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 2p6e_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNDDT SKFTXXXXXX XXDHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.320 176.300 0.034 0.000 2.045 5 D CA 0.000 54.026 54.000 0.043 0.000 0.868 5 D CB 0.000 40.821 40.800 0.034 0.000 0.688 6 K N 1.562 121.982 120.400 0.033 0.000 2.365 6 K HA 0.245 4.565 4.320 0.000 0.000 0.199 6 K C 1.676 178.296 176.600 0.033 0.000 1.045 6 K CA 0.876 57.178 56.287 0.026 0.000 0.962 6 K CB 0.082 32.597 32.500 0.025 0.000 0.759 6 K HN 0.241 nan 8.250 nan 0.000 0.469 7 A N 1.374 124.230 122.820 0.059 0.000 2.016 7 A HA -0.065 4.255 4.320 0.000 0.000 0.217 7 A C 2.137 179.743 177.584 0.036 0.000 1.162 7 A CA 0.995 53.093 52.037 0.101 0.000 0.662 7 A CB -0.145 18.955 19.000 0.167 0.000 0.812 7 A HN 0.209 nan 8.150 nan 0.000 0.450 8 K N -0.147 120.267 120.400 0.023 0.000 2.296 8 K HA -0.006 4.314 4.320 0.000 0.000 0.200 8 K C 1.823 178.377 176.600 -0.077 0.000 1.048 8 K CA 0.758 57.032 56.287 -0.022 0.000 0.966 8 K CB -0.048 32.472 32.500 0.034 0.000 0.754 8 K HN 0.353 nan 8.250 nan 0.000 0.466 9 K N 0.358 120.725 120.400 -0.054 0.000 2.025 9 K HA -0.101 4.219 4.320 0.000 0.000 0.207 9 K C 1.989 178.526 176.600 -0.105 0.000 1.049 9 K CA 1.040 57.291 56.287 -0.060 0.000 0.933 9 K CB -0.055 32.428 32.500 -0.029 0.000 0.714 9 K HN 0.069 nan 8.250 nan 0.000 0.438 10 L N 1.300 122.451 121.223 -0.121 0.000 2.083 10 L HA -0.181 4.159 4.340 0.000 0.000 0.209 10 L C 2.467 179.127 176.870 -0.350 0.000 1.083 10 L CA 1.417 56.164 54.840 -0.155 0.000 0.752 10 L CB -0.347 41.678 42.059 -0.057 0.000 0.899 10 L HN 0.258 nan 8.230 nan 0.000 0.433 11 E N -0.155 119.665 120.200 -0.634 0.000 2.085 11 E HA -0.249 4.101 4.350 0.000 0.000 0.194 11 E C 1.917 178.297 176.600 -0.368 0.000 0.994 11 E CA 1.342 57.202 56.400 -0.901 0.000 0.801 11 E CB 0.046 29.216 29.700 -0.883 0.000 0.743 11 E HN 0.510 nan 8.360 nan 0.000 0.453 12 N N 0.318 118.887 118.700 -0.219 0.000 2.106 12 N HA -0.143 4.597 4.740 0.000 0.000 0.188 12 N C 1.954 177.407 175.510 -0.094 0.000 1.029 12 N CA 0.782 53.765 53.050 -0.112 0.000 0.848 12 N CB -0.288 38.156 38.487 -0.071 0.000 1.007 12 N HN 0.133 nan 8.380 nan 0.000 0.423 13 L N 1.024 122.188 121.223 -0.099 0.000 2.081 13 L HA -0.142 4.198 4.340 0.000 0.000 0.212 13 L C 2.187 179.008 176.870 -0.082 0.000 1.080 13 L CA 0.958 55.752 54.840 -0.076 0.000 0.754 13 L CB -0.748 41.271 42.059 -0.066 0.000 0.893 13 L HN 0.158 nan 8.230 nan 0.000 0.433 14 L N -0.787 120.372 121.223 -0.107 0.000 2.056 14 L HA -0.169 4.171 4.340 0.000 0.000 0.207 14 L C 2.406 179.230 176.870 -0.077 0.000 1.078 14 L CA 1.665 56.451 54.840 -0.090 0.000 0.749 14 L CB -0.637 41.373 42.059 -0.082 0.000 0.901 14 L HN 0.207 nan 8.230 nan 0.000 0.433 15 K N -0.914 119.450 120.400 -0.061 0.000 2.097 15 K HA -0.126 4.194 4.320 0.000 0.000 0.206 15 K C 1.961 178.545 176.600 -0.027 0.000 1.049 15 K CA 1.280 57.555 56.287 -0.021 0.000 0.933 15 K CB -0.189 32.309 32.500 -0.003 0.000 0.717 15 K HN 0.320 nan 8.250 nan 0.000 0.442 16 L N 0.255 121.453 121.223 -0.041 0.000 2.179 16 L HA -0.120 4.220 4.340 0.000 0.000 0.208 16 L C 2.078 178.917 176.870 -0.052 0.000 1.096 16 L CA 0.326 55.148 54.840 -0.030 0.000 0.779 16 L CB -0.296 41.747 42.059 -0.026 0.000 0.922 16 L HN 0.075 nan 8.230 nan 0.000 0.443 17 L N -0.326 120.838 121.223 -0.098 0.000 2.083 17 L HA -0.196 4.144 4.340 0.000 0.000 0.209 17 L C 2.347 179.039 176.870 -0.298 0.000 1.083 17 L CA 1.747 56.488 54.840 -0.165 0.000 0.752 17 L CB -0.405 41.541 42.059 -0.189 0.000 0.899 17 L HN 0.289 nan 8.230 nan 0.000 0.433 18 Q N -1.037 118.592 119.800 -0.285 0.000 2.319 18 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 18 Q C 0.355 176.409 176.000 0.091 0.000 0.896 18 Q CA -0.321 55.265 55.803 -0.362 0.000 0.942 18 Q CB 0.398 29.002 28.738 -0.223 0.000 1.083 18 Q HN 0.322 nan 8.270 nan 0.000 0.510 19 L N 3.235 124.497 121.223 0.065 0.000 2.513 19 L HA -0.019 4.321 4.340 0.000 0.000 0.272 19 L C -0.174 176.798 176.870 0.170 0.000 1.187 19 L CA 0.336 55.241 54.840 0.109 0.000 0.895 19 L CB 0.195 42.288 42.059 0.058 0.000 1.147 19 L HN 0.265 nan 8.230 nan 0.000 0.483 20 N N 2.325 121.121 118.700 0.160 0.000 3.378 20 N HA 0.141 4.881 4.740 0.000 0.000 0.294 20 N C -1.286 174.284 175.510 0.100 0.000 1.544 20 N CA -0.804 52.332 53.050 0.143 0.000 0.872 20 N CB 0.599 39.196 38.487 0.183 0.000 1.670 20 N HN 0.383 nan 8.380 nan 0.000 0.551 21 N N 0.477 119.224 118.700 0.079 0.000 2.714 21 N HA 0.087 4.827 4.740 0.000 0.000 0.298 21 N C -1.093 174.449 175.510 0.054 0.000 1.298 21 N CA -0.143 52.940 53.050 0.056 0.000 1.007 21 N CB -0.208 38.302 38.487 0.038 0.000 1.318 21 N HN 0.425 nan 8.380 nan 0.000 0.516 22 D N 0.475 120.922 120.400 0.079 0.000 2.424 22 D HA -0.039 4.601 4.640 0.000 0.000 0.244 22 D C 0.628 176.976 176.300 0.081 0.000 1.134 22 D CA 0.384 54.436 54.000 0.086 0.000 0.881 22 D CB 1.402 42.279 40.800 0.129 0.000 1.191 22 D HN 0.183 nan 8.370 nan 0.000 0.445 23 D N 0.977 121.428 120.400 0.083 0.000 2.455 23 D HA -0.005 4.635 4.640 0.000 0.000 0.228 23 D C 1.354 177.768 176.300 0.191 0.000 1.070 23 D CA 0.514 54.578 54.000 0.106 0.000 0.881 23 D CB 0.594 41.444 40.800 0.083 0.000 1.087 23 D HN 0.344 nan 8.370 nan 0.000 0.498 24 T N -0.950 113.749 114.554 0.243 0.000 2.590 24 T HA 0.045 4.395 4.350 0.000 0.000 0.257 24 T C 0.474 175.343 174.700 0.282 0.000 1.080 24 T CA 0.749 63.071 62.100 0.370 0.000 1.180 24 T CB -0.202 68.883 68.868 0.362 0.000 0.865 24 T HN -0.078 nan 8.240 nan 0.000 0.403 25 S N 1.128 116.971 115.700 0.238 0.000 2.673 25 S HA 0.522 4.992 4.470 0.000 0.000 0.256 25 S C -0.928 173.781 174.600 0.182 0.000 1.141 25 S CA -0.735 57.570 58.200 0.175 0.000 1.109 25 S CB 1.164 64.439 63.200 0.125 0.000 1.101 25 S HN 0.318 nan 8.310 nan 0.000 0.471 26 K N 2.592 123.102 120.400 0.182 0.000 2.651 26 K HA 0.313 4.633 4.320 0.000 0.000 0.259 26 K C -1.966 174.766 176.600 0.219 0.000 1.017 26 K CA -0.420 55.987 56.287 0.200 0.000 0.897 26 K CB 0.901 33.505 32.500 0.174 0.000 1.262 26 K HN 0.452 nan 8.250 nan 0.000 0.460 27 F N 3.785 123.783 119.950 0.081 0.000 2.334 27 F HA 0.344 4.871 4.527 0.000 0.000 0.365 27 F C -0.342 175.505 175.800 0.078 0.000 1.124 27 F CA 0.375 58.415 58.000 0.067 0.000 1.166 27 F CB 0.833 39.869 39.000 0.061 0.000 1.355 27 F HN 0.351 nan 8.300 nan 0.000 0.532 38 H N 1.783 120.983 119.070 0.216 0.000 2.748 38 H HA -0.146 4.410 4.556 0.000 0.000 0.322 38 H C 0.731 176.193 175.328 0.223 0.000 1.208 38 H CA 0.837 57.055 56.048 0.283 0.000 1.151 38 H CB -0.715 29.235 29.762 0.313 0.000 1.505 38 H HN 0.562 nan 8.280 nan 0.000 0.429 39 K N -0.637 119.912 120.400 0.249 0.000 2.283 39 K HA -0.075 4.245 4.320 0.000 0.000 0.202 39 K C 1.890 178.604 176.600 0.190 0.000 1.048 39 K CA 1.334 57.730 56.287 0.183 0.000 0.948 39 K CB 0.040 32.617 32.500 0.130 0.000 0.742 39 K HN 0.244 nan 8.250 nan 0.000 0.458 40 F N -0.655 119.326 119.950 0.051 0.000 2.274 40 F HA 0.025 4.552 4.527 0.000 0.000 0.288 40 F C 1.440 177.199 175.800 -0.068 0.000 1.069 40 F CA 0.554 58.503 58.000 -0.085 0.000 1.343 40 F CB -0.290 38.558 39.000 -0.254 0.000 1.089 40 F HN -0.051 nan 8.300 nan 0.000 0.517 41 W N 2.232 123.496 121.300 -0.061 0.000 2.421 41 W HA -0.084 4.576 4.660 0.000 0.000 0.270 41 W C 2.534 178.946 176.519 -0.178 0.000 1.233 41 W CA 1.304 58.528 57.345 -0.202 0.000 1.226 41 W CB -0.281 29.181 29.460 0.004 0.000 1.121 41 W HN 0.060 nan 8.180 nan 0.000 0.579 42 R N 0.183 120.751 120.500 0.114 0.000 2.189 42 R HA -0.093 4.247 4.340 0.000 0.000 0.223 42 R C 1.612 177.897 176.300 -0.025 0.000 1.092 42 R CA 1.737 57.873 56.100 0.059 0.000 0.989 42 R CB -1.463 28.892 30.300 0.091 0.000 0.876 42 R HN 0.157 nan 8.270 nan 0.000 0.457 43 T N -2.184 112.298 114.554 -0.120 0.000 3.194 43 T HA 0.090 4.440 4.350 0.000 0.000 0.251 43 T C 0.280 174.873 174.700 -0.179 0.000 1.132 43 T CA -0.198 61.814 62.100 -0.146 0.000 1.028 43 T CB 0.138 68.909 68.868 -0.162 0.000 0.976 43 T HN 0.106 nan 8.240 nan 0.000 0.535 44 Q N 1.977 121.681 119.800 -0.159 0.000 2.345 44 Q HA 0.381 4.721 4.340 0.000 0.000 0.268 44 Q C -2.826 173.137 176.000 -0.061 0.000 1.054 44 Q CA -2.691 53.064 55.803 -0.079 0.000 0.835 44 Q CB 1.993 30.734 28.738 0.005 0.000 1.339 44 Q HN 0.108 nan 8.270 nan 0.000 0.447 45 P HA 0.061 nan 4.420 nan 0.000 0.237 45 P C -0.469 176.642 177.300 -0.315 0.000 1.788 45 P CA 0.016 62.945 63.100 -0.284 0.000 1.061 45 P CB -0.240 31.234 31.700 -0.376 0.000 1.967 46 V N -1.025 118.816 119.914 -0.121 0.000 2.769 46 V HA 0.500 4.620 4.120 0.000 0.000 0.312 46 V C 0.406 176.453 176.094 -0.079 0.000 1.061 46 V CA -1.567 60.698 62.300 -0.059 0.000 0.931 46 V CB 2.232 34.071 31.823 0.026 0.000 1.010 46 V HN 0.090 nan 8.190 nan 0.000 0.433 47 K N 1.546 121.906 120.400 -0.067 0.000 2.542 47 K HA -0.002 4.318 4.320 0.000 0.000 0.276 47 K C -0.624 175.880 176.600 -0.159 0.000 0.963 47 K CA 0.419 56.654 56.287 -0.087 0.000 0.975 47 K CB 0.421 32.884 32.500 -0.062 0.000 0.901 47 K HN 0.992 nan 8.250 nan 0.000 0.506 48 D N 1.664 121.984 120.400 -0.133 0.000 2.269 48 D HA 0.179 4.819 4.640 0.000 0.000 0.244 48 D C 0.847 177.079 176.300 -0.114 0.000 0.992 48 D CA -0.628 53.272 54.000 -0.166 0.000 0.894 48 D CB 0.767 41.532 40.800 -0.059 0.000 1.248 48 D HN 0.412 nan 8.370 nan 0.000 0.468 49 F N 0.424 120.368 119.950 -0.009 0.000 2.147 49 F HA -0.214 4.313 4.527 0.000 0.000 0.301 49 F C 1.950 177.748 175.800 -0.004 0.000 1.084 49 F CA 1.391 59.388 58.000 -0.006 0.000 1.268 49 F CB 0.153 39.151 39.000 -0.003 0.000 1.009 49 F HN 0.405 nan 8.300 nan 0.000 0.486 50 D N -0.229 120.276 120.400 0.175 0.000 2.424 50 D HA -0.021 4.619 4.640 0.000 0.000 0.220 50 D C 0.023 176.354 176.300 0.053 0.000 1.150 50 D CA -0.015 54.045 54.000 0.100 0.000 0.831 50 D CB -0.701 40.151 40.800 0.085 0.000 0.981 50 D HN 0.328 nan 8.370 nan 0.000 0.500 51 E N 1.501 121.722 120.200 0.034 0.000 2.129 51 E HA 0.084 4.434 4.350 0.000 0.000 0.283 51 E C -0.374 176.230 176.600 0.006 0.000 1.080 51 E CA -0.498 55.907 56.400 0.008 0.000 0.867 51 E CB 0.714 30.405 29.700 -0.015 0.000 1.056 51 E HN -0.009 nan 8.360 nan 0.000 0.404 52 K N 3.414 123.817 120.400 0.005 0.000 2.218 52 K HA 0.292 4.612 4.320 0.000 0.000 0.276 52 K C -1.144 175.451 176.600 -0.008 0.000 1.022 52 K CA -0.516 55.772 56.287 0.002 0.000 0.946 52 K CB 1.497 33.999 32.500 0.004 0.000 1.000 52 K HN 0.370 nan 8.250 nan 0.000 0.468 53 V N 4.841 124.750 119.914 -0.008 0.000 2.577 53 V HA 0.274 4.394 4.120 0.000 0.000 0.303 53 V C -0.191 175.896 176.094 -0.012 0.000 1.042 53 V CA -0.466 61.825 62.300 -0.016 0.000 0.872 53 V CB 1.847 33.659 31.823 -0.018 0.000 0.998 53 V HN 0.694 nan 8.190 nan 0.000 0.423 54 V N 4.257 124.160 119.914 -0.018 0.000 2.743 54 V HA 0.297 4.417 4.120 0.000 0.000 0.237 54 V C 1.077 177.159 176.094 -0.019 0.000 1.113 54 V CA 0.792 63.083 62.300 -0.014 0.000 1.141 54 V CB -0.043 31.771 31.823 -0.014 0.000 0.873 54 V HN 0.904 nan 8.190 nan 0.000 0.486 55 E N 1.945 122.126 120.200 -0.031 0.000 2.180 55 E HA 0.134 4.484 4.350 0.000 0.000 0.283 55 E C -0.606 175.955 176.600 -0.065 0.000 1.061 55 E CA -0.143 56.232 56.400 -0.043 0.000 0.861 55 E CB 0.538 30.208 29.700 -0.051 0.000 1.056 55 E HN 0.526 nan 8.360 nan 0.000 0.407 56 E N 2.662 122.831 120.200 -0.051 0.000 2.227 56 E HA 0.520 4.870 4.350 0.000 0.000 0.282 56 E C -0.132 176.327 176.600 -0.234 0.000 1.015 56 E CA -0.376 55.977 56.400 -0.079 0.000 0.823 56 E CB 1.666 31.417 29.700 0.084 0.000 1.081 56 E HN 0.693 nan 8.360 nan 0.000 0.396 57 G N 3.042 111.484 108.800 -0.597 0.000 2.430 57 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 57 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 57 G C -3.045 171.321 174.900 -0.891 0.000 1.330 57 G CA -1.011 43.639 45.100 -0.752 0.000 0.813 57 G HN 0.227 nan 8.290 nan 0.000 0.487 58 P HA 0.322 nan 4.420 nan 0.000 0.268 58 P C 0.531 177.750 177.300 -0.135 0.000 1.208 58 P CA -0.179 62.859 63.100 -0.102 0.000 0.777 58 P CB 0.949 32.712 31.700 0.105 0.000 0.875 59 I N -0.081 120.440 120.570 -0.081 0.000 2.364 59 I HA -0.003 4.167 4.170 0.000 0.000 0.241 59 I C 0.668 176.727 176.117 -0.097 0.000 1.082 59 I CA 0.895 62.132 61.300 -0.105 0.000 1.401 59 I CB -0.250 37.681 38.000 -0.115 0.000 1.126 59 I HN 0.267 nan 8.210 nan 0.000 0.429 60 D N 2.568 122.909 120.400 -0.099 0.000 2.382 60 D HA 0.059 4.699 4.640 0.000 0.000 0.240 60 D C -0.093 176.138 176.300 -0.116 0.000 1.146 60 D CA -0.046 53.894 54.000 -0.100 0.000 0.897 60 D CB 0.524 41.269 40.800 -0.093 0.000 1.197 60 D HN 0.183 nan 8.370 nan 0.000 0.432 61 K N 0.939 121.270 120.400 -0.116 0.000 2.380 61 K HA 0.272 4.592 4.320 0.000 0.000 0.267 61 K C -2.411 174.066 176.600 -0.206 0.000 0.990 61 K CA -1.225 54.983 56.287 -0.132 0.000 0.946 61 K CB -0.461 31.976 32.500 -0.105 0.000 0.937 61 K HN 0.048 nan 8.250 nan 0.000 0.491 62 P HA -0.022 nan 4.420 nan 0.000 0.263 62 P C -0.982 176.090 177.300 -0.380 0.000 1.175 62 P CA 0.377 63.280 63.100 -0.328 0.000 0.761 62 P CB 0.434 32.002 31.700 -0.219 0.000 0.794 63 K N 0.636 120.636 120.400 -0.667 0.000 2.409 63 K HA 0.711 5.031 4.320 0.000 0.000 0.252 63 K C -0.260 176.035 176.600 -0.508 0.000 1.036 63 K CA -0.762 55.199 56.287 -0.544 0.000 0.871 63 K CB 2.030 34.222 32.500 -0.513 0.000 1.374 63 K HN 0.470 nan 8.250 nan 0.000 0.459 64 T N -2.959 111.560 114.554 -0.059 0.000 2.901 64 T HA 0.338 4.688 4.350 0.000 0.000 0.293 64 T C -2.371 172.563 174.700 0.390 0.000 1.084 64 T CA -2.058 60.168 62.100 0.210 0.000 1.008 64 T CB 1.718 70.644 68.868 0.097 0.000 1.170 64 T HN 0.135 nan 8.240 nan 0.000 0.509 65 P HA -0.185 nan 4.420 nan 0.000 0.216 65 P C 1.442 178.818 177.300 0.126 0.000 1.157 65 P CA 1.625 64.837 63.100 0.186 0.000 0.880 65 P CB 0.057 31.821 31.700 0.108 0.000 0.791 66 E N -0.089 120.170 120.200 0.100 0.000 2.171 66 E HA -0.233 4.117 4.350 0.000 0.000 0.197 66 E C 1.316 177.955 176.600 0.065 0.000 0.997 66 E CA 1.662 58.100 56.400 0.063 0.000 0.810 66 E CB -0.869 28.859 29.700 0.046 0.000 0.738 66 E HN 0.210 nan 8.360 nan 0.000 0.467 67 D N -0.144 120.313 120.400 0.094 0.000 2.348 67 D HA -0.042 4.598 4.640 0.000 0.000 0.216 67 D C 0.121 176.478 176.300 0.096 0.000 0.970 67 D CA 0.451 54.502 54.000 0.086 0.000 0.889 67 D CB 0.140 40.991 40.800 0.086 0.000 0.912 67 D HN 0.233 nan 8.370 nan 0.000 0.524 68 I N 0.937 121.570 120.570 0.106 0.000 2.336 68 I HA 0.065 4.235 4.170 0.000 0.000 0.292 68 I C 0.829 176.963 176.117 0.027 0.000 0.991 68 I CA -0.800 60.542 61.300 0.070 0.000 1.227 68 I CB 1.231 39.263 38.000 0.054 0.000 1.366 68 I HN -0.251 nan 8.210 nan 0.000 0.466 69 S N 4.822 120.529 115.700 0.012 0.000 2.552 69 S HA -0.005 4.465 4.470 0.000 0.000 0.289 69 S C 0.798 175.384 174.600 -0.024 0.000 1.304 69 S CA -0.206 57.991 58.200 -0.004 0.000 1.063 69 S CB 0.180 63.376 63.200 -0.006 0.000 0.848 69 S HN 0.695 nan 8.310 nan 0.000 0.499 70 D N 3.089 123.475 120.400 -0.023 0.000 2.424 70 D HA 0.059 4.699 4.640 0.000 0.000 0.220 70 D C 0.091 176.366 176.300 -0.041 0.000 1.150 70 D CA -0.377 53.600 54.000 -0.038 0.000 0.831 70 D CB 0.031 40.812 40.800 -0.031 0.000 0.981 70 D HN 0.631 nan 8.370 nan 0.000 0.500 71 K N 1.160 121.540 120.400 -0.033 0.000 2.227 71 K HA 0.423 4.743 4.320 0.000 0.000 0.280 71 K C -2.870 173.698 176.600 -0.054 0.000 1.041 71 K CA -1.619 54.653 56.287 -0.025 0.000 0.905 71 K CB 1.251 33.751 32.500 -0.000 0.000 1.068 71 K HN -0.279 nan 8.250 nan 0.000 0.470 72 P HA 0.017 nan 4.420 nan 0.000 0.268 72 P C -0.508 176.792 177.300 -0.000 0.000 1.205 72 P CA -0.315 62.682 63.100 -0.171 0.000 0.771 72 P CB 0.399 31.985 31.700 -0.190 0.000 0.858 73 L N 5.510 126.725 121.223 -0.014 0.000 2.467 73 L HA 0.203 4.543 4.340 0.000 0.000 0.270 73 L C -1.822 175.254 176.870 0.345 0.000 1.205 73 L CA -1.043 53.885 54.840 0.146 0.000 0.828 73 L CB -0.615 41.503 42.059 0.099 0.000 1.101 73 L HN 0.341 nan 8.230 nan 0.000 0.479 74 P HA 0.211 nan 4.420 nan 0.000 0.271 74 P C -1.005 176.365 177.300 0.116 0.000 1.216 74 P CA -0.062 63.129 63.100 0.151 0.000 0.776 74 P CB 0.529 32.279 31.700 0.083 0.000 0.881 75 L N 2.183 123.429 121.223 0.038 0.000 2.322 75 L HA 0.430 4.770 4.340 0.000 0.000 0.269 75 L C 0.310 177.198 176.870 0.030 0.000 1.012 75 L CA -1.278 53.529 54.840 -0.055 0.000 0.815 75 L CB 0.914 42.834 42.059 -0.232 0.000 1.295 75 L HN 0.185 nan 8.230 nan 0.000 0.438 76 L N 0.792 122.063 121.223 0.080 0.000 2.506 76 L HA 0.046 4.386 4.340 0.000 0.000 0.281 76 L C 0.477 177.437 176.870 0.149 0.000 1.228 76 L CA -0.028 54.897 54.840 0.142 0.000 0.850 76 L CB 0.290 42.469 42.059 0.200 0.000 1.110 76 L HN 0.636 nan 8.230 nan 0.000 0.496 77 S N 2.308 118.026 115.700 0.030 0.000 2.702 77 S HA 0.230 4.700 4.470 0.000 0.000 0.314 77 S C 1.025 175.503 174.600 -0.204 0.000 1.244 77 S CA 0.446 58.611 58.200 -0.058 0.000 1.058 77 S CB 0.259 63.425 63.200 -0.057 0.000 0.783 77 S HN 1.011 nan 8.310 nan 0.000 0.503 78 S N 0.772 116.320 115.700 -0.253 0.000 1.732 78 S HA -0.113 4.357 4.470 0.000 0.000 0.248 78 S C 0.123 174.391 174.600 -0.554 0.000 1.076 78 S CA 0.173 58.104 58.200 -0.449 0.000 1.222 78 S CB -2.016 nan 63.200 nan 0.000 1.485 78 S HN 0.530 nan 8.310 nan 0.000 0.552 79 F N 2.097 121.959 119.950 -0.146 0.000 2.483 79 F HA 0.677 5.204 4.527 0.000 0.000 0.329 79 F C 0.429 176.083 175.800 -0.244 0.000 1.064 79 F CA -0.141 57.735 58.000 -0.206 0.000 0.986 79 F CB 1.559 40.396 39.000 -0.273 0.000 1.218 79 F HN 0.429 nan 8.300 nan 0.000 0.484 80 E N 0.168 120.330 120.200 -0.063 0.000 2.390 80 E HA 0.345 4.695 4.350 0.000 0.000 0.277 80 E C -2.150 174.325 176.600 -0.208 0.000 0.939 80 E CA -1.117 55.191 56.400 -0.154 0.000 0.769 80 E CB 1.284 30.968 29.700 -0.028 0.000 1.251 80 E HN 0.528 nan 8.360 nan 0.000 0.450 81 W N 1.926 123.248 121.300 0.037 0.000 2.253 81 W HA 0.365 5.025 4.660 0.000 0.000 0.322 81 W C 0.304 176.841 176.519 0.029 0.000 1.342 81 W CA -0.412 56.946 57.345 0.021 0.000 1.218 81 W CB 0.750 30.213 29.460 0.004 0.000 1.205 81 W HN 0.622 nan 8.180 nan 0.000 0.551 82 C N 0.974 120.440 119.300 0.278 0.000 2.614 82 C HA 0.849 5.309 4.460 0.000 0.000 0.320 82 C C 0.077 175.188 174.990 0.203 0.000 1.200 82 C CA -0.922 58.210 59.018 0.189 0.000 1.700 82 C CB 1.013 28.830 27.740 0.128 0.000 2.275 82 C HN 0.563 nan 8.230 nan 0.000 0.492 83 S N 1.629 117.422 115.700 0.156 0.000 2.608 83 S HA 0.703 5.173 4.470 0.000 0.000 0.291 83 S C -0.442 174.261 174.600 0.171 0.000 1.146 83 S CA -0.460 57.837 58.200 0.162 0.000 1.043 83 S CB 0.935 64.204 63.200 0.115 0.000 1.037 83 S HN 0.685 nan 8.310 nan 0.000 0.520 84 I N 2.570 123.280 120.570 0.233 0.000 2.362 84 I HA 0.266 4.436 4.170 0.000 0.000 0.289 84 I C -0.239 176.013 176.117 0.224 0.000 0.994 84 I CA -0.571 60.845 61.300 0.192 0.000 1.158 84 I CB 1.387 39.498 38.000 0.186 0.000 1.315 84 I HN 0.554 nan 8.210 nan 0.000 0.451 85 D N 5.949 126.443 120.400 0.158 0.000 2.339 85 D HA 0.165 4.805 4.640 0.000 0.000 0.241 85 D C 1.079 177.446 176.300 0.112 0.000 1.183 85 D CA -0.214 53.905 54.000 0.198 0.000 0.859 85 D CB 1.621 42.510 40.800 0.149 0.000 1.067 85 D HN 0.269 nan 8.370 nan 0.000 0.484 86 V N 3.588 123.551 119.914 0.082 0.000 2.407 86 V HA -0.176 3.944 4.120 0.000 0.000 0.248 86 V C 1.514 177.595 176.094 -0.022 0.000 1.055 86 V CA 1.413 63.653 62.300 -0.100 0.000 1.049 86 V CB -0.273 31.311 31.823 -0.398 0.000 0.662 86 V HN 0.592 nan 8.190 nan 0.000 0.455 87 D N 0.203 120.641 120.400 0.064 0.000 2.363 87 D HA -0.032 4.608 4.640 0.000 0.000 0.226 87 D C 0.782 177.123 176.300 0.068 0.000 1.020 87 D CA 0.376 54.425 54.000 0.080 0.000 0.892 87 D CB -0.340 40.541 40.800 0.134 0.000 0.900 87 D HN 0.526 nan 8.370 nan 0.000 0.531 88 N N 1.195 119.929 118.700 0.056 0.000 2.527 88 N HA 0.023 4.763 4.740 0.000 0.000 0.236 88 N C 1.230 176.750 175.510 0.017 0.000 0.999 88 N CA -0.425 52.648 53.050 0.038 0.000 0.935 88 N CB 0.600 39.109 38.487 0.038 0.000 1.132 88 N HN -0.192 nan 8.380 nan 0.000 0.511 89 K N 1.905 122.323 120.400 0.029 0.000 2.089 89 K HA -0.228 4.092 4.320 0.000 0.000 0.210 89 K C 1.183 177.784 176.600 0.002 0.000 1.048 89 K CA 1.143 57.453 56.287 0.038 0.000 0.926 89 K CB -0.010 32.520 32.500 0.050 0.000 0.714 89 K HN 0.540 nan 8.250 nan 0.000 0.448 90 K N 1.430 121.821 120.400 -0.015 0.000 2.001 90 K HA -0.136 4.184 4.320 0.000 0.000 0.208 90 K C 2.304 178.843 176.600 -0.101 0.000 1.048 90 K CA 1.437 57.696 56.287 -0.047 0.000 0.932 90 K CB -0.237 32.247 32.500 -0.025 0.000 0.715 90 K HN 0.298 nan 8.250 nan 0.000 0.437 91 Q N 0.507 120.261 119.800 -0.077 0.000 2.096 91 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 91 Q C 2.080 177.962 176.000 -0.198 0.000 0.982 91 Q CA 1.059 56.801 55.803 -0.100 0.000 0.850 91 Q CB -0.153 28.563 28.738 -0.036 0.000 0.901 91 Q HN 0.086 nan 8.270 nan 0.000 0.422 92 L N 1.066 122.178 121.223 -0.186 0.000 2.141 92 L HA -0.160 4.180 4.340 0.000 0.000 0.209 92 L C 2.068 178.594 176.870 -0.574 0.000 1.094 92 L CA 1.756 56.440 54.840 -0.260 0.000 0.763 92 L CB -0.382 41.643 42.059 -0.058 0.000 0.908 92 L HN 0.207 nan 8.230 nan 0.000 0.437 93 E N -0.940 118.897 120.200 -0.605 0.000 2.106 93 E HA -0.224 4.126 4.350 0.000 0.000 0.192 93 E C 1.578 177.653 176.600 -0.875 0.000 0.984 93 E CA 1.147 56.880 56.400 -1.111 0.000 0.806 93 E CB 0.051 29.498 29.700 -0.422 0.000 0.750 93 E HN 0.483 nan 8.360 nan 0.000 0.458 94 D N 0.143 120.257 120.400 -0.477 0.000 2.133 94 D HA -0.165 4.475 4.640 0.000 0.000 0.195 94 D C 1.994 178.065 176.300 -0.382 0.000 0.997 94 D CA 1.019 54.825 54.000 -0.323 0.000 0.840 94 D CB -0.177 40.503 40.800 -0.201 0.000 0.947 94 D HN 0.117 nan 8.370 nan 0.000 0.452 95 V N 1.264 120.850 119.914 -0.546 0.000 2.244 95 V HA -0.228 3.892 4.120 0.000 0.000 0.244 95 V C 2.265 178.095 176.094 -0.440 0.000 1.042 95 V CA 1.842 63.733 62.300 -0.682 0.000 1.006 95 V CB -0.758 30.395 31.823 -1.116 0.000 0.641 95 V HN 0.195 nan 8.190 nan 0.000 0.446 96 F N -0.300 119.565 119.950 -0.142 0.000 2.502 96 F HA 0.055 4.583 4.527 0.000 0.000 0.298 96 F C 1.929 177.777 175.800 0.081 0.000 1.111 96 F CA 0.520 58.582 58.000 0.104 0.000 1.445 96 F CB -1.621 37.550 39.000 0.286 0.000 1.081 96 F HN -0.031 nan 8.300 nan 0.000 0.558 97 V N 0.827 120.752 119.914 0.018 0.000 2.346 97 V HA -0.201 3.919 4.120 0.000 0.000 0.244 97 V C 2.513 178.651 176.094 0.072 0.000 1.037 97 V CA 1.444 63.799 62.300 0.092 0.000 1.029 97 V CB -0.679 31.141 31.823 -0.005 0.000 0.663 97 V HN 0.445 nan 8.190 nan 0.000 0.454 98 L N -0.238 120.985 121.223 0.000 0.000 2.013 98 L HA -0.191 4.149 4.340 0.000 0.000 0.212 98 L C 2.222 179.145 176.870 0.089 0.000 1.073 98 L CA 2.060 56.926 54.840 0.043 0.000 0.753 98 L CB -0.624 41.435 42.059 0.000 0.000 0.890 98 L HN 0.149 nan 8.230 nan 0.000 0.432 99 L N -0.660 120.610 121.223 0.078 0.000 1.988 99 L HA -0.179 4.161 4.340 0.000 0.000 0.207 99 L C 2.345 179.363 176.870 0.247 0.000 1.071 99 L CA 1.632 56.551 54.840 0.131 0.000 0.744 99 L CB -1.255 40.762 42.059 -0.071 0.000 0.893 99 L HN 0.357 nan 8.230 nan 0.000 0.433 100 N N 0.302 119.177 118.700 0.292 0.000 2.258 100 N HA -0.213 4.527 4.740 0.000 0.000 0.187 100 N C 1.703 177.326 175.510 0.187 0.000 1.012 100 N CA 1.238 54.453 53.050 0.276 0.000 0.870 100 N CB -0.127 38.519 38.487 0.266 0.000 0.977 100 N HN 0.453 nan 8.380 nan 0.000 0.434 101 E N -0.380 119.905 120.200 0.141 0.000 2.190 101 E HA 0.126 4.476 4.350 0.000 0.000 0.191 101 E C 0.830 177.450 176.600 0.033 0.000 0.978 101 E CA 0.393 56.834 56.400 0.069 0.000 0.839 101 E CB 0.192 29.918 29.700 0.044 0.000 0.787 101 E HN 0.380 nan 8.360 nan 0.000 0.473 102 N N -0.742 118.001 118.700 0.073 0.000 2.197 102 N HA -0.013 4.727 4.740 0.000 0.000 0.201 102 N C 0.904 176.492 175.510 0.131 0.000 1.148 102 N CA 0.071 53.140 53.050 0.032 0.000 0.883 102 N CB 0.395 38.861 38.487 -0.035 0.000 1.012 102 N HN 0.098 nan 8.380 nan 0.000 0.507 103 Y N 1.886 122.214 120.300 0.047 0.000 2.293 103 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 103 Y C 0.863 176.818 175.900 0.091 0.000 1.137 103 Y CA 0.654 58.781 58.100 0.045 0.000 1.202 103 Y CB 0.261 38.692 38.460 -0.047 0.000 0.990 103 Y HN -0.275 nan 8.280 nan 0.000 0.537 104 V N 2.422 122.432 119.914 0.160 0.000 2.385 104 V HA 0.038 4.158 4.120 0.000 0.000 0.269 104 V C 0.854 176.920 176.094 -0.047 0.000 1.043 104 V CA -0.757 61.553 62.300 0.016 0.000 0.906 104 V CB 1.301 32.970 31.823 -0.257 0.000 0.995 104 V HN 0.261 nan 8.190 nan 0.000 0.467 105 E N 2.765 122.958 120.200 -0.012 0.000 2.013 105 E HA -0.196 4.154 4.350 0.000 0.000 0.202 105 E C 0.822 177.407 176.600 -0.025 0.000 1.018 105 E CA 1.013 57.422 56.400 0.015 0.000 0.834 105 E CB -0.203 29.537 29.700 0.068 0.000 0.770 105 E HN 0.767 nan 8.360 nan 0.000 0.459 106 D N 1.001 121.366 120.400 -0.058 0.000 2.412 106 D HA -0.048 4.592 4.640 0.000 0.000 0.257 106 D C 1.036 177.267 176.300 -0.115 0.000 1.217 106 D CA 0.041 53.997 54.000 -0.074 0.000 0.897 106 D CB 0.594 41.350 40.800 -0.074 0.000 1.132 106 D HN -0.072 nan 8.370 nan 0.000 0.493 107 R N 2.968 123.423 120.500 -0.075 0.000 2.083 107 R HA -0.110 4.230 4.340 0.000 0.000 0.237 107 R C 0.333 176.580 176.300 -0.090 0.000 1.137 107 R CA 1.108 57.163 56.100 -0.075 0.000 0.951 107 R CB -0.150 30.125 30.300 -0.043 0.000 0.851 107 R HN 0.606 nan 8.270 nan 0.000 0.434 108 D N 0.256 120.613 120.400 -0.072 0.000 2.706 108 D HA 0.183 4.823 4.640 0.000 0.000 0.236 108 D C 0.771 177.030 176.300 -0.068 0.000 1.231 108 D CA 0.028 53.992 54.000 -0.060 0.000 0.828 108 D CB 0.660 41.440 40.800 -0.033 0.000 1.015 108 D HN 0.130 nan 8.370 nan 0.000 0.484 109 A N 0.138 122.875 122.820 -0.137 0.000 2.066 109 A HA 0.195 4.515 4.320 0.000 0.000 0.218 109 A C 1.951 179.527 177.584 -0.013 0.000 1.157 109 A CA 1.263 53.214 52.037 -0.143 0.000 0.670 109 A CB -0.120 18.619 19.000 -0.434 0.000 0.804 109 A HN 0.396 nan 8.150 nan 0.000 0.453 110 G N -2.294 106.479 108.800 -0.046 0.000 2.175 110 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 110 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 110 G C 0.085 175.093 174.900 0.180 0.000 0.982 110 G CA 0.395 45.541 45.100 0.078 0.000 0.641 110 G HN 1.593 nan 8.290 nan 0.000 0.527 111 F N -0.847 119.076 119.950 -0.044 0.000 2.619 111 F HA 0.917 5.444 4.527 0.000 0.000 0.308 111 F C -0.519 175.142 175.800 -0.232 0.000 1.097 111 F CA -1.858 56.067 58.000 -0.125 0.000 0.953 111 F CB 1.202 40.148 39.000 -0.090 0.000 1.287 111 F HN 0.040 nan 8.300 nan 0.000 0.446 112 R N 1.891 122.289 120.500 -0.170 0.000 2.854 112 R HA 0.477 4.817 4.340 0.000 0.000 0.271 112 R C -1.436 174.780 176.300 -0.140 0.000 0.996 112 R CA -1.060 54.946 56.100 -0.156 0.000 0.961 112 R CB 1.973 32.262 30.300 -0.019 0.000 1.182 112 R HN 0.726 nan 8.270 nan 0.000 0.479 113 F N 1.010 120.895 119.950 -0.108 0.000 2.496 113 F HA 0.090 4.617 4.527 0.000 0.000 0.344 113 F C 1.482 177.260 175.800 -0.038 0.000 1.155 113 F CA 0.655 58.662 58.000 0.012 0.000 1.302 113 F CB 0.442 39.379 39.000 -0.106 0.000 1.159 113 F HN 0.331 nan 8.300 nan 0.000 0.595 114 N N 2.973 121.707 118.700 0.056 0.000 2.844 114 N HA 0.142 4.882 4.740 0.000 0.000 0.268 114 N C -1.425 173.971 175.510 -0.190 0.000 1.574 114 N CA -0.352 52.676 53.050 -0.035 0.000 0.838 114 N CB 0.175 38.650 38.487 -0.020 0.000 1.177 114 N HN 0.482 nan 8.380 nan 0.000 0.495 115 Y N 1.123 121.356 120.300 -0.113 0.000 2.526 115 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 115 Y C 1.646 177.294 175.900 -0.421 0.000 1.156 115 Y CA 0.080 57.961 58.100 -0.366 0.000 1.419 115 Y CB 0.730 38.965 38.460 -0.376 0.000 1.250 115 Y HN 0.247 nan 8.280 nan 0.000 0.540 116 T N -0.959 113.436 114.554 -0.266 0.000 2.948 116 T HA 0.282 4.632 4.350 0.000 0.000 0.285 116 T C 0.869 175.366 174.700 -0.339 0.000 1.019 116 T CA -0.980 60.862 62.100 -0.430 0.000 1.013 116 T CB 1.607 70.364 68.868 -0.185 0.000 1.117 116 T HN 0.721 nan 8.240 nan 0.000 0.533 117 K N 0.505 120.683 120.400 -0.370 0.000 2.097 117 K HA -0.143 4.177 4.320 0.000 0.000 0.206 117 K C 1.592 178.257 176.600 0.108 0.000 1.049 117 K CA 1.529 57.870 56.287 0.090 0.000 0.933 117 K CB -0.317 32.294 32.500 0.186 0.000 0.717 117 K HN 0.572 nan 8.250 nan 0.000 0.442 118 E N 0.585 120.812 120.200 0.046 0.000 2.110 118 E HA -0.137 4.213 4.350 0.000 0.000 0.193 118 E C 1.614 178.293 176.600 0.132 0.000 0.988 118 E CA 1.214 57.656 56.400 0.069 0.000 0.804 118 E CB -0.299 29.421 29.700 0.034 0.000 0.745 118 E HN 0.406 nan 8.360 nan 0.000 0.458 119 F N -0.359 119.584 119.950 -0.011 0.000 2.084 119 F HA -0.091 4.436 4.527 0.000 0.000 0.296 119 F C 1.754 177.596 175.800 0.071 0.000 1.111 119 F CA 1.399 59.412 58.000 0.021 0.000 1.224 119 F CB -0.274 38.650 39.000 -0.126 0.000 0.991 119 F HN -0.007 nan 8.300 nan 0.000 0.471 120 F N 0.229 120.257 119.950 0.130 0.000 2.234 120 F HA -0.166 4.361 4.527 0.000 0.000 0.299 120 F C 2.248 177.952 175.800 -0.160 0.000 1.087 120 F CA 1.105 59.040 58.000 -0.110 0.000 1.340 120 F CB -0.651 38.281 39.000 -0.114 0.000 1.031 120 F HN 0.049 nan 8.300 nan 0.000 0.500 121 N N -0.517 118.255 118.700 0.120 0.000 2.272 121 N HA -0.256 4.484 4.740 0.000 0.000 0.185 121 N C 1.520 177.059 175.510 0.048 0.000 1.014 121 N CA 1.320 54.389 53.050 0.031 0.000 0.870 121 N CB -0.267 38.256 38.487 0.061 0.000 0.975 121 N HN 0.406 nan 8.380 nan 0.000 0.433 122 W N 0.581 121.795 121.300 -0.144 0.000 2.488 122 W HA 0.277 4.937 4.660 0.000 0.000 0.304 122 W C 2.216 178.677 176.519 -0.097 0.000 1.175 122 W CA 1.402 58.639 57.345 -0.181 0.000 1.365 122 W CB -0.826 28.467 29.460 -0.278 0.000 1.131 122 W HN 0.047 nan 8.180 nan 0.000 0.520 123 A N 0.509 123.056 122.820 -0.455 0.000 1.898 123 A HA -0.086 4.234 4.320 0.000 0.000 0.216 123 A C 2.000 179.433 177.584 -0.252 0.000 1.181 123 A CA 1.784 53.464 52.037 -0.595 0.000 0.620 123 A CB -0.967 17.806 19.000 -0.379 0.000 0.819 123 A HN 0.378 nan 8.150 nan 0.000 0.442 124 L N -1.318 119.799 121.223 -0.177 0.000 2.567 124 L HA 0.091 4.431 4.340 0.000 0.000 0.225 124 L C 1.093 177.737 176.870 -0.376 0.000 1.119 124 L CA 0.343 55.065 54.840 -0.196 0.000 0.871 124 L CB -0.071 41.694 42.059 -0.491 0.000 1.036 124 L HN 0.151 nan 8.230 nan 0.000 0.459 125 K N 0.496 120.614 120.400 -0.471 0.000 2.493 125 K HA 0.157 4.477 4.320 0.000 0.000 0.207 125 K C 0.605 176.876 176.600 -0.550 0.000 1.033 125 K CA -0.051 55.771 56.287 -0.775 0.000 1.161 125 K CB 0.721 32.967 32.500 -0.422 0.000 0.873 125 K HN 0.039 nan 8.250 nan 0.000 0.491 126 S N 2.669 118.105 115.700 -0.438 0.000 2.558 126 S HA 0.061 4.531 4.470 0.000 0.000 0.288 126 S C -2.402 172.120 174.600 -0.130 0.000 1.318 126 S CA -0.883 57.029 58.200 -0.480 0.000 1.056 126 S CB 0.286 63.367 63.200 -0.198 0.000 0.853 126 S HN 0.004 nan 8.310 nan 0.000 0.505 127 P HA 0.182 nan 4.420 nan 0.000 0.262 127 P C 0.802 178.110 177.300 0.013 0.000 1.182 127 P CA 1.284 64.372 63.100 -0.021 0.000 0.761 127 P CB 0.129 31.805 31.700 -0.039 0.000 0.795 128 G N 1.927 110.710 108.800 -0.027 0.000 2.176 128 G HA2 -0.155 3.805 3.960 0.000 0.000 0.232 128 G HA3 -0.155 3.805 3.960 0.000 0.000 0.232 128 G C -0.036 174.773 174.900 -0.151 0.000 0.986 128 G CA -0.292 44.743 45.100 -0.109 0.000 0.643 128 G HN 0.650 nan 8.290 nan 0.000 0.522 129 W N 1.187 122.398 121.300 -0.148 0.000 2.181 129 W HA 0.736 5.396 4.660 0.000 0.000 0.335 129 W C -0.444 175.907 176.519 -0.279 0.000 1.310 129 W CA -0.248 57.007 57.345 -0.150 0.000 1.226 129 W CB 0.470 29.914 29.460 -0.026 0.000 1.155 129 W HN -0.035 nan 8.180 nan 0.000 0.565 130 K N 3.506 123.688 120.400 -0.363 0.000 2.378 130 K HA 0.174 4.494 4.320 0.000 0.000 0.252 130 K C 0.990 177.430 176.600 -0.266 0.000 0.931 130 K CA -0.801 55.110 56.287 -0.627 0.000 0.794 130 K CB 2.590 34.483 32.500 -1.012 0.000 1.181 130 K HN 0.452 nan 8.250 nan 0.000 0.425 131 K N 0.357 120.663 120.400 -0.156 0.000 2.103 131 K HA -0.127 4.193 4.320 0.000 0.000 0.207 131 K C 0.438 177.082 176.600 0.072 0.000 1.048 131 K CA 1.243 57.626 56.287 0.160 0.000 0.930 131 K CB 0.169 32.754 32.500 0.141 0.000 0.716 131 K HN 0.385 nan 8.250 nan 0.000 0.444 132 D N -0.421 119.942 120.400 -0.062 0.000 2.378 132 D HA -0.083 4.557 4.640 0.000 0.000 0.227 132 D C 0.659 177.063 176.300 0.174 0.000 1.012 132 D CA 0.650 54.653 54.000 0.005 0.000 0.905 132 D CB 0.051 40.808 40.800 -0.071 0.000 0.895 132 D HN 0.341 nan 8.370 nan 0.000 0.532 133 W N 0.192 121.373 121.300 -0.199 0.000 3.127 133 W HA 0.100 4.760 4.660 0.000 0.000 0.344 133 W C 0.393 176.770 176.519 -0.238 0.000 1.151 133 W CA -0.333 56.864 57.345 -0.246 0.000 1.765 133 W CB -0.197 29.101 29.460 -0.270 0.000 1.085 133 W HN -0.001 nan 8.180 nan 0.000 0.596 134 H N 0.665 119.862 119.070 0.211 0.000 2.482 134 H HA 0.258 4.814 4.556 0.000 0.000 0.231 134 H C -0.081 175.294 175.328 0.078 0.000 1.612 134 H CA -0.826 55.300 56.048 0.130 0.000 1.279 134 H CB -0.453 29.480 29.762 0.286 0.000 1.562 134 H HN -0.195 nan 8.280 nan 0.000 0.553 135 I N 1.055 121.611 120.570 -0.024 0.000 2.634 135 I HA 0.297 4.467 4.170 0.000 0.000 0.284 135 I C 1.245 177.415 176.117 0.087 0.000 1.124 135 I CA 0.532 61.848 61.300 0.026 0.000 1.417 135 I CB 1.178 39.145 38.000 -0.057 0.000 1.396 135 I HN 0.476 nan 8.210 nan 0.000 0.571 136 G N 4.460 113.416 108.800 0.259 0.000 2.660 136 G HA2 0.676 4.636 3.960 0.000 0.000 0.294 136 G HA3 0.676 4.636 3.960 0.000 0.000 0.294 136 G C -1.693 173.333 174.900 0.210 0.000 1.369 136 G CA -0.516 44.747 45.100 0.272 0.000 0.912 136 G HN 0.368 nan 8.290 nan 0.000 0.479 137 V N 0.639 120.592 119.914 0.064 0.000 2.581 137 V HA 0.663 4.783 4.120 0.000 0.000 0.303 137 V C 0.053 176.140 176.094 -0.011 0.000 1.041 137 V CA -0.773 61.462 62.300 -0.107 0.000 0.907 137 V CB 1.703 33.322 31.823 -0.340 0.000 0.994 137 V HN 0.740 nan 8.190 nan 0.000 0.442 138 R N 1.901 122.408 120.500 0.011 0.000 2.750 138 R HA 0.641 4.981 4.340 0.000 0.000 0.281 138 R C -1.383 174.973 176.300 0.094 0.000 0.972 138 R CA -0.895 55.235 56.100 0.049 0.000 0.912 138 R CB 2.456 32.771 30.300 0.024 0.000 1.187 138 R HN 0.514 nan 8.270 nan 0.000 0.464 139 V N 3.810 123.758 119.914 0.057 0.000 2.479 139 V HA -0.036 4.084 4.120 0.000 0.000 0.281 139 V C 1.448 177.485 176.094 -0.095 0.000 1.031 139 V CA 0.322 62.578 62.300 -0.074 0.000 1.038 139 V CB 0.839 32.597 31.823 -0.109 0.000 0.981 139 V HN 0.758 nan 8.190 nan 0.000 0.478 140 K N 3.028 123.344 120.400 -0.141 0.000 2.001 140 K HA -0.235 4.085 4.320 0.000 0.000 0.214 140 K C 2.073 178.624 176.600 -0.081 0.000 1.050 140 K CA 2.254 58.482 56.287 -0.099 0.000 0.934 140 K CB -0.022 32.409 32.500 -0.115 0.000 0.718 140 K HN 0.788 nan 8.250 nan 0.000 0.443 141 E N -0.488 119.653 120.200 -0.099 0.000 2.047 141 E HA -0.153 4.197 4.350 0.000 0.000 0.191 141 E C 1.906 178.470 176.600 -0.060 0.000 0.987 141 E CA 1.764 58.118 56.400 -0.076 0.000 0.799 141 E CB 0.152 29.802 29.700 -0.084 0.000 0.752 141 E HN 0.480 nan 8.360 nan 0.000 0.449 142 T N -2.369 112.145 114.554 -0.066 0.000 3.014 142 T HA -0.038 4.312 4.350 0.000 0.000 0.263 142 T C 0.843 175.519 174.700 -0.039 0.000 1.078 142 T CA 0.378 62.447 62.100 -0.051 0.000 1.135 142 T CB 0.312 69.146 68.868 -0.056 0.000 0.895 142 T HN 0.052 nan 8.240 nan 0.000 0.480 143 Q N 0.027 119.803 119.800 -0.040 0.000 2.493 143 Q HA -0.133 4.207 4.340 0.000 0.000 0.260 143 Q C -0.129 175.859 176.000 -0.021 0.000 0.905 143 Q CA 0.688 56.476 55.803 -0.025 0.000 1.140 143 Q CB -1.823 26.904 28.738 -0.019 0.000 1.435 143 Q HN 0.742 nan 8.270 nan 0.000 0.581 144 K N 0.915 121.300 120.400 -0.026 0.000 2.298 144 K HA 0.299 4.619 4.320 0.000 0.000 0.280 144 K C -0.023 176.574 176.600 -0.005 0.000 1.032 144 K CA -0.402 55.871 56.287 -0.023 0.000 0.958 144 K CB 0.406 32.882 32.500 -0.041 0.000 0.978 144 K HN 0.088 nan 8.250 nan 0.000 0.472 145 L N 6.476 127.699 121.223 -0.000 0.000 2.278 145 L HA 0.096 4.436 4.340 0.000 0.000 0.287 145 L C 0.345 177.243 176.870 0.046 0.000 1.072 145 L CA 0.218 55.069 54.840 0.018 0.000 0.819 145 L CB 1.241 43.296 42.059 -0.007 0.000 1.176 145 L HN 0.590 nan 8.230 nan 0.000 0.435 146 V N 2.145 122.088 119.914 0.049 0.000 3.605 146 V HA 0.789 4.909 4.120 0.000 0.000 0.284 146 V C 0.433 176.569 176.094 0.070 0.000 1.386 146 V CA 0.486 62.825 62.300 0.065 0.000 1.053 146 V CB -0.357 31.475 31.823 0.014 0.000 0.857 146 V HN 0.854 nan 8.190 nan 0.000 0.436 147 A N 0.057 122.914 122.820 0.061 0.000 2.589 147 A HA 0.823 5.143 4.320 0.000 0.000 0.296 147 A C -1.759 175.939 177.584 0.190 0.000 1.062 147 A CA -0.400 51.681 52.037 0.073 0.000 0.686 147 A CB 2.124 21.090 19.000 -0.057 0.000 1.282 147 A HN 0.732 nan 8.150 nan 0.000 0.404 148 F N 1.235 121.198 119.950 0.021 0.000 2.628 148 F HA 0.806 5.333 4.527 0.000 0.000 0.309 148 F C -1.463 174.375 175.800 0.063 0.000 1.108 148 F CA -0.669 57.351 58.000 0.033 0.000 0.971 148 F CB 1.475 40.463 39.000 -0.019 0.000 1.279 148 F HN 0.723 nan 8.300 nan 0.000 0.441 149 I N 3.972 124.137 120.570 -0.675 0.000 2.752 149 I HA 0.547 4.717 4.170 0.000 0.000 0.295 149 I C -1.635 174.033 176.117 -0.747 0.000 1.219 149 I CA -0.163 60.814 61.300 -0.539 0.000 1.030 149 I CB 2.089 39.950 38.000 -0.233 0.000 1.259 149 I HN 0.598 nan 8.210 nan 0.000 0.423 150 S N 4.920 120.370 115.700 -0.418 0.000 2.536 150 S HA 0.949 5.419 4.470 0.000 0.000 0.298 150 S C -1.086 173.502 174.600 -0.021 0.000 1.083 150 S CA -0.252 57.876 58.200 -0.121 0.000 0.995 150 S CB 1.783 65.127 63.200 0.239 0.000 1.058 150 S HN 0.810 nan 8.310 nan 0.000 0.488 151 A N 3.298 126.133 122.820 0.024 0.000 2.422 151 A HA 0.788 5.108 4.320 0.000 0.000 0.302 151 A C -0.801 176.860 177.584 0.129 0.000 1.041 151 A CA -0.804 51.193 52.037 -0.066 0.000 0.708 151 A CB 0.789 19.543 19.000 -0.409 0.000 1.257 151 A HN 1.094 nan 8.150 nan 0.000 0.414 152 I N 0.042 120.689 120.570 0.129 0.000 2.608 152 I HA 0.769 4.939 4.170 0.000 0.000 0.295 152 I C -2.856 173.369 176.117 0.179 0.000 1.049 152 I CA -2.842 58.598 61.300 0.232 0.000 1.063 152 I CB 2.889 41.002 38.000 0.189 0.000 1.248 152 I HN 0.308 nan 8.210 nan 0.000 0.424 153 P HA 0.264 nan 4.420 nan 0.000 0.287 153 P C -0.649 176.700 177.300 0.083 0.000 1.281 153 P CA -0.155 63.073 63.100 0.212 0.000 0.781 153 P CB 1.581 33.462 31.700 0.301 0.000 0.903 154 V N 0.724 120.665 119.914 0.045 0.000 3.040 154 V HA 0.718 4.838 4.120 0.000 0.000 0.312 154 V C -0.530 175.569 176.094 0.008 0.000 1.115 154 V CA -0.764 61.529 62.300 -0.013 0.000 0.998 154 V CB 1.932 33.723 31.823 -0.053 0.000 1.042 154 V HN 0.383 nan 8.190 nan 0.000 0.433 155 T N 4.608 119.153 114.554 -0.014 0.000 2.753 155 T HA 0.605 4.955 4.350 0.000 0.000 0.297 155 T C -0.158 174.537 174.700 -0.009 0.000 0.981 155 T CA -0.190 61.915 62.100 0.010 0.000 0.956 155 T CB 0.517 69.403 68.868 0.029 0.000 0.936 155 T HN 0.634 nan 8.240 nan 0.000 0.463 156 L N 2.555 123.770 121.223 -0.013 0.000 2.371 156 L HA 0.560 4.900 4.340 0.000 0.000 0.272 156 L C 1.078 177.923 176.870 -0.043 0.000 1.124 156 L CA -0.654 54.168 54.840 -0.031 0.000 0.816 156 L CB 0.739 42.758 42.059 -0.067 0.000 1.129 156 L HN 0.744 nan 8.230 nan 0.000 0.448 157 G N 2.662 111.448 108.800 -0.023 0.000 2.504 157 G HA2 0.462 4.422 3.960 0.000 0.000 0.326 157 G HA3 0.462 4.422 3.960 0.000 0.000 0.326 157 G C -0.539 174.327 174.900 -0.057 0.000 1.073 157 G CA -0.255 44.828 45.100 -0.028 0.000 1.030 157 G HN 0.325 nan 8.290 nan 0.000 0.448 158 V N 3.567 123.414 119.914 -0.112 0.000 2.320 158 V HA 0.342 4.462 4.120 0.000 0.000 0.265 158 V C 1.048 177.116 176.094 -0.043 0.000 1.048 158 V CA -0.741 61.483 62.300 -0.126 0.000 0.865 158 V CB 0.253 31.885 31.823 -0.318 0.000 1.043 158 V HN 0.996 nan 8.190 nan 0.000 0.474 159 R N 4.063 124.549 120.500 -0.023 0.000 3.127 159 R HA -0.246 4.094 4.340 0.000 0.000 0.247 159 R C 1.355 177.650 176.300 -0.009 0.000 0.896 159 R CA 0.745 56.839 56.100 -0.009 0.000 0.624 159 R CB -1.244 29.061 30.300 0.008 0.000 1.154 159 R HN 1.440 nan 8.270 nan 0.000 0.474 160 G N 0.005 108.794 108.800 -0.019 0.000 2.609 160 G HA2 -0.408 3.552 3.960 0.000 0.000 0.235 160 G HA3 -0.408 3.552 3.960 0.000 0.000 0.235 160 G C 0.169 175.065 174.900 -0.007 0.000 1.177 160 G CA 0.746 45.834 45.100 -0.019 0.000 0.707 160 G HN 0.452 nan 8.290 nan 0.000 0.513 161 K N 1.456 121.861 120.400 0.007 0.000 2.401 161 K HA 0.331 4.651 4.320 0.000 0.000 0.278 161 K C 0.388 176.989 176.600 0.001 0.000 1.018 161 K CA 0.010 56.312 56.287 0.024 0.000 0.981 161 K CB 0.900 33.445 32.500 0.074 0.000 0.933 161 K HN 0.508 nan 8.250 nan 0.000 0.477 162 Q N 2.285 122.091 119.800 0.010 0.000 2.257 162 Q HA 0.302 4.642 4.340 0.000 0.000 0.255 162 Q C -1.384 174.616 176.000 0.001 0.000 0.920 162 Q CA -0.657 55.147 55.803 0.002 0.000 0.927 162 Q CB 1.222 29.972 28.738 0.020 0.000 1.229 162 Q HN 0.304 nan 8.270 nan 0.000 0.433 163 V N 6.399 126.290 119.914 -0.037 0.000 2.419 163 V HA 0.370 4.490 4.120 0.000 0.000 0.287 163 V C -2.426 173.684 176.094 0.027 0.000 1.017 163 V CA -1.801 60.463 62.300 -0.060 0.000 0.844 163 V CB 1.344 32.991 31.823 -0.294 0.000 1.011 163 V HN 0.815 nan 8.190 nan 0.000 0.429 164 P HA 0.334 nan 4.420 nan 0.000 0.280 164 P C -0.188 177.230 177.300 0.197 0.000 1.300 164 P CA 0.324 63.511 63.100 0.145 0.000 0.785 164 P CB 0.809 32.610 31.700 0.169 0.000 0.874 165 S N 2.220 117.999 115.700 0.132 0.000 2.911 165 S HA 0.765 5.235 4.470 0.000 0.000 0.319 165 S C -0.763 173.872 174.600 0.058 0.000 1.154 165 S CA -0.876 57.407 58.200 0.137 0.000 0.857 165 S CB 1.248 64.537 63.200 0.148 0.000 1.279 165 S HN 0.193 nan 8.310 nan 0.000 0.593 166 V N 0.505 120.434 119.914 0.024 0.000 2.760 166 V HA 0.479 4.599 4.120 0.000 0.000 0.309 166 V C -1.379 174.713 176.094 -0.004 0.000 1.077 166 V CA -0.590 61.679 62.300 -0.051 0.000 0.910 166 V CB 1.968 33.627 31.823 -0.273 0.000 1.008 166 V HN 0.951 nan 8.190 nan 0.000 0.424 167 E N 5.208 125.415 120.200 0.011 0.000 2.227 167 E HA 0.491 4.841 4.350 0.000 0.000 0.282 167 E C -0.932 175.674 176.600 0.009 0.000 1.015 167 E CA -0.355 56.071 56.400 0.045 0.000 0.823 167 E CB 1.685 31.422 29.700 0.061 0.000 1.081 167 E HN 0.444 nan 8.360 nan 0.000 0.396 168 I N 3.447 124.034 120.570 0.029 0.000 2.362 168 I HA 0.319 4.489 4.170 0.000 0.000 0.289 168 I C -0.160 175.944 176.117 -0.021 0.000 0.994 168 I CA -0.539 60.747 61.300 -0.023 0.000 1.158 168 I CB 1.161 39.121 38.000 -0.067 0.000 1.315 168 I HN 0.467 nan 8.210 nan 0.000 0.451 169 N N 4.509 123.154 118.700 -0.092 0.000 2.647 169 N HA 0.510 5.250 4.740 0.000 0.000 0.266 169 N C -0.297 175.155 175.510 -0.096 0.000 1.373 169 N CA -0.453 52.442 53.050 -0.258 0.000 0.807 169 N CB 1.873 39.937 38.487 -0.706 0.000 1.513 169 N HN 0.522 nan 8.380 nan 0.000 0.505 170 F N -1.557 118.554 119.950 0.268 0.000 2.965 170 F HA -0.247 4.280 4.527 0.000 0.000 0.287 170 F C 0.295 176.295 175.800 0.333 0.000 0.790 170 F CA -0.311 57.885 58.000 0.327 0.000 1.279 170 F CB -1.224 37.987 39.000 0.352 0.000 1.409 170 F HN 0.292 nan 8.300 nan 0.000 0.446 171 L N 1.687 123.106 121.223 0.326 0.000 2.540 171 L HA 0.370 4.710 4.340 0.000 0.000 0.276 171 L C 0.082 177.137 176.870 0.307 0.000 1.212 171 L CA 0.058 55.023 54.840 0.209 0.000 0.893 171 L CB 0.824 42.931 42.059 0.080 0.000 1.138 171 L HN 0.372 nan 8.230 nan 0.000 0.491 172 C N 5.290 124.745 119.300 0.258 0.000 2.832 172 C HA 0.608 5.068 4.460 0.000 0.000 0.383 172 C C -0.873 174.201 174.990 0.139 0.000 1.046 172 C CA -0.700 58.466 59.018 0.248 0.000 1.242 172 C CB 0.876 28.859 27.740 0.404 0.000 1.693 172 C HN 0.685 nan 8.230 nan 0.000 0.497 173 V N 5.423 125.373 119.914 0.060 0.000 2.459 173 V HA 0.371 4.491 4.120 0.000 0.000 0.295 173 V C 0.283 176.419 176.094 0.070 0.000 1.029 173 V CA -0.397 61.920 62.300 0.029 0.000 0.874 173 V CB 1.474 33.264 31.823 -0.055 0.000 0.985 173 V HN 0.960 nan 8.190 nan 0.000 0.438 174 H N 3.603 122.677 119.070 0.006 0.000 3.064 174 H HA 0.008 4.564 4.556 0.000 0.000 0.329 174 H C 1.283 176.619 175.328 0.014 0.000 1.020 174 H CA 0.774 56.836 56.048 0.023 0.000 1.402 174 H CB 0.682 30.459 29.762 0.025 0.000 1.379 174 H HN 0.613 nan 8.280 nan 0.000 0.594 175 K N 2.662 122.942 120.400 -0.200 0.000 2.152 175 K HA -0.205 4.115 4.320 0.000 0.000 0.206 175 K C 1.664 178.323 176.600 0.098 0.000 1.048 175 K CA 1.398 57.651 56.287 -0.055 0.000 0.933 175 K CB 0.077 32.502 32.500 -0.126 0.000 0.721 175 K HN 0.581 nan 8.250 nan 0.000 0.447 176 Q N 0.644 120.638 119.800 0.324 0.000 2.482 176 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 176 Q C 0.811 176.915 176.000 0.173 0.000 0.961 176 Q CA 0.710 56.675 55.803 0.269 0.000 0.945 176 Q CB 0.183 29.116 28.738 0.325 0.000 1.012 176 Q HN 0.414 nan 8.270 nan 0.000 0.515 177 L N -3.133 118.187 121.223 0.161 0.000 3.393 177 L HA 0.542 4.882 4.340 0.000 0.000 0.319 177 L C -0.172 176.706 176.870 0.012 0.000 1.309 177 L CA -0.658 54.224 54.840 0.069 0.000 0.962 177 L CB 0.576 42.663 42.059 0.048 0.000 1.391 177 L HN -0.258 nan 8.230 nan 0.000 0.607 178 R N 0.041 120.555 120.500 0.022 0.000 2.577 178 R HA 0.501 4.841 4.340 0.000 0.000 0.269 178 R C 0.594 176.886 176.300 -0.013 0.000 1.084 178 R CA 0.095 56.178 56.100 -0.029 0.000 1.163 178 R CB 1.026 31.312 30.300 -0.023 0.000 1.100 178 R HN 0.394 nan 8.270 nan 0.000 0.547 179 S N 0.298 115.963 115.700 -0.059 0.000 3.635 179 S HA -0.112 4.358 4.470 0.000 0.000 0.328 179 S C 0.134 174.726 174.600 -0.015 0.000 1.135 179 S CA 1.015 59.215 58.200 0.000 0.000 0.942 179 S CB -0.782 62.490 63.200 0.121 0.000 0.930 179 S HN 0.623 nan 8.310 nan 0.000 0.512 180 K N 0.259 120.623 120.400 -0.060 0.000 2.478 180 K HA 0.240 4.560 4.320 0.000 0.000 0.205 180 K C 0.562 177.103 176.600 -0.098 0.000 1.033 180 K CA -0.505 55.745 56.287 -0.061 0.000 1.091 180 K CB 0.463 32.925 32.500 -0.062 0.000 0.844 180 K HN 0.288 nan 8.250 nan 0.000 0.507 181 R N 0.131 120.562 120.500 -0.116 0.000 3.875 181 R HA -0.186 4.154 4.340 0.000 0.000 0.321 181 R C 0.973 177.148 176.300 -0.208 0.000 1.196 181 R CA 0.343 56.352 56.100 -0.152 0.000 0.868 181 R CB -2.394 27.840 30.300 -0.110 0.000 1.333 181 R HN 0.209 nan 8.270 nan 0.000 0.522 182 L N 0.415 121.508 121.223 -0.217 0.000 2.240 182 L HA -0.009 4.331 4.340 0.000 0.000 0.211 182 L C 2.090 178.810 176.870 -0.251 0.000 1.106 182 L CA 2.132 56.824 54.840 -0.245 0.000 0.793 182 L CB -0.143 41.754 42.059 -0.270 0.000 0.927 182 L HN 0.164 nan 8.230 nan 0.000 0.446 183 T N 0.423 114.815 114.554 -0.270 0.000 2.652 183 T HA -0.124 4.226 4.350 0.000 0.000 0.267 183 T C -0.478 173.931 174.700 -0.484 0.000 1.039 183 T CA 1.912 63.831 62.100 -0.302 0.000 1.153 183 T CB -1.104 67.609 68.868 -0.258 0.000 0.863 183 T HN 0.249 nan 8.240 nan 0.000 0.428 184 P HA -0.059 nan 4.420 nan 0.000 0.216 184 P C 1.665 178.570 177.300 -0.658 0.000 1.153 184 P CA 0.732 63.043 63.100 -1.315 0.000 0.858 184 P CB -0.292 30.620 31.700 -1.312 0.000 0.789 185 V N -0.795 118.907 119.914 -0.352 0.000 2.295 185 V HA -0.238 3.882 4.120 0.000 0.000 0.246 185 V C 2.467 178.552 176.094 -0.015 0.000 1.049 185 V CA 1.695 63.928 62.300 -0.111 0.000 1.024 185 V CB -1.429 30.372 31.823 -0.036 0.000 0.648 185 V HN 0.050 nan 8.190 nan 0.000 0.447 186 L N -0.668 120.523 121.223 -0.054 0.000 2.046 186 L HA -0.175 4.165 4.340 0.000 0.000 0.208 186 L C 2.374 179.140 176.870 -0.174 0.000 1.077 186 L CA 1.721 56.550 54.840 -0.018 0.000 0.747 186 L CB -0.490 41.533 42.059 -0.060 0.000 0.896 186 L HN 0.243 nan 8.230 nan 0.000 0.432 187 I N -0.446 119.964 120.570 -0.266 0.000 2.202 187 I HA -0.295 3.875 4.170 0.000 0.000 0.242 187 I C 2.483 178.450 176.117 -0.250 0.000 1.091 187 I CA 1.387 62.511 61.300 -0.294 0.000 1.368 187 I CB -0.271 37.528 38.000 -0.335 0.000 1.058 187 I HN 0.184 nan 8.210 nan 0.000 0.410 188 K N 0.396 120.698 120.400 -0.164 0.000 2.032 188 K HA -0.254 4.066 4.320 0.000 0.000 0.209 188 K C 2.077 178.561 176.600 -0.194 0.000 1.048 188 K CA 1.729 57.952 56.287 -0.107 0.000 0.927 188 K CB -0.192 32.292 32.500 -0.026 0.000 0.712 188 K HN 0.141 nan 8.250 nan 0.000 0.441 189 E N 1.367 121.417 120.200 -0.249 0.000 2.072 189 E HA -0.170 4.180 4.350 0.000 0.000 0.191 189 E C 1.792 178.140 176.600 -0.419 0.000 0.985 189 E CA 0.856 57.009 56.400 -0.411 0.000 0.801 189 E CB -0.161 29.087 29.700 -0.753 0.000 0.750 189 E HN 0.194 nan 8.360 nan 0.000 0.452 190 I N 0.333 120.672 120.570 -0.384 0.000 2.315 190 I HA -0.205 3.965 4.170 0.000 0.000 0.248 190 I C 1.886 177.739 176.117 -0.441 0.000 1.117 190 I CA 1.583 62.638 61.300 -0.407 0.000 1.404 190 I CB -0.735 37.036 38.000 -0.382 0.000 1.071 190 I HN 0.117 nan 8.210 nan 0.000 0.419 191 T N 0.895 115.209 114.554 -0.400 0.000 2.580 191 T HA -0.280 4.070 4.350 0.000 0.000 0.265 191 T C 2.036 176.550 174.700 -0.311 0.000 1.063 191 T CA 1.934 63.807 62.100 -0.378 0.000 1.170 191 T CB -0.441 68.240 68.868 -0.312 0.000 0.863 191 T HN 0.337 nan 8.240 nan 0.000 0.418 192 R N 0.840 121.195 120.500 -0.242 0.000 2.162 192 R HA -0.237 4.103 4.340 0.000 0.000 0.245 192 R C 2.629 178.802 176.300 -0.213 0.000 1.129 192 R CA 2.026 58.007 56.100 -0.199 0.000 0.940 192 R CB -0.193 29.994 30.300 -0.189 0.000 0.875 192 R HN 0.400 nan 8.270 nan 0.000 0.437 193 R N -0.577 119.785 120.500 -0.230 0.000 2.081 193 R HA -0.087 4.253 4.340 0.000 0.000 0.235 193 R C 2.362 178.633 176.300 -0.048 0.000 1.131 193 R CA 1.573 57.611 56.100 -0.104 0.000 0.960 193 R CB -0.357 29.916 30.300 -0.045 0.000 0.856 193 R HN 0.148 nan 8.270 nan 0.000 0.436 194 V N 1.887 121.581 119.914 -0.367 0.000 2.343 194 V HA -0.258 3.862 4.120 0.000 0.000 0.247 194 V C 1.758 177.602 176.094 -0.417 0.000 1.051 194 V CA 1.866 63.855 62.300 -0.517 0.000 1.036 194 V CB -0.656 30.670 31.823 -0.828 0.000 0.654 194 V HN 0.421 nan 8.190 nan 0.000 0.451 195 N N -0.255 118.147 118.700 -0.497 0.000 2.120 195 N HA -0.186 4.554 4.740 0.000 0.000 0.188 195 N C 1.863 177.025 175.510 -0.581 0.000 1.024 195 N CA 0.872 53.444 53.050 -0.795 0.000 0.852 195 N CB -0.137 38.023 38.487 -0.544 0.000 1.003 195 N HN 0.304 nan 8.380 nan 0.000 0.424 196 K N 0.705 120.949 120.400 -0.261 0.000 2.211 196 K HA -0.066 4.254 4.320 0.000 0.000 0.204 196 K C 1.115 177.664 176.600 -0.085 0.000 1.047 196 K CA 0.705 56.921 56.287 -0.120 0.000 0.935 196 K CB -0.231 32.231 32.500 -0.063 0.000 0.728 196 K HN 0.330 nan 8.250 nan 0.000 0.452 197 C N 0.912 120.163 119.300 -0.082 0.000 2.614 197 C HA 0.129 4.589 4.460 0.000 0.000 0.299 197 C C 0.264 175.216 174.990 -0.064 0.000 1.293 197 C CA -0.748 58.261 59.018 -0.015 0.000 1.713 197 C CB -1.118 26.706 27.740 0.139 0.000 1.890 197 C HN 0.469 nan 8.230 nan 0.000 0.602 198 D N 0.759 121.035 120.400 -0.207 0.000 2.907 198 D HA -0.137 4.503 4.640 0.000 0.000 0.226 198 D C -0.414 175.717 176.300 -0.281 0.000 1.141 198 D CA 0.709 54.657 54.000 -0.086 0.000 0.779 198 D CB -0.819 40.101 40.800 0.200 0.000 1.095 198 D HN 0.346 nan 8.370 nan 0.000 0.430 199 I N -0.590 119.559 120.570 -0.701 0.000 2.433 199 I HA 0.288 4.458 4.170 0.000 0.000 0.292 199 I C 0.627 176.286 176.117 -0.762 0.000 1.001 199 I CA -0.511 60.522 61.300 -0.445 0.000 1.119 199 I CB 1.243 39.141 38.000 -0.170 0.000 1.289 199 I HN 0.050 nan 8.210 nan 0.000 0.438 200 W N 3.742 125.010 121.300 -0.053 0.000 2.518 200 W HA 0.279 4.940 4.660 0.000 0.000 0.352 200 W C 0.476 176.701 176.519 -0.491 0.000 0.952 200 W CA -0.070 57.119 57.345 -0.260 0.000 1.624 200 W CB 0.348 29.602 29.460 -0.344 0.000 1.135 200 W HN 0.400 nan 8.180 nan 0.000 0.540 201 H N -0.073 119.184 119.070 0.312 0.000 2.946 201 H HA 0.826 5.382 4.556 0.000 0.000 0.365 201 H C -0.706 174.758 175.328 0.228 0.000 1.197 201 H CA -1.023 55.221 56.048 0.327 0.000 1.131 201 H CB 1.891 31.822 29.762 0.281 0.000 1.849 201 H HN -0.203 nan 8.280 nan 0.000 0.555 202 A N 1.490 124.560 122.820 0.417 0.000 2.566 202 A HA 0.426 4.747 4.320 0.000 0.000 0.297 202 A C -1.819 175.969 177.584 0.341 0.000 1.059 202 A CA -0.605 51.603 52.037 0.286 0.000 0.691 202 A CB 1.915 21.030 19.000 0.191 0.000 1.282 202 A HN 0.416 nan 8.150 nan 0.000 0.401 203 L N 2.951 124.323 121.223 0.248 0.000 2.265 203 L HA 0.808 5.148 4.340 0.000 0.000 0.289 203 L C -1.159 175.895 176.870 0.308 0.000 1.033 203 L CA -0.219 54.762 54.840 0.235 0.000 0.814 203 L CB 0.559 42.718 42.059 0.165 0.000 1.203 203 L HN 0.749 nan 8.230 nan 0.000 0.423 204 Y N 1.737 122.149 120.300 0.186 0.000 2.477 204 Y HA 0.854 5.404 4.550 0.000 0.000 0.347 204 Y C -0.231 175.805 175.900 0.228 0.000 0.981 204 Y CA -0.855 57.337 58.100 0.154 0.000 1.033 204 Y CB 0.834 39.360 38.460 0.110 0.000 1.245 204 Y HN 0.673 nan 8.280 nan 0.000 0.455 205 T N 0.059 114.716 114.554 0.173 0.000 2.948 205 T HA 0.987 5.337 4.350 0.000 0.000 0.285 205 T C -0.436 174.393 174.700 0.214 0.000 1.019 205 T CA -0.294 61.824 62.100 0.030 0.000 1.013 205 T CB 1.619 70.329 68.868 -0.263 0.000 1.117 205 T HN 1.751 nan 8.240 nan 0.000 0.533 206 A N -0.314 122.636 122.820 0.216 0.000 2.590 206 A HA 0.727 5.047 4.320 0.000 0.000 0.294 206 A C 0.851 178.582 177.584 0.244 0.000 1.046 206 A CA -0.355 51.833 52.037 0.251 0.000 0.684 206 A CB 0.510 19.676 19.000 0.276 0.000 1.279 206 A HN 1.230 nan 8.150 nan 0.000 0.415 207 G N 0.750 109.699 108.800 0.247 0.000 2.408 207 G HA2 0.203 4.163 3.960 0.000 0.000 0.217 207 G HA3 0.203 4.163 3.960 0.000 0.000 0.217 207 G C 0.971 176.031 174.900 0.266 0.000 1.150 207 G CA 1.399 46.662 45.100 0.270 0.000 0.776 207 G HN 1.316 nan 8.290 nan 0.000 0.542 208 I N -0.416 120.308 120.570 0.257 0.000 3.156 208 I HA 0.436 4.606 4.170 0.000 0.000 0.306 208 I C -0.434 175.854 176.117 0.284 0.000 1.048 208 I CA -0.586 60.867 61.300 0.255 0.000 1.207 208 I CB 1.145 39.298 38.000 0.255 0.000 1.456 208 I HN -0.162 nan 8.210 nan 0.000 0.616 209 V N 4.811 124.890 119.914 0.276 0.000 2.334 209 V HA 0.357 4.477 4.120 0.000 0.000 0.267 209 V C 0.441 176.744 176.094 0.349 0.000 1.040 209 V CA -0.297 62.197 62.300 0.323 0.000 0.866 209 V CB 0.452 32.423 31.823 0.246 0.000 1.019 209 V HN 0.505 nan 8.190 nan 0.000 0.468 210 L N 6.179 127.562 121.223 0.266 0.000 2.322 210 L HA 0.556 4.896 4.340 0.000 0.000 0.269 210 L C -2.313 174.431 176.870 -0.210 0.000 1.012 210 L CA -2.332 52.429 54.840 -0.131 0.000 0.815 210 L CB 1.649 43.298 42.059 -0.683 0.000 1.295 210 L HN 0.310 nan 8.230 nan 0.000 0.438 211 P HA -0.058 nan 4.420 nan 0.000 0.247 211 P C -0.422 176.468 177.300 -0.683 0.000 1.141 211 P CA 0.783 63.319 63.100 -0.939 0.000 0.858 211 P CB 0.035 31.372 31.700 -0.605 0.000 0.804 212 A N 4.130 126.389 122.820 -0.935 0.000 2.611 212 A HA -0.073 4.247 4.320 0.000 0.000 0.281 212 A C -2.078 175.433 177.584 -0.122 0.000 1.396 212 A CA -0.767 51.016 52.037 -0.423 0.000 0.724 212 A CB -1.988 16.809 19.000 -0.339 0.000 1.126 212 A HN 0.348 nan 8.150 nan 0.000 0.384 213 P HA 0.180 nan 4.420 nan 0.000 0.267 213 P C 1.063 178.235 177.300 -0.213 0.000 1.205 213 P CA 0.618 63.456 63.100 -0.435 0.000 0.765 213 P CB 1.466 32.964 31.700 -0.337 0.000 0.828 214 V N 2.069 121.855 119.914 -0.212 0.000 3.041 214 V HA -0.013 4.107 4.120 0.000 0.000 0.260 214 V C 0.826 176.864 176.094 -0.094 0.000 1.105 214 V CA 1.841 64.079 62.300 -0.103 0.000 1.125 214 V CB -0.074 31.708 31.823 -0.070 0.000 0.730 214 V HN 0.759 nan 8.190 nan 0.000 0.479 215 S N -1.884 113.756 115.700 -0.101 0.000 2.611 215 S HA 0.572 5.042 4.470 0.000 0.000 0.268 215 S C -0.973 173.652 174.600 0.043 0.000 1.156 215 S CA -0.130 58.037 58.200 -0.056 0.000 0.817 215 S CB 2.247 65.350 63.200 -0.161 0.000 1.122 215 S HN 0.273 nan 8.310 nan 0.000 0.466 216 T N 1.964 116.556 114.554 0.063 0.000 3.186 216 T HA 0.453 4.803 4.350 0.000 0.000 0.320 216 T C -0.579 174.209 174.700 0.147 0.000 0.955 216 T CA -0.436 61.735 62.100 0.119 0.000 1.030 216 T CB 0.156 69.041 68.868 0.027 0.000 1.013 216 T HN 0.693 nan 8.240 nan 0.000 0.454 217 C N 2.156 121.598 119.300 0.237 0.000 2.328 217 C HA 0.811 5.271 4.460 0.000 0.000 0.378 217 C C 0.591 175.670 174.990 0.149 0.000 1.249 217 C CA -0.952 58.160 59.018 0.157 0.000 2.204 217 C CB 0.856 28.691 27.740 0.159 0.000 2.218 217 C HN 0.904 nan 8.230 nan 0.000 0.564 218 R N -0.333 120.192 120.500 0.040 0.000 2.686 218 R HA 0.454 4.794 4.340 0.000 0.000 0.283 218 R C -1.747 174.437 176.300 -0.194 0.000 0.978 218 R CA -0.395 55.666 56.100 -0.065 0.000 0.897 218 R CB 0.871 31.181 30.300 0.016 0.000 1.192 218 R HN 0.776 nan 8.270 nan 0.000 0.457 219 Y N 1.411 121.641 120.300 -0.117 0.000 2.397 219 Y HA 0.155 4.705 4.550 0.000 0.000 0.335 219 Y C 0.702 176.439 175.900 -0.271 0.000 1.213 219 Y CA 0.710 58.739 58.100 -0.119 0.000 1.391 219 Y CB 1.422 39.847 38.460 -0.059 0.000 1.293 219 Y HN 0.567 nan 8.280 nan 0.000 0.557 220 T N -0.128 114.381 114.554 -0.076 0.000 2.912 220 T HA 0.467 4.817 4.350 0.000 0.000 0.299 220 T C -1.332 173.295 174.700 -0.122 0.000 1.052 220 T CA -1.151 60.847 62.100 -0.171 0.000 0.996 220 T CB 1.342 70.246 68.868 0.061 0.000 1.070 220 T HN 0.521 nan 8.240 nan 0.000 0.465 221 H N 1.608 120.781 119.070 0.172 0.000 2.489 221 H HA 0.558 5.114 4.556 0.000 0.000 0.343 221 H C -0.452 174.826 175.328 -0.083 0.000 1.086 221 H CA -0.881 55.193 56.048 0.043 0.000 1.198 221 H CB 1.729 31.472 29.762 -0.033 0.000 1.490 221 H HN 0.414 nan 8.280 nan 0.000 0.504 222 R N 3.478 123.846 120.500 -0.219 0.000 2.288 222 R HA 0.306 4.646 4.340 0.000 0.000 0.326 222 R C -2.931 173.214 176.300 -0.259 0.000 0.959 222 R CA -2.010 53.799 56.100 -0.486 0.000 0.834 222 R CB 1.021 30.564 30.300 -1.261 0.000 1.157 222 R HN 0.389 nan 8.270 nan 0.000 0.470 223 P HA 0.067 nan 4.420 nan 0.000 0.267 223 P C 0.333 177.536 177.300 -0.161 0.000 1.205 223 P CA 0.096 63.135 63.100 -0.102 0.000 0.765 223 P CB 0.734 32.477 31.700 0.071 0.000 0.828 224 L N 1.597 122.705 121.223 -0.192 0.000 2.425 224 L HA 0.213 4.553 4.340 0.000 0.000 0.215 224 L C 0.956 177.732 176.870 -0.157 0.000 1.065 224 L CA 0.686 55.393 54.840 -0.222 0.000 0.842 224 L CB -0.009 41.880 42.059 -0.284 0.000 1.033 224 L HN 0.363 nan 8.230 nan 0.000 0.474 225 N N -0.615 118.000 118.700 -0.143 0.000 2.790 225 N HA 0.009 4.749 4.740 0.000 0.000 0.256 225 N C 0.239 175.706 175.510 -0.072 0.000 1.409 225 N CA -0.504 52.481 53.050 -0.108 0.000 0.799 225 N CB 0.429 38.813 38.487 -0.170 0.000 1.170 225 N HN 0.197 nan 8.380 nan 0.000 0.507 226 W N 3.788 125.005 121.300 -0.137 0.000 2.338 226 W HA -0.131 4.529 4.660 0.000 0.000 0.304 226 W C 1.899 178.384 176.519 -0.058 0.000 1.212 226 W CA 1.371 58.653 57.345 -0.106 0.000 1.264 226 W CB 0.264 29.659 29.460 -0.108 0.000 1.142 226 W HN 0.261 nan 8.180 nan 0.000 0.512 227 K N 1.119 121.657 120.400 0.229 0.000 2.034 227 K HA -0.281 4.039 4.320 0.000 0.000 0.214 227 K C 1.987 178.497 176.600 -0.150 0.000 1.051 227 K CA 2.282 58.648 56.287 0.131 0.000 0.931 227 K CB -0.973 31.633 32.500 0.176 0.000 0.715 227 K HN 0.264 nan 8.250 nan 0.000 0.446 228 K N 0.461 120.713 120.400 -0.247 0.000 2.026 228 K HA -0.085 4.235 4.320 0.000 0.000 0.208 228 K C 2.351 178.645 176.600 -0.510 0.000 1.048 228 K CA 1.215 57.190 56.287 -0.521 0.000 0.929 228 K CB -0.167 31.929 32.500 -0.673 0.000 0.713 228 K HN 0.077 nan 8.250 nan 0.000 0.439 229 L N 0.053 120.993 121.223 -0.472 0.000 2.081 229 L HA -0.243 4.097 4.340 0.000 0.000 0.212 229 L C 2.477 179.111 176.870 -0.393 0.000 1.080 229 L CA 1.648 56.230 54.840 -0.430 0.000 0.754 229 L CB -0.574 41.232 42.059 -0.421 0.000 0.893 229 L HN 0.352 nan 8.230 nan 0.000 0.433 230 Y N 0.834 120.672 120.300 -0.770 0.000 2.133 230 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 230 Y C 2.574 178.277 175.900 -0.329 0.000 1.134 230 Y CA 1.223 58.908 58.100 -0.691 0.000 1.133 230 Y CB 0.168 37.915 38.460 -1.188 0.000 0.987 230 Y HN 0.081 nan 8.280 nan 0.000 0.502 231 E N -0.131 119.847 120.200 -0.370 0.000 2.455 231 E HA -0.111 4.239 4.350 0.000 0.000 0.202 231 E C 1.402 177.896 176.600 -0.178 0.000 1.045 231 E CA 0.732 56.973 56.400 -0.265 0.000 0.872 231 E CB 0.104 29.809 29.700 0.008 0.000 0.792 231 E HN 0.378 nan 8.360 nan 0.000 0.542 232 V N 0.683 120.482 119.914 -0.192 0.000 3.380 232 V HA -0.021 4.099 4.120 0.000 0.000 0.307 232 V C -0.202 175.907 176.094 0.025 0.000 1.434 232 V CA 0.059 62.318 62.300 -0.069 0.000 1.075 232 V CB 0.027 31.767 31.823 -0.139 0.000 0.954 232 V HN 0.073 nan 8.190 nan 0.000 0.444 233 D N -0.640 119.705 120.400 -0.092 0.000 3.012 233 D HA -0.246 4.394 4.640 0.000 0.000 0.222 233 D C 0.642 176.897 176.300 -0.075 0.000 1.167 233 D CA 0.930 54.879 54.000 -0.084 0.000 0.854 233 D CB -1.430 39.326 40.800 -0.073 0.000 1.107 233 D HN 0.485 nan 8.370 nan 0.000 0.421 234 F N 0.129 119.942 119.950 -0.227 0.000 2.776 234 F HA 0.140 4.667 4.527 0.000 0.000 0.300 234 F C 1.442 177.102 175.800 -0.234 0.000 1.116 234 F CA 0.847 58.690 58.000 -0.262 0.000 1.375 234 F CB 1.012 39.812 39.000 -0.333 0.000 1.109 234 F HN -0.072 nan 8.300 nan 0.000 0.585 235 T N -0.955 113.562 114.554 -0.063 0.000 3.159 235 T HA 0.553 4.903 4.350 0.000 0.000 0.343 235 T C -0.106 174.633 174.700 0.066 0.000 1.364 235 T CA -0.475 61.605 62.100 -0.033 0.000 1.102 235 T CB 0.669 69.500 68.868 -0.061 0.000 1.263 235 T HN 0.115 nan 8.240 nan 0.000 0.477 236 G N 2.013 110.886 108.800 0.122 0.000 2.580 236 G HA2 0.574 4.534 3.960 0.000 0.000 0.278 236 G HA3 0.574 4.534 3.960 0.000 0.000 0.278 236 G C -0.814 174.234 174.900 0.247 0.000 1.212 236 G CA -0.621 44.601 45.100 0.203 0.000 0.939 236 G HN 0.786 nan 8.290 nan 0.000 0.513 237 L N 1.287 122.642 121.223 0.219 0.000 2.294 237 L HA 0.526 4.866 4.340 0.000 0.000 0.283 237 L C -2.032 174.901 176.870 0.104 0.000 1.015 237 L CA -1.753 53.157 54.840 0.118 0.000 0.831 237 L CB 1.134 43.160 42.059 -0.055 0.000 1.217 237 L HN 0.239 nan 8.230 nan 0.000 0.420 238 P HA 0.159 nan 4.420 nan 0.000 0.269 238 P C -1.032 176.350 177.300 0.136 0.000 1.215 238 P CA -0.256 62.907 63.100 0.105 0.000 0.780 238 P CB 0.355 32.108 31.700 0.088 0.000 0.898 239 D N 0.709 121.174 120.400 0.107 0.000 2.478 239 D HA 0.140 4.780 4.640 0.000 0.000 0.234 239 D C 1.310 177.625 176.300 0.025 0.000 1.154 239 D CA 1.137 55.175 54.000 0.063 0.000 0.874 239 D CB -0.111 40.712 40.800 0.039 0.000 1.198 239 D HN 0.690 nan 8.370 nan 0.000 0.455 240 G N 1.570 110.358 108.800 -0.021 0.000 2.421 240 G HA2 -0.249 3.711 3.960 0.000 0.000 0.300 240 G HA3 -0.249 3.711 3.960 0.000 0.000 0.300 240 G C -0.184 174.580 174.900 -0.227 0.000 0.974 240 G CA 0.525 45.563 45.100 -0.103 0.000 1.062 240 G HN 0.645 nan 8.290 nan 0.000 0.514 241 H N -0.641 118.397 119.070 -0.053 0.000 2.771 241 H HA 0.379 4.935 4.556 0.000 0.000 0.361 241 H C 0.465 175.726 175.328 -0.111 0.000 1.108 241 H CA 0.036 56.029 56.048 -0.093 0.000 1.201 241 H CB 1.733 31.426 29.762 -0.116 0.000 1.681 241 H HN 0.222 nan 8.280 nan 0.000 0.534 242 T N 1.426 115.991 114.554 0.018 0.000 2.898 242 T HA -0.002 4.348 4.350 0.000 0.000 0.301 242 T C 1.552 176.158 174.700 -0.157 0.000 1.049 242 T CA -0.505 61.565 62.100 -0.050 0.000 1.095 242 T CB 1.478 70.314 68.868 -0.053 0.000 0.976 242 T HN 0.630 nan 8.240 nan 0.000 0.539 243 E N 0.553 120.680 120.200 -0.122 0.000 2.118 243 E HA -0.227 4.123 4.350 0.000 0.000 0.195 243 E C 2.030 178.474 176.600 -0.260 0.000 0.992 243 E CA 1.329 57.633 56.400 -0.160 0.000 0.804 243 E CB 0.081 29.832 29.700 0.084 0.000 0.741 243 E HN 0.812 nan 8.360 nan 0.000 0.458 244 E N 0.254 120.364 120.200 -0.149 0.000 2.047 244 E HA -0.218 4.132 4.350 0.000 0.000 0.191 244 E C 1.582 178.051 176.600 -0.218 0.000 0.987 244 E CA 1.347 57.662 56.400 -0.141 0.000 0.799 244 E CB 0.043 29.699 29.700 -0.072 0.000 0.752 244 E HN 0.204 nan 8.360 nan 0.000 0.449 245 D N 0.271 120.550 120.400 -0.202 0.000 2.157 245 D HA -0.235 4.405 4.640 0.000 0.000 0.191 245 D C 1.901 177.973 176.300 -0.380 0.000 1.004 245 D CA 1.507 55.387 54.000 -0.200 0.000 0.854 245 D CB -0.161 40.614 40.800 -0.042 0.000 0.936 245 D HN 0.308 nan 8.370 nan 0.000 0.446 246 M N -0.186 119.014 119.600 -0.666 0.000 2.156 246 M HA -0.003 4.477 4.480 0.000 0.000 0.264 246 M C 2.576 178.392 176.300 -0.807 0.000 1.067 246 M CA 0.659 55.338 55.300 -1.034 0.000 1.131 246 M CB -0.940 30.392 32.600 -2.113 0.000 1.368 246 M HN 0.057 nan 8.290 nan 0.000 0.416 247 I N 0.799 121.010 120.570 -0.600 0.000 2.118 247 I HA -0.303 3.867 4.170 0.000 0.000 0.241 247 I C 2.736 178.741 176.117 -0.188 0.000 1.070 247 I CA 1.483 62.643 61.300 -0.234 0.000 1.327 247 I CB -0.725 37.224 38.000 -0.085 0.000 1.034 247 I HN 0.243 nan 8.210 nan 0.000 0.405 248 A N 0.618 123.322 122.820 -0.193 0.000 1.865 248 A HA -0.311 4.009 4.320 0.000 0.000 0.217 248 A C 2.226 179.721 177.584 -0.149 0.000 1.191 248 A CA 2.259 54.211 52.037 -0.141 0.000 0.623 248 A CB -0.781 18.145 19.000 -0.123 0.000 0.826 248 A HN 0.468 nan 8.150 nan 0.000 0.444 249 E N 0.676 120.752 120.200 -0.205 0.000 2.130 249 E HA -0.192 4.158 4.350 0.000 0.000 0.196 249 E C 1.261 177.769 176.600 -0.152 0.000 0.998 249 E CA 1.932 58.219 56.400 -0.188 0.000 0.806 249 E CB -0.239 29.303 29.700 -0.262 0.000 0.738 249 E HN 0.636 nan 8.360 nan 0.000 0.459 250 N N -0.095 118.504 118.700 -0.169 0.000 2.236 250 N HA 0.179 4.919 4.740 0.000 0.000 0.196 250 N C -0.531 174.923 175.510 -0.094 0.000 1.114 250 N CA 0.556 53.536 53.050 -0.117 0.000 0.859 250 N CB 0.525 38.960 38.487 -0.087 0.000 0.982 250 N HN 0.175 nan 8.380 nan 0.000 0.493 251 A N 1.028 123.796 122.820 -0.088 0.000 2.531 251 A HA 0.262 4.582 4.320 0.000 0.000 0.236 251 A C -0.233 177.306 177.584 -0.075 0.000 1.062 251 A CA 0.451 52.444 52.037 -0.074 0.000 0.760 251 A CB 0.173 19.136 19.000 -0.062 0.000 0.995 251 A HN 0.194 nan 8.150 nan 0.000 0.501 252 L N 3.246 124.409 121.223 -0.101 0.000 2.470 252 L HA 0.522 4.862 4.340 0.000 0.000 0.268 252 L C -2.197 174.591 176.870 -0.137 0.000 0.964 252 L CA -1.254 53.495 54.840 -0.152 0.000 0.839 252 L CB 1.703 43.613 42.059 -0.247 0.000 1.276 252 L HN 0.538 nan 8.230 nan 0.000 0.403 253 P HA 0.156 nan 4.420 nan 0.000 0.270 253 P C -0.102 177.123 177.300 -0.125 0.000 1.216 253 P CA 0.049 63.093 63.100 -0.094 0.000 0.788 253 P CB 0.688 32.350 31.700 -0.063 0.000 0.883 254 A N 1.272 124.039 122.820 -0.089 0.000 2.147 254 A HA 0.058 4.378 4.320 0.000 0.000 0.211 254 A C 0.630 178.165 177.584 -0.082 0.000 1.160 254 A CA 0.940 52.925 52.037 -0.087 0.000 0.781 254 A CB -0.161 18.803 19.000 -0.059 0.000 0.842 254 A HN 0.470 nan 8.150 nan 0.000 0.475 255 K N 1.160 121.518 120.400 -0.071 0.000 2.345 255 K HA 0.403 4.723 4.320 0.000 0.000 0.255 255 K C -0.585 175.979 176.600 -0.060 0.000 0.934 255 K CA -0.396 55.858 56.287 -0.054 0.000 0.801 255 K CB 1.757 34.240 32.500 -0.028 0.000 1.137 255 K HN 0.311 nan 8.250 nan 0.000 0.424 256 T N -0.234 114.283 114.554 -0.061 0.000 2.900 256 T HA 0.112 4.463 4.350 0.000 0.000 0.307 256 T C 0.905 175.603 174.700 -0.004 0.000 1.065 256 T CA -0.242 61.826 62.100 -0.053 0.000 1.105 256 T CB 1.218 70.056 68.868 -0.050 0.000 0.979 256 T HN 0.508 nan 8.240 nan 0.000 0.544 257 K N 0.417 120.833 120.400 0.027 0.000 2.141 257 K HA 0.067 4.388 4.320 0.000 0.000 0.202 257 K C 1.352 177.973 176.600 0.034 0.000 1.045 257 K CA 0.591 56.904 56.287 0.043 0.000 0.971 257 K CB -0.079 32.467 32.500 0.076 0.000 0.795 257 K HN 0.880 nan 8.250 nan 0.000 0.459 258 T N -0.009 114.570 114.554 0.043 0.000 2.901 258 T HA 0.368 4.718 4.350 0.000 0.000 0.301 258 T C 0.086 174.811 174.700 0.041 0.000 1.012 258 T CA -0.835 61.291 62.100 0.043 0.000 1.135 258 T CB 1.242 70.144 68.868 0.057 0.000 0.936 258 T HN 0.153 nan 8.240 nan 0.000 0.539 259 A N 2.295 125.136 122.820 0.034 0.000 2.388 259 A HA 0.622 4.942 4.320 0.000 0.000 0.257 259 A C 1.598 179.204 177.584 0.037 0.000 1.095 259 A CA 0.012 52.068 52.037 0.031 0.000 0.791 259 A CB -0.778 18.237 19.000 0.025 0.000 1.029 259 A HN 2.321 nan 8.150 nan 0.000 0.489 260 G N 0.802 109.623 108.800 0.035 0.000 2.199 260 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 260 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 260 G C 0.318 175.245 174.900 0.046 0.000 0.982 260 G CA 0.186 45.309 45.100 0.038 0.000 0.632 260 G HN 0.933 nan 8.290 nan 0.000 0.529 261 L N 0.986 122.240 121.223 0.051 0.000 2.559 261 L HA 0.474 4.814 4.340 0.000 0.000 0.274 261 L C 0.843 177.756 176.870 0.072 0.000 1.205 261 L CA 0.365 55.241 54.840 0.060 0.000 0.907 261 L CB 0.536 42.635 42.059 0.066 0.000 1.153 261 L HN 0.516 nan 8.230 nan 0.000 0.490 262 R N 3.708 124.265 120.500 0.095 0.000 2.710 262 R HA 0.337 4.677 4.340 0.000 0.000 0.270 262 R C -1.158 175.242 176.300 0.166 0.000 1.021 262 R CA -0.947 55.221 56.100 0.114 0.000 0.889 262 R CB 1.574 31.913 30.300 0.065 0.000 1.243 262 R HN 0.489 nan 8.270 nan 0.000 0.464 263 K N 1.910 122.391 120.400 0.135 0.000 2.412 263 K HA 0.078 4.398 4.320 0.000 0.000 0.281 263 K C -0.251 176.308 176.600 -0.067 0.000 1.027 263 K CA -0.243 56.034 56.287 -0.016 0.000 0.989 263 K CB 0.510 32.991 32.500 -0.031 0.000 0.935 263 K HN 0.309 nan 8.250 nan 0.000 0.475 264 L N 3.853 124.987 121.223 -0.148 0.000 2.462 264 L HA 0.029 4.369 4.340 0.000 0.000 0.272 264 L C -0.577 176.260 176.870 -0.055 0.000 1.166 264 L CA 0.986 55.785 54.840 -0.068 0.000 0.880 264 L CB 0.114 42.145 42.059 -0.047 0.000 1.142 264 L HN 0.469 nan 8.230 nan 0.000 0.473 265 K N 3.774 124.164 120.400 -0.017 0.000 2.281 265 K HA 0.307 4.627 4.320 0.000 0.000 0.242 265 K C 0.592 177.198 176.600 0.011 0.000 0.971 265 K CA -0.740 55.541 56.287 -0.010 0.000 0.834 265 K CB 1.617 34.115 32.500 -0.004 0.000 1.181 265 K HN 0.566 nan 8.250 nan 0.000 0.435 266 K N 0.254 120.662 120.400 0.013 0.000 2.360 266 K HA -0.170 4.150 4.320 0.000 0.000 0.201 266 K C 0.446 177.063 176.600 0.029 0.000 1.046 266 K CA 1.542 57.845 56.287 0.027 0.000 0.940 266 K CB 0.058 32.571 32.500 0.022 0.000 0.748 266 K HN 0.395 nan 8.250 nan 0.000 0.465 267 E N 1.325 121.538 120.200 0.022 0.000 2.371 267 E HA -0.061 4.289 4.350 0.000 0.000 0.194 267 E C 1.075 177.689 176.600 0.025 0.000 1.012 267 E CA 0.795 57.208 56.400 0.022 0.000 0.860 267 E CB 0.095 29.806 29.700 0.018 0.000 0.811 267 E HN 0.377 nan 8.360 nan 0.000 0.502 268 D N 0.219 120.635 120.400 0.028 0.000 2.249 268 D HA -0.052 4.588 4.640 0.000 0.000 0.205 268 D C 1.772 178.090 176.300 0.030 0.000 0.962 268 D CA 0.201 54.217 54.000 0.028 0.000 0.860 268 D CB 0.174 40.989 40.800 0.026 0.000 0.955 268 D HN 0.109 nan 8.370 nan 0.000 0.505 269 I N 2.264 122.862 120.570 0.047 0.000 2.093 269 I HA -0.341 3.829 4.170 0.000 0.000 0.239 269 I C 1.826 177.939 176.117 -0.006 0.000 1.026 269 I CA 1.745 63.078 61.300 0.056 0.000 1.295 269 I CB -1.121 36.918 38.000 0.065 0.000 1.007 269 I HN -0.025 nan 8.210 nan 0.000 0.401 270 D N 0.250 120.661 120.400 0.018 0.000 2.160 270 D HA -0.249 4.391 4.640 0.000 0.000 0.189 270 D C 2.282 178.613 176.300 0.052 0.000 1.003 270 D CA 1.511 55.540 54.000 0.049 0.000 0.846 270 D CB -0.351 40.476 40.800 0.044 0.000 0.949 270 D HN 0.432 nan 8.370 nan 0.000 0.446 271 Q N -0.098 119.721 119.800 0.031 0.000 2.050 271 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 271 Q C 2.295 178.305 176.000 0.016 0.000 0.980 271 Q CA 0.974 56.794 55.803 0.029 0.000 0.840 271 Q CB 0.037 28.794 28.738 0.031 0.000 0.898 271 Q HN 0.189 nan 8.270 nan 0.000 0.424 272 V N 0.625 120.529 119.914 -0.017 0.000 2.343 272 V HA -0.243 3.877 4.120 0.000 0.000 0.247 272 V C 2.028 178.050 176.094 -0.122 0.000 1.051 272 V CA 1.644 63.900 62.300 -0.074 0.000 1.036 272 V CB -0.754 30.974 31.823 -0.157 0.000 0.654 272 V HN 0.347 nan 8.190 nan 0.000 0.451 273 F N 1.633 121.286 119.950 -0.494 0.000 2.091 273 F HA -0.197 4.330 4.527 0.000 0.000 0.299 273 F C 2.446 178.134 175.800 -0.187 0.000 1.103 273 F CA 1.961 59.569 58.000 -0.653 0.000 1.228 273 F CB -0.360 38.257 39.000 -0.638 0.000 0.984 273 F HN 0.197 nan 8.300 nan 0.000 0.477 274 E N 0.096 120.202 120.200 -0.157 0.000 2.072 274 E HA -0.175 4.175 4.350 0.000 0.000 0.191 274 E C 2.280 178.866 176.600 -0.024 0.000 0.985 274 E CA 1.167 57.469 56.400 -0.162 0.000 0.801 274 E CB -1.162 28.504 29.700 -0.057 0.000 0.750 274 E HN 0.459 nan 8.360 nan 0.000 0.452 275 L N 0.712 121.986 121.223 0.085 0.000 2.017 275 L HA -0.145 4.195 4.340 0.000 0.000 0.208 275 L C 2.276 179.339 176.870 0.323 0.000 1.073 275 L CA 1.511 56.490 54.840 0.231 0.000 0.745 275 L CB -0.753 41.416 42.059 0.184 0.000 0.894 275 L HN 0.025 nan 8.230 nan 0.000 0.432 276 F N 1.520 121.537 119.950 0.111 0.000 2.046 276 F HA -0.288 4.239 4.527 0.000 0.000 0.297 276 F C 2.509 178.422 175.800 0.188 0.000 1.123 276 F CA 2.609 60.737 58.000 0.213 0.000 1.199 276 F CB -0.685 38.409 39.000 0.156 0.000 0.972 276 F HN 0.315 nan 8.300 nan 0.000 0.474 277 K N -0.173 120.089 120.400 -0.231 0.000 2.103 277 K HA -0.211 4.109 4.320 0.000 0.000 0.207 277 K C 2.302 178.768 176.600 -0.224 0.000 1.048 277 K CA 1.363 57.433 56.287 -0.362 0.000 0.930 277 K CB -0.585 31.677 32.500 -0.398 0.000 0.716 277 K HN 0.134 nan 8.250 nan 0.000 0.444 278 R N 0.577 121.016 120.500 -0.101 0.000 2.080 278 R HA -0.178 4.162 4.340 0.000 0.000 0.236 278 R C 2.249 178.509 176.300 -0.068 0.000 1.137 278 R CA 2.018 58.057 56.100 -0.102 0.000 0.943 278 R CB -0.809 29.477 30.300 -0.023 0.000 0.846 278 R HN 0.546 nan 8.270 nan 0.000 0.431 279 Y N 1.064 121.442 120.300 0.131 0.000 2.163 279 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 279 Y C 2.471 178.346 175.900 -0.042 0.000 1.136 279 Y CA 1.898 60.133 58.100 0.224 0.000 1.147 279 Y CB -0.232 38.474 38.460 0.409 0.000 0.987 279 Y HN 0.153 nan 8.280 nan 0.000 0.509 280 Q N 0.132 119.777 119.800 -0.259 0.000 2.364 280 Q HA -0.155 4.185 4.340 0.000 0.000 0.207 280 Q C 2.115 177.965 176.000 -0.249 0.000 0.970 280 Q CA 1.269 56.921 55.803 -0.251 0.000 0.888 280 Q CB -0.186 28.304 28.738 -0.415 0.000 0.951 280 Q HN 0.645 nan 8.270 nan 0.000 0.469 281 S N 0.224 115.743 115.700 -0.301 0.000 2.537 281 S HA -0.156 4.314 4.470 0.000 0.000 0.240 281 S C 1.602 176.005 174.600 -0.329 0.000 0.981 281 S CA 0.759 58.808 58.200 -0.252 0.000 0.948 281 S CB -0.358 62.706 63.200 -0.228 0.000 0.759 281 S HN 0.493 nan 8.310 nan 0.000 0.531 282 R N -0.182 119.974 120.500 -0.572 0.000 2.236 282 R HA 0.197 4.537 4.340 0.000 0.000 0.208 282 R C -0.128 175.837 176.300 -0.559 0.000 1.036 282 R CA 0.149 55.866 56.100 -0.638 0.000 1.001 282 R CB -0.452 29.337 30.300 -0.852 0.000 0.896 282 R HN 0.448 nan 8.270 nan 0.000 0.464 283 F N 1.353 121.197 119.950 -0.177 0.000 2.378 283 F HA 0.244 4.771 4.527 0.000 0.000 0.325 283 F C 1.397 177.137 175.800 -0.101 0.000 1.097 283 F CA -0.881 57.043 58.000 -0.126 0.000 1.079 283 F CB 1.442 40.372 39.000 -0.116 0.000 1.240 283 F HN -0.139 nan 8.300 nan 0.000 0.519 284 E N 0.352 120.634 120.200 0.136 0.000 2.216 284 E HA 0.040 4.390 4.350 0.000 0.000 0.192 284 E C -0.491 176.115 176.600 0.010 0.000 0.973 284 E CA 0.306 56.728 56.400 0.037 0.000 0.851 284 E CB 0.483 30.193 29.700 0.016 0.000 0.804 284 E HN 0.177 nan 8.360 nan 0.000 0.477 285 L N 1.949 123.172 121.223 0.001 0.000 2.345 285 L HA 0.430 4.770 4.340 0.000 0.000 0.274 285 L C -0.742 176.130 176.870 0.003 0.000 0.999 285 L CA -0.645 54.172 54.840 -0.039 0.000 0.849 285 L CB 0.678 42.669 42.059 -0.113 0.000 1.220 285 L HN -0.005 nan 8.230 nan 0.000 0.422 286 I N 0.857 121.455 120.570 0.047 0.000 3.239 286 I HA 0.632 4.802 4.170 0.000 0.000 0.314 286 I C -1.000 175.191 176.117 0.124 0.000 1.126 286 I CA -0.965 60.410 61.300 0.125 0.000 0.973 286 I CB 2.043 40.133 38.000 0.149 0.000 1.252 286 I HN 0.654 nan 8.210 nan 0.000 0.463 287 Q N 1.978 121.899 119.800 0.202 0.000 2.293 287 Q HA 0.560 4.900 4.340 0.000 0.000 0.261 287 Q C -1.386 174.713 176.000 0.165 0.000 0.960 287 Q CA -0.721 55.124 55.803 0.070 0.000 0.882 287 Q CB 1.754 30.394 28.738 -0.165 0.000 1.275 287 Q HN 0.709 nan 8.270 nan 0.000 0.445 288 I N 4.899 125.523 120.570 0.090 0.000 2.260 288 I HA 0.148 4.318 4.170 0.000 0.000 0.297 288 I C -0.546 175.703 176.117 0.220 0.000 1.143 288 I CA -0.252 61.155 61.300 0.178 0.000 1.271 288 I CB -0.156 37.906 38.000 0.105 0.000 1.461 288 I HN 0.536 nan 8.210 nan 0.000 0.530 289 F N 4.095 124.241 119.950 0.327 0.000 2.543 289 F HA 0.080 4.607 4.527 0.000 0.000 0.375 289 F C 1.598 177.650 175.800 0.420 0.000 1.075 289 F CA -0.191 58.045 58.000 0.393 0.000 1.225 289 F CB 0.693 40.068 39.000 0.624 0.000 1.099 289 F HN 0.419 nan 8.300 nan 0.000 0.561 290 T N 0.450 115.217 114.554 0.354 0.000 2.899 290 T HA 0.128 4.478 4.350 0.000 0.000 0.295 290 T C 1.251 175.962 174.700 0.019 0.000 1.033 290 T CA -0.841 61.401 62.100 0.237 0.000 1.084 290 T CB 1.284 70.223 68.868 0.118 0.000 0.979 290 T HN 0.791 nan 8.240 nan 0.000 0.532 291 K N 0.896 121.125 120.400 -0.284 0.000 2.127 291 K HA -0.239 4.081 4.320 0.000 0.000 0.208 291 K C 2.129 178.581 176.600 -0.247 0.000 1.047 291 K CA 1.994 57.836 56.287 -0.742 0.000 0.927 291 K CB -0.149 32.081 32.500 -0.450 0.000 0.716 291 K HN 0.860 nan 8.250 nan 0.000 0.450 292 E N 0.601 120.761 120.200 -0.068 0.000 2.017 292 E HA -0.237 4.113 4.350 0.000 0.000 0.193 292 E C 1.898 178.547 176.600 0.081 0.000 0.997 292 E CA 1.787 58.196 56.400 0.016 0.000 0.804 292 E CB -0.086 29.627 29.700 0.021 0.000 0.757 292 E HN 0.562 nan 8.360 nan 0.000 0.448 293 E N -0.194 120.067 120.200 0.101 0.000 2.204 293 E HA -0.205 4.145 4.350 0.000 0.000 0.195 293 E C 2.079 178.831 176.600 0.252 0.000 0.990 293 E CA 0.761 57.242 56.400 0.135 0.000 0.821 293 E CB -0.606 29.134 29.700 0.067 0.000 0.750 293 E HN 0.320 nan 8.360 nan 0.000 0.477 294 F N 2.650 122.685 119.950 0.142 0.000 2.075 294 F HA -0.199 4.328 4.527 0.000 0.000 0.297 294 F C 2.467 178.250 175.800 -0.027 0.000 1.113 294 F CA 2.229 60.249 58.000 0.033 0.000 1.218 294 F CB -0.099 38.826 39.000 -0.124 0.000 0.984 294 F HN 0.037 nan 8.300 nan 0.000 0.472 295 E N -1.115 119.218 120.200 0.220 0.000 2.153 295 E HA -0.339 4.011 4.350 0.000 0.000 0.194 295 E C 2.071 178.717 176.600 0.077 0.000 0.988 295 E CA 1.668 58.157 56.400 0.149 0.000 0.811 295 E CB -0.498 29.284 29.700 0.137 0.000 0.746 295 E HN 0.731 nan 8.360 nan 0.000 0.466 296 H N -0.199 118.872 119.070 0.001 0.000 2.395 296 H HA 0.042 4.598 4.556 0.000 0.000 0.299 296 H C 1.914 177.264 175.328 0.036 0.000 1.070 296 H CA 1.874 57.934 56.048 0.020 0.000 1.356 296 H CB -0.134 29.633 29.762 0.008 0.000 1.401 296 H HN 0.203 nan 8.280 nan 0.000 0.524 297 N N -1.442 117.237 118.700 -0.035 0.000 2.309 297 N HA -0.093 4.647 4.740 0.000 0.000 0.182 297 N C 0.478 175.862 175.510 -0.211 0.000 1.018 297 N CA 1.380 54.318 53.050 -0.187 0.000 0.876 297 N CB 0.079 38.161 38.487 -0.675 0.000 0.972 297 N HN 0.382 nan 8.380 nan 0.000 0.434 298 F N -1.387 118.592 119.950 0.048 0.000 2.778 298 F HA 0.355 4.882 4.527 0.000 0.000 0.314 298 F C -0.134 175.602 175.800 -0.106 0.000 1.073 298 F CA -0.751 57.222 58.000 -0.046 0.000 1.218 298 F CB 0.776 39.635 39.000 -0.236 0.000 1.037 298 F HN -0.162 nan 8.300 nan 0.000 0.594 299 I N 1.084 121.678 120.570 0.040 0.000 2.304 299 I HA 0.347 4.517 4.170 0.000 0.000 0.291 299 I C 0.895 176.955 176.117 -0.096 0.000 1.018 299 I CA -0.132 61.143 61.300 -0.041 0.000 1.260 299 I CB 0.568 38.557 38.000 -0.017 0.000 1.390 299 I HN 0.033 nan 8.210 nan 0.000 0.475 300 G N 4.483 113.179 108.800 -0.174 0.000 2.588 300 G HA2 0.167 4.127 3.960 0.000 0.000 0.278 300 G HA3 0.167 4.127 3.960 0.000 0.000 0.278 300 G C -0.254 174.562 174.900 -0.139 0.000 1.307 300 G CA -0.532 44.440 45.100 -0.214 0.000 1.016 300 G HN 0.608 nan 8.290 nan 0.000 0.503 301 E N -0.256 119.873 120.200 -0.118 0.000 2.415 301 E HA 0.047 4.397 4.350 0.000 0.000 0.263 301 E C 0.041 176.595 176.600 -0.077 0.000 0.995 301 E CA -0.138 56.221 56.400 -0.067 0.000 0.915 301 E CB 0.454 30.130 29.700 -0.041 0.000 0.951 301 E HN 0.365 nan 8.360 nan 0.000 0.449 302 E N 2.617 122.788 120.200 -0.048 0.000 2.529 302 E HA -0.092 4.258 4.350 0.000 0.000 0.259 302 E C -0.736 175.837 176.600 -0.046 0.000 0.966 302 E CA 0.918 57.291 56.400 -0.045 0.000 0.937 302 E CB 0.198 29.884 29.700 -0.023 0.000 0.923 302 E HN 0.573 nan 8.360 nan 0.000 0.468 303 S N 2.805 118.472 115.700 -0.055 0.000 3.292 303 S HA -0.233 4.237 4.470 0.000 0.000 0.360 303 S C -0.086 174.487 174.600 -0.045 0.000 0.930 303 S CA 0.551 58.723 58.200 -0.047 0.000 1.317 303 S CB -1.957 61.226 63.200 -0.028 0.000 0.920 303 S HN 0.467 nan 8.310 nan 0.000 0.540 304 L N 2.363 123.546 121.223 -0.066 0.000 2.325 304 L HA 0.593 4.933 4.340 0.000 0.000 0.279 304 L C -1.246 175.594 176.870 -0.049 0.000 1.054 304 L CA -2.372 52.434 54.840 -0.056 0.000 0.804 304 L CB 0.628 42.640 42.059 -0.078 0.000 1.200 304 L HN 0.278 nan 8.230 nan 0.000 0.436 305 P HA 0.037 nan 4.420 nan 0.000 0.272 305 P C 0.752 178.057 177.300 0.008 0.000 1.240 305 P CA -0.534 62.562 63.100 -0.005 0.000 0.791 305 P CB 1.171 32.873 31.700 0.004 0.000 0.978 306 L N 1.331 122.577 121.223 0.039 0.000 2.051 306 L HA -0.226 4.114 4.340 0.000 0.000 0.214 306 L C 1.987 178.930 176.870 0.123 0.000 1.076 306 L CA 2.167 57.068 54.840 0.102 0.000 0.758 306 L CB -0.994 41.133 42.059 0.113 0.000 0.890 306 L HN 0.494 nan 8.230 nan 0.000 0.433 307 D N -1.711 118.731 120.400 0.070 0.000 2.378 307 D HA -0.204 4.436 4.640 0.000 0.000 0.222 307 D C 1.619 177.948 176.300 0.049 0.000 0.980 307 D CA 0.870 54.903 54.000 0.054 0.000 0.907 307 D CB 0.035 40.850 40.800 0.025 0.000 0.899 307 D HN 0.403 nan 8.370 nan 0.000 0.527 308 K N -0.434 119.993 120.400 0.044 0.000 2.464 308 K HA 0.044 4.364 4.320 0.000 0.000 0.206 308 K C 0.697 177.304 176.600 0.012 0.000 1.186 308 K CA -0.306 55.995 56.287 0.023 0.000 0.990 308 K CB 0.888 33.387 32.500 -0.001 0.000 1.003 308 K HN -0.021 nan 8.250 nan 0.000 0.562 309 Q N 1.391 121.182 119.800 -0.016 0.000 2.283 309 Q HA -0.050 4.290 4.340 0.000 0.000 0.301 309 Q C 0.482 176.441 176.000 -0.069 0.000 1.063 309 Q CA -0.052 55.648 55.803 -0.173 0.000 0.952 309 Q CB 0.834 29.314 28.738 -0.430 0.000 1.166 309 Q HN -0.025 nan 8.270 nan 0.000 0.381 310 V N 4.745 124.532 119.914 -0.212 0.000 2.484 310 V HA 0.048 4.168 4.120 0.000 0.000 0.236 310 V C 0.590 176.520 176.094 -0.274 0.000 1.062 310 V CA 0.334 62.539 62.300 -0.157 0.000 1.081 310 V CB 0.041 31.679 31.823 -0.309 0.000 0.751 310 V HN 0.770 nan 8.190 nan 0.000 0.484 311 I N 0.390 120.568 120.570 -0.654 0.000 2.353 311 I HA 0.440 4.610 4.170 0.000 0.000 0.293 311 I C -1.271 174.565 176.117 -0.469 0.000 0.992 311 I CA -0.284 60.704 61.300 -0.520 0.000 1.268 311 I CB 0.811 38.413 38.000 -0.664 0.000 1.387 311 I HN 0.009 nan 8.210 nan 0.000 0.478 312 F N 5.942 125.637 119.950 -0.425 0.000 2.403 312 F HA 0.534 5.061 4.527 0.000 0.000 0.355 312 F C 0.162 175.626 175.800 -0.560 0.000 1.119 312 F CA -0.392 57.245 58.000 -0.606 0.000 1.007 312 F CB 1.505 39.893 39.000 -1.019 0.000 1.194 312 F HN 0.322 nan 8.300 nan 0.000 0.443 313 S N 3.296 118.677 115.700 -0.531 0.000 2.502 313 S HA 0.734 5.204 4.470 0.000 0.000 0.304 313 S C -1.408 172.749 174.600 -0.738 0.000 1.097 313 S CA -0.751 57.223 58.200 -0.377 0.000 1.045 313 S CB 1.073 64.235 63.200 -0.063 0.000 1.019 313 S HN 0.421 nan 8.310 nan 0.000 0.481 314 Y N 0.346 120.462 120.300 -0.307 0.000 2.545 314 Y HA 0.754 5.304 4.550 0.000 0.000 0.348 314 Y C -0.184 175.477 175.900 -0.399 0.000 1.002 314 Y CA -0.957 56.878 58.100 -0.441 0.000 1.039 314 Y CB 1.642 39.656 38.460 -0.743 0.000 1.271 314 Y HN 0.461 nan 8.280 nan 0.000 0.467 315 V N 1.989 121.871 119.914 -0.053 0.000 3.007 315 V HA 0.674 4.794 4.120 0.000 0.000 0.311 315 V C -1.593 174.514 176.094 0.022 0.000 1.120 315 V CA -0.854 61.465 62.300 0.032 0.000 0.980 315 V CB 2.508 34.379 31.823 0.079 0.000 1.033 315 V HN 0.519 nan 8.190 nan 0.000 0.429 316 V N 4.559 124.503 119.914 0.051 0.000 2.334 316 V HA 0.439 4.559 4.120 0.000 0.000 0.281 316 V C -0.058 176.066 176.094 0.049 0.000 1.016 316 V CA -0.450 61.882 62.300 0.053 0.000 0.832 316 V CB 1.399 33.260 31.823 0.064 0.000 0.999 316 V HN 0.895 nan 8.190 nan 0.000 0.439 317 E N 4.830 125.056 120.200 0.043 0.000 2.115 317 E HA 0.288 4.638 4.350 0.000 0.000 0.282 317 E C -0.377 176.243 176.600 0.034 0.000 0.987 317 E CA -0.694 55.729 56.400 0.038 0.000 0.797 317 E CB 0.798 30.519 29.700 0.035 0.000 1.086 317 E HN 0.574 nan 8.360 nan 0.000 0.397 318 Q N 3.979 123.798 119.800 0.031 0.000 2.417 318 Q HA 0.076 4.416 4.340 0.000 0.000 0.241 318 Q C -1.631 174.385 176.000 0.025 0.000 1.008 318 Q CA -1.610 54.210 55.803 0.028 0.000 0.901 318 Q CB 0.349 29.103 28.738 0.026 0.000 1.259 318 Q HN 0.492 nan 8.270 nan 0.000 0.489 319 P HA -0.278 nan 4.420 nan 0.000 0.224 319 P C 0.591 177.903 177.300 0.020 0.000 1.153 319 P CA 2.181 65.294 63.100 0.020 0.000 0.947 319 P CB 0.013 31.724 31.700 0.019 0.000 0.790 320 D N -2.678 117.734 120.400 0.021 0.000 2.264 320 D HA 0.002 4.642 4.640 0.000 0.000 0.208 320 D C 1.582 177.895 176.300 0.021 0.000 0.966 320 D CA 1.614 55.626 54.000 0.020 0.000 0.864 320 D CB -0.889 39.923 40.800 0.020 0.000 0.933 320 D HN 0.407 nan 8.370 nan 0.000 0.499 321 G N -0.483 108.331 108.800 0.024 0.000 2.336 321 G HA2 -0.232 3.728 3.960 0.000 0.000 0.194 321 G HA3 -0.232 3.728 3.960 0.000 0.000 0.194 321 G C 0.158 175.075 174.900 0.028 0.000 0.999 321 G CA -0.133 44.982 45.100 0.025 0.000 0.669 321 G HN 0.405 nan 8.290 nan 0.000 0.482 322 K N 1.635 122.052 120.400 0.029 0.000 2.436 322 K HA 0.280 4.600 4.320 0.000 0.000 0.282 322 K C 0.315 176.936 176.600 0.035 0.000 1.044 322 K CA -0.270 56.037 56.287 0.033 0.000 1.028 322 K CB 0.067 32.587 32.500 0.033 0.000 0.919 322 K HN 0.117 nan 8.250 nan 0.000 0.474 323 I N 4.691 125.284 120.570 0.039 0.000 2.416 323 I HA -0.001 4.169 4.170 0.000 0.000 0.288 323 I C 1.296 177.437 176.117 0.040 0.000 1.051 323 I CA 0.278 61.605 61.300 0.044 0.000 1.375 323 I CB 1.044 39.075 38.000 0.051 0.000 1.407 323 I HN 0.688 nan 8.210 nan 0.000 0.516 324 T N 3.947 118.521 114.554 0.033 0.000 3.018 324 T HA 0.153 4.503 4.350 0.000 0.000 0.246 324 T C 0.340 175.039 174.700 -0.001 0.000 1.026 324 T CA 0.292 62.392 62.100 0.000 0.000 1.081 324 T CB 0.461 69.330 68.868 0.002 0.000 0.970 324 T HN 0.549 nan 8.240 nan 0.000 0.475 325 D N -0.100 120.337 120.400 0.061 0.000 2.645 325 D HA 0.532 5.172 4.640 0.000 0.000 0.228 325 D C -1.632 174.792 176.300 0.207 0.000 1.148 325 D CA -0.515 53.551 54.000 0.109 0.000 0.860 325 D CB 2.951 43.812 40.800 0.102 0.000 1.548 325 D HN 0.195 nan 8.370 nan 0.000 0.460 326 F N 2.101 122.094 119.950 0.071 0.000 2.622 326 F HA 0.545 5.072 4.527 0.000 0.000 0.318 326 F C -2.099 173.805 175.800 0.173 0.000 1.135 326 F CA -0.788 57.223 58.000 0.019 0.000 1.015 326 F CB 1.264 40.288 39.000 0.040 0.000 1.275 326 F HN 0.357 nan 8.300 nan 0.000 0.457 327 F N 2.496 122.083 119.950 -0.606 0.000 2.662 327 F HA 0.888 5.416 4.527 0.000 0.000 0.312 327 F C -1.388 174.115 175.800 -0.495 0.000 1.113 327 F CA -0.783 56.871 58.000 -0.575 0.000 0.951 327 F CB 1.704 40.648 39.000 -0.094 0.000 1.344 327 F HN 0.571 nan 8.300 nan 0.000 0.462 328 S N 1.027 116.812 115.700 0.141 0.000 2.556 328 S HA 0.878 5.348 4.470 0.000 0.000 0.271 328 S C -1.432 173.539 174.600 0.618 0.000 1.135 328 S CA -0.735 57.620 58.200 0.258 0.000 0.858 328 S CB 2.019 65.301 63.200 0.137 0.000 1.114 328 S HN 1.365 nan 8.310 nan 0.000 0.468 329 F N -0.819 119.464 119.950 0.556 0.000 2.643 329 F HA 0.892 5.419 4.527 0.000 0.000 0.314 329 F C -1.259 174.784 175.800 0.405 0.000 1.096 329 F CA -1.550 56.713 58.000 0.439 0.000 0.953 329 F CB 0.732 39.963 39.000 0.385 0.000 1.345 329 F HN 0.811 nan 8.300 nan 0.000 0.468 330 Y N -0.747 119.796 120.300 0.405 0.000 2.536 330 Y HA 0.754 5.304 4.550 0.000 0.000 0.347 330 Y C -0.814 175.304 175.900 0.363 0.000 1.000 330 Y CA -1.669 56.565 58.100 0.223 0.000 1.051 330 Y CB 1.574 39.968 38.460 -0.110 0.000 1.259 330 Y HN 0.800 nan 8.280 nan 0.000 0.468 331 S N 4.052 120.036 115.700 0.472 0.000 2.422 331 S HA 0.496 4.966 4.470 0.000 0.000 0.298 331 S C -1.151 173.640 174.600 0.317 0.000 1.118 331 S CA -0.710 57.681 58.200 0.318 0.000 1.083 331 S CB -0.156 63.248 63.200 0.340 0.000 0.971 331 S HN 0.760 nan 8.310 nan 0.000 0.478 332 L N 8.285 129.617 121.223 0.182 0.000 2.454 332 L HA 0.500 4.840 4.340 0.000 0.000 0.258 332 L C -2.452 174.318 176.870 -0.167 0.000 1.025 332 L CA -1.974 52.852 54.840 -0.023 0.000 0.901 332 L CB 2.056 44.123 42.059 0.013 0.000 1.210 332 L HN 0.513 nan 8.230 nan 0.000 0.457 333 P HA 0.221 nan 4.420 nan 0.000 0.276 333 P C -0.748 176.462 177.300 -0.151 0.000 1.244 333 P CA -0.084 62.876 63.100 -0.234 0.000 0.801 333 P CB 1.004 32.623 31.700 -0.136 0.000 1.006 334 F N -0.713 119.070 119.950 -0.278 0.000 2.411 334 F HA 0.306 4.833 4.527 0.000 0.000 0.324 334 F C 1.210 176.921 175.800 -0.149 0.000 1.086 334 F CA -0.673 57.184 58.000 -0.239 0.000 1.028 334 F CB 1.605 40.428 39.000 -0.296 0.000 1.284 334 F HN 0.072 nan 8.300 nan 0.000 0.501 335 T N 2.716 117.348 114.554 0.130 0.000 2.794 335 T HA 0.479 4.829 4.350 0.000 0.000 0.280 335 T C -0.393 174.348 174.700 0.069 0.000 0.987 335 T CA -0.387 61.748 62.100 0.060 0.000 0.993 335 T CB 0.823 69.716 68.868 0.042 0.000 0.939 335 T HN 0.228 nan 8.240 nan 0.000 0.449 336 I N 4.423 125.022 120.570 0.048 0.000 2.354 336 I HA 0.317 4.487 4.170 0.000 0.000 0.292 336 I C 0.717 176.869 176.117 0.058 0.000 0.989 336 I CA -0.530 60.810 61.300 0.067 0.000 1.188 336 I CB 1.248 39.266 38.000 0.029 0.000 1.342 336 I HN 0.502 nan 8.210 nan 0.000 0.457 337 L N 5.150 126.411 121.223 0.063 0.000 2.195 337 L HA 0.068 4.408 4.340 0.000 0.000 0.210 337 L C 1.536 178.425 176.870 0.032 0.000 1.167 337 L CA 0.027 54.889 54.840 0.036 0.000 2.087 337 L CB -0.335 41.736 42.059 0.019 0.000 1.781 337 L HN 0.670 nan 8.230 nan 0.000 0.963 338 N N 1.096 119.812 118.700 0.027 0.000 2.747 338 N HA -0.096 4.644 4.740 0.000 0.000 0.252 338 N C -0.479 175.041 175.510 0.017 0.000 1.352 338 N CA 0.078 53.138 53.050 0.016 0.000 0.960 338 N CB -0.847 37.645 38.487 0.008 0.000 1.303 338 N HN 0.357 nan 8.380 nan 0.000 0.518 339 N N 0.418 119.134 118.700 0.027 0.000 2.424 339 N HA 0.019 4.759 4.740 0.000 0.000 0.271 339 N C 1.178 176.688 175.510 0.001 0.000 0.985 339 N CA -0.477 52.590 53.050 0.028 0.000 0.921 339 N CB 1.434 39.966 38.487 0.075 0.000 1.149 339 N HN 0.119 nan 8.380 nan 0.000 0.492 340 T N 1.458 115.997 114.554 -0.025 0.000 3.035 340 T HA -0.029 4.321 4.350 0.000 0.000 0.268 340 T C 1.264 175.903 174.700 -0.102 0.000 1.109 340 T CA 1.244 63.313 62.100 -0.051 0.000 1.119 340 T CB -0.047 68.793 68.868 -0.048 0.000 0.900 340 T HN 0.490 nan 8.240 nan 0.000 0.503 341 K N -1.366 118.942 120.400 -0.153 0.000 2.365 341 K HA 0.216 4.536 4.320 0.000 0.000 0.195 341 K C -0.730 175.512 176.600 -0.596 0.000 1.079 341 K CA 0.008 56.066 56.287 -0.382 0.000 0.979 341 K CB 0.625 32.842 32.500 -0.472 0.000 0.929 341 K HN 0.412 nan 8.250 nan 0.000 0.523 342 Y N -0.375 119.894 120.300 -0.052 0.000 2.512 342 Y HA 0.326 4.876 4.550 0.000 0.000 0.348 342 Y C 0.514 176.383 175.900 -0.052 0.000 0.990 342 Y CA -0.993 57.071 58.100 -0.061 0.000 1.033 342 Y CB 1.913 40.321 38.460 -0.087 0.000 1.259 342 Y HN -0.303 nan 8.280 nan 0.000 0.461 343 K N 0.252 120.717 120.400 0.110 0.000 2.464 343 K HA 0.238 4.558 4.320 0.000 0.000 0.206 343 K C -0.916 175.701 176.600 0.028 0.000 1.186 343 K CA 0.335 56.651 56.287 0.048 0.000 0.990 343 K CB 0.990 33.503 32.500 0.022 0.000 1.003 343 K HN 0.678 nan 8.250 nan 0.000 0.562 344 D N 0.626 121.036 120.400 0.017 0.000 2.645 344 D HA 0.306 4.946 4.640 0.000 0.000 0.228 344 D C -1.120 175.112 176.300 -0.114 0.000 1.148 344 D CA -0.660 53.320 54.000 -0.034 0.000 0.860 344 D CB 2.363 43.145 40.800 -0.030 0.000 1.548 344 D HN -0.204 nan 8.370 nan 0.000 0.460 345 L N 0.998 122.118 121.223 -0.172 0.000 2.372 345 L HA 0.497 4.837 4.340 0.000 0.000 0.274 345 L C 0.032 176.708 176.870 -0.322 0.000 0.988 345 L CA -0.302 54.347 54.840 -0.319 0.000 0.833 345 L CB 1.652 43.419 42.059 -0.487 0.000 1.236 345 L HN 0.493 nan 8.230 nan 0.000 0.410 346 G N 6.114 114.734 108.800 -0.299 0.000 2.354 346 G HA2 0.492 4.452 3.960 0.000 0.000 0.266 346 G HA3 0.492 4.452 3.960 0.000 0.000 0.266 346 G C -0.520 174.159 174.900 -0.368 0.000 1.242 346 G CA -0.112 44.825 45.100 -0.272 0.000 0.923 346 G HN 0.572 nan 8.290 nan 0.000 0.476 347 I N 2.454 122.791 120.570 -0.390 0.000 2.439 347 I HA 0.378 4.548 4.170 0.000 0.000 0.283 347 I C 0.672 176.516 176.117 -0.454 0.000 1.023 347 I CA -0.670 60.313 61.300 -0.529 0.000 1.100 347 I CB 2.211 39.752 38.000 -0.764 0.000 1.238 347 I HN 0.522 nan 8.210 nan 0.000 0.445 348 G N 5.060 113.588 108.800 -0.454 0.000 2.367 348 G HA2 0.581 4.541 3.960 0.000 0.000 0.314 348 G HA3 0.581 4.541 3.960 0.000 0.000 0.314 348 G C -1.484 172.960 174.900 -0.760 0.000 1.130 348 G CA -0.234 44.640 45.100 -0.376 0.000 0.864 348 G HN 0.412 nan 8.290 nan 0.000 0.486 349 Y N 1.322 121.253 120.300 -0.615 0.000 2.326 349 Y HA 0.304 4.854 4.550 0.000 0.000 0.331 349 Y C 0.265 175.874 175.900 -0.486 0.000 0.962 349 Y CA -0.934 56.761 58.100 -0.674 0.000 1.167 349 Y CB 2.021 39.961 38.460 -0.867 0.000 1.148 349 Y HN 0.506 nan 8.280 nan 0.000 0.463 350 L N 4.242 125.226 121.223 -0.399 0.000 2.525 350 L HA -0.028 4.312 4.340 0.000 0.000 0.278 350 L C -0.685 176.425 176.870 0.400 0.000 1.218 350 L CA 0.622 55.480 54.840 0.030 0.000 0.878 350 L CB -0.068 42.003 42.059 0.019 0.000 1.127 350 L HN 0.698 nan 8.230 nan 0.000 0.492 351 Y N 4.313 124.839 120.300 0.376 0.000 2.583 351 Y HA 0.401 4.951 4.550 0.000 0.000 0.116 351 Y C -0.593 175.447 175.900 0.232 0.000 0.926 351 Y CA -0.634 57.693 58.100 0.378 0.000 1.758 351 Y CB -0.133 38.703 38.460 0.627 0.000 1.119 351 Y HN 0.478 nan 8.280 nan 0.000 0.307 352 Y N 1.116 121.576 120.300 0.266 0.000 2.361 352 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 352 Y C -0.910 175.003 175.900 0.022 0.000 1.101 352 Y CA -0.627 57.524 58.100 0.085 0.000 1.137 352 Y CB 0.941 39.372 38.460 -0.048 0.000 1.207 352 Y HN 0.248 nan 8.280 nan 0.000 0.463 353 Y N -0.504 120.009 120.300 0.354 0.000 2.625 353 Y HA 0.949 5.499 4.550 0.000 0.000 0.338 353 Y C -1.493 174.676 175.900 0.449 0.000 1.123 353 Y CA -1.996 56.195 58.100 0.151 0.000 1.046 353 Y CB 1.148 39.695 38.460 0.146 0.000 1.299 353 Y HN 0.686 nan 8.280 nan 0.000 0.464 354 A N 1.027 124.135 122.820 0.480 0.000 2.574 354 A HA 0.783 5.103 4.320 0.000 0.000 0.297 354 A C -1.193 176.380 177.584 -0.019 0.000 1.062 354 A CA -0.204 51.913 52.037 0.134 0.000 0.686 354 A CB 1.698 21.050 19.000 0.587 0.000 1.285 354 A HN 1.351 nan 8.150 nan 0.000 0.403 355 T N -0.227 114.120 114.554 -0.346 0.000 2.982 355 T HA 0.488 4.838 4.350 0.000 0.000 0.321 355 T C -1.158 173.205 174.700 -0.562 0.000 1.229 355 T CA 0.193 62.132 62.100 -0.269 0.000 1.044 355 T CB 1.404 70.179 68.868 -0.155 0.000 1.184 355 T HN 0.901 nan 8.240 nan 0.000 0.477 356 D N 2.662 122.660 120.400 -0.670 0.000 2.395 356 D HA 0.349 4.989 4.640 0.000 0.000 0.226 356 D C 1.668 177.697 176.300 -0.452 0.000 1.146 356 D CA 0.266 53.507 54.000 -1.266 0.000 0.830 356 D CB 0.014 40.297 40.800 -0.862 0.000 0.958 356 D HN 0.566 nan 8.370 nan 0.000 0.501 357 A N 1.815 124.520 122.820 -0.191 0.000 1.873 357 A HA -0.220 4.100 4.320 0.000 0.000 0.218 357 A C 1.706 179.400 177.584 0.184 0.000 1.193 357 A CA 1.862 53.912 52.037 0.022 0.000 0.629 357 A CB -0.543 18.476 19.000 0.032 0.000 0.826 357 A HN 0.419 nan 8.150 nan 0.000 0.447 358 D N -1.727 118.821 120.400 0.246 0.000 2.358 358 D HA 0.111 4.751 4.640 0.000 0.000 0.224 358 D C 1.122 177.756 176.300 0.557 0.000 1.123 358 D CA -0.327 53.892 54.000 0.364 0.000 0.833 358 D CB -0.828 40.062 40.800 0.149 0.000 0.946 358 D HN 0.564 nan 8.370 nan 0.000 0.505 359 F N 0.919 121.001 119.950 0.220 0.000 2.146 359 F HA -0.165 4.362 4.527 0.000 0.000 0.298 359 F C 2.443 178.323 175.800 0.133 0.000 1.096 359 F CA 0.438 58.530 58.000 0.153 0.000 1.275 359 F CB 0.132 39.203 39.000 0.118 0.000 1.008 359 F HN -0.039 nan 8.300 nan 0.000 0.480 360 Q N 0.393 120.393 119.800 0.334 0.000 2.096 360 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 360 Q C 0.600 176.628 176.000 0.046 0.000 0.982 360 Q CA 1.074 56.948 55.803 0.119 0.000 0.850 360 Q CB -0.943 27.799 28.738 0.006 0.000 0.901 360 Q HN 0.260 nan 8.270 nan 0.000 0.422 361 F N 2.210 122.216 119.950 0.095 0.000 2.589 361 F HA -0.083 4.445 4.527 0.000 0.000 0.352 361 F C 1.853 177.675 175.800 0.036 0.000 1.168 361 F CA 0.336 58.375 58.000 0.065 0.000 1.353 361 F CB 0.455 39.502 39.000 0.078 0.000 1.116 361 F HN -0.026 nan 8.300 nan 0.000 0.608 362 K N 0.529 121.045 120.400 0.193 0.000 2.172 362 K HA 0.042 4.362 4.320 0.000 0.000 0.203 362 K C 0.203 176.832 176.600 0.049 0.000 1.040 362 K CA 0.561 56.895 56.287 0.078 0.000 0.974 362 K CB -0.203 32.319 32.500 0.036 0.000 0.857 362 K HN 0.575 nan 8.250 nan 0.000 0.464 363 D N 1.137 121.581 120.400 0.073 0.000 2.193 363 D HA 0.084 4.724 4.640 0.000 0.000 0.249 363 D C 0.558 176.863 176.300 0.009 0.000 1.034 363 D CA -0.250 53.755 54.000 0.007 0.000 0.902 363 D CB 2.324 43.135 40.800 0.019 0.000 1.182 363 D HN 0.015 nan 8.370 nan 0.000 0.436 364 R N 2.638 123.077 120.500 -0.102 0.000 2.062 364 R HA -0.073 4.267 4.340 0.000 0.000 0.226 364 R C 1.386 177.749 176.300 0.105 0.000 1.125 364 R CA 1.022 57.077 56.100 -0.075 0.000 0.966 364 R CB -0.112 30.037 30.300 -0.251 0.000 0.861 364 R HN 0.393 nan 8.270 nan 0.000 0.433 365 F N 1.935 121.875 119.950 -0.016 0.000 2.802 365 F HA 0.075 4.602 4.527 0.000 0.000 0.300 365 F C 0.575 176.367 175.800 -0.013 0.000 1.168 365 F CA -0.572 57.419 58.000 -0.015 0.000 1.433 365 F CB -0.948 38.045 39.000 -0.010 0.000 1.115 365 F HN 0.052 nan 8.300 nan 0.000 0.582 366 D N 2.377 122.870 120.400 0.156 0.000 2.451 366 D HA -0.057 4.583 4.640 0.000 0.000 0.254 366 D C -1.657 174.669 176.300 0.044 0.000 1.204 366 D CA -1.071 52.989 54.000 0.101 0.000 0.896 366 D CB 1.419 42.291 40.800 0.121 0.000 1.136 366 D HN 0.022 nan 8.370 nan 0.000 0.499 367 P HA -0.213 nan 4.420 nan 0.000 0.218 367 P C 0.989 178.276 177.300 -0.023 0.000 1.152 367 P CA 1.926 65.035 63.100 0.015 0.000 0.857 367 P CB 0.081 31.797 31.700 0.028 0.000 0.787 368 K N -2.025 118.361 120.400 -0.023 0.000 2.367 368 K HA 0.345 4.665 4.320 0.000 0.000 0.194 368 K C 1.815 178.122 176.600 -0.489 0.000 1.027 368 K CA 0.590 56.833 56.287 -0.073 0.000 1.075 368 K CB -0.239 32.333 32.500 0.121 0.000 0.845 368 K HN -0.072 nan 8.250 nan 0.000 0.529 369 A N 1.743 124.167 122.820 -0.661 0.000 1.898 369 A HA -0.037 4.283 4.320 0.000 0.000 0.214 369 A C 2.104 179.414 177.584 -0.457 0.000 1.183 369 A CA 1.579 52.959 52.037 -1.094 0.000 0.622 369 A CB -0.948 17.733 19.000 -0.532 0.000 0.824 369 A HN 0.313 nan 8.150 nan 0.000 0.444 370 T N 0.232 114.668 114.554 -0.197 0.000 2.607 370 T HA -0.213 4.137 4.350 0.000 0.000 0.267 370 T C 2.051 176.708 174.700 -0.072 0.000 1.049 370 T CA 2.042 64.105 62.100 -0.062 0.000 1.162 370 T CB -0.240 68.619 68.868 -0.015 0.000 0.863 370 T HN 0.456 nan 8.240 nan 0.000 0.424 371 K N 1.397 121.739 120.400 -0.097 0.000 2.001 371 K HA -0.007 4.313 4.320 0.000 0.000 0.214 371 K C 2.371 178.941 176.600 -0.049 0.000 1.050 371 K CA 1.564 57.818 56.287 -0.055 0.000 0.934 371 K CB -0.868 31.609 32.500 -0.039 0.000 0.718 371 K HN 0.287 nan 8.250 nan 0.000 0.443 372 A N 0.664 123.423 122.820 -0.102 0.000 1.978 372 A HA -0.167 4.153 4.320 0.000 0.000 0.220 372 A C 2.232 179.813 177.584 -0.005 0.000 1.170 372 A CA 1.589 53.608 52.037 -0.030 0.000 0.636 372 A CB -0.642 18.358 19.000 0.001 0.000 0.810 372 A HN 0.394 nan 8.150 nan 0.000 0.448 373 L N -0.726 120.482 121.223 -0.024 0.000 2.044 373 L HA -0.162 4.178 4.340 0.000 0.000 0.205 373 L C 2.616 179.522 176.870 0.061 0.000 1.075 373 L CA 2.238 57.105 54.840 0.045 0.000 0.747 373 L CB -0.442 41.669 42.059 0.087 0.000 0.903 373 L HN 0.580 nan 8.230 nan 0.000 0.435 374 K N -0.266 120.165 120.400 0.051 0.000 2.020 374 K HA -0.253 4.067 4.320 0.000 0.000 0.212 374 K C 1.928 178.555 176.600 0.045 0.000 1.050 374 K CA 2.483 58.809 56.287 0.067 0.000 0.929 374 K CB -0.324 32.203 32.500 0.044 0.000 0.714 374 K HN 0.478 nan 8.250 nan 0.000 0.443 375 T N -1.459 113.107 114.554 0.020 0.000 2.881 375 T HA -0.123 4.227 4.350 0.000 0.000 0.270 375 T C 1.987 176.684 174.700 -0.005 0.000 1.068 375 T CA 1.152 63.254 62.100 0.003 0.000 1.131 375 T CB -0.172 68.697 68.868 0.001 0.000 0.871 375 T HN 0.189 nan 8.240 nan 0.000 0.479 376 R N 0.739 121.242 120.500 0.006 0.000 2.080 376 R HA 0.356 4.696 4.340 0.000 0.000 0.222 376 R C 2.435 178.712 176.300 -0.038 0.000 1.107 376 R CA 0.909 57.006 56.100 -0.005 0.000 0.980 376 R CB -1.011 29.294 30.300 0.008 0.000 0.879 376 R HN 0.471 nan 8.270 nan 0.000 0.439 377 L N -0.624 120.582 121.223 -0.028 0.000 2.046 377 L HA -0.239 4.101 4.340 0.000 0.000 0.208 377 L C 2.373 179.104 176.870 -0.231 0.000 1.077 377 L CA 1.311 56.082 54.840 -0.116 0.000 0.747 377 L CB -0.455 41.643 42.059 0.065 0.000 0.896 377 L HN 0.304 nan 8.230 nan 0.000 0.432 378 C N 0.111 119.361 119.300 -0.083 0.000 2.413 378 C HA -0.191 4.269 4.460 0.000 0.000 0.277 378 C C 2.658 177.582 174.990 -0.110 0.000 1.228 378 C CA 0.918 59.888 59.018 -0.080 0.000 1.731 378 C CB -0.737 26.991 27.740 -0.021 0.000 2.042 378 C HN 0.513 nan 8.230 nan 0.000 0.468 379 E N 0.188 120.336 120.200 -0.086 0.000 2.070 379 E HA -0.226 4.124 4.350 0.000 0.000 0.197 379 E C 2.047 178.608 176.600 -0.065 0.000 1.004 379 E CA 1.288 57.657 56.400 -0.053 0.000 0.805 379 E CB -0.231 29.451 29.700 -0.030 0.000 0.744 379 E HN 0.626 nan 8.360 nan 0.000 0.451 380 L N 0.492 121.629 121.223 -0.144 0.000 2.023 380 L HA -0.168 4.172 4.340 0.000 0.000 0.205 380 L C 2.348 178.866 176.870 -0.586 0.000 1.073 380 L CA 0.569 55.271 54.840 -0.230 0.000 0.745 380 L CB -0.248 41.725 42.059 -0.142 0.000 0.900 380 L HN 0.181 nan 8.230 nan 0.000 0.435 381 I N -1.239 118.946 120.570 -0.641 0.000 2.546 381 I HA -0.270 3.900 4.170 0.000 0.000 0.255 381 I C 2.422 178.268 176.117 -0.450 0.000 1.163 381 I CA 1.295 62.157 61.300 -0.730 0.000 1.457 381 I CB -1.220 36.111 38.000 -1.116 0.000 1.092 381 I HN 0.242 nan 8.210 nan 0.000 0.434 382 Y N 2.674 122.738 120.300 -0.394 0.000 2.097 382 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 382 Y C 2.221 177.916 175.900 -0.342 0.000 1.152 382 Y CA 2.033 59.958 58.100 -0.291 0.000 1.136 382 Y CB -0.371 37.971 38.460 -0.196 0.000 0.975 382 Y HN 0.193 nan 8.280 nan 0.000 0.498 383 D N -0.147 120.089 120.400 -0.273 0.000 2.182 383 D HA -0.184 4.456 4.640 0.000 0.000 0.201 383 D C 2.215 178.251 176.300 -0.441 0.000 0.986 383 D CA 1.382 55.200 54.000 -0.303 0.000 0.847 383 D CB -0.571 40.173 40.800 -0.095 0.000 0.942 383 D HN 0.489 nan 8.370 nan 0.000 0.467 384 A N 0.010 122.431 122.820 -0.666 0.000 1.930 384 A HA -0.172 4.148 4.320 0.000 0.000 0.217 384 A C 2.430 179.419 177.584 -0.992 0.000 1.175 384 A CA 1.160 52.766 52.037 -0.719 0.000 0.627 384 A CB -0.848 17.656 19.000 -0.826 0.000 0.815 384 A HN 0.366 nan 8.150 nan 0.000 0.443 385 C N -0.884 117.793 119.300 -1.038 0.000 2.429 385 C HA -0.081 4.379 4.460 0.000 0.000 0.277 385 C C 2.499 177.021 174.990 -0.781 0.000 1.262 385 C CA 0.915 59.286 59.018 -1.077 0.000 1.733 385 C CB -1.425 25.822 27.740 -0.821 0.000 2.010 385 C HN 0.615 nan 8.230 nan 0.000 0.483 386 I N 0.936 121.110 120.570 -0.660 0.000 2.127 386 I HA -0.233 3.937 4.170 0.000 0.000 0.241 386 I C 2.389 178.276 176.117 -0.383 0.000 1.075 386 I CA 1.732 62.745 61.300 -0.479 0.000 1.334 386 I CB -0.476 37.281 38.000 -0.406 0.000 1.040 386 I HN 0.277 nan 8.210 nan 0.000 0.405 387 L N -0.141 120.860 121.223 -0.371 0.000 2.046 387 L HA -0.222 4.118 4.340 0.000 0.000 0.208 387 L C 2.679 179.423 176.870 -0.210 0.000 1.077 387 L CA 1.489 56.201 54.840 -0.214 0.000 0.747 387 L CB -0.832 41.130 42.059 -0.161 0.000 0.896 387 L HN 0.266 nan 8.230 nan 0.000 0.432 388 A N -0.073 122.412 122.820 -0.559 0.000 1.898 388 A HA -0.240 4.080 4.320 0.000 0.000 0.216 388 A C 2.378 179.710 177.584 -0.420 0.000 1.181 388 A CA 1.863 53.496 52.037 -0.672 0.000 0.620 388 A CB -0.450 17.888 19.000 -1.103 0.000 0.819 388 A HN 0.323 nan 8.150 nan 0.000 0.442 389 K N -0.082 120.068 120.400 -0.416 0.000 2.020 389 K HA -0.231 4.089 4.320 0.000 0.000 0.212 389 K C 1.450 177.930 176.600 -0.199 0.000 1.050 389 K CA 1.938 58.048 56.287 -0.295 0.000 0.929 389 K CB -0.257 32.067 32.500 -0.293 0.000 0.714 389 K HN 0.430 nan 8.250 nan 0.000 0.443 390 N N 0.216 118.814 118.700 -0.172 0.000 2.519 390 N HA -0.113 4.627 4.740 0.000 0.000 0.186 390 N C 0.823 176.312 175.510 -0.036 0.000 1.062 390 N CA 1.102 54.098 53.050 -0.089 0.000 0.910 390 N CB -0.072 38.375 38.487 -0.066 0.000 0.958 390 N HN 0.298 nan 8.380 nan 0.000 0.445 391 A N 0.343 123.128 122.820 -0.059 0.000 2.379 391 A HA 0.144 4.464 4.320 0.000 0.000 0.236 391 A C 0.176 177.731 177.584 -0.049 0.000 1.272 391 A CA -0.366 51.669 52.037 -0.004 0.000 0.886 391 A CB -0.210 18.756 19.000 -0.057 0.000 0.962 391 A HN 0.203 nan 8.150 nan 0.000 0.504 392 N N -0.290 118.358 118.700 -0.087 0.000 2.758 392 N HA -0.133 4.607 4.740 0.000 0.000 0.248 392 N C -0.400 175.026 175.510 -0.141 0.000 1.076 392 N CA 1.276 54.268 53.050 -0.097 0.000 0.696 392 N CB -1.491 36.965 38.487 -0.052 0.000 0.979 392 N HN 0.634 nan 8.380 nan 0.000 0.550 393 M N -0.269 119.214 119.600 -0.195 0.000 2.367 393 M HA 0.270 4.750 4.480 0.000 0.000 0.339 393 M C 0.820 176.963 176.300 -0.261 0.000 1.177 393 M CA -0.443 54.712 55.300 -0.241 0.000 1.068 393 M CB 1.045 33.480 32.600 -0.275 0.000 1.602 393 M HN -0.146 nan 8.290 nan 0.000 0.457 394 D N 0.613 120.835 120.400 -0.296 0.000 2.388 394 D HA 0.178 4.818 4.640 0.000 0.000 0.208 394 D C -0.069 176.049 176.300 -0.304 0.000 1.035 394 D CA 0.696 54.513 54.000 -0.305 0.000 0.875 394 D CB 1.310 41.892 40.800 -0.362 0.000 0.984 394 D HN 0.327 nan 8.370 nan 0.000 0.508 395 V N 0.304 120.023 119.914 -0.325 0.000 2.971 395 V HA 0.496 4.616 4.120 0.000 0.000 0.309 395 V C -2.086 173.866 176.094 -0.238 0.000 1.130 395 V CA -0.884 61.243 62.300 -0.288 0.000 0.964 395 V CB 2.872 34.490 31.823 -0.343 0.000 1.029 395 V HN -0.138 nan 8.190 nan 0.000 0.427 396 F N 4.876 124.602 119.950 -0.374 0.000 2.493 396 F HA 0.610 5.137 4.527 0.000 0.000 0.329 396 F C 0.052 175.783 175.800 -0.116 0.000 1.126 396 F CA -0.533 57.268 58.000 -0.332 0.000 0.937 396 F CB 1.749 40.530 39.000 -0.365 0.000 1.146 396 F HN 0.613 nan 8.300 nan 0.000 0.442 397 N N 3.704 122.154 118.700 -0.416 0.000 2.399 397 N HA 0.802 5.542 4.740 0.000 0.000 0.295 397 N C -1.217 174.288 175.510 -0.008 0.000 1.048 397 N CA -0.694 52.307 53.050 -0.082 0.000 0.886 397 N CB 1.784 40.187 38.487 -0.140 0.000 1.185 397 N HN 0.637 nan 8.380 nan 0.000 0.487 398 A N 1.361 124.299 122.820 0.195 0.000 2.485 398 A HA 0.613 4.933 4.320 0.000 0.000 0.292 398 A C -0.230 177.402 177.584 0.080 0.000 1.147 398 A CA -0.581 51.506 52.037 0.083 0.000 0.750 398 A CB 0.996 19.905 19.000 -0.151 0.000 1.331 398 A HN 0.693 nan 8.150 nan 0.000 0.419 399 L N 0.378 121.617 121.223 0.026 0.000 2.966 399 L HA 0.159 4.499 4.340 0.000 0.000 0.262 399 L C 1.372 178.205 176.870 -0.062 0.000 1.165 399 L CA 1.048 55.877 54.840 -0.019 0.000 0.978 399 L CB 0.596 42.670 42.059 0.026 0.000 1.337 399 L HN 1.346 nan 8.230 nan 0.000 0.563 400 T N -3.566 110.928 114.554 -0.101 0.000 5.334 400 T HA -0.214 4.137 4.350 0.000 0.000 0.288 400 T C 0.368 175.031 174.700 -0.061 0.000 1.733 400 T CA 0.883 62.921 62.100 -0.104 0.000 2.925 400 T CB -2.640 66.188 68.868 -0.066 0.000 1.649 400 T HN 0.457 nan 8.240 nan 0.000 1.007 401 S N 0.007 115.680 115.700 -0.045 0.000 2.713 401 S HA 0.726 5.197 4.470 0.000 0.000 0.277 401 S C 0.581 175.147 174.600 -0.057 0.000 1.168 401 S CA 0.130 58.280 58.200 -0.083 0.000 0.994 401 S CB 1.525 64.662 63.200 -0.106 0.000 1.054 401 S HN 1.023 nan 8.310 nan 0.000 0.555 402 Q N -0.287 119.400 119.800 -0.188 0.000 1.113 402 Q HA -0.204 4.136 4.340 0.000 0.000 0.352 402 Q C -0.342 175.856 176.000 0.331 0.000 1.021 402 Q CA 1.491 57.234 55.803 -0.101 0.000 0.584 402 Q CB -1.154 27.552 28.738 -0.053 0.000 4.825 402 Q HN 0.862 nan 8.270 nan 0.000 0.491 403 D N 0.045 120.787 120.400 0.571 0.000 2.328 403 D HA 0.066 4.706 4.640 0.000 0.000 0.226 403 D C 0.794 177.210 176.300 0.193 0.000 1.066 403 D CA 0.227 54.492 54.000 0.443 0.000 0.861 403 D CB -0.359 40.794 40.800 0.589 0.000 0.912 403 D HN 0.298 nan 8.370 nan 0.000 0.521 404 N N 0.506 119.253 118.700 0.079 0.000 2.089 404 N HA -0.202 4.538 4.740 0.000 0.000 0.198 404 N C 1.676 176.615 175.510 -0.953 0.000 1.017 404 N CA 1.392 54.069 53.050 -0.622 0.000 0.880 404 N CB -0.077 38.202 38.487 -0.347 0.000 1.042 404 N HN 0.025 nan 8.380 nan 0.000 0.446 405 T N 1.228 115.539 114.554 -0.405 0.000 2.977 405 T HA 0.003 4.353 4.350 0.000 0.000 0.271 405 T C 1.833 176.385 174.700 -0.247 0.000 1.105 405 T CA 0.317 62.236 62.100 -0.301 0.000 1.116 405 T CB -0.043 68.740 68.868 -0.143 0.000 0.878 405 T HN 0.166 nan 8.240 nan 0.000 0.509 406 L N 0.257 121.355 121.223 -0.208 0.000 2.017 406 L HA -0.047 4.293 4.340 0.000 0.000 0.208 406 L C 2.154 178.998 176.870 -0.044 0.000 1.073 406 L CA 1.749 56.550 54.840 -0.065 0.000 0.745 406 L CB -0.470 41.630 42.059 0.069 0.000 0.894 406 L HN 0.487 nan 8.230 nan 0.000 0.432 407 F N -2.685 117.241 119.950 -0.039 0.000 2.678 407 F HA 0.210 4.737 4.527 0.000 0.000 0.291 407 F C 1.901 177.682 175.800 -0.032 0.000 1.123 407 F CA -0.229 57.743 58.000 -0.046 0.000 1.395 407 F CB -0.963 37.990 39.000 -0.079 0.000 1.121 407 F HN -0.195 nan 8.300 nan 0.000 0.592 408 L N 1.193 122.253 121.223 -0.273 0.000 1.963 408 L HA -0.263 4.077 4.340 0.000 0.000 0.220 408 L C 2.349 179.347 176.870 0.213 0.000 1.076 408 L CA 2.025 56.816 54.840 -0.081 0.000 0.772 408 L CB -0.917 40.982 42.059 -0.268 0.000 0.892 408 L HN 0.134 nan 8.230 nan 0.000 0.435 409 D N -0.000 120.453 120.400 0.088 0.000 2.106 409 D HA -0.220 4.420 4.640 0.000 0.000 0.191 409 D C 1.775 178.144 176.300 0.116 0.000 0.997 409 D CA 1.848 55.904 54.000 0.095 0.000 0.834 409 D CB -0.406 40.416 40.800 0.038 0.000 0.956 409 D HN 0.401 nan 8.370 nan 0.000 0.448 410 D N -0.274 120.193 120.400 0.113 0.000 2.265 410 D HA -0.063 4.577 4.640 0.000 0.000 0.208 410 D C 1.342 177.715 176.300 0.122 0.000 0.977 410 D CA 0.484 54.540 54.000 0.092 0.000 0.871 410 D CB 0.093 40.938 40.800 0.075 0.000 0.925 410 D HN 0.184 nan 8.370 nan 0.000 0.485 411 L N -0.641 120.728 121.223 0.244 0.000 2.769 411 L HA 0.264 4.604 4.340 0.000 0.000 0.240 411 L C 0.071 177.068 176.870 0.212 0.000 1.163 411 L CA -0.161 54.850 54.840 0.285 0.000 0.962 411 L CB 0.188 42.525 42.059 0.463 0.000 1.258 411 L HN -0.149 nan 8.230 nan 0.000 0.513 412 K N -1.129 119.369 120.400 0.163 0.000 3.339 412 K HA -0.205 4.115 4.320 0.000 0.000 0.299 412 K C -0.337 176.284 176.600 0.036 0.000 1.270 412 K CA 0.561 56.885 56.287 0.061 0.000 0.875 412 K CB -2.308 30.178 32.500 -0.023 0.000 1.298 412 K HN 0.057 nan 8.250 nan 0.000 0.485 413 F N 1.594 121.587 119.950 0.072 0.000 2.512 413 F HA 0.210 4.737 4.527 0.000 0.000 0.350 413 F C 1.751 177.565 175.800 0.024 0.000 1.212 413 F CA 0.322 58.362 58.000 0.066 0.000 1.099 413 F CB 0.263 39.317 39.000 0.090 0.000 1.238 413 F HN 0.145 nan 8.300 nan 0.000 0.600 414 G N 4.310 113.183 108.800 0.123 0.000 2.527 414 G HA2 0.362 4.322 3.960 0.000 0.000 0.248 414 G HA3 0.362 4.322 3.960 0.000 0.000 0.248 414 G C -2.772 172.155 174.900 0.045 0.000 1.231 414 G CA -1.345 43.803 45.100 0.081 0.000 0.838 414 G HN 0.272 nan 8.290 nan 0.000 0.570 415 P HA 0.232 nan 4.420 nan 0.000 0.281 415 P C 0.628 177.883 177.300 -0.075 0.000 1.286 415 P CA -0.069 63.011 63.100 -0.033 0.000 0.772 415 P CB 1.099 32.796 31.700 -0.005 0.000 0.862 416 G N 2.826 111.487 108.800 -0.232 0.000 2.634 416 G HA2 0.153 4.113 3.960 0.000 0.000 0.255 416 G HA3 0.153 4.113 3.960 0.000 0.000 0.255 416 G C 0.522 175.342 174.900 -0.133 0.000 1.205 416 G CA -0.443 44.523 45.100 -0.223 0.000 0.884 416 G HN 0.495 nan 8.290 nan 0.000 0.549 417 D N -0.937 119.436 120.400 -0.045 0.000 2.367 417 D HA 0.088 4.728 4.640 0.000 0.000 0.207 417 D C 1.282 177.434 176.300 -0.247 0.000 1.034 417 D CA 0.117 54.039 54.000 -0.131 0.000 0.861 417 D CB -0.305 40.490 40.800 -0.009 0.000 0.943 417 D HN 0.480 nan 8.370 nan 0.000 0.515 418 G N -0.063 108.690 108.800 -0.078 0.000 2.442 418 G HA2 0.402 4.362 3.960 0.000 0.000 0.249 418 G HA3 0.402 4.362 3.960 0.000 0.000 0.249 418 G C -0.955 173.892 174.900 -0.088 0.000 1.263 418 G CA -0.448 44.717 45.100 0.108 0.000 0.846 418 G HN 0.074 nan 8.290 nan 0.000 0.555 419 F N 0.558 120.673 119.950 0.274 0.000 2.508 419 F HA 0.467 4.994 4.527 0.000 0.000 0.325 419 F C 0.267 176.128 175.800 0.102 0.000 1.090 419 F CA -0.835 57.243 58.000 0.131 0.000 0.945 419 F CB 2.319 41.378 39.000 0.099 0.000 1.156 419 F HN 0.091 nan 8.300 nan 0.000 0.463 420 L N 3.311 124.610 121.223 0.126 0.000 2.313 420 L HA 0.471 4.811 4.340 0.000 0.000 0.283 420 L C -1.233 175.603 176.870 -0.056 0.000 1.013 420 L CA -0.611 54.209 54.840 -0.033 0.000 0.816 420 L CB 1.504 43.385 42.059 -0.297 0.000 1.236 420 L HN 0.703 nan 8.230 nan 0.000 0.419 421 N N 3.560 122.197 118.700 -0.106 0.000 2.399 421 N HA 0.527 5.267 4.740 0.000 0.000 0.295 421 N C -1.351 173.856 175.510 -0.506 0.000 1.048 421 N CA -0.375 52.545 53.050 -0.217 0.000 0.886 421 N CB 1.489 39.861 38.487 -0.192 0.000 1.185 421 N HN 0.219 nan 8.380 nan 0.000 0.487 422 F N 1.694 121.345 119.950 -0.498 0.000 2.422 422 F HA 0.502 5.029 4.527 0.000 0.000 0.333 422 F C -0.404 174.957 175.800 -0.732 0.000 1.095 422 F CA -0.487 57.263 58.000 -0.415 0.000 1.038 422 F CB 0.770 39.641 39.000 -0.216 0.000 1.156 422 F HN 0.350 nan 8.300 nan 0.000 0.483 423 Y N 1.716 121.864 120.300 -0.253 0.000 2.553 423 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 423 Y C -0.981 174.719 175.900 -0.333 0.000 1.019 423 Y CA -1.256 56.550 58.100 -0.492 0.000 1.032 423 Y CB 1.816 39.537 38.460 -1.232 0.000 1.284 423 Y HN 0.273 nan 8.280 nan 0.000 0.466 424 L N 3.219 124.476 121.223 0.056 0.000 2.388 424 L HA 0.362 4.702 4.340 0.000 0.000 0.267 424 L C -0.894 176.203 176.870 0.378 0.000 0.995 424 L CA -0.473 54.494 54.840 0.211 0.000 0.864 424 L CB 0.992 43.140 42.059 0.149 0.000 1.216 424 L HN 0.503 nan 8.230 nan 0.000 0.430 425 F N 4.671 124.885 119.950 0.441 0.000 2.538 425 F HA 0.073 4.600 4.527 0.000 0.000 0.371 425 F C 1.473 177.485 175.800 0.353 0.000 1.087 425 F CA 0.545 58.804 58.000 0.432 0.000 1.250 425 F CB 0.159 39.410 39.000 0.418 0.000 1.110 425 F HN 0.782 nan 8.300 nan 0.000 0.570 426 N N 4.865 123.364 118.700 -0.336 0.000 2.758 426 N HA -0.305 4.435 4.740 0.000 0.000 0.248 426 N C -1.712 173.989 175.510 0.318 0.000 1.076 426 N CA 0.535 53.488 53.050 -0.161 0.000 0.696 426 N CB -1.073 37.257 38.487 -0.261 0.000 0.979 426 N HN 0.762 nan 8.380 nan 0.000 0.550 427 Y N 0.165 120.520 120.300 0.092 0.000 2.376 427 Y HA 0.261 4.811 4.550 0.000 0.000 0.321 427 Y C -0.828 175.080 175.900 0.012 0.000 1.189 427 Y CA -0.963 57.181 58.100 0.074 0.000 1.069 427 Y CB 0.869 39.371 38.460 0.070 0.000 1.292 427 Y HN 0.154 nan 8.280 nan 0.000 0.430 428 R N 3.896 124.331 120.500 -0.108 0.000 2.255 428 R HA 0.939 5.279 4.340 0.000 0.000 0.326 428 R C -1.316 175.022 176.300 0.062 0.000 0.986 428 R CA -0.732 55.355 56.100 -0.022 0.000 0.847 428 R CB 1.584 31.830 30.300 -0.091 0.000 1.111 428 R HN 0.535 nan 8.270 nan 0.000 0.452 429 A N 3.391 126.285 122.820 0.123 0.000 2.435 429 A HA 0.433 4.753 4.320 0.000 0.000 0.304 429 A C -0.865 176.748 177.584 0.049 0.000 1.064 429 A CA -1.165 50.948 52.037 0.127 0.000 0.727 429 A CB 1.261 20.360 19.000 0.165 0.000 1.284 429 A HN 0.751 nan 8.150 nan 0.000 0.415 430 K N 1.751 122.172 120.400 0.035 0.000 2.485 430 K HA 0.272 4.592 4.320 0.000 0.000 0.277 430 K C -2.471 174.132 176.600 0.006 0.000 0.990 430 K CA -0.895 55.401 56.287 0.015 0.000 0.994 430 K CB -0.071 32.437 32.500 0.013 0.000 0.906 430 K HN 0.370 nan 8.250 nan 0.000 0.488 431 P HA -0.087 nan 4.420 nan 0.000 0.260 431 P C -0.655 176.635 177.300 -0.016 0.000 1.172 431 P CA 0.673 63.766 63.100 -0.012 0.000 0.760 431 P CB 0.303 32.000 31.700 -0.006 0.000 0.773 432 I N 2.418 122.966 120.570 -0.037 0.000 2.392 432 I HA 0.179 4.349 4.170 0.000 0.000 0.295 432 I C 0.734 176.822 176.117 -0.049 0.000 0.985 432 I CA -0.626 60.648 61.300 -0.043 0.000 1.221 432 I CB 1.429 39.383 38.000 -0.077 0.000 1.366 432 I HN 0.275 nan 8.210 nan 0.000 0.467 433 T N 1.903 116.447 114.554 -0.018 0.000 2.867 433 T HA 0.116 4.466 4.350 0.000 0.000 0.297 433 T C 1.070 175.745 174.700 -0.042 0.000 0.989 433 T CA -0.486 61.607 62.100 -0.011 0.000 1.159 433 T CB 0.994 69.879 68.868 0.029 0.000 0.928 433 T HN 0.872 nan 8.240 nan 0.000 0.538 434 G N 0.754 109.531 108.800 -0.039 0.000 3.042 434 G HA2 0.445 4.405 3.960 0.000 0.000 0.212 434 G HA3 0.445 4.405 3.960 0.000 0.000 0.212 434 G C 1.184 176.072 174.900 -0.020 0.000 1.166 434 G CA -0.158 44.916 45.100 -0.043 0.000 0.767 434 G HN 1.699 nan 8.290 nan 0.000 0.546 435 G N -0.500 108.292 108.800 -0.015 0.000 2.157 435 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 435 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 435 G C 0.213 175.106 174.900 -0.012 0.000 0.979 435 G CA 0.268 45.358 45.100 -0.017 0.000 0.650 435 G HN 0.458 nan 8.290 nan 0.000 0.529 436 L N 0.093 121.318 121.223 0.003 0.000 2.331 436 L HA 0.463 4.803 4.340 0.000 0.000 0.275 436 L C 0.412 177.281 176.870 -0.002 0.000 1.022 436 L CA -1.049 53.801 54.840 0.016 0.000 0.812 436 L CB 1.423 43.510 42.059 0.047 0.000 1.257 436 L HN 0.137 nan 8.230 nan 0.000 0.435 437 N N 2.163 120.862 118.700 -0.000 0.000 2.483 437 N HA 0.180 4.920 4.740 0.000 0.000 0.269 437 N C -1.833 173.673 175.510 -0.006 0.000 1.209 437 N CA -1.101 51.944 53.050 -0.009 0.000 0.969 437 N CB 0.555 39.037 38.487 -0.008 0.000 1.173 437 N HN 0.371 nan 8.380 nan 0.000 0.475 438 P HA -0.267 nan 4.420 nan 0.000 0.218 438 P C 0.661 177.954 177.300 -0.012 0.000 1.150 438 P CA 1.293 64.383 63.100 -0.017 0.000 0.841 438 P CB 0.026 31.717 31.700 -0.015 0.000 0.784 439 D N -2.937 117.463 120.400 -0.001 0.000 2.347 439 D HA -0.122 4.518 4.640 0.000 0.000 0.215 439 D C 0.548 176.865 176.300 0.029 0.000 0.976 439 D CA 0.598 54.603 54.000 0.010 0.000 0.884 439 D CB -0.293 40.514 40.800 0.012 0.000 0.915 439 D HN 0.008 nan 8.370 nan 0.000 0.526 440 N N -0.544 118.178 118.700 0.036 0.000 2.949 440 N HA -0.162 4.578 4.740 0.000 0.000 0.192 440 N C -0.011 175.558 175.510 0.098 0.000 0.979 440 N CA 1.021 54.124 53.050 0.089 0.000 1.027 440 N CB -1.520 37.054 38.487 0.144 0.000 0.992 440 N HN 0.485 nan 8.380 nan 0.000 0.567 441 S N 0.672 116.405 115.700 0.055 0.000 2.596 441 S HA 0.351 4.821 4.470 0.000 0.000 0.260 441 S C 0.417 175.030 174.600 0.021 0.000 1.336 441 S CA -0.473 57.749 58.200 0.037 0.000 0.993 441 S CB 0.782 63.994 63.200 0.020 0.000 0.923 441 S HN 0.200 nan 8.310 nan 0.000 0.567 442 N N 2.066 120.768 118.700 0.002 0.000 2.412 442 N HA 0.063 4.803 4.740 0.000 0.000 0.258 442 N C -0.667 174.825 175.510 -0.030 0.000 1.236 442 N CA 0.263 53.299 53.050 -0.023 0.000 0.882 442 N CB 0.014 38.474 38.487 -0.046 0.000 1.066 442 N HN 0.678 nan 8.380 nan 0.000 0.465 443 D N 3.211 123.588 120.400 -0.039 0.000 2.468 443 D HA 0.042 4.682 4.640 0.000 0.000 0.218 443 D C 1.321 177.578 176.300 -0.071 0.000 1.155 443 D CA -0.457 53.512 54.000 -0.052 0.000 0.924 443 D CB 0.313 41.083 40.800 -0.050 0.000 1.029 443 D HN 0.433 nan 8.370 nan 0.000 0.515 444 I N 1.238 121.765 120.570 -0.071 0.000 2.928 444 I HA -0.109 4.061 4.170 0.000 0.000 0.266 444 I C 1.031 177.085 176.117 -0.105 0.000 1.234 444 I CA 0.521 61.776 61.300 -0.075 0.000 1.483 444 I CB -0.452 37.515 38.000 -0.055 0.000 1.097 444 I HN 0.035 nan 8.210 nan 0.000 0.455 445 K N 2.057 122.372 120.400 -0.142 0.000 1.991 445 K HA 0.062 4.382 4.320 0.000 0.000 0.208 445 K C 2.224 178.571 176.600 -0.421 0.000 1.038 445 K CA 1.129 57.276 56.287 -0.233 0.000 0.943 445 K CB -0.518 31.856 32.500 -0.210 0.000 0.736 445 K HN 0.174 nan 8.250 nan 0.000 0.440 446 R N 0.907 121.176 120.500 -0.386 0.000 2.119 446 R HA 0.134 4.474 4.340 0.000 0.000 0.222 446 R C 0.483 176.675 176.300 -0.181 0.000 1.088 446 R CA 0.458 56.279 56.100 -0.464 0.000 0.984 446 R CB -0.284 29.884 30.300 -0.220 0.000 0.884 446 R HN 0.196 nan 8.270 nan 0.000 0.447 447 R N -0.396 120.049 120.500 -0.092 0.000 3.895 447 R HA -0.225 4.115 4.340 0.000 0.000 0.431 447 R C 0.080 176.409 176.300 0.047 0.000 0.241 447 R CA 1.294 57.398 56.100 0.007 0.000 1.369 447 R CB -1.423 28.930 30.300 0.088 0.000 1.017 447 R HN 0.275 nan 8.270 nan 0.000 0.556 448 S N -0.576 115.195 115.700 0.118 0.000 2.548 448 S HA 0.459 4.929 4.470 0.000 0.000 0.286 448 S C -0.463 174.265 174.600 0.213 0.000 1.098 448 S CA -0.796 57.462 58.200 0.095 0.000 0.930 448 S CB 1.665 64.868 63.200 0.005 0.000 1.070 448 S HN 0.463 nan 8.310 nan 0.000 0.480 449 N N 1.755 120.541 118.700 0.142 0.000 2.230 449 N HA 0.182 4.922 4.740 0.000 0.000 0.202 449 N C -0.556 174.984 175.510 0.049 0.000 1.119 449 N CA 0.163 53.355 53.050 0.236 0.000 0.851 449 N CB 0.648 39.219 38.487 0.140 0.000 0.990 449 N HN 0.377 nan 8.380 nan 0.000 0.497 450 V N 0.441 120.246 119.914 -0.182 0.000 2.455 450 V HA 0.340 4.460 4.120 0.000 0.000 0.273 450 V C 1.369 177.102 176.094 -0.602 0.000 1.045 450 V CA 0.026 62.087 62.300 -0.399 0.000 0.976 450 V CB 1.105 32.565 31.823 -0.605 0.000 0.993 450 V HN 0.234 nan 8.190 nan 0.000 0.475 451 G N 3.725 112.213 108.800 -0.520 0.000 3.274 451 G HA2 0.333 4.293 3.960 0.000 0.000 0.250 451 G HA3 0.333 4.293 3.960 0.000 0.000 0.250 451 G C 0.180 175.051 174.900 -0.049 0.000 1.024 451 G CA 0.231 44.928 45.100 -0.671 0.000 0.840 451 G HN 0.683 nan 8.290 nan 0.000 0.522 452 V N -0.719 119.217 119.914 0.037 0.000 2.532 452 V HA 0.767 4.887 4.120 0.000 0.000 0.295 452 V C -0.373 175.835 176.094 0.189 0.000 1.041 452 V CA -1.181 61.301 62.300 0.304 0.000 0.926 452 V CB 1.730 33.726 31.823 0.288 0.000 0.992 452 V HN -0.111 nan 8.190 nan 0.000 0.457 453 V N 5.314 125.300 119.914 0.121 0.000 2.350 453 V HA 0.430 4.550 4.120 0.000 0.000 0.285 453 V C 0.185 176.527 176.094 0.413 0.000 1.014 453 V CA -0.469 61.930 62.300 0.165 0.000 0.831 453 V CB 1.222 33.031 31.823 -0.022 0.000 1.000 453 V HN 0.856 nan 8.190 nan 0.000 0.433 454 M N 4.512 124.345 119.600 0.388 0.000 2.255 454 M HA 0.488 4.968 4.480 0.000 0.000 0.336 454 M C 0.009 176.488 176.300 0.298 0.000 1.135 454 M CA -0.131 55.354 55.300 0.308 0.000 1.145 454 M CB 1.447 34.164 32.600 0.195 0.000 1.473 454 M HN 0.439 nan 8.290 nan 0.000 0.462 455 L N 0.000 121.346 121.223 0.205 0.000 2.949 455 L HA 0.000 4.340 4.340 0.000 0.000 0.249 455 L CA 0.000 54.964 54.840 0.206 0.000 0.813 455 L CB 0.000 42.166 42.059 0.179 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502