340 0.003 0.000 0.284 367 L C 0.853 177.670 176.870 -0.090 0.000 1.089 367 L CA -0.155 54.687 54.840 0.004 0.000 0.836 367 L CB 0.424 42.480 42.059 -0.005 0.000 1.184 367 L HN 0.025 nan 8.230 nan 0.000 0.444 368 H N 5.681 124.764 119.070 0.023 0.000 2.908 368 H HA 0.267 4.825 4.556 0.004 0.000 0.269 368 H C -0.195 175.142 175.328 0.015 0.000 1.303 368 H CA -0.390 55.670 56.048 0.020 0.000 1.341 368 H CB 0.543 30.320 29.762 0.025 0.000 1.519 368 H HN 0.465 nan 8.280 nan 0.000 0.505 369 L N 3.557 124.799 121.223 0.032 0.000 2.360 369 L HA 0.068 4.410 4.340 0.003 0.000 0.276 369 L C 1.360 178.251 176.870 0.035 0.000 1.121 369 L CA -0.480 54.358 54.840 -0.004 0.000 0.845 369 L CB 0.640 42.684 42.059 -0.024 0.000 1.143 369 L HN 0.529 nan 8.230 nan 0.000 0.452 370 T N -1.544 113.020 114.554 0.017 0.000 2.766 370 T HA 0.130 4.482 4.350 0.003 0.000 0.295 370 T C 1.179 175.866 174.700 -0.021 0.000 1.024 370 T CA 0.013 62.123 62.100 0.016 0.000 1.018 370 T CB 0.813 69.694 68.868 0.022 0.000 1.002 370 T HN 0.691 nan 8.240 nan 0.000 0.532 371 D N 0.532 120.914 120.400 -0.029 0.000 2.123 371 D HA -0.016 4.626 4.640 0.003 0.000 0.196 371 D C 2.416 178.655 176.300 -0.101 0.000 0.992 371 D CA 1.848 55.803 54.000 -0.075 0.000 0.833 371 D CB -0.916 39.850 40.800 -0.057 0.000 0.954 371 D HN 0.891 nan 8.370 nan 0.000 0.455 372 A N -0.237 122.549 122.820 -0.058 0.000 1.933 372 A HA -0.132 4.190 4.320 0.003 0.000 0.218 372 A C 2.238 179.794 177.584 -0.047 0.000 1.175 372 A CA 1.943 53.953 52.037 -0.046 0.000 0.628 372 A CB -0.406 18.586 19.000 -0.012 0.000 0.814 372 A HN 0.577 nan 8.150 nan 0.000 0.444 373 Q N -0.724 119.048 119.800 -0.048 0.000 2.049 373 Q HA -0.028 4.314 4.340 0.003 0.000 0.198 373 Q C 2.442 178.357 176.000 -0.142 0.000 0.971 373 Q CA 1.218 56.981 55.803 -0.068 0.000 0.833 373 Q CB -0.398 28.262 28.738 -0.129 0.000 0.896 373 Q HN 0.656 nan 8.270 nan 0.000 0.434 374 A N 1.476 124.176 122.820 -0.200 0.000 1.986 374 A HA -0.292 4.030 4.320 0.003 0.000 0.220 374 A C 2.259 179.558 177.584 -0.476 0.000 1.171 374 A CA 2.338 54.108 52.037 -0.445 0.000 0.640 374 A CB -0.896 17.692 19.000 -0.688 0.000 0.811 374 A HN 0.373 nan 8.150 nan 0.000 0.451 375 K N 0.037 120.263 120.400 -0.290 0.000 2.007 375 K HA -0.108 4.214 4.320 0.003 0.000 0.206 375 K C 1.770 178.302 176.600 -0.114 0.000 1.047 375 K CA 1.651 57.812 56.287 -0.210 0.000 0.937 375 K CB -0.886 31.528 32.500 -0.144 0.000 0.718 375 K HN 0.723 nan 8.250 nan 0.000 0.438 376 E N 0.606 120.774 120.200 -0.054 0.000 2.070 376 E HA -0.132 4.220 4.350 0.003 0.000 0.197 376 E C 2.156 178.776 176.600 0.034 0.000 1.004 376 E CA 1.450 57.856 56.400 0.010 0.000 0.805 376 E CB -0.349 29.392 29.700 0.067 0.000 0.744 376 E HN 0.426 nan 8.360 nan 0.000 0.451 377 L N 0.759 122.005 121.223 0.039 0.000 2.083 377 L HA -0.165 4.177 4.340 0.003 0.000 0.209 377 L C 2.670 179.600 176.870 0.100 0.000 1.083 377 L CA 1.652 56.554 54.840 0.104 0.000 0.752 377 L CB -0.603 41.545 42.059 0.149 0.000 0.899 377 L HN 0.336 nan 8.230 nan 0.000 0.433 378 T N -4.716 109.864 114.554 0.043 0.000 3.067 378 T HA 0.005 4.357 4.350 0.003 0.000 0.261 378 T C 1.700 176.413 174.700 0.021 0.000 1.110 378 T CA 0.422 62.553 62.100 0.052 0.000 1.113 378 T CB -0.164 68.698 68.868 -0.010 0.000 0.917 378 T HN 0.051 nan 8.240 nan 0.000 0.499 379 V N 1.709 121.625 119.914 0.004 0.000 2.346 379 V HA 0.010 4.132 4.120 0.003 0.000 0.244 379 V C 3.507 179.617 176.094 0.027 0.000 1.037 379 V CA 1.983 64.288 62.300 0.008 0.000 1.029 379 V CB -1.106 30.716 31.823 -0.003 0.000 0.663 379 V HN 0.644 nan 8.190 nan 0.000 0.454 380 R N 0.112 120.637 120.500 0.042 0.000 2.075 380 R HA -0.080 4.262 4.340 0.003 0.000 0.232 380 R C 2.190 178.521 176.300 0.052 0.000 1.126 380 R CA 2.075 58.205 56.100 0.050 0.000 0.963 380 R CB -1.802 28.538 30.300 0.067 0.000 0.858 380 R HN 0.618 nan 8.270 nan 0.000 0.435 381 I N 0.653 121.262 120.570 0.065 0.000 2.614 381 I HA 0.122 4.295 4.170 0.003 0.000 0.258 381 I C 2.737 178.885 176.117 0.050 0.000 1.189 381 I CA 2.605 63.944 61.300 0.066 0.000 1.462 381 I CB -1.656 36.399 38.000 0.092 0.000 1.092 381 I HN 0.710 nan 8.210 nan 0.000 0.442 382 K N 0.818 121.244 120.400 0.043 0.000 2.029 382 K HA 0.089 4.411 4.320 0.003 0.000 0.205 382 K C 2.601 179.216 176.600 0.025 0.000 1.042 382 K CA 1.747 58.053 56.287 0.032 0.000 0.949 382 K CB -1.472 31.044 32.500 0.025 0.000 0.740 382 K HN 0.880 nan 8.250 nan 0.000 0.442 383 K N 0.619 121.033 120.400 0.023 0.000 2.442 383 K HA 0.070 4.392 4.320 0.003 0.000 0.200 383 K C 2.069 178.682 176.600 0.021 0.000 1.045 383 K CA 1.728 58.026 56.287 0.020 0.000 0.937 383 K CB -0.850 31.661 32.500 0.019 0.000 0.757 383 K HN 0.390 nan 8.250 nan 0.000 0.474 384 L N -0.836 120.403 121.223 0.026 0.000 2.185 384 L HA 0.400 4.742 4.340 0.003 0.000 0.198 384 L C 2.787 179.670 176.870 0.021 0.000 1.079 384 L CA 1.693 56.548 54.840 0.025 0.000 0.780 384 L CB -0.534 41.544 42.059 0.031 0.000 0.955 384 L HN 0.257 nan 8.230 nan 0.000 0.462 385 A N -0.269 122.564 122.820 0.022 0.000 2.019 385 A HA -0.168 4.154 4.320 0.003 0.000 0.219 385 A C 2.037 179.629 177.584 0.014 0.000 1.164 385 A CA 1.997 54.045 52.037 0.018 0.000 0.644 385 A CB -1.676 17.336 19.000 0.020 0.000 0.805 385 A HN 0.595 nan 8.150 nan 0.000 0.449 386 D N -0.923 119.486 120.400 0.015 0.000 2.224 386 D HA 0.241 4.883 4.640 0.003 0.000 0.205 386 D C 1.834 178.141 176.300 0.010 0.000 0.965 386 D CA 1.642 55.649 54.000 0.012 0.000 0.852 386 D CB -0.684 40.123 40.800 0.012 0.000 0.947 386 D HN 0.703 nan 8.370 nan 0.000 0.494 387 V N -1.004 118.917 119.914 0.012 0.000 2.878 387 V HA 0.421 4.543 4.120 0.003 0.000 0.250 387 V C 1.327 177.427 176.094 0.009 0.000 1.075 387 V CA 1.386 63.692 62.300 0.010 0.000 1.096 387 V CB -0.066 31.764 31.823 0.012 0.000 0.724 387 V HN 0.498 nan 8.190 nan 0.000 0.467 388 R N -0.447 120.059 120.500 0.010 0.000 2.644 388 R HA 0.332 4.675 4.340 0.003 0.000 0.257 388 R C -0.736 175.568 176.300 0.007 0.000 1.082 388 R CA 0.146 56.251 56.100 0.007 0.000 0.927 388 R CB 1.061 31.366 30.300 0.009 0.000 1.258 388 R HN 0.230 nan 8.270 nan 0.000 0.459 389 T N 2.734 117.290 114.554 0.003 0.000 2.792 389 T HA 0.309 4.661 4.350 0.003 0.000 0.286 389 T C 0.812 175.511 174.700 -0.002 0.000 0.970 389 T CA 0.378 62.478 62.100 -0.000 0.000 1.187 389 T CB -0.450 68.415 68.868 -0.004 0.000 0.915 389 T HN 0.545 nan 8.240 nan 0.000 0.529 390 L N 3.780 125.004 121.223 0.000 0.000 2.499 390 L HA 0.695 5.037 4.340 0.003 0.000 0.281 390 L C 0.879 177.742 176.870 -0.010 0.000 1.234 390 L CA -0.091 54.750 54.840 0.001 0.000 0.839 390 L CB -1.213 40.850 42.059 0.007 0.000 1.104 390 L HN 1.252 nan 8.230 nan 0.000 0.500 391 A N 2.428 125.243 122.820 -0.009 0.000 2.401 391 A HA 0.644 4.966 4.320 0.003 0.000 0.310 391 A C 1.028 178.600 177.584 -0.020 0.000 1.075 391 A CA -0.008 52.015 52.037 -0.024 0.000 0.746 391 A CB 1.308 20.296 19.000 -0.019 0.000 1.277 391 A HN 1.218 nan 8.150 nan 0.000 0.425 392 M N 0.422 119.997 119.600 -0.043 0.000 2.143 392 M HA -0.242 4.240 4.480 0.003 0.000 0.258 392 M C 0.936 177.241 176.300 0.007 0.000 1.071 392 M CA 2.610 57.892 55.300 -0.030 0.000 1.088 392 M CB -0.368 32.192 32.600 -0.067 0.000 1.360 392 M HN 0.968 nan 8.290 nan 0.000 0.404 393 D N 0.318 120.733 120.400 0.025 0.000 2.178 393 D HA -0.175 4.468 4.640 0.003 0.000 0.201 393 D C 1.408 177.731 176.300 0.038 0.000 0.980 393 D CA 1.348 55.380 54.000 0.053 0.000 0.842 393 D CB -0.321 40.522 40.800 0.071 0.000 0.948 393 D HN 0.419 nan 8.370 nan 0.000 0.472 394 D N 0.010 120.426 120.400 0.028 0.000 2.218 394 D HA -0.098 4.544 4.640 0.003 0.000 0.204 394 D C 2.133 178.454 176.300 0.035 0.000 0.976 394 D CA 0.341 54.360 54.000 0.031 0.000 0.853 394 D CB -0.159 40.657 40.800 0.026 0.000 0.939 394 D HN 0.134 nan 8.370 nan 0.000 0.481 395 V N 1.286 121.215 119.914 0.025 0.000 2.261 395 V HA -0.218 3.904 4.120 0.003 0.000 0.246 395 V C 2.021 178.134 176.094 0.031 0.000 1.047 395 V CA 1.752 64.064 62.300 0.020 0.000 1.015 395 V CB -0.327 31.494 31.823 -0.004 0.000 0.642 395 V HN 0.062 nan 8.190 nan 0.000 0.446 396 D N -0.690 119.727 120.400 0.030 0.000 2.178 396 D HA -0.140 4.502 4.640 0.003 0.000 0.202 396 D C 2.306 178.634 176.300 0.047 0.000 0.974 396 D CA 0.921 54.942 54.000 0.035 0.000 0.841 396 D CB -0.146 40.672 40.800 0.029 0.000 0.953 396 D HN 0.211 nan 8.370 nan 0.000 0.478 397 R N 0.777 121.305 120.500 0.046 0.000 2.066 397 R HA -0.108 4.234 4.340 0.003 0.000 0.232 397 R C 2.188 178.523 176.300 0.057 0.000 1.131 397 R CA 1.525 57.653 56.100 0.046 0.000 0.955 397 R CB -0.720 29.606 30.300 0.043 0.000 0.851 397 R HN 0.198 nan 8.270 nan 0.000 0.432 398 V N -1.396 118.562 119.914 0.073 0.000 2.809 398 V HA 0.027 4.149 4.120 0.003 0.000 0.256 398 V C 1.886 178.086 176.094 0.177 0.000 1.080 398 V CA 1.390 63.754 62.300 0.107 0.000 1.102 398 V CB -0.483 31.407 31.823 0.111 0.000 0.705 398 V HN 0.231 nan 8.190 nan 0.000 0.475 399 L N -0.254 121.064 121.223 0.158 0.000 2.509 399 L HA 0.160 4.502 4.340 0.003 0.000 0.222 399 L C 2.755 179.735 176.870 0.182 0.000 1.123 399 L CA 0.798 55.783 54.840 0.240 0.000 0.856 399 L CB -0.453 41.684 42.059 0.130 0.000 0.985 399 L HN 0.307 nan 8.230 nan 0.000 0.456 400 R N 1.104 121.647 120.500 0.070 0.000 2.096 400 R HA -0.247 4.095 4.340 0.003 0.000 0.240 400 R C 1.887 178.135 176.300 -0.087 0.000 1.139 400 R CA 2.079 58.186 56.100 0.013 0.000 0.952 400 R CB -0.105 30.202 30.300 0.012 0.000 0.854 400 R HN 0.416 nan 8.270 nan 0.000 0.436 401 E N -0.877 119.177 120.200 -0.243 0.000 2.187 401 E HA -0.202 4.150 4.350 0.003 0.000 0.199 401 E C -0.129 175.996 176.600 -0.792 0.000 1.004 401 E CA 1.069 57.157 56.400 -0.520 0.000 0.813 401 E CB -0.191 29.010 29.700 -0.831 0.000 0.736 401 E HN 0.371 nan 8.360 nan 0.000 0.468 402 Y N 0.237 120.345 120.300 -0.319 0.000 2.310 402 Y HA 0.217 4.768 4.550 0.001 0.000 0.326 402 Y C 0.710 176.396 175.900 -0.357 0.000 1.151 402 Y CA -0.471 57.399 58.100 -0.385 0.000 1.195 402 Y CB 0.723 39.102 38.460 -0.134 0.000 1.210 402 Y HN -0.022 nan 8.280 nan 0.000 0.483 403 H N 0.364 119.551 119.070 0.196 0.000 2.731 403 H HA 0.772 5.331 4.556 0.004 0.000 0.368 403 H C -0.428 174.973 175.328 0.123 0.000 1.168 403 H CA -1.160 54.961 56.048 0.121 0.000 1.181 403 H CB 1.607 31.419 29.762 0.083 0.000 1.743 403 H HN 0.771 nan 8.280 nan 0.000 0.547 404 A N 0.000 122.960 122.820 0.234 0.000 2.254 404 A HA 0.000 4.322 4.320 0.003 0.000 0.244 404 A CA 0.000 52.141 52.037 0.173 0.000 0.836 404 A CB 0.000 19.079 19.000 0.132 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486