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 3a3f_1_A DATA FIRST_RESID 27 DATA SEQUENCE MINVSDLTQK LPEGSNAGVI AKNINQNQII ADYNGSTFML PASTQKVFTA DATA SEQUENCE VAAKLALGDQ FQFETALLSN GKIQNGNLDG NLIVSFTGDP DLTRGQLYSL DATA SEQUENCE LAELKKQGIK KINGDLVLDT SVFSSHDRGL GWIWNDLTMc FNSPPAAANI DATA SEQUENCE DNNcFYAELD ANKNPGEIVK INVPAQFPIQ VFGQVYVADS NEAPYcQLDV DATA SEQUENCE VVHDNNRYQV KGcLARQYKP FGLSFAVQNT DAYAAAIIQR QLRKLGIEFN DATA SEQUENCE GKVLLPQKPQ QGQLLAKHLS KPLPDLLKKM MKKSDNQIAD SLFRAVAFNY DATA SEQUENCE YKRPASFQLG TLAVKSILQK QGIRFGNSIL ADGSGLSRHN LVAPKTMLSV DATA SEQUENCE LEYIAKNEDK LHLMETFPIA GVDGTISGRG GLISPPLVKN VIAKTGSLKG DATA SEQUENCE VYNLAGFMTN ARGEKVAFVQ FINGYSTGDL ESKTKRAPLV QFERNLYNEL DATA SEQUENCE YKY 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.386 176.300 0.143 0.000 1.140 27 M CA 0.000 55.358 55.300 0.097 0.000 0.988 27 M CB 0.000 32.604 32.600 0.007 0.000 1.302 28 I N 2.272 122.836 120.570 -0.010 0.000 2.648 28 I HA 0.017 4.184 4.170 -0.005 0.000 0.284 28 I C 0.902 177.015 176.117 -0.008 0.000 1.153 28 I CA -0.031 61.277 61.300 0.012 0.000 1.426 28 I CB 0.212 38.149 38.000 -0.105 0.000 1.381 28 I HN 0.501 nan 8.210 nan 0.000 0.571 29 N N 6.357 125.053 118.700 -0.006 0.000 2.739 29 N HA 0.046 4.783 4.740 -0.005 0.000 0.266 29 N C 0.709 176.158 175.510 -0.101 0.000 1.168 29 N CA 0.040 53.073 53.050 -0.028 0.000 1.055 29 N CB 0.718 39.196 38.487 -0.016 0.000 1.393 29 N HN 0.443 nan 8.380 nan 0.000 0.514 30 V N 1.845 121.662 119.914 -0.162 0.000 2.407 30 V HA -0.194 3.923 4.120 -0.005 0.000 0.248 30 V C 2.413 178.242 176.094 -0.442 0.000 1.055 30 V CA 1.676 63.797 62.300 -0.299 0.000 1.049 30 V CB -0.767 30.846 31.823 -0.349 0.000 0.662 30 V HN 0.634 nan 8.190 nan 0.000 0.455 31 S N 0.189 115.572 115.700 -0.529 0.000 2.372 31 S HA -0.337 4.130 4.470 -0.005 0.000 0.227 31 S C 1.910 176.425 174.600 -0.141 0.000 1.044 31 S CA 2.351 60.338 58.200 -0.355 0.000 1.050 31 S CB -0.495 62.675 63.200 -0.050 0.000 0.901 31 S HN 0.717 nan 8.310 nan 0.000 0.447 32 D N 0.541 120.888 120.400 -0.087 0.000 2.117 32 D HA -0.061 4.576 4.640 -0.005 0.000 0.197 32 D C 1.986 178.271 176.300 -0.025 0.000 0.987 32 D CA 1.244 55.220 54.000 -0.041 0.000 0.829 32 D CB -0.360 40.422 40.800 -0.031 0.000 0.961 32 D HN 0.482 nan 8.370 nan 0.000 0.460 33 L N 0.120 121.321 121.223 -0.036 0.000 2.083 33 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 33 L C 2.598 179.607 176.870 0.231 0.000 1.083 33 L CA 1.650 56.514 54.840 0.041 0.000 0.752 33 L CB -1.253 40.755 42.059 -0.084 0.000 0.899 33 L HN 0.224 nan 8.230 nan 0.000 0.433 34 T N -3.526 111.116 114.554 0.145 0.000 2.977 34 T HA -0.170 4.177 4.350 -0.005 0.000 0.271 34 T C 1.755 176.458 174.700 0.005 0.000 1.105 34 T CA 0.621 62.738 62.100 0.028 0.000 1.116 34 T CB -0.200 68.613 68.868 -0.092 0.000 0.878 34 T HN 0.258 nan 8.240 nan 0.000 0.509 35 Q N 1.092 120.905 119.800 0.021 0.000 2.248 35 Q HA -0.042 4.295 4.340 -0.005 0.000 0.208 35 Q C 2.005 178.014 176.000 0.014 0.000 0.984 35 Q CA 1.080 56.888 55.803 0.009 0.000 0.875 35 Q CB -0.275 28.467 28.738 0.008 0.000 0.910 35 Q HN 0.496 nan 8.270 nan 0.000 0.433 36 K N 0.186 120.620 120.400 0.056 0.000 2.432 36 K HA 0.116 4.433 4.320 -0.005 0.000 0.196 36 K C 0.989 177.602 176.600 0.021 0.000 1.038 36 K CA 0.090 56.410 56.287 0.056 0.000 0.986 36 K CB -0.062 32.508 32.500 0.117 0.000 0.782 36 K HN 0.234 nan 8.250 nan 0.000 0.485 37 L N 1.886 123.088 121.223 -0.035 0.000 2.439 37 L HA 0.174 4.511 4.340 -0.005 0.000 0.261 37 L C -2.007 174.758 176.870 -0.175 0.000 1.153 37 L CA -2.024 52.742 54.840 -0.124 0.000 0.808 37 L CB 0.200 42.122 42.059 -0.228 0.000 1.126 37 L HN -0.160 nan 8.230 nan 0.000 0.460 38 P HA 0.001 nan 4.420 nan 0.000 0.269 38 P C -0.652 176.535 177.300 -0.190 0.000 1.215 38 P CA -0.278 62.647 63.100 -0.291 0.000 0.780 38 P CB 0.434 31.844 31.700 -0.484 0.000 0.898 39 E N 0.979 121.104 120.200 -0.125 0.000 2.437 39 E HA 0.152 4.499 4.350 -0.005 0.000 0.263 39 E C 1.154 177.710 176.600 -0.074 0.000 1.030 39 E CA 0.909 57.261 56.400 -0.079 0.000 0.934 39 E CB -0.361 29.306 29.700 -0.055 0.000 0.943 39 E HN 0.727 nan 8.360 nan 0.000 0.444 40 G N 2.727 111.501 108.800 -0.042 0.000 2.234 40 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.260 40 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.260 40 G C 0.277 175.169 174.900 -0.014 0.000 0.987 40 G CA 0.549 45.635 45.100 -0.023 0.000 0.625 40 G HN 0.865 nan 8.290 nan 0.000 0.532 41 S N -0.383 115.296 115.700 -0.036 0.000 2.614 41 S HA 0.543 5.010 4.470 -0.005 0.000 0.265 41 S C -0.072 174.542 174.600 0.023 0.000 1.303 41 S CA 0.171 58.369 58.200 -0.002 0.000 1.000 41 S CB 1.882 65.066 63.200 -0.026 0.000 0.935 41 S HN 0.666 nan 8.310 nan 0.000 0.551 42 N N -0.469 118.264 118.700 0.055 0.000 2.225 42 N HA 0.567 5.304 4.740 -0.005 0.000 0.298 42 N C -1.624 173.951 175.510 0.108 0.000 1.076 42 N CA -0.713 52.385 53.050 0.080 0.000 0.792 42 N CB 1.959 40.489 38.487 0.073 0.000 1.498 42 N HN 0.913 nan 8.380 nan 0.000 0.474 43 A N 1.332 124.257 122.820 0.175 0.000 2.371 43 A HA 0.704 5.021 4.320 -0.005 0.000 0.311 43 A C -0.371 177.392 177.584 0.300 0.000 1.068 43 A CA -0.649 51.512 52.037 0.206 0.000 0.744 43 A CB 1.414 20.461 19.000 0.079 0.000 1.239 43 A HN 0.592 nan 8.150 nan 0.000 0.435 44 G N 0.643 109.600 108.800 0.262 0.000 2.437 44 G HA2 0.557 4.514 3.960 -0.005 0.000 0.315 44 G HA3 0.557 4.514 3.960 -0.005 0.000 0.315 44 G C -1.135 173.866 174.900 0.168 0.000 1.210 44 G CA -0.332 44.888 45.100 0.200 0.000 0.943 44 G HN 0.844 nan 8.290 nan 0.000 0.471 45 V N 4.003 124.039 119.914 0.204 0.000 2.638 45 V HA 0.616 4.733 4.120 -0.005 0.000 0.306 45 V C -0.397 175.741 176.094 0.073 0.000 1.052 45 V CA -0.762 61.620 62.300 0.137 0.000 0.885 45 V CB 1.736 33.666 31.823 0.178 0.000 0.999 45 V HN 0.758 nan 8.190 nan 0.000 0.424 46 I N 3.251 123.832 120.570 0.018 0.000 2.722 46 I HA 0.889 5.056 4.170 -0.005 0.000 0.295 46 I C -0.835 175.295 176.117 0.021 0.000 1.161 46 I CA -0.471 60.832 61.300 0.005 0.000 1.032 46 I CB 2.162 40.151 38.000 -0.020 0.000 1.244 46 I HN 0.779 nan 8.210 nan 0.000 0.421 47 A N 6.426 129.249 122.820 0.005 0.000 2.549 47 A HA 0.698 5.015 4.320 -0.005 0.000 0.297 47 A C -1.674 175.908 177.584 -0.003 0.000 1.061 47 A CA -0.692 51.366 52.037 0.036 0.000 0.690 47 A CB 1.975 20.992 19.000 0.029 0.000 1.287 47 A HN 0.640 nan 8.150 nan 0.000 0.402 48 K N 1.616 122.029 120.400 0.022 0.000 2.443 48 K HA 0.335 4.652 4.320 -0.005 0.000 0.252 48 K C -1.135 175.486 176.600 0.036 0.000 0.933 48 K CA -0.644 55.651 56.287 0.013 0.000 0.792 48 K CB 1.321 33.831 32.500 0.018 0.000 1.185 48 K HN 0.691 nan 8.250 nan 0.000 0.425 49 N N 5.820 124.534 118.700 0.023 0.000 2.415 49 N HA 0.080 4.817 4.740 -0.005 0.000 0.250 49 N C 0.786 176.323 175.510 0.044 0.000 1.127 49 N CA 0.034 53.109 53.050 0.043 0.000 0.945 49 N CB 0.336 38.849 38.487 0.043 0.000 1.196 49 N HN 0.723 nan 8.380 nan 0.000 0.499 50 I N 2.826 123.429 120.570 0.056 0.000 2.226 50 I HA -0.290 3.877 4.170 -0.005 0.000 0.245 50 I C 1.918 178.052 176.117 0.029 0.000 1.100 50 I CA 0.850 62.178 61.300 0.046 0.000 1.374 50 I CB -0.146 37.887 38.000 0.056 0.000 1.057 50 I HN 0.577 nan 8.210 nan 0.000 0.413 51 N N 0.587 119.303 118.700 0.027 0.000 2.120 51 N HA -0.223 4.514 4.740 -0.005 0.000 0.188 51 N C 1.652 177.172 175.510 0.018 0.000 1.024 51 N CA 1.256 54.316 53.050 0.017 0.000 0.852 51 N CB -0.172 38.323 38.487 0.014 0.000 1.003 51 N HN 0.542 nan 8.380 nan 0.000 0.424 52 Q N 0.481 120.296 119.800 0.025 0.000 2.424 52 Q HA 0.041 4.378 4.340 -0.005 0.000 0.204 52 Q C -0.165 175.850 176.000 0.024 0.000 0.933 52 Q CA -0.216 55.602 55.803 0.025 0.000 0.929 52 Q CB 0.140 28.898 28.738 0.035 0.000 1.037 52 Q HN 0.231 nan 8.270 nan 0.000 0.511 53 N N 1.424 120.139 118.700 0.025 0.000 2.725 53 N HA -0.156 4.581 4.740 -0.005 0.000 0.251 53 N C -1.437 174.086 175.510 0.022 0.000 1.031 53 N CA 0.559 53.623 53.050 0.023 0.000 0.720 53 N CB -0.470 38.029 38.487 0.019 0.000 0.930 53 N HN 0.168 nan 8.380 nan 0.000 0.543 54 Q N 0.482 120.296 119.800 0.024 0.000 2.333 54 Q HA 0.358 4.695 4.340 -0.005 0.000 0.267 54 Q C 0.284 176.284 176.000 0.000 0.000 1.012 54 Q CA -0.720 55.095 55.803 0.021 0.000 0.824 54 Q CB 1.455 30.219 28.738 0.042 0.000 1.290 54 Q HN 0.246 nan 8.270 nan 0.000 0.449 55 I N 4.621 125.186 120.570 -0.009 0.000 2.517 55 I HA -0.002 4.165 4.170 -0.005 0.000 0.285 55 I C 1.525 177.594 176.117 -0.081 0.000 1.106 55 I CA 0.474 61.755 61.300 -0.032 0.000 1.402 55 I CB 0.079 38.068 38.000 -0.019 0.000 1.399 55 I HN 0.674 nan 8.210 nan 0.000 0.535 56 I N 2.819 123.292 120.570 -0.162 0.000 4.082 56 I HA 0.532 4.699 4.170 -0.005 0.000 0.337 56 I C 0.514 176.401 176.117 -0.384 0.000 1.352 56 I CA -0.095 60.970 61.300 -0.391 0.000 1.097 56 I CB 0.587 38.172 38.000 -0.690 0.000 1.048 56 I HN 0.459 nan 8.210 nan 0.000 0.393 57 A N 1.146 123.851 122.820 -0.192 0.000 2.488 57 A HA 0.687 5.004 4.320 -0.005 0.000 0.298 57 A C -1.828 175.739 177.584 -0.029 0.000 1.044 57 A CA -0.299 51.669 52.037 -0.115 0.000 0.693 57 A CB 1.554 20.477 19.000 -0.128 0.000 1.272 57 A HN 0.201 nan 8.150 nan 0.000 0.402 58 D N 0.822 121.241 120.400 0.030 0.000 2.351 58 D HA 0.356 4.993 4.640 -0.005 0.000 0.235 58 D C -2.156 174.224 176.300 0.134 0.000 1.331 58 D CA 0.180 54.212 54.000 0.054 0.000 0.959 58 D CB 0.569 41.379 40.800 0.017 0.000 1.432 58 D HN 0.431 nan 8.370 nan 0.000 0.544 59 Y N 3.674 123.970 120.300 -0.007 0.000 2.331 59 Y HA 0.318 4.865 4.550 -0.005 0.000 0.326 59 Y C 0.134 176.044 175.900 0.017 0.000 1.020 59 Y CA -0.786 57.319 58.100 0.010 0.000 1.136 59 Y CB 0.778 39.254 38.460 0.026 0.000 1.157 59 Y HN 0.246 nan 8.280 nan 0.000 0.444 60 N N 2.952 121.391 118.700 -0.435 0.000 2.710 60 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 60 N C 1.091 176.547 175.510 -0.090 0.000 1.059 60 N CA 1.185 54.072 53.050 -0.273 0.000 0.720 60 N CB -0.907 37.398 38.487 -0.304 0.000 0.983 60 N HN 1.013 nan 8.380 nan 0.000 0.544 61 G N -1.151 107.614 108.800 -0.059 0.000 2.534 61 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.217 61 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.217 61 G C 1.189 176.073 174.900 -0.027 0.000 1.128 61 G CA 0.912 45.997 45.100 -0.025 0.000 0.784 61 G HN 0.397 nan 8.290 nan 0.000 0.542 62 S N -0.101 115.562 115.700 -0.063 0.000 2.539 62 S HA 0.144 4.611 4.470 -0.005 0.000 0.221 62 S C 0.725 175.225 174.600 -0.168 0.000 0.987 62 S CA -0.248 57.892 58.200 -0.099 0.000 0.929 62 S CB 0.581 63.708 63.200 -0.121 0.000 0.832 62 S HN 0.222 nan 8.310 nan 0.000 0.492 63 T N 3.643 118.138 114.554 -0.099 0.000 2.851 63 T HA 0.288 4.635 4.350 -0.005 0.000 0.298 63 T C -0.210 174.523 174.700 0.055 0.000 0.977 63 T CA -0.082 61.964 62.100 -0.091 0.000 1.126 63 T CB -0.075 68.777 68.868 -0.027 0.000 0.916 63 T HN 0.049 nan 8.240 nan 0.000 0.529 64 F N 3.909 123.911 119.950 0.087 0.000 2.543 64 F HA 0.322 4.846 4.527 -0.005 0.000 0.375 64 F C 0.733 176.595 175.800 0.104 0.000 1.075 64 F CA -0.368 57.698 58.000 0.109 0.000 1.225 64 F CB -0.398 38.649 39.000 0.078 0.000 1.099 64 F HN 0.393 nan 8.300 nan 0.000 0.561 65 M N 2.674 122.470 119.600 0.326 0.000 2.791 65 M HA 0.488 4.965 4.480 -0.005 0.000 0.286 65 M C -1.125 175.147 176.300 -0.047 0.000 1.238 65 M CA -0.983 54.404 55.300 0.145 0.000 0.762 65 M CB 1.796 34.514 32.600 0.195 0.000 1.758 65 M HN 0.143 nan 8.290 nan 0.000 0.447 66 L N 2.865 124.000 121.223 -0.146 0.000 2.261 66 L HA 0.275 4.612 4.340 -0.005 0.000 0.289 66 L C -1.589 174.991 176.870 -0.484 0.000 1.059 66 L CA -1.373 53.339 54.840 -0.213 0.000 0.816 66 L CB 0.502 42.475 42.059 -0.143 0.000 1.191 66 L HN 0.397 nan 8.230 nan 0.000 0.431 67 P HA -0.084 nan 4.420 nan 0.000 0.229 67 P C 0.870 177.949 177.300 -0.368 0.000 1.160 67 P CA 1.017 63.675 63.100 -0.737 0.000 0.777 67 P CB 0.457 31.960 31.700 -0.328 0.000 0.814 68 A N 0.395 123.057 122.820 -0.263 0.000 5.695 68 A HA -0.272 4.045 4.320 -0.005 0.000 0.297 68 A C 1.828 179.318 177.584 -0.158 0.000 1.947 68 A CA 1.740 53.656 52.037 -0.202 0.000 0.717 68 A CB -2.360 16.513 19.000 -0.213 0.000 1.252 68 A HN 0.199 nan 8.150 nan 0.000 0.378 69 S N 0.161 115.777 115.700 -0.140 0.000 2.547 69 S HA -0.004 4.463 4.470 -0.005 0.000 0.235 69 S C 1.914 176.454 174.600 -0.100 0.000 0.980 69 S CA 1.878 60.010 58.200 -0.114 0.000 0.941 69 S CB -0.746 62.391 63.200 -0.105 0.000 0.763 69 S HN 1.642 nan 8.310 nan 0.000 0.532 70 T N -0.048 114.457 114.554 -0.082 0.000 2.977 70 T HA -0.167 4.180 4.350 -0.005 0.000 0.271 70 T C 1.598 176.190 174.700 -0.181 0.000 1.105 70 T CA 1.269 63.328 62.100 -0.069 0.000 1.116 70 T CB -0.389 68.524 68.868 0.076 0.000 0.878 70 T HN 0.355 nan 8.240 nan 0.000 0.509 71 Q N 1.377 121.077 119.800 -0.167 0.000 2.234 71 Q HA -0.090 4.247 4.340 -0.005 0.000 0.206 71 Q C 2.120 178.026 176.000 -0.157 0.000 0.980 71 Q CA 1.479 57.174 55.803 -0.180 0.000 0.869 71 Q CB -0.394 28.337 28.738 -0.013 0.000 0.912 71 Q HN 0.620 nan 8.270 nan 0.000 0.436 72 K N -0.911 119.420 120.400 -0.115 0.000 2.281 72 K HA -0.115 4.202 4.320 -0.005 0.000 0.203 72 K C 1.797 178.357 176.600 -0.067 0.000 1.046 72 K CA 1.116 57.368 56.287 -0.059 0.000 0.938 72 K CB 0.003 32.461 32.500 -0.071 0.000 0.737 72 K HN 0.090 nan 8.250 nan 0.000 0.458 73 V N 0.904 120.716 119.914 -0.170 0.000 2.332 73 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 73 V C 1.861 177.980 176.094 0.042 0.000 1.055 73 V CA 1.714 63.946 62.300 -0.114 0.000 1.038 73 V CB -0.531 31.196 31.823 -0.160 0.000 0.651 73 V HN 0.165 nan 8.190 nan 0.000 0.450 74 F N 0.818 120.850 119.950 0.137 0.000 2.102 74 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 74 F C 2.638 178.517 175.800 0.133 0.000 1.105 74 F CA 1.776 59.873 58.000 0.162 0.000 1.239 74 F CB -1.815 37.303 39.000 0.197 0.000 0.991 74 F HN 0.110 nan 8.300 nan 0.000 0.474 75 T N 0.109 114.850 114.554 0.310 0.000 2.746 75 T HA -0.134 4.213 4.350 -0.005 0.000 0.267 75 T C 2.320 177.111 174.700 0.151 0.000 1.039 75 T CA 1.260 63.501 62.100 0.235 0.000 1.142 75 T CB -0.729 68.265 68.868 0.210 0.000 0.866 75 T HN 0.266 nan 8.240 nan 0.000 0.444 76 A N 1.176 124.068 122.820 0.120 0.000 1.883 76 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 76 A C 2.599 180.255 177.584 0.120 0.000 1.186 76 A CA 1.678 53.773 52.037 0.097 0.000 0.624 76 A CB -1.112 17.926 19.000 0.062 0.000 0.822 76 A HN 0.362 nan 8.150 nan 0.000 0.444 77 V N -0.290 119.722 119.914 0.163 0.000 2.307 77 V HA -0.210 3.907 4.120 -0.005 0.000 0.245 77 V C 3.060 179.220 176.094 0.110 0.000 1.045 77 V CA 1.919 64.326 62.300 0.179 0.000 1.024 77 V CB -1.316 30.650 31.823 0.238 0.000 0.651 77 V HN 0.622 nan 8.190 nan 0.000 0.449 78 A N -0.024 122.848 122.820 0.086 0.000 1.933 78 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 78 A C 2.387 179.942 177.584 -0.048 0.000 1.175 78 A CA 2.155 54.184 52.037 -0.014 0.000 0.628 78 A CB -0.697 18.275 19.000 -0.047 0.000 0.814 78 A HN 0.574 nan 8.150 nan 0.000 0.444 79 A N -0.538 122.273 122.820 -0.016 0.000 1.897 79 A HA -0.082 4.235 4.320 -0.005 0.000 0.215 79 A C 2.121 179.683 177.584 -0.037 0.000 1.181 79 A CA 1.565 53.561 52.037 -0.068 0.000 0.620 79 A CB -0.346 18.632 19.000 -0.037 0.000 0.821 79 A HN 0.333 nan 8.150 nan 0.000 0.443 80 K N -0.157 120.260 120.400 0.028 0.000 2.032 80 K HA -0.108 4.209 4.320 -0.005 0.000 0.209 80 K C 1.894 178.518 176.600 0.040 0.000 1.048 80 K CA 1.450 57.769 56.287 0.054 0.000 0.927 80 K CB -0.612 31.943 32.500 0.091 0.000 0.712 80 K HN 0.550 nan 8.250 nan 0.000 0.441 81 L N -0.341 120.902 121.223 0.033 0.000 2.109 81 L HA -0.100 4.237 4.340 -0.005 0.000 0.207 81 L C 2.262 179.132 176.870 -0.000 0.000 1.086 81 L CA 1.168 56.026 54.840 0.030 0.000 0.760 81 L CB -0.210 41.865 42.059 0.028 0.000 0.910 81 L HN 0.102 nan 8.230 nan 0.000 0.437 82 A N -1.386 121.405 122.820 -0.048 0.000 2.167 82 A HA 0.250 4.567 4.320 -0.005 0.000 0.208 82 A C 1.946 179.491 177.584 -0.065 0.000 1.198 82 A CA 0.012 52.016 52.037 -0.054 0.000 0.863 82 A CB 0.143 19.063 19.000 -0.134 0.000 0.904 82 A HN 0.262 nan 8.150 nan 0.000 0.484 83 L N -1.245 119.910 121.223 -0.114 0.000 2.388 83 L HA 0.400 4.737 4.340 -0.005 0.000 0.209 83 L C 1.308 178.192 176.870 0.023 0.000 1.061 83 L CA 0.598 55.352 54.840 -0.143 0.000 0.834 83 L CB -0.520 41.223 42.059 -0.527 0.000 1.029 83 L HN 0.520 nan 8.230 nan 0.000 0.473 84 G N 0.552 109.370 108.800 0.029 0.000 2.781 84 G HA2 -0.222 3.736 3.960 -0.005 0.000 0.683 84 G HA3 -0.222 3.736 3.960 -0.005 0.000 0.683 84 G C -0.338 174.632 174.900 0.117 0.000 1.390 84 G CA -0.209 44.937 45.100 0.077 0.000 0.850 84 G HN 0.133 nan 8.290 nan 0.000 0.557 85 D N 0.200 120.664 120.400 0.106 0.000 2.348 85 D HA 0.019 4.656 4.640 -0.005 0.000 0.216 85 D C 2.356 178.720 176.300 0.108 0.000 0.970 85 D CA 1.103 55.169 54.000 0.111 0.000 0.889 85 D CB 0.242 41.101 40.800 0.099 0.000 0.912 85 D HN 0.415 nan 8.370 nan 0.000 0.524 86 Q N -0.723 119.140 119.800 0.105 0.000 2.360 86 Q HA 0.139 4.476 4.340 -0.005 0.000 0.202 86 Q C -0.003 176.041 176.000 0.074 0.000 0.915 86 Q CA -0.346 55.500 55.803 0.071 0.000 0.943 86 Q CB -0.009 28.758 28.738 0.048 0.000 1.064 86 Q HN 0.203 nan 8.270 nan 0.000 0.511 87 F N 1.745 121.686 119.950 -0.015 0.000 2.572 87 F HA 0.072 4.596 4.527 -0.005 0.000 0.370 87 F C -0.089 175.677 175.800 -0.056 0.000 1.103 87 F CA 0.475 58.443 58.000 -0.053 0.000 1.286 87 F CB 0.380 39.331 39.000 -0.081 0.000 1.105 87 F HN -0.065 nan 8.300 nan 0.000 0.583 88 Q N 5.172 124.406 119.800 -0.944 0.000 2.331 88 Q HA 0.331 4.668 4.340 -0.005 0.000 0.272 88 Q C -1.240 174.137 176.000 -1.038 0.000 1.062 88 Q CA -0.965 54.412 55.803 -0.710 0.000 0.806 88 Q CB 2.220 30.772 28.738 -0.311 0.000 1.312 88 Q HN 0.579 nan 8.270 nan 0.000 0.431 89 F N 1.383 121.014 119.950 -0.533 0.000 2.506 89 F HA 0.102 4.626 4.527 -0.005 0.000 0.351 89 F C 0.721 176.420 175.800 -0.169 0.000 1.136 89 F CA 0.462 58.303 58.000 -0.265 0.000 1.298 89 F CB 0.626 39.630 39.000 0.007 0.000 1.145 89 F HN 0.332 nan 8.300 nan 0.000 0.593 90 E N 0.742 120.980 120.200 0.065 0.000 2.199 90 E HA 0.462 4.809 4.350 -0.005 0.000 0.269 90 E C -1.110 175.517 176.600 0.045 0.000 0.899 90 E CA -0.895 55.518 56.400 0.020 0.000 0.772 90 E CB 2.024 31.696 29.700 -0.046 0.000 1.155 90 E HN 0.424 nan 8.360 nan 0.000 0.408 91 T N 1.433 116.012 114.554 0.042 0.000 2.881 91 T HA 0.629 4.976 4.350 -0.005 0.000 0.291 91 T C -1.038 173.593 174.700 -0.117 0.000 0.990 91 T CA -0.627 61.429 62.100 -0.074 0.000 0.976 91 T CB 1.331 70.177 68.868 -0.038 0.000 0.970 91 T HN 0.531 nan 8.240 nan 0.000 0.438 92 A N 3.474 126.174 122.820 -0.201 0.000 2.435 92 A HA 0.898 5.215 4.320 -0.005 0.000 0.304 92 A C -1.179 176.303 177.584 -0.170 0.000 1.064 92 A CA -0.817 51.137 52.037 -0.138 0.000 0.727 92 A CB 1.131 20.074 19.000 -0.096 0.000 1.284 92 A HN 0.794 nan 8.150 nan 0.000 0.415 93 L N 1.533 122.682 121.223 -0.123 0.000 2.317 93 L HA 0.735 5.072 4.340 -0.005 0.000 0.281 93 L C -1.136 175.686 176.870 -0.080 0.000 1.024 93 L CA -0.621 54.149 54.840 -0.116 0.000 0.810 93 L CB 1.230 43.224 42.059 -0.108 0.000 1.240 93 L HN 0.579 nan 8.230 nan 0.000 0.427 94 L N 1.789 122.970 121.223 -0.071 0.000 2.376 94 L HA 0.709 5.046 4.340 -0.005 0.000 0.258 94 L C -0.343 176.505 176.870 -0.037 0.000 1.013 94 L CA -0.269 54.543 54.840 -0.047 0.000 0.822 94 L CB 2.149 44.185 42.059 -0.038 0.000 1.388 94 L HN 0.538 nan 8.230 nan 0.000 0.413 95 S N -0.413 115.273 115.700 -0.024 0.000 2.546 95 S HA 0.400 4.867 4.470 -0.005 0.000 0.274 95 S C 0.131 174.727 174.600 -0.007 0.000 1.121 95 S CA -0.620 57.572 58.200 -0.014 0.000 0.887 95 S CB 1.118 64.311 63.200 -0.012 0.000 1.094 95 S HN 0.762 nan 8.310 nan 0.000 0.474 96 N N 2.593 121.293 118.700 0.000 0.000 2.446 96 N HA 0.151 4.888 4.740 -0.005 0.000 0.179 96 N C 0.715 176.228 175.510 0.004 0.000 1.054 96 N CA 0.523 53.575 53.050 0.004 0.000 0.905 96 N CB -0.205 38.287 38.487 0.009 0.000 0.973 96 N HN 0.535 nan 8.380 nan 0.000 0.448 97 G N -0.226 108.577 108.800 0.005 0.000 3.075 97 G HA2 0.572 4.529 3.960 -0.005 0.000 0.253 97 G HA3 0.572 4.529 3.960 -0.005 0.000 0.253 97 G C -0.924 173.978 174.900 0.002 0.000 1.353 97 G CA -0.572 44.531 45.100 0.005 0.000 1.051 97 G HN 0.009 nan 8.290 nan 0.000 0.553 98 K N -0.236 120.166 120.400 0.002 0.000 2.259 98 K HA 0.508 4.825 4.320 -0.005 0.000 0.249 98 K C -0.830 175.770 176.600 0.000 0.000 0.942 98 K CA -0.798 55.489 56.287 0.000 0.000 0.816 98 K CB 2.435 34.935 32.500 0.000 0.000 1.155 98 K HN 0.371 nan 8.250 nan 0.000 0.428 99 I N 3.001 123.570 120.570 -0.002 0.000 2.352 99 I HA 0.065 4.232 4.170 -0.005 0.000 0.290 99 I C 0.461 176.577 176.117 -0.001 0.000 1.036 99 I CA -0.001 61.298 61.300 -0.002 0.000 1.336 99 I CB 0.527 38.523 38.000 -0.006 0.000 1.407 99 I HN 0.396 nan 8.210 nan 0.000 0.497 100 Q N 6.274 126.074 119.800 0.000 0.000 2.309 100 Q HA 0.323 4.660 4.340 -0.005 0.000 0.273 100 Q C -0.698 175.303 176.000 0.000 0.000 1.040 100 Q CA -0.807 54.995 55.803 -0.000 0.000 0.834 100 Q CB 1.471 30.209 28.738 -0.000 0.000 1.345 100 Q HN 0.766 nan 8.270 nan 0.000 0.414 101 N N 1.386 120.086 118.700 -0.001 0.000 2.727 101 N HA -0.256 4.481 4.740 -0.005 0.000 0.249 101 N C 0.576 176.087 175.510 0.000 0.000 1.048 101 N CA 0.829 53.878 53.050 -0.000 0.000 0.714 101 N CB -1.187 37.300 38.487 -0.000 0.000 0.959 101 N HN 1.160 nan 8.380 nan 0.000 0.544 102 G N -1.415 107.385 108.800 -0.000 0.000 2.162 102 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.260 102 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.260 102 G C -0.277 174.625 174.900 0.003 0.000 0.976 102 G CA 0.303 45.403 45.100 -0.000 0.000 0.655 102 G HN 0.477 nan 8.290 nan 0.000 0.533 103 N N -0.170 118.532 118.700 0.004 0.000 2.372 103 N HA 0.554 5.292 4.740 -0.005 0.000 0.291 103 N C -0.479 175.036 175.510 0.009 0.000 1.024 103 N CA -0.627 52.428 53.050 0.009 0.000 0.873 103 N CB 1.788 40.280 38.487 0.009 0.000 1.206 103 N HN 0.246 nan 8.380 nan 0.000 0.486 104 L N 1.880 123.111 121.223 0.014 0.000 2.283 104 L HA 0.251 4.588 4.340 -0.005 0.000 0.287 104 L C -0.058 176.826 176.870 0.022 0.000 1.073 104 L CA -0.212 54.637 54.840 0.014 0.000 0.822 104 L CB 0.100 42.166 42.059 0.012 0.000 1.186 104 L HN 0.415 nan 8.230 nan 0.000 0.436 105 D N 4.445 124.854 120.400 0.015 0.000 2.563 105 D HA 0.576 5.213 4.640 -0.005 0.000 0.222 105 D C 0.220 176.531 176.300 0.018 0.000 1.145 105 D CA 0.884 54.894 54.000 0.016 0.000 1.001 105 D CB -0.068 40.738 40.800 0.009 0.000 1.049 105 D HN 0.809 nan 8.370 nan 0.000 0.515 106 G N 1.666 110.483 108.800 0.028 0.000 2.350 106 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.276 106 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.276 106 G C -1.219 173.708 174.900 0.046 0.000 1.313 106 G CA -1.015 44.103 45.100 0.030 0.000 0.903 106 G HN 0.236 nan 8.290 nan 0.000 0.490 107 N N -0.082 118.642 118.700 0.040 0.000 2.509 107 N HA 0.522 5.259 4.740 -0.005 0.000 0.287 107 N C -0.588 174.935 175.510 0.021 0.000 1.121 107 N CA -0.468 52.613 53.050 0.051 0.000 0.977 107 N CB 1.972 40.486 38.487 0.044 0.000 1.167 107 N HN 0.546 nan 8.380 nan 0.000 0.476 108 L N 2.886 124.112 121.223 0.005 0.000 2.283 108 L HA 0.429 4.766 4.340 -0.005 0.000 0.287 108 L C -0.611 176.224 176.870 -0.059 0.000 1.073 108 L CA -0.019 54.791 54.840 -0.051 0.000 0.822 108 L CB -0.232 41.761 42.059 -0.108 0.000 1.186 108 L HN 0.421 nan 8.230 nan 0.000 0.436 109 I N 5.973 126.511 120.570 -0.053 0.000 2.315 109 I HA 0.299 4.466 4.170 -0.005 0.000 0.291 109 I C -0.566 175.493 176.117 -0.097 0.000 1.006 109 I CA -0.628 60.640 61.300 -0.053 0.000 1.265 109 I CB 1.376 39.355 38.000 -0.036 0.000 1.387 109 I HN 0.251 nan 8.210 nan 0.000 0.475 110 V N 5.306 125.150 119.914 -0.117 0.000 2.357 110 V HA 0.261 4.379 4.120 -0.005 0.000 0.284 110 V C 0.141 176.072 176.094 -0.272 0.000 1.018 110 V CA -0.468 61.687 62.300 -0.243 0.000 0.841 110 V CB 1.530 33.182 31.823 -0.284 0.000 0.991 110 V HN 0.765 nan 8.190 nan 0.000 0.437 111 S N 5.363 120.870 115.700 -0.322 0.000 2.429 111 S HA 0.746 5.213 4.470 -0.005 0.000 0.302 111 S C -1.018 173.369 174.600 -0.356 0.000 1.115 111 S CA -0.324 57.744 58.200 -0.221 0.000 1.095 111 S CB 0.114 63.231 63.200 -0.138 0.000 0.987 111 S HN 0.389 nan 8.310 nan 0.000 0.474 112 F N 2.274 122.179 119.950 -0.074 0.000 2.495 112 F HA 0.433 4.958 4.527 -0.005 0.000 0.327 112 F C 1.324 177.022 175.800 -0.170 0.000 1.103 112 F CA -0.685 57.260 58.000 -0.091 0.000 0.949 112 F CB 2.442 41.396 39.000 -0.076 0.000 1.142 112 F HN 0.640 nan 8.300 nan 0.000 0.457 113 T N -1.868 112.698 114.554 0.020 0.000 3.337 113 T HA 0.460 4.807 4.350 -0.005 0.000 0.299 113 T C 0.852 175.418 174.700 -0.223 0.000 0.998 113 T CA 0.096 62.084 62.100 -0.186 0.000 0.948 113 T CB 0.151 68.975 68.868 -0.073 0.000 1.170 113 T HN 1.174 nan 8.240 nan 0.000 0.508 114 G N 1.458 110.131 108.800 -0.211 0.000 2.179 114 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.220 114 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.220 114 G C -0.216 174.387 174.900 -0.494 0.000 0.990 114 G CA -0.225 44.741 45.100 -0.223 0.000 0.646 114 G HN 0.704 nan 8.290 nan 0.000 0.517 115 D N 1.571 121.689 120.400 -0.470 0.000 2.554 115 D HA 0.171 4.808 4.640 -0.005 0.000 0.251 115 D C -0.406 175.675 176.300 -0.364 0.000 1.213 115 D CA -0.596 53.037 54.000 -0.612 0.000 0.900 115 D CB 1.079 41.855 40.800 -0.041 0.000 1.135 115 D HN 0.282 nan 8.370 nan 0.000 0.522 116 P HA 0.093 nan 4.420 nan 0.000 0.257 116 P C 0.055 177.333 177.300 -0.038 0.000 1.281 116 P CA 0.125 63.139 63.100 -0.142 0.000 0.826 116 P CB 0.636 32.279 31.700 -0.095 0.000 1.237 117 D N -0.731 119.659 120.400 -0.017 0.000 2.540 117 D HA 0.101 4.738 4.640 -0.005 0.000 0.229 117 D C -0.153 176.186 176.300 0.064 0.000 1.250 117 D CA -0.454 53.574 54.000 0.046 0.000 0.817 117 D CB -0.096 40.754 40.800 0.082 0.000 1.060 117 D HN -0.027 nan 8.370 nan 0.000 0.508 118 L N 2.128 123.379 121.223 0.047 0.000 2.361 118 L HA 0.304 4.641 4.340 -0.005 0.000 0.278 118 L C 0.516 177.410 176.870 0.040 0.000 1.113 118 L CA 0.244 55.102 54.840 0.031 0.000 0.849 118 L CB 0.542 42.623 42.059 0.036 0.000 1.155 118 L HN 0.048 nan 8.230 nan 0.000 0.452 119 T N 1.283 115.852 114.554 0.025 0.000 2.927 119 T HA 0.351 4.698 4.350 -0.005 0.000 0.281 119 T C 1.178 175.901 174.700 0.039 0.000 0.998 119 T CA -0.528 61.601 62.100 0.048 0.000 1.019 119 T CB 1.082 69.979 68.868 0.049 0.000 1.061 119 T HN 0.698 nan 8.240 nan 0.000 0.518 120 R N 0.640 121.177 120.500 0.062 0.000 2.091 120 R HA -0.039 4.298 4.340 -0.005 0.000 0.238 120 R C 2.600 178.933 176.300 0.055 0.000 1.136 120 R CA 1.806 57.940 56.100 0.057 0.000 0.959 120 R CB -1.125 29.202 30.300 0.046 0.000 0.856 120 R HN 0.921 nan 8.270 nan 0.000 0.437 121 G N -0.017 108.803 108.800 0.035 0.000 2.442 121 G HA2 -0.294 3.664 3.960 -0.005 0.000 0.219 121 G HA3 -0.294 3.664 3.960 -0.005 0.000 0.219 121 G C 1.202 176.149 174.900 0.079 0.000 1.141 121 G CA 0.574 45.700 45.100 0.044 0.000 0.763 121 G HN 0.399 nan 8.290 nan 0.000 0.554 122 Q N -0.825 118.988 119.800 0.022 0.000 2.123 122 Q HA 0.056 4.393 4.340 -0.005 0.000 0.199 122 Q C 2.445 178.386 176.000 -0.099 0.000 0.966 122 Q CA 0.759 56.533 55.803 -0.048 0.000 0.845 122 Q CB -0.188 28.446 28.738 -0.173 0.000 0.907 122 Q HN 0.416 nan 8.270 nan 0.000 0.439 123 L N -0.355 120.831 121.223 -0.061 0.000 2.093 123 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 123 L C 2.061 178.939 176.870 0.013 0.000 1.085 123 L CA 1.676 56.491 54.840 -0.041 0.000 0.755 123 L CB -0.659 41.419 42.059 0.031 0.000 0.904 123 L HN 0.184 nan 8.230 nan 0.000 0.435 124 Y N -0.208 120.063 120.300 -0.048 0.000 2.128 124 Y HA -0.265 4.282 4.550 -0.005 0.000 0.284 124 Y C 2.604 178.486 175.900 -0.030 0.000 1.154 124 Y CA 2.113 60.191 58.100 -0.037 0.000 1.149 124 Y CB -0.351 38.092 38.460 -0.030 0.000 0.976 124 Y HN 0.244 nan 8.280 nan 0.000 0.505 125 S N 0.093 115.867 115.700 0.123 0.000 2.402 125 S HA -0.140 4.327 4.470 -0.005 0.000 0.229 125 S C 1.841 176.426 174.600 -0.026 0.000 1.021 125 S CA 1.109 59.341 58.200 0.054 0.000 0.974 125 S CB -0.571 62.693 63.200 0.107 0.000 0.800 125 S HN 0.463 nan 8.310 nan 0.000 0.484 126 L N 1.823 123.029 121.223 -0.029 0.000 2.017 126 L HA 0.050 4.388 4.340 -0.005 0.000 0.208 126 L C 1.858 178.668 176.870 -0.101 0.000 1.073 126 L CA 1.658 56.473 54.840 -0.042 0.000 0.745 126 L CB -0.580 41.449 42.059 -0.050 0.000 0.894 126 L HN 0.254 nan 8.230 nan 0.000 0.432 127 L N -0.484 120.645 121.223 -0.156 0.000 2.201 127 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 127 L C 2.638 179.379 176.870 -0.215 0.000 1.105 127 L CA 0.901 55.627 54.840 -0.191 0.000 0.775 127 L CB -0.853 41.072 42.059 -0.223 0.000 0.913 127 L HN 0.381 nan 8.230 nan 0.000 0.440 128 A N -0.210 122.450 122.820 -0.266 0.000 2.024 128 A HA -0.243 4.074 4.320 -0.005 0.000 0.220 128 A C 2.160 179.670 177.584 -0.123 0.000 1.164 128 A CA 1.683 53.581 52.037 -0.231 0.000 0.643 128 A CB -0.370 18.507 19.000 -0.206 0.000 0.806 128 A HN 0.331 nan 8.150 nan 0.000 0.451 129 E N 0.062 120.204 120.200 -0.096 0.000 2.265 129 E HA -0.088 4.259 4.350 -0.005 0.000 0.196 129 E C 1.723 178.285 176.600 -0.063 0.000 0.996 129 E CA 0.680 57.043 56.400 -0.062 0.000 0.832 129 E CB -0.388 29.282 29.700 -0.050 0.000 0.756 129 E HN 0.678 nan 8.360 nan 0.000 0.491 130 L N -0.072 121.102 121.223 -0.081 0.000 2.056 130 L HA -0.147 4.190 4.340 -0.005 0.000 0.207 130 L C 2.422 179.259 176.870 -0.055 0.000 1.078 130 L CA 1.190 55.989 54.840 -0.068 0.000 0.749 130 L CB -0.356 41.655 42.059 -0.080 0.000 0.901 130 L HN 0.065 nan 8.230 nan 0.000 0.433 131 K N 0.378 120.739 120.400 -0.066 0.000 2.063 131 K HA -0.202 4.115 4.320 -0.005 0.000 0.208 131 K C 2.118 178.697 176.600 -0.035 0.000 1.048 131 K CA 1.454 57.711 56.287 -0.050 0.000 0.928 131 K CB -0.017 32.447 32.500 -0.060 0.000 0.713 131 K HN 0.286 nan 8.250 nan 0.000 0.442 132 K N 0.513 120.891 120.400 -0.036 0.000 2.211 132 K HA -0.122 4.195 4.320 -0.005 0.000 0.203 132 K C 1.632 178.219 176.600 -0.021 0.000 1.050 132 K CA 0.948 57.220 56.287 -0.024 0.000 0.945 132 K CB 0.078 32.564 32.500 -0.022 0.000 0.732 132 K HN 0.235 nan 8.250 nan 0.000 0.451 133 Q N -0.230 119.555 119.800 -0.025 0.000 2.373 133 Q HA 0.054 4.391 4.340 -0.005 0.000 0.206 133 Q C 0.599 176.588 176.000 -0.018 0.000 0.942 133 Q CA 0.362 56.152 55.803 -0.021 0.000 0.953 133 Q CB 0.585 29.308 28.738 -0.024 0.000 1.022 133 Q HN 0.520 nan 8.270 nan 0.000 0.502 134 G N 1.234 110.024 108.800 -0.018 0.000 2.179 134 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.260 134 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.260 134 G C 0.163 175.055 174.900 -0.012 0.000 0.977 134 G CA -0.261 44.831 45.100 -0.013 0.000 0.641 134 G HN 0.360 nan 8.290 nan 0.000 0.533 135 I N 0.798 121.357 120.570 -0.017 0.000 2.471 135 I HA 0.351 4.518 4.170 -0.005 0.000 0.286 135 I C 1.139 177.249 176.117 -0.011 0.000 1.079 135 I CA 0.289 61.581 61.300 -0.013 0.000 1.398 135 I CB 1.258 39.247 38.000 -0.018 0.000 1.403 135 I HN 0.223 nan 8.210 nan 0.000 0.530 136 K N 4.663 125.061 120.400 -0.002 0.000 2.438 136 K HA 0.365 4.682 4.320 -0.005 0.000 0.206 136 K C -0.090 176.518 176.600 0.014 0.000 1.081 136 K CA -0.363 55.925 56.287 0.002 0.000 1.053 136 K CB 0.505 33.006 32.500 0.001 0.000 0.908 136 K HN 0.340 nan 8.250 nan 0.000 0.556 137 K N 0.851 121.262 120.400 0.020 0.000 2.543 137 K HA 0.430 4.747 4.320 -0.005 0.000 0.255 137 K C -1.530 175.101 176.600 0.051 0.000 0.934 137 K CA -0.613 55.697 56.287 0.038 0.000 0.810 137 K CB 1.498 34.015 32.500 0.028 0.000 1.315 137 K HN 0.078 nan 8.250 nan 0.000 0.433 138 I N 3.720 124.349 120.570 0.097 0.000 2.336 138 I HA 0.205 4.372 4.170 -0.005 0.000 0.292 138 I C 0.688 176.880 176.117 0.124 0.000 0.991 138 I CA -0.667 60.709 61.300 0.127 0.000 1.227 138 I CB 1.511 39.642 38.000 0.218 0.000 1.366 138 I HN 0.588 nan 8.210 nan 0.000 0.466 139 N N 3.822 122.569 118.700 0.077 0.000 2.405 139 N HA 0.079 4.816 4.740 -0.005 0.000 0.175 139 N C 0.735 176.265 175.510 0.035 0.000 1.051 139 N CA 0.228 53.300 53.050 0.037 0.000 0.899 139 N CB 0.540 39.040 38.487 0.021 0.000 1.000 139 N HN 0.775 nan 8.380 nan 0.000 0.451 140 G N -0.194 108.659 108.800 0.089 0.000 3.019 140 G HA2 0.264 4.221 3.960 -0.005 0.000 0.152 140 G HA3 0.264 4.221 3.960 -0.005 0.000 0.152 140 G C -0.651 174.373 174.900 0.207 0.000 1.320 140 G CA -0.224 44.932 45.100 0.094 0.000 1.013 140 G HN -0.075 nan 8.290 nan 0.000 0.593 141 D N -0.680 119.859 120.400 0.231 0.000 2.326 141 D HA 0.453 5.090 4.640 -0.005 0.000 0.248 141 D C -0.781 175.703 176.300 0.306 0.000 1.001 141 D CA -0.328 53.879 54.000 0.345 0.000 0.961 141 D CB 2.480 43.382 40.800 0.171 0.000 1.183 141 D HN 0.160 nan 8.370 nan 0.000 0.502 142 L N 1.161 122.530 121.223 0.244 0.000 2.275 142 L HA 0.379 4.717 4.340 -0.005 0.000 0.288 142 L C -1.208 175.681 176.870 0.031 0.000 1.046 142 L CA -0.379 54.433 54.840 -0.048 0.000 0.805 142 L CB 1.268 43.139 42.059 -0.314 0.000 1.193 142 L HN 0.061 nan 8.230 nan 0.000 0.426 143 V N 6.571 126.491 119.914 0.009 0.000 2.444 143 V HA 0.407 4.524 4.120 -0.005 0.000 0.294 143 V C -0.089 176.021 176.094 0.027 0.000 1.022 143 V CA -0.660 61.657 62.300 0.030 0.000 0.850 143 V CB 1.545 33.385 31.823 0.028 0.000 0.992 143 V HN 0.591 nan 8.190 nan 0.000 0.426 144 L N 3.907 125.167 121.223 0.062 0.000 2.276 144 L HA 0.540 4.877 4.340 -0.005 0.000 0.286 144 L C -0.315 176.607 176.870 0.088 0.000 1.061 144 L CA -0.233 54.671 54.840 0.108 0.000 0.807 144 L CB 1.465 43.624 42.059 0.168 0.000 1.177 144 L HN 0.594 nan 8.230 nan 0.000 0.429 145 D N 2.365 122.811 120.400 0.077 0.000 2.392 145 D HA 0.195 4.832 4.640 -0.005 0.000 0.228 145 D C 0.463 176.810 176.300 0.079 0.000 1.074 145 D CA -0.241 53.791 54.000 0.054 0.000 0.838 145 D CB 1.448 42.257 40.800 0.014 0.000 1.067 145 D HN 0.622 nan 8.370 nan 0.000 0.511 146 T N -0.418 114.178 114.554 0.070 0.000 3.252 146 T HA 0.070 4.417 4.350 -0.005 0.000 0.286 146 T C 1.375 176.080 174.700 0.009 0.000 1.013 146 T CA 0.042 62.172 62.100 0.050 0.000 0.914 146 T CB -0.268 68.640 68.868 0.067 0.000 1.131 146 T HN 0.178 nan 8.240 nan 0.000 0.529 147 S N 1.328 117.032 115.700 0.008 0.000 2.507 147 S HA -0.096 4.371 4.470 -0.005 0.000 0.235 147 S C 2.039 176.651 174.600 0.021 0.000 0.988 147 S CA 0.724 58.945 58.200 0.036 0.000 0.944 147 S CB -0.911 62.320 63.200 0.052 0.000 0.762 147 S HN 0.693 nan 8.310 nan 0.000 0.526 148 V N -2.669 117.156 119.914 -0.148 0.000 2.759 148 V HA 0.260 4.377 4.120 -0.005 0.000 0.256 148 V C 0.462 176.627 176.094 0.119 0.000 1.080 148 V CA 0.342 62.443 62.300 -0.332 0.000 1.101 148 V CB -1.197 30.054 31.823 -0.953 0.000 0.698 148 V HN 0.342 nan 8.190 nan 0.000 0.477 149 F N 1.675 121.611 119.950 -0.023 0.000 2.480 149 F HA 0.805 5.329 4.527 -0.005 0.000 0.329 149 F C 0.444 176.269 175.800 0.042 0.000 1.091 149 F CA -1.289 56.726 58.000 0.024 0.000 0.972 149 F CB 1.732 40.747 39.000 0.026 0.000 1.150 149 F HN 0.254 nan 8.300 nan 0.000 0.467 150 S N 0.441 116.268 115.700 0.212 0.000 2.632 150 S HA 0.795 5.262 4.470 -0.005 0.000 0.289 150 S C -0.166 174.469 174.600 0.059 0.000 1.115 150 S CA -0.131 58.138 58.200 0.115 0.000 0.889 150 S CB 1.978 65.231 63.200 0.087 0.000 1.116 150 S HN 1.051 nan 8.310 nan 0.000 0.486 151 S N 0.274 115.967 115.700 -0.011 0.000 3.598 151 S HA -0.181 4.286 4.470 -0.005 0.000 0.633 151 S C -0.385 174.157 174.600 -0.097 0.000 2.409 151 S CA 0.073 58.193 58.200 -0.134 0.000 2.818 151 S CB -2.151 61.001 63.200 -0.080 0.000 0.322 151 S HN 1.025 nan 8.310 nan 0.000 1.609 152 H N 1.448 120.542 119.070 0.041 0.000 2.607 152 H HA 0.228 4.780 4.556 -0.006 0.000 0.367 152 H C 0.323 175.700 175.328 0.082 0.000 1.181 152 H CA 0.219 56.271 56.048 0.006 0.000 1.402 152 H CB 0.166 29.867 29.762 -0.101 0.000 1.474 152 H HN 0.560 nan 8.280 nan 0.000 0.596 153 D N 1.377 121.894 120.400 0.196 0.000 2.370 153 D HA 0.031 4.668 4.640 -0.005 0.000 0.230 153 D C 0.687 177.045 176.300 0.097 0.000 1.143 153 D CA 0.157 54.297 54.000 0.234 0.000 0.834 153 D CB 0.603 41.519 40.800 0.192 0.000 0.944 153 D HN 0.466 nan 8.370 nan 0.000 0.504 154 R N -0.841 119.472 120.500 -0.311 0.000 2.771 154 R HA 0.620 4.957 4.340 -0.005 0.000 0.274 154 R C 0.243 175.290 176.300 -2.088 0.000 0.987 154 R CA -0.985 54.395 56.100 -1.200 0.000 0.908 154 R CB 0.823 30.647 30.300 -0.792 0.000 1.213 154 R HN -0.183 nan 8.270 nan 0.000 0.468 155 G N 2.074 108.830 108.800 -3.405 0.000 2.491 155 G HA2 0.236 4.193 3.960 -0.005 0.000 0.238 155 G HA3 0.236 4.193 3.960 -0.005 0.000 0.238 155 G C 0.212 174.252 174.900 -1.432 0.000 1.277 155 G CA -0.727 42.886 45.100 -2.478 0.000 0.851 155 G HN 0.404 nan 8.290 nan 0.000 0.573 156 L N 1.283 122.057 121.223 -0.749 0.000 2.426 156 L HA 0.333 4.670 4.340 -0.005 0.000 0.271 156 L C 1.638 178.267 176.870 -0.402 0.000 1.169 156 L CA 1.089 55.669 54.840 -0.432 0.000 0.836 156 L CB 0.921 42.872 42.059 -0.181 0.000 1.112 156 L HN 1.001 nan 8.230 nan 0.000 0.465 157 G N 1.298 109.811 108.800 -0.477 0.000 2.179 157 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.260 157 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.260 157 G C -0.202 174.590 174.900 -0.180 0.000 0.977 157 G CA -0.462 44.183 45.100 -0.759 0.000 0.641 157 G HN 0.495 nan 8.290 nan 0.000 0.533 158 W N 0.414 121.522 121.300 -0.320 0.000 2.137 158 W HA 0.655 5.313 4.660 -0.004 0.000 0.344 158 W C 1.092 177.517 176.519 -0.156 0.000 1.286 158 W CA -1.266 55.948 57.345 -0.220 0.000 1.240 158 W CB 0.071 29.404 29.460 -0.212 0.000 1.141 158 W HN 0.094 nan 8.180 nan 0.000 0.579 159 I N 4.377 124.998 120.570 0.086 0.000 2.472 159 I HA -0.012 4.155 4.170 -0.005 0.000 0.290 159 I C 1.494 177.633 176.117 0.036 0.000 1.016 159 I CA -0.535 60.784 61.300 0.031 0.000 1.348 159 I CB 1.138 39.099 38.000 -0.065 0.000 1.417 159 I HN 0.673 nan 8.210 nan 0.000 0.521 160 W N 6.331 127.622 121.300 -0.016 0.000 2.476 160 W HA -0.089 4.570 4.660 -0.001 0.000 0.281 160 W C 1.181 177.682 176.519 -0.030 0.000 1.230 160 W CA 0.842 58.170 57.345 -0.028 0.000 1.287 160 W CB -0.717 28.717 29.460 -0.043 0.000 1.108 160 W HN 0.645 nan 8.180 nan 0.000 0.567 161 N N 0.641 118.598 118.700 -1.237 0.000 2.398 161 N HA -0.102 4.635 4.740 -0.005 0.000 0.188 161 N C 0.436 175.587 175.510 -0.599 0.000 1.122 161 N CA 0.523 52.699 53.050 -1.456 0.000 0.866 161 N CB -0.613 36.727 38.487 -1.910 0.000 0.970 161 N HN 0.092 nan 8.380 nan 0.000 0.462 162 D N 0.786 120.962 120.400 -0.374 0.000 2.350 162 D HA 0.135 4.772 4.640 -0.005 0.000 0.213 162 D C 1.723 177.870 176.300 -0.256 0.000 1.031 162 D CA -0.045 53.800 54.000 -0.258 0.000 0.861 162 D CB 0.415 41.121 40.800 -0.158 0.000 0.926 162 D HN 0.272 nan 8.370 nan 0.000 0.520 163 L N 1.006 122.132 121.223 -0.161 0.000 2.633 163 L HA -0.069 4.268 4.340 -0.005 0.000 0.235 163 L C 2.057 178.866 176.870 -0.101 0.000 1.163 163 L CA 0.999 55.793 54.840 -0.077 0.000 0.859 163 L CB -0.500 41.576 42.059 0.029 0.000 0.973 163 L HN 0.063 nan 8.230 nan 0.000 0.451 164 T N -4.891 109.579 114.554 -0.139 0.000 3.040 164 T HA 0.250 4.597 4.350 -0.005 0.000 0.250 164 T C 0.661 175.288 174.700 -0.121 0.000 1.058 164 T CA -0.203 61.841 62.100 -0.094 0.000 0.988 164 T CB 0.114 68.923 68.868 -0.098 0.000 0.993 164 T HN 0.016 nan 8.240 nan 0.000 0.519 165 M N 0.842 120.245 119.600 -0.328 0.000 2.249 165 M HA 0.346 4.823 4.480 -0.005 0.000 0.351 165 M C 1.620 177.531 176.300 -0.649 0.000 1.180 165 M CA -0.771 54.181 55.300 -0.580 0.000 1.127 165 M CB 1.256 33.185 32.600 -1.119 0.000 1.546 165 M HN 0.241 nan 8.290 nan 0.000 0.461 166 c N 3.377 121.670 118.600 -0.510 0.000 2.401 166 c HA -0.209 4.358 4.570 -0.005 0.000 0.276 166 c C 2.507 176.433 174.090 -0.274 0.000 1.233 166 c CA 1.420 57.558 56.329 -0.319 0.000 1.753 166 c CB -1.031 41.353 42.510 -0.209 0.000 2.029 166 c HN 0.935 nan 8.230 nan 0.000 0.478 167 F N 0.877 120.760 119.950 -0.111 0.000 2.408 167 F HA 0.063 4.587 4.527 -0.005 0.000 0.300 167 F C 1.648 177.362 175.800 -0.144 0.000 1.090 167 F CA 1.215 59.142 58.000 -0.121 0.000 1.427 167 F CB -1.011 37.909 39.000 -0.133 0.000 1.070 167 F HN 0.197 nan 8.300 nan 0.000 0.549 168 N N 0.288 118.757 118.700 -0.385 0.000 2.328 168 N HA 0.109 4.846 4.740 -0.005 0.000 0.247 168 N C -0.567 174.862 175.510 -0.135 0.000 1.165 168 N CA -0.074 52.814 53.050 -0.271 0.000 0.873 168 N CB -0.016 38.256 38.487 -0.359 0.000 1.125 168 N HN 0.066 nan 8.380 nan 0.000 0.513 169 S N 1.560 117.203 115.700 -0.095 0.000 2.579 169 S HA 0.240 4.707 4.470 -0.005 0.000 0.275 169 S C -2.430 172.227 174.600 0.094 0.000 1.345 169 S CA -0.536 57.651 58.200 -0.021 0.000 1.031 169 S CB 0.668 63.845 63.200 -0.038 0.000 0.892 169 S HN 0.279 nan 8.310 nan 0.000 0.529 170 P HA 0.242 nan 4.420 nan 0.000 0.282 170 P C -2.615 174.807 177.300 0.204 0.000 1.262 170 P CA -1.880 61.339 63.100 0.197 0.000 0.773 170 P CB -0.018 31.764 31.700 0.137 0.000 0.879 171 P HA 0.190 nan 4.420 nan 0.000 0.238 171 P C -0.345 177.124 177.300 0.281 0.000 1.794 171 P CA 0.082 63.335 63.100 0.255 0.000 1.088 171 P CB -0.075 31.804 31.700 0.298 0.000 1.923 172 A N 2.449 125.412 122.820 0.239 0.000 2.248 172 A HA 0.652 4.969 4.320 -0.005 0.000 0.316 172 A C 1.702 179.455 177.584 0.281 0.000 1.101 172 A CA -0.008 52.196 52.037 0.279 0.000 0.875 172 A CB 0.343 19.429 19.000 0.144 0.000 1.207 172 A HN 0.291 nan 8.150 nan 0.000 0.504 173 A N -0.202 122.745 122.820 0.211 0.000 1.908 173 A HA 0.302 4.619 4.320 -0.005 0.000 0.218 173 A C 1.400 178.923 177.584 -0.101 0.000 1.181 173 A CA 1.859 53.828 52.037 -0.113 0.000 0.627 173 A CB -0.859 18.067 19.000 -0.124 0.000 0.818 173 A HN 1.919 nan 8.150 nan 0.000 0.445 174 A N 0.160 122.854 122.820 -0.211 0.000 2.252 174 A HA 0.554 4.872 4.320 -0.005 0.000 0.309 174 A C -0.280 177.141 177.584 -0.272 0.000 1.285 174 A CA -0.476 51.200 52.037 -0.602 0.000 0.900 174 A CB 0.049 18.470 19.000 -0.965 0.000 1.157 174 A HN 0.329 nan 8.150 nan 0.000 0.536 175 N N 2.789 121.379 118.700 -0.184 0.000 2.533 175 N HA 0.469 5.206 4.740 -0.005 0.000 0.289 175 N C -1.731 173.793 175.510 0.023 0.000 1.103 175 N CA -0.262 52.768 53.050 -0.034 0.000 0.877 175 N CB 0.932 39.415 38.487 -0.006 0.000 1.419 175 N HN 0.515 nan 8.380 nan 0.000 0.517 176 I N 1.880 122.508 120.570 0.097 0.000 2.436 176 I HA 0.246 4.413 4.170 -0.005 0.000 0.289 176 I C -0.271 175.970 176.117 0.206 0.000 1.010 176 I CA -0.620 60.777 61.300 0.161 0.000 1.098 176 I CB 1.517 39.636 38.000 0.199 0.000 1.266 176 I HN 0.379 nan 8.210 nan 0.000 0.434 177 D N 5.719 126.213 120.400 0.157 0.000 2.697 177 D HA -0.217 4.420 4.640 -0.005 0.000 0.235 177 D C 0.126 176.497 176.300 0.117 0.000 1.167 177 D CA 0.784 54.876 54.000 0.153 0.000 0.656 177 D CB -0.965 39.972 40.800 0.229 0.000 1.025 177 D HN 0.808 nan 8.370 nan 0.000 0.419 178 N N -0.424 118.324 118.700 0.080 0.000 2.753 178 N HA -0.255 4.482 4.740 -0.005 0.000 0.251 178 N C -0.305 175.223 175.510 0.029 0.000 1.097 178 N CA 1.160 54.238 53.050 0.047 0.000 0.786 178 N CB -1.195 37.312 38.487 0.033 0.000 1.137 178 N HN 0.481 nan 8.380 nan 0.000 0.566 179 N N -1.236 117.493 118.700 0.047 0.000 2.725 179 N HA -0.202 4.535 4.740 -0.005 0.000 0.251 179 N C -0.386 175.081 175.510 -0.072 0.000 1.031 179 N CA 1.445 54.485 53.050 -0.016 0.000 0.720 179 N CB -1.610 36.868 38.487 -0.015 0.000 0.930 179 N HN 0.747 nan 8.380 nan 0.000 0.543 180 c N 0.891 119.466 118.600 -0.041 0.000 2.686 180 c HA 0.854 5.421 4.570 -0.005 0.000 0.318 180 c C -0.683 173.335 174.090 -0.119 0.000 1.160 180 c CA -0.971 55.276 56.329 -0.137 0.000 1.396 180 c CB 0.564 43.005 42.510 -0.114 0.000 1.924 180 c HN 0.318 nan 8.230 nan 0.000 0.471 181 F N 3.213 122.941 119.950 -0.370 0.000 2.640 181 F HA 0.788 5.312 4.527 -0.005 0.000 0.324 181 F C -1.471 174.022 175.800 -0.511 0.000 1.077 181 F CA -1.322 56.227 58.000 -0.753 0.000 0.965 181 F CB 1.027 39.154 39.000 -1.455 0.000 1.351 181 F HN 0.680 nan 8.300 nan 0.000 0.487 182 Y N 1.461 121.507 120.300 -0.424 0.000 2.352 182 Y HA 0.792 5.339 4.550 -0.005 0.000 0.339 182 Y C -0.989 174.864 175.900 -0.078 0.000 0.992 182 Y CA -1.165 56.777 58.100 -0.262 0.000 1.100 182 Y CB 1.368 39.775 38.460 -0.090 0.000 1.192 182 Y HN 1.058 nan 8.280 nan 0.000 0.458 183 A N 4.938 127.211 122.820 -0.912 0.000 2.413 183 A HA 0.647 4.964 4.320 -0.005 0.000 0.307 183 A C -1.357 175.695 177.584 -0.888 0.000 1.087 183 A CA -0.891 50.794 52.037 -0.586 0.000 0.750 183 A CB 1.413 20.265 19.000 -0.246 0.000 1.296 183 A HN 0.791 nan 8.150 nan 0.000 0.423 184 E N 0.877 120.816 120.200 -0.434 0.000 2.171 184 E HA 0.531 4.878 4.350 -0.005 0.000 0.271 184 E C -1.331 175.207 176.600 -0.104 0.000 0.916 184 E CA -0.434 55.799 56.400 -0.279 0.000 0.774 184 E CB 1.365 31.023 29.700 -0.070 0.000 1.128 184 E HN 0.559 nan 8.360 nan 0.000 0.403 185 L N 3.416 124.622 121.223 -0.028 0.000 2.287 185 L HA 0.286 4.623 4.340 -0.005 0.000 0.287 185 L C -0.397 176.524 176.870 0.085 0.000 1.022 185 L CA -0.702 54.183 54.840 0.075 0.000 0.814 185 L CB 1.240 43.429 42.059 0.218 0.000 1.217 185 L HN 0.502 nan 8.230 nan 0.000 0.420 186 D N 3.384 123.812 120.400 0.045 0.000 2.411 186 D HA 0.340 4.977 4.640 -0.005 0.000 0.225 186 D C 0.336 176.634 176.300 -0.004 0.000 1.156 186 D CA -0.134 53.883 54.000 0.027 0.000 0.874 186 D CB 1.645 42.458 40.800 0.022 0.000 1.034 186 D HN 0.593 nan 8.370 nan 0.000 0.502 187 A N 4.089 126.887 122.820 -0.037 0.000 2.574 187 A HA 0.080 4.397 4.320 -0.005 0.000 0.283 187 A C 0.876 178.370 177.584 -0.150 0.000 1.270 187 A CA -0.499 51.478 52.037 -0.100 0.000 0.945 187 A CB -0.196 18.698 19.000 -0.176 0.000 1.127 187 A HN 0.405 nan 8.150 nan 0.000 0.522 188 N N 1.577 120.202 118.700 -0.124 0.000 3.050 188 N HA 0.193 4.930 4.740 -0.005 0.000 0.289 188 N C -0.614 174.826 175.510 -0.117 0.000 1.209 188 N CA 0.534 53.477 53.050 -0.178 0.000 1.154 188 N CB -0.373 38.047 38.487 -0.113 0.000 1.444 188 N HN 0.443 nan 8.380 nan 0.000 0.529 189 K N 0.300 120.629 120.400 -0.119 0.000 2.548 189 K HA 0.355 4.672 4.320 -0.005 0.000 0.282 189 K C -0.772 175.801 176.600 -0.046 0.000 1.006 189 K CA -0.885 55.370 56.287 -0.054 0.000 0.892 189 K CB 1.053 33.536 32.500 -0.029 0.000 1.499 189 K HN 0.103 nan 8.250 nan 0.000 0.433 190 N N 1.515 120.209 118.700 -0.010 0.000 2.444 190 N HA 0.205 4.942 4.740 -0.005 0.000 0.255 190 N C -2.602 172.918 175.510 0.016 0.000 1.255 190 N CA -1.420 51.634 53.050 0.006 0.000 0.933 190 N CB -0.012 38.485 38.487 0.018 0.000 1.143 190 N HN 0.208 nan 8.380 nan 0.000 0.453 191 P HA -0.008 nan 4.420 nan 0.000 0.261 191 P C 0.831 178.169 177.300 0.062 0.000 1.173 191 P CA 1.136 64.269 63.100 0.055 0.000 0.760 191 P CB 0.229 31.960 31.700 0.052 0.000 0.783 192 G N 1.700 110.562 108.800 0.105 0.000 2.234 192 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.235 192 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.235 192 G C 0.146 175.081 174.900 0.058 0.000 0.997 192 G CA -0.371 44.761 45.100 0.054 0.000 0.623 192 G HN 0.507 nan 8.290 nan 0.000 0.514 193 E N 0.650 120.890 120.200 0.067 0.000 2.349 193 E HA 0.455 4.802 4.350 -0.005 0.000 0.262 193 E C 0.454 177.108 176.600 0.089 0.000 1.088 193 E CA -0.551 55.883 56.400 0.056 0.000 0.899 193 E CB 1.048 30.766 29.700 0.031 0.000 1.044 193 E HN 0.200 nan 8.360 nan 0.000 0.420 194 I N 2.075 122.689 120.570 0.074 0.000 2.371 194 I HA 0.047 4.214 4.170 -0.005 0.000 0.290 194 I C 0.435 176.585 176.117 0.055 0.000 1.028 194 I CA -0.575 60.777 61.300 0.087 0.000 1.345 194 I CB 0.576 38.622 38.000 0.077 0.000 1.407 194 I HN 0.139 nan 8.210 nan 0.000 0.501 195 V N 6.960 126.901 119.914 0.045 0.000 2.673 195 V HA -0.026 4.091 4.120 -0.005 0.000 0.303 195 V C 0.651 176.767 176.094 0.036 0.000 1.046 195 V CA -0.225 62.087 62.300 0.020 0.000 1.126 195 V CB 0.434 32.254 31.823 -0.005 0.000 0.934 195 V HN 0.670 nan 8.190 nan 0.000 0.487 196 K N 4.908 125.327 120.400 0.032 0.000 2.227 196 K HA 0.529 4.846 4.320 -0.005 0.000 0.280 196 K C -0.782 175.845 176.600 0.044 0.000 1.041 196 K CA -0.407 55.904 56.287 0.040 0.000 0.905 196 K CB 0.732 33.252 32.500 0.033 0.000 1.068 196 K HN 0.592 nan 8.250 nan 0.000 0.470 197 I N 4.019 124.622 120.570 0.056 0.000 2.331 197 I HA 0.199 4.366 4.170 -0.005 0.000 0.292 197 I C -0.595 175.553 176.117 0.052 0.000 0.998 197 I CA -0.680 60.654 61.300 0.057 0.000 1.267 197 I CB 1.468 39.520 38.000 0.086 0.000 1.386 197 I HN 0.635 nan 8.210 nan 0.000 0.476 198 N N 5.270 123.989 118.700 0.031 0.000 2.443 198 N HA 0.465 5.202 4.740 -0.005 0.000 0.269 198 N C -1.275 174.265 175.510 0.050 0.000 0.985 198 N CA -0.491 52.584 53.050 0.043 0.000 0.921 198 N CB 2.286 40.798 38.487 0.042 0.000 1.195 198 N HN 0.196 nan 8.380 nan 0.000 0.492 199 V N 3.411 123.376 119.914 0.085 0.000 2.384 199 V HA 0.429 4.546 4.120 -0.005 0.000 0.287 199 V C -1.950 174.248 176.094 0.172 0.000 1.020 199 V CA -1.712 60.670 62.300 0.137 0.000 0.850 199 V CB 1.273 33.170 31.823 0.124 0.000 0.987 199 V HN 0.574 nan 8.190 nan 0.000 0.436 200 P HA 0.113 nan 4.420 nan 0.000 0.264 200 P C 0.767 178.075 177.300 0.013 0.000 1.183 200 P CA 0.052 63.230 63.100 0.130 0.000 0.763 200 P CB 0.827 32.621 31.700 0.157 0.000 0.807 201 A N 3.544 126.337 122.820 -0.045 0.000 2.019 201 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 201 A C 1.913 179.412 177.584 -0.141 0.000 1.164 201 A CA 1.314 53.316 52.037 -0.059 0.000 0.644 201 A CB -0.893 18.078 19.000 -0.047 0.000 0.805 201 A HN 0.701 nan 8.150 nan 0.000 0.449 202 Q N -0.720 118.904 119.800 -0.293 0.000 2.368 202 Q HA -0.118 4.219 4.340 -0.005 0.000 0.210 202 Q C -0.564 175.183 176.000 -0.421 0.000 0.982 202 Q CA 0.706 56.268 55.803 -0.400 0.000 0.884 202 Q CB -0.645 27.794 28.738 -0.498 0.000 0.933 202 Q HN 0.493 nan 8.270 nan 0.000 0.460 203 F N 3.650 123.593 119.950 -0.013 0.000 2.404 203 F HA 0.329 4.854 4.527 -0.005 0.000 0.358 203 F C -1.806 173.955 175.800 -0.066 0.000 1.120 203 F CA -3.151 54.833 58.000 -0.028 0.000 1.144 203 F CB 1.034 39.972 39.000 -0.104 0.000 1.133 203 F HN -0.049 nan 8.300 nan 0.000 0.495 204 P HA 0.183 nan 4.420 nan 0.000 0.220 204 P C -0.822 176.548 177.300 0.116 0.000 1.806 204 P CA 0.155 63.291 63.100 0.060 0.000 0.976 204 P CB -0.313 31.375 31.700 -0.020 0.000 1.952 205 I N -2.614 117.980 120.570 0.040 0.000 3.264 205 I HA 0.602 4.769 4.170 -0.005 0.000 0.315 205 I C -0.881 175.253 176.117 0.028 0.000 1.154 205 I CA -1.578 59.724 61.300 0.004 0.000 0.962 205 I CB 1.664 39.451 38.000 -0.356 0.000 1.265 205 I HN -0.138 nan 8.210 nan 0.000 0.463 206 Q N 1.269 121.155 119.800 0.143 0.000 2.304 206 Q HA 0.768 5.105 4.340 -0.005 0.000 0.270 206 Q C -1.587 174.614 176.000 0.335 0.000 1.035 206 Q CA -0.994 54.924 55.803 0.192 0.000 0.781 206 Q CB 3.041 31.887 28.738 0.179 0.000 1.261 206 Q HN 0.563 nan 8.270 nan 0.000 0.444 207 V N 3.983 124.067 119.914 0.283 0.000 2.417 207 V HA 0.656 4.773 4.120 -0.005 0.000 0.291 207 V C -0.607 175.685 176.094 0.331 0.000 1.024 207 V CA -0.590 61.895 62.300 0.308 0.000 0.861 207 V CB 0.264 32.248 31.823 0.267 0.000 0.985 207 V HN 0.701 nan 8.190 nan 0.000 0.436 208 F N 1.690 121.705 119.950 0.109 0.000 2.664 208 F HA 1.064 5.588 4.527 -0.006 0.000 0.317 208 F C 0.127 175.968 175.800 0.068 0.000 1.108 208 F CA -0.341 57.699 58.000 0.065 0.000 0.957 208 F CB 1.953 40.966 39.000 0.022 0.000 1.365 208 F HN 0.964 nan 8.300 nan 0.000 0.475 209 G N 0.846 109.718 108.800 0.119 0.000 2.361 209 G HA2 0.337 4.294 3.960 -0.005 0.000 0.331 209 G HA3 0.337 4.294 3.960 -0.005 0.000 0.331 209 G C -2.394 172.553 174.900 0.078 0.000 1.324 209 G CA -1.079 44.028 45.100 0.012 0.000 0.984 209 G HN 0.728 nan 8.290 nan 0.000 0.586 210 Q N 0.338 120.185 119.800 0.078 0.000 2.523 210 Q HA 0.492 4.829 4.340 -0.005 0.000 0.251 210 Q C -0.225 175.846 176.000 0.118 0.000 1.033 210 Q CA -0.410 55.456 55.803 0.106 0.000 0.746 210 Q CB 1.757 30.567 28.738 0.121 0.000 1.189 210 Q HN 0.534 nan 8.270 nan 0.000 0.508 211 V N 3.621 123.579 119.914 0.074 0.000 2.509 211 V HA 0.398 4.515 4.120 -0.005 0.000 0.284 211 V C -0.302 175.821 176.094 0.048 0.000 1.047 211 V CA -0.593 61.711 62.300 0.007 0.000 0.952 211 V CB 0.374 32.177 31.823 -0.034 0.000 0.988 211 V HN 0.562 nan 8.190 nan 0.000 0.469 212 Y N 2.382 122.677 120.300 -0.009 0.000 2.587 212 Y HA 0.855 5.401 4.550 -0.005 0.000 0.337 212 Y C -0.525 175.355 175.900 -0.034 0.000 1.065 212 Y CA -1.628 56.463 58.100 -0.015 0.000 1.126 212 Y CB 1.174 39.632 38.460 -0.004 0.000 1.279 212 Y HN 0.262 nan 8.280 nan 0.000 0.489 213 V N 2.532 122.518 119.914 0.121 0.000 2.465 213 V HA 0.695 4.812 4.120 -0.005 0.000 0.279 213 V C 0.269 176.431 176.094 0.113 0.000 1.045 213 V CA -0.320 61.984 62.300 0.006 0.000 0.938 213 V CB 0.568 32.383 31.823 -0.013 0.000 0.986 213 V HN 1.034 nan 8.190 nan 0.000 0.467 214 A N 3.601 126.434 122.820 0.021 0.000 2.325 214 A HA 0.724 5.041 4.320 -0.005 0.000 0.333 214 A C -0.170 177.447 177.584 0.055 0.000 1.155 214 A CA -0.754 51.341 52.037 0.097 0.000 0.814 214 A CB 0.810 19.830 19.000 0.034 0.000 1.206 214 A HN 0.972 nan 8.150 nan 0.000 0.482 215 D N 0.544 120.989 120.400 0.075 0.000 2.393 215 D HA 0.171 4.808 4.640 -0.005 0.000 0.246 215 D C 1.331 177.652 176.300 0.036 0.000 1.275 215 D CA 0.311 54.342 54.000 0.051 0.000 0.979 215 D CB 0.201 41.034 40.800 0.055 0.000 1.101 215 D HN 0.393 nan 8.370 nan 0.000 0.505 216 S N -0.400 115.318 115.700 0.030 0.000 2.399 216 S HA -0.207 4.260 4.470 -0.005 0.000 0.231 216 S C 1.421 176.024 174.600 0.005 0.000 1.022 216 S CA 0.685 58.893 58.200 0.013 0.000 0.983 216 S CB -0.575 62.635 63.200 0.016 0.000 0.803 216 S HN 0.445 nan 8.310 nan 0.000 0.480 217 N N 1.908 120.628 118.700 0.034 0.000 2.051 217 N HA -0.075 4.662 4.740 -0.005 0.000 0.192 217 N C 1.818 177.385 175.510 0.096 0.000 1.049 217 N CA 1.667 54.753 53.050 0.059 0.000 0.845 217 N CB -0.674 37.861 38.487 0.080 0.000 1.031 217 N HN 0.692 nan 8.380 nan 0.000 0.425 218 E N 0.630 120.906 120.200 0.126 0.000 2.150 218 E HA -0.078 4.269 4.350 -0.005 0.000 0.193 218 E C 1.758 178.426 176.600 0.114 0.000 0.985 218 E CA 0.745 57.264 56.400 0.198 0.000 0.814 218 E CB -0.009 29.802 29.700 0.184 0.000 0.752 218 E HN 0.297 nan 8.360 nan 0.000 0.466 219 A N 1.860 124.690 122.820 0.017 0.000 1.884 219 A HA -0.183 4.134 4.320 -0.005 0.000 0.219 219 A C -0.238 177.280 177.584 -0.110 0.000 1.197 219 A CA 1.932 53.941 52.037 -0.046 0.000 0.637 219 A CB -1.826 17.142 19.000 -0.052 0.000 0.827 219 A HN 0.333 nan 8.150 nan 0.000 0.450 220 P HA -0.145 nan 4.420 nan 0.000 0.220 220 P C 0.342 177.444 177.300 -0.330 0.000 1.144 220 P CA 1.045 63.952 63.100 -0.322 0.000 0.800 220 P CB -0.228 31.187 31.700 -0.476 0.000 0.772 221 Y N -2.086 118.213 120.300 -0.002 0.000 2.490 221 Y HA 0.110 4.657 4.550 -0.005 0.000 0.281 221 Y C 1.424 177.319 175.900 -0.009 0.000 1.174 221 Y CA -0.954 57.147 58.100 0.002 0.000 1.295 221 Y CB -1.111 37.357 38.460 0.014 0.000 1.062 221 Y HN -0.075 nan 8.280 nan 0.000 0.522 222 c N 1.564 120.200 118.600 0.059 0.000 2.520 222 c HA 0.428 4.995 4.570 -0.005 0.000 0.376 222 c C 0.093 174.179 174.090 -0.006 0.000 1.268 222 c CA -0.617 55.712 56.329 0.001 0.000 2.414 222 c CB 0.556 43.017 42.510 -0.082 0.000 2.521 222 c HN 0.298 nan 8.230 nan 0.000 0.618 223 Q N 1.534 121.324 119.800 -0.018 0.000 2.323 223 Q HA 0.463 4.800 4.340 -0.005 0.000 0.271 223 Q C -1.298 174.686 176.000 -0.027 0.000 1.048 223 Q CA -0.636 55.164 55.803 -0.004 0.000 0.792 223 Q CB 2.323 31.076 28.738 0.025 0.000 1.280 223 Q HN 0.612 nan 8.270 nan 0.000 0.441 224 L N 3.319 124.534 121.223 -0.014 0.000 2.262 224 L HA 0.422 4.759 4.340 -0.005 0.000 0.288 224 L C -1.025 175.869 176.870 0.040 0.000 1.035 224 L CA 0.179 55.019 54.840 -0.000 0.000 0.820 224 L CB 0.600 42.675 42.059 0.026 0.000 1.204 224 L HN 0.381 nan 8.230 nan 0.000 0.424 225 D N 3.449 123.871 120.400 0.038 0.000 2.269 225 D HA 0.519 5.156 4.640 -0.005 0.000 0.244 225 D C -0.867 175.463 176.300 0.050 0.000 0.992 225 D CA -0.134 53.896 54.000 0.050 0.000 0.894 225 D CB 2.679 43.511 40.800 0.054 0.000 1.248 225 D HN 0.355 nan 8.370 nan 0.000 0.468 226 V N -0.124 119.813 119.914 0.038 0.000 2.680 226 V HA 0.677 4.794 4.120 -0.005 0.000 0.309 226 V C -1.175 174.904 176.094 -0.025 0.000 1.052 226 V CA -0.422 61.867 62.300 -0.017 0.000 0.908 226 V CB 1.846 33.606 31.823 -0.105 0.000 1.001 226 V HN 0.258 nan 8.190 nan 0.000 0.431 227 V N 6.147 126.035 119.914 -0.043 0.000 2.448 227 V HA 0.447 4.564 4.120 -0.005 0.000 0.295 227 V C -0.010 176.029 176.094 -0.091 0.000 1.025 227 V CA -0.604 61.671 62.300 -0.041 0.000 0.859 227 V CB 1.874 33.694 31.823 -0.006 0.000 0.988 227 V HN 0.828 nan 8.190 nan 0.000 0.431 228 V N 5.780 125.581 119.914 -0.189 0.000 2.488 228 V HA 0.324 4.441 4.120 -0.005 0.000 0.277 228 V C 0.146 176.076 176.094 -0.273 0.000 1.046 228 V CA -0.139 61.981 62.300 -0.300 0.000 0.986 228 V CB 0.300 31.950 31.823 -0.289 0.000 0.989 228 V HN 0.796 nan 8.190 nan 0.000 0.475 229 H N 1.930 120.886 119.070 -0.189 0.000 2.710 229 H HA 0.359 4.913 4.556 -0.004 0.000 0.361 229 H C -0.824 174.457 175.328 -0.078 0.000 1.175 229 H CA -1.086 54.926 56.048 -0.060 0.000 1.206 229 H CB 1.867 31.674 29.762 0.074 0.000 1.750 229 H HN 0.573 nan 8.280 nan 0.000 0.553 230 D N 0.927 121.376 120.400 0.081 0.000 2.449 230 D HA -0.094 4.543 4.640 -0.005 0.000 0.236 230 D C 0.844 177.173 176.300 0.049 0.000 1.149 230 D CA 0.767 54.788 54.000 0.037 0.000 0.878 230 D CB 0.263 41.087 40.800 0.040 0.000 1.198 230 D HN 0.546 nan 8.370 nan 0.000 0.446 231 N N 1.559 120.284 118.700 0.042 0.000 2.815 231 N HA -0.266 4.471 4.740 -0.005 0.000 0.248 231 N C -1.083 174.484 175.510 0.094 0.000 1.110 231 N CA 0.940 54.031 53.050 0.068 0.000 0.699 231 N CB -1.755 36.770 38.487 0.064 0.000 1.040 231 N HN 0.740 nan 8.380 nan 0.000 0.555 232 N N -1.437 117.302 118.700 0.066 0.000 2.758 232 N HA -0.248 4.489 4.740 -0.005 0.000 0.248 232 N C -1.052 174.609 175.510 0.251 0.000 1.076 232 N CA 0.927 54.074 53.050 0.162 0.000 0.696 232 N CB -0.562 38.087 38.487 0.270 0.000 0.979 232 N HN 0.466 nan 8.380 nan 0.000 0.550 233 R N 1.033 121.599 120.500 0.109 0.000 2.295 233 R HA 0.386 4.723 4.340 -0.005 0.000 0.324 233 R C -0.974 175.436 176.300 0.184 0.000 0.968 233 R CA -0.365 55.903 56.100 0.280 0.000 0.837 233 R CB 0.853 31.303 30.300 0.250 0.000 1.133 233 R HN 0.168 nan 8.270 nan 0.000 0.450 234 Y N 1.232 121.629 120.300 0.161 0.000 2.352 234 Y HA 0.242 4.790 4.550 -0.004 0.000 0.339 234 Y C 0.283 175.961 175.900 -0.371 0.000 0.992 234 Y CA -0.795 57.264 58.100 -0.069 0.000 1.100 234 Y CB 1.981 40.311 38.460 -0.216 0.000 1.192 234 Y HN 0.344 nan 8.280 nan 0.000 0.458 235 Q N 3.811 123.393 119.800 -0.363 0.000 2.333 235 Q HA 0.554 4.891 4.340 -0.005 0.000 0.265 235 Q C -1.344 174.480 176.000 -0.293 0.000 0.989 235 Q CA -0.988 54.345 55.803 -0.784 0.000 0.842 235 Q CB 1.658 29.988 28.738 -0.681 0.000 1.262 235 Q HN 0.705 nan 8.270 nan 0.000 0.451 236 V N 1.097 120.884 119.914 -0.213 0.000 2.472 236 V HA 0.694 4.811 4.120 -0.005 0.000 0.290 236 V C -0.802 175.262 176.094 -0.051 0.000 1.037 236 V CA -0.565 61.709 62.300 -0.043 0.000 0.908 236 V CB 1.425 33.285 31.823 0.062 0.000 0.985 236 V HN 0.744 nan 8.190 nan 0.000 0.454 237 K N 2.646 123.038 120.400 -0.013 0.000 2.480 237 K HA 0.882 5.199 4.320 -0.005 0.000 0.258 237 K C 0.179 176.771 176.600 -0.013 0.000 0.990 237 K CA -0.152 56.136 56.287 0.002 0.000 0.857 237 K CB 2.190 34.701 32.500 0.018 0.000 1.384 237 K HN 1.489 nan 8.250 nan 0.000 0.446 238 G N -0.066 108.718 108.800 -0.027 0.000 2.445 238 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.212 238 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.212 238 G C -0.997 173.705 174.900 -0.329 0.000 1.217 238 G CA -0.560 44.478 45.100 -0.104 0.000 1.002 238 G HN 1.249 nan 8.290 nan 0.000 0.574 239 c N -1.043 117.343 118.600 -0.357 0.000 3.311 239 c HA 0.942 5.509 4.570 -0.005 0.000 0.325 239 c C -0.321 173.567 174.090 -0.337 0.000 1.352 239 c CA -0.292 55.699 56.329 -0.564 0.000 1.308 239 c CB 0.813 42.750 42.510 -0.954 0.000 1.619 239 c HN 2.215 nan 8.230 nan 0.000 0.469 240 L N -0.821 120.208 121.223 -0.324 0.000 2.491 240 L HA 0.980 5.317 4.340 -0.005 0.000 0.254 240 L C -0.088 176.653 176.870 -0.215 0.000 1.048 240 L CA -0.747 53.931 54.840 -0.269 0.000 0.855 240 L CB 1.208 43.045 42.059 -0.371 0.000 1.466 240 L HN 1.215 nan 8.230 nan 0.000 0.409 241 A N 1.035 123.746 122.820 -0.181 0.000 2.498 241 A HA 0.283 4.600 4.320 -0.005 0.000 0.239 241 A C 0.444 177.924 177.584 -0.172 0.000 1.068 241 A CA -0.094 51.866 52.037 -0.128 0.000 0.766 241 A CB 0.080 19.031 19.000 -0.081 0.000 1.003 241 A HN 0.858 nan 8.150 nan 0.000 0.497 242 R N 1.389 121.801 120.500 -0.146 0.000 2.474 242 R HA -0.054 4.283 4.340 -0.005 0.000 0.290 242 R C -0.326 175.742 176.300 -0.387 0.000 0.918 242 R CA 0.788 56.731 56.100 -0.262 0.000 1.130 242 R CB 0.163 30.315 30.300 -0.246 0.000 0.881 242 R HN 0.722 nan 8.270 nan 0.000 0.416 243 Q N 3.625 123.165 119.800 -0.433 0.000 2.214 243 Q HA 0.126 4.463 4.340 -0.005 0.000 0.251 243 Q C -0.608 175.065 176.000 -0.544 0.000 0.936 243 Q CA -0.217 55.379 55.803 -0.346 0.000 0.894 243 Q CB 1.193 29.827 28.738 -0.172 0.000 1.252 243 Q HN 0.712 nan 8.270 nan 0.000 0.448 244 Y N -0.209 120.100 120.300 0.015 0.000 2.682 244 Y HA 0.246 4.793 4.550 -0.005 0.000 0.251 244 Y C -0.328 175.590 175.900 0.031 0.000 1.172 244 Y CA -0.224 57.888 58.100 0.019 0.000 1.186 244 Y CB 0.924 39.391 38.460 0.011 0.000 1.216 244 Y HN 0.374 nan 8.280 nan 0.000 0.540 245 K N -0.989 119.485 120.400 0.124 0.000 2.495 245 K HA 0.573 4.890 4.320 -0.005 0.000 0.268 245 K C -3.152 173.504 176.600 0.094 0.000 1.008 245 K CA -2.251 54.098 56.287 0.103 0.000 0.882 245 K CB 0.657 33.220 32.500 0.105 0.000 1.443 245 K HN -0.313 nan 8.250 nan 0.000 0.447 246 P HA 0.089 nan 4.420 nan 0.000 0.271 246 P C -1.232 176.165 177.300 0.161 0.000 1.216 246 P CA -0.233 62.934 63.100 0.112 0.000 0.771 246 P CB 0.233 31.992 31.700 0.098 0.000 0.864 247 F N 3.468 123.411 119.950 -0.013 0.000 2.423 247 F HA 0.420 4.943 4.527 -0.005 0.000 0.356 247 F C 0.911 176.674 175.800 -0.060 0.000 1.170 247 F CA -0.492 57.489 58.000 -0.032 0.000 1.163 247 F CB -0.337 38.627 39.000 -0.061 0.000 1.318 247 F HN 0.316 nan 8.300 nan 0.000 0.569 248 G N 6.638 115.206 108.800 -0.387 0.000 2.380 248 G HA2 0.352 4.309 3.960 -0.005 0.000 0.242 248 G HA3 0.352 4.309 3.960 -0.005 0.000 0.242 248 G C -0.948 173.492 174.900 -0.767 0.000 1.298 248 G CA -0.447 44.426 45.100 -0.378 0.000 0.878 248 G HN 0.654 nan 8.290 nan 0.000 0.542 249 L N 1.514 122.226 121.223 -0.850 0.000 2.381 249 L HA 0.410 4.747 4.340 -0.005 0.000 0.274 249 L C 0.212 176.462 176.870 -1.033 0.000 0.988 249 L CA -0.641 53.629 54.840 -0.949 0.000 0.824 249 L CB 2.369 43.773 42.059 -1.091 0.000 1.263 249 L HN 0.522 nan 8.230 nan 0.000 0.410 250 S N 3.300 118.542 115.700 -0.763 0.000 2.532 250 S HA 0.596 5.063 4.470 -0.005 0.000 0.318 250 S C -0.716 173.485 174.600 -0.665 0.000 1.083 250 S CA -0.491 57.382 58.200 -0.545 0.000 1.131 250 S CB -0.049 63.009 63.200 -0.237 0.000 0.973 250 S HN 0.258 nan 8.310 nan 0.000 0.468 251 F N 2.477 121.918 119.950 -0.848 0.000 2.399 251 F HA 0.673 5.197 4.527 -0.004 0.000 0.328 251 F C 0.766 176.070 175.800 -0.827 0.000 1.084 251 F CA -1.665 55.762 58.000 -0.956 0.000 1.053 251 F CB 1.192 39.314 39.000 -1.463 0.000 1.209 251 F HN 0.565 nan 8.300 nan 0.000 0.502 252 A N 2.215 124.903 122.820 -0.221 0.000 2.301 252 A HA 0.575 4.892 4.320 -0.005 0.000 0.298 252 A C -0.471 177.112 177.584 -0.002 0.000 1.185 252 A CA -0.612 51.335 52.037 -0.149 0.000 0.830 252 A CB 0.200 19.136 19.000 -0.107 0.000 1.112 252 A HN 0.544 nan 8.150 nan 0.000 0.508 253 V N 3.391 123.294 119.914 -0.019 0.000 2.673 253 V HA -0.025 4.092 4.120 -0.005 0.000 0.303 253 V C 1.005 177.133 176.094 0.057 0.000 1.046 253 V CA 0.464 62.779 62.300 0.026 0.000 1.126 253 V CB 0.805 32.401 31.823 -0.378 0.000 0.934 253 V HN 1.056 nan 8.190 nan 0.000 0.487 254 Q N 2.284 122.144 119.800 0.101 0.000 2.387 254 Q HA 0.122 4.459 4.340 -0.005 0.000 0.212 254 Q C 0.826 176.842 176.000 0.027 0.000 0.925 254 Q CA 0.315 56.135 55.803 0.028 0.000 0.901 254 Q CB 0.023 28.725 28.738 -0.060 0.000 1.020 254 Q HN 0.716 nan 8.270 nan 0.000 0.545 255 N N 1.870 120.597 118.700 0.046 0.000 2.527 255 N HA 0.038 4.775 4.740 -0.005 0.000 0.236 255 N C 0.539 176.101 175.510 0.087 0.000 0.999 255 N CA 0.234 53.320 53.050 0.061 0.000 0.935 255 N CB 1.113 39.640 38.487 0.066 0.000 1.132 255 N HN 0.106 nan 8.380 nan 0.000 0.511 256 T N -0.268 114.323 114.554 0.062 0.000 3.014 256 T HA -0.010 4.337 4.350 -0.005 0.000 0.263 256 T C 0.907 175.632 174.700 0.041 0.000 1.078 256 T CA 0.705 62.840 62.100 0.058 0.000 1.135 256 T CB 0.160 69.037 68.868 0.016 0.000 0.895 256 T HN 0.208 nan 8.240 nan 0.000 0.480 257 D N 2.201 122.617 120.400 0.026 0.000 2.117 257 D HA 0.084 4.721 4.640 -0.005 0.000 0.198 257 D C 2.458 178.792 176.300 0.057 0.000 0.982 257 D CA 1.446 55.454 54.000 0.013 0.000 0.828 257 D CB -0.615 40.205 40.800 0.033 0.000 0.967 257 D HN 0.551 nan 8.370 nan 0.000 0.464 258 A N 0.082 122.957 122.820 0.092 0.000 1.930 258 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 258 A C 2.179 179.847 177.584 0.139 0.000 1.175 258 A CA 1.063 53.163 52.037 0.105 0.000 0.627 258 A CB -0.949 18.116 19.000 0.108 0.000 0.815 258 A HN 0.286 nan 8.150 nan 0.000 0.443 259 Y N 0.627 120.945 120.300 0.029 0.000 2.145 259 Y HA -0.079 4.468 4.550 -0.005 0.000 0.286 259 Y C 2.673 178.586 175.900 0.022 0.000 1.145 259 Y CA 1.260 59.384 58.100 0.040 0.000 1.148 259 Y CB -0.544 37.950 38.460 0.057 0.000 0.981 259 Y HN 0.301 nan 8.280 nan 0.000 0.507 260 A N 0.332 123.182 122.820 0.050 0.000 1.902 260 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 260 A C 2.406 179.985 177.584 -0.008 0.000 1.181 260 A CA 1.905 53.907 52.037 -0.059 0.000 0.623 260 A CB -1.476 17.379 19.000 -0.241 0.000 0.818 260 A HN 0.587 nan 8.150 nan 0.000 0.443 261 A N -0.289 122.542 122.820 0.019 0.000 1.933 261 A HA 0.195 4.512 4.320 -0.005 0.000 0.218 261 A C 2.457 180.033 177.584 -0.012 0.000 1.175 261 A CA 1.972 54.022 52.037 0.023 0.000 0.628 261 A CB -0.851 18.175 19.000 0.044 0.000 0.814 261 A HN 1.000 nan 8.150 nan 0.000 0.444 262 A N -0.060 122.743 122.820 -0.029 0.000 1.929 262 A HA 0.031 4.348 4.320 -0.005 0.000 0.216 262 A C 2.001 179.529 177.584 -0.093 0.000 1.176 262 A CA 1.334 53.344 52.037 -0.045 0.000 0.628 262 A CB -0.422 18.557 19.000 -0.035 0.000 0.816 262 A HN 0.388 nan 8.150 nan 0.000 0.444 263 I N 0.157 120.622 120.570 -0.175 0.000 2.127 263 I HA -0.264 3.903 4.170 -0.005 0.000 0.241 263 I C 2.460 178.540 176.117 -0.061 0.000 1.075 263 I CA 1.480 62.687 61.300 -0.155 0.000 1.334 263 I CB -1.279 36.598 38.000 -0.205 0.000 1.040 263 I HN 0.297 nan 8.210 nan 0.000 0.405 264 I N 0.554 121.099 120.570 -0.041 0.000 2.118 264 I HA -0.376 3.791 4.170 -0.005 0.000 0.241 264 I C 2.750 178.820 176.117 -0.077 0.000 1.070 264 I CA 1.546 62.818 61.300 -0.047 0.000 1.327 264 I CB -0.410 37.562 38.000 -0.048 0.000 1.034 264 I HN 0.320 nan 8.210 nan 0.000 0.405 265 Q N 0.173 119.928 119.800 -0.075 0.000 2.077 265 Q HA -0.251 4.086 4.340 -0.005 0.000 0.206 265 Q C 2.373 178.376 176.000 0.006 0.000 0.989 265 Q CA 1.727 57.509 55.803 -0.035 0.000 0.853 265 Q CB -0.190 28.570 28.738 0.037 0.000 0.907 265 Q HN 0.485 nan 8.270 nan 0.000 0.418 266 R N 0.196 120.696 120.500 0.001 0.000 2.115 266 R HA -0.126 4.212 4.340 -0.005 0.000 0.230 266 R C 2.250 178.575 176.300 0.042 0.000 1.111 266 R CA 1.230 57.339 56.100 0.015 0.000 0.976 266 R CB -0.113 30.181 30.300 -0.009 0.000 0.870 266 R HN 0.387 nan 8.270 nan 0.000 0.445 267 Q N 0.611 120.439 119.800 0.046 0.000 2.083 267 Q HA -0.054 4.283 4.340 -0.005 0.000 0.198 267 Q C 2.272 178.281 176.000 0.015 0.000 0.969 267 Q CA 1.013 56.884 55.803 0.115 0.000 0.838 267 Q CB -0.075 28.748 28.738 0.141 0.000 0.900 267 Q HN 0.300 nan 8.270 nan 0.000 0.436 268 L N 0.507 121.706 121.223 -0.041 0.000 2.013 268 L HA -0.265 4.072 4.340 -0.005 0.000 0.212 268 L C 2.713 179.585 176.870 0.003 0.000 1.073 268 L CA 1.501 56.309 54.840 -0.052 0.000 0.753 268 L CB -0.499 41.518 42.059 -0.069 0.000 0.890 268 L HN 0.218 nan 8.230 nan 0.000 0.432 269 R N 0.917 121.438 120.500 0.035 0.000 2.080 269 R HA -0.257 4.080 4.340 -0.005 0.000 0.236 269 R C 2.389 178.720 176.300 0.051 0.000 1.137 269 R CA 2.176 58.305 56.100 0.049 0.000 0.943 269 R CB -0.154 30.177 30.300 0.052 0.000 0.846 269 R HN 0.135 nan 8.270 nan 0.000 0.431 270 K N 0.627 121.073 120.400 0.076 0.000 2.152 270 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 270 K C 1.828 178.503 176.600 0.125 0.000 1.048 270 K CA 1.385 57.739 56.287 0.112 0.000 0.933 270 K CB -0.190 32.412 32.500 0.171 0.000 0.721 270 K HN 0.280 nan 8.250 nan 0.000 0.447 271 L N -0.192 121.072 121.223 0.069 0.000 2.622 271 L HA 0.105 4.442 4.340 -0.005 0.000 0.233 271 L C 1.131 178.000 176.870 -0.001 0.000 1.156 271 L CA 0.566 55.400 54.840 -0.011 0.000 0.866 271 L CB -0.331 41.629 42.059 -0.165 0.000 0.980 271 L HN 0.643 nan 8.230 nan 0.000 0.448 272 G N 0.724 109.535 108.800 0.018 0.000 2.143 272 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.248 272 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.248 272 G C 0.190 175.097 174.900 0.011 0.000 0.991 272 G CA -0.137 44.973 45.100 0.016 0.000 0.689 272 G HN 0.316 nan 8.290 nan 0.000 0.522 273 I N 0.894 121.467 120.570 0.006 0.000 2.342 273 I HA 0.283 4.450 4.170 -0.005 0.000 0.291 273 I C 0.717 176.867 176.117 0.055 0.000 1.010 273 I CA -0.541 60.768 61.300 0.015 0.000 1.308 273 I CB 1.387 39.381 38.000 -0.011 0.000 1.400 273 I HN 0.249 nan 8.210 nan 0.000 0.488 274 E N 6.782 127.020 120.200 0.063 0.000 2.289 274 E HA 0.271 4.618 4.350 -0.005 0.000 0.278 274 E C -1.607 175.091 176.600 0.164 0.000 1.032 274 E CA -0.319 56.131 56.400 0.083 0.000 0.854 274 E CB 0.959 30.685 29.700 0.043 0.000 1.046 274 E HN 0.430 nan 8.360 nan 0.000 0.409 275 F N 4.192 124.138 119.950 -0.008 0.000 2.588 275 F HA 0.376 4.900 4.527 -0.005 0.000 0.314 275 F C -1.222 174.576 175.800 -0.004 0.000 1.134 275 F CA -0.583 57.413 58.000 -0.007 0.000 0.961 275 F CB 1.486 40.481 39.000 -0.008 0.000 1.239 275 F HN 0.513 nan 8.300 nan 0.000 0.448 276 N N 2.732 120.969 118.700 -0.772 0.000 2.307 276 N HA 0.287 5.024 4.740 -0.005 0.000 0.248 276 N C 0.170 175.239 175.510 -0.736 0.000 1.322 276 N CA -0.320 52.373 53.050 -0.595 0.000 0.861 276 N CB 1.403 39.727 38.487 -0.271 0.000 1.303 276 N HN 0.683 nan 8.380 nan 0.000 0.498 277 G N 0.526 108.486 108.800 -1.399 0.000 2.583 277 G HA2 0.406 4.363 3.960 -0.005 0.000 0.280 277 G HA3 0.406 4.363 3.960 -0.005 0.000 0.280 277 G C -0.319 174.398 174.900 -0.306 0.000 1.376 277 G CA -0.575 44.126 45.100 -0.666 0.000 1.043 277 G HN 0.096 nan 8.290 nan 0.000 0.538 278 K N -1.283 119.123 120.400 0.010 0.000 2.109 278 K HA 0.617 4.934 4.320 -0.005 0.000 0.243 278 K C -1.089 175.668 176.600 0.261 0.000 1.006 278 K CA -0.791 55.566 56.287 0.116 0.000 0.917 278 K CB 1.885 34.422 32.500 0.062 0.000 1.081 278 K HN 0.110 nan 8.250 nan 0.000 0.468 279 V N 2.678 122.704 119.914 0.187 0.000 2.370 279 V HA 0.284 4.401 4.120 -0.005 0.000 0.279 279 V C -0.376 175.778 176.094 0.101 0.000 1.029 279 V CA -0.698 61.691 62.300 0.149 0.000 0.870 279 V CB 0.558 32.451 31.823 0.117 0.000 0.984 279 V HN 0.515 nan 8.190 nan 0.000 0.451 280 L N 6.194 127.470 121.223 0.088 0.000 2.346 280 L HA 0.623 4.960 4.340 -0.005 0.000 0.276 280 L C -0.592 176.314 176.870 0.060 0.000 1.006 280 L CA -0.585 54.296 54.840 0.068 0.000 0.817 280 L CB 2.014 44.111 42.059 0.063 0.000 1.272 280 L HN 0.454 nan 8.230 nan 0.000 0.421 281 L N 4.271 125.527 121.223 0.054 0.000 2.556 281 L HA 0.295 4.632 4.340 -0.005 0.000 0.243 281 L C -1.577 175.321 176.870 0.046 0.000 1.331 281 L CA -1.038 53.834 54.840 0.053 0.000 0.927 281 L CB 0.858 42.948 42.059 0.052 0.000 1.219 281 L HN 0.449 nan 8.230 nan 0.000 0.490 282 P HA -0.093 nan 4.420 nan 0.000 0.233 282 P C 0.276 177.599 177.300 0.038 0.000 1.167 282 P CA 0.503 63.626 63.100 0.038 0.000 0.770 282 P CB 0.365 32.086 31.700 0.036 0.000 0.837 283 Q N -1.120 118.706 119.800 0.043 0.000 2.460 283 Q HA -0.167 4.170 4.340 -0.005 0.000 0.248 283 Q C -0.012 176.015 176.000 0.045 0.000 0.847 283 Q CA 1.328 57.157 55.803 0.044 0.000 1.214 283 Q CB -2.484 26.276 28.738 0.038 0.000 1.523 283 Q HN 0.593 nan 8.270 nan 0.000 0.602 284 K N -1.217 119.210 120.400 0.044 0.000 2.466 284 K HA 0.765 5.082 4.320 -0.005 0.000 0.260 284 K C -2.973 173.655 176.600 0.047 0.000 1.011 284 K CA -2.362 53.954 56.287 0.048 0.000 0.871 284 K CB 1.695 34.220 32.500 0.041 0.000 1.404 284 K HN -0.330 nan 8.250 nan 0.000 0.450 285 P HA -0.037 nan 4.420 nan 0.000 0.265 285 P C -0.987 176.335 177.300 0.037 0.000 1.187 285 P CA 0.122 63.252 63.100 0.051 0.000 0.766 285 P CB 0.382 32.123 31.700 0.069 0.000 0.820 286 Q N 2.060 121.876 119.800 0.027 0.000 2.316 286 Q HA 0.365 4.702 4.340 -0.005 0.000 0.264 286 Q C -0.363 175.646 176.000 0.015 0.000 0.987 286 Q CA -0.671 55.144 55.803 0.020 0.000 0.852 286 Q CB 1.871 30.617 28.738 0.014 0.000 1.287 286 Q HN 0.396 nan 8.270 nan 0.000 0.448 287 Q N 0.089 119.898 119.800 0.015 0.000 2.214 287 Q HA 0.822 5.159 4.340 -0.005 0.000 0.251 287 Q C -0.065 175.938 176.000 0.005 0.000 0.936 287 Q CA -0.178 55.632 55.803 0.011 0.000 0.894 287 Q CB 2.016 30.762 28.738 0.014 0.000 1.252 287 Q HN 0.845 nan 8.270 nan 0.000 0.448 288 G N 0.032 108.832 108.800 0.000 0.000 2.489 288 G HA2 0.362 4.319 3.960 -0.005 0.000 0.305 288 G HA3 0.362 4.319 3.960 -0.005 0.000 0.305 288 G C -1.768 173.128 174.900 -0.006 0.000 1.311 288 G CA -0.920 44.178 45.100 -0.003 0.000 0.813 288 G HN 0.606 nan 8.290 nan 0.000 0.480 289 Q N -0.446 119.349 119.800 -0.009 0.000 2.261 289 Q HA 0.643 4.980 4.340 -0.005 0.000 0.252 289 Q C -0.550 175.439 176.000 -0.018 0.000 0.915 289 Q CA -0.741 55.055 55.803 -0.011 0.000 0.915 289 Q CB 2.134 30.867 28.738 -0.010 0.000 1.204 289 Q HN 0.535 nan 8.270 nan 0.000 0.421 290 L N 4.322 125.534 121.223 -0.019 0.000 2.418 290 L HA 0.090 4.427 4.340 -0.005 0.000 0.274 290 L C -0.286 176.567 176.870 -0.028 0.000 1.135 290 L CA 0.534 55.359 54.840 -0.026 0.000 0.870 290 L CB 0.314 42.360 42.059 -0.023 0.000 1.154 290 L HN 0.956 nan 8.230 nan 0.000 0.462 291 L N 5.062 126.264 121.223 -0.036 0.000 2.470 291 L HA 0.551 4.888 4.340 -0.005 0.000 0.219 291 L C 0.407 177.255 176.870 -0.037 0.000 1.071 291 L CA 0.404 55.223 54.840 -0.035 0.000 0.850 291 L CB -0.001 42.034 42.059 -0.041 0.000 1.040 291 L HN 0.803 nan 8.230 nan 0.000 0.475 292 A N 0.427 123.222 122.820 -0.041 0.000 2.580 292 A HA 0.472 4.789 4.320 -0.005 0.000 0.301 292 A C -1.325 176.235 177.584 -0.039 0.000 1.054 292 A CA -0.584 51.430 52.037 -0.038 0.000 0.751 292 A CB 1.059 20.034 19.000 -0.041 0.000 1.275 292 A HN -0.036 nan 8.150 nan 0.000 0.403 293 K N 1.592 121.975 120.400 -0.028 0.000 2.471 293 K HA 0.564 4.881 4.320 -0.005 0.000 0.252 293 K C -1.156 175.444 176.600 -0.001 0.000 0.938 293 K CA -0.540 55.732 56.287 -0.025 0.000 0.796 293 K CB 1.298 33.774 32.500 -0.040 0.000 1.161 293 K HN 1.022 nan 8.250 nan 0.000 0.425 294 H N 4.253 123.288 119.070 -0.058 0.000 2.489 294 H HA 0.421 4.974 4.556 -0.005 0.000 0.322 294 H C -1.273 174.039 175.328 -0.027 0.000 1.091 294 H CA -0.388 55.638 56.048 -0.036 0.000 1.291 294 H CB 0.751 30.494 29.762 -0.031 0.000 1.436 294 H HN 0.403 nan 8.280 nan 0.000 0.480 295 L N 4.450 125.310 121.223 -0.606 0.000 2.329 295 L HA 0.334 4.671 4.340 -0.005 0.000 0.279 295 L C 0.371 177.006 176.870 -0.392 0.000 1.014 295 L CA -0.932 53.702 54.840 -0.343 0.000 0.814 295 L CB 1.912 43.840 42.059 -0.219 0.000 1.257 295 L HN 0.820 nan 8.230 nan 0.000 0.424 296 S N 2.169 117.823 115.700 -0.078 0.000 2.606 296 S HA 0.266 4.733 4.470 -0.005 0.000 0.257 296 S C 0.073 174.681 174.600 0.013 0.000 1.327 296 S CA -0.697 57.542 58.200 0.065 0.000 0.984 296 S CB 0.578 63.922 63.200 0.240 0.000 0.941 296 S HN 0.490 nan 8.310 nan 0.000 0.576 297 K N 1.670 122.113 120.400 0.071 0.000 2.380 297 K HA 0.217 4.534 4.320 -0.005 0.000 0.267 297 K C -2.207 174.443 176.600 0.084 0.000 0.990 297 K CA -1.163 55.162 56.287 0.063 0.000 0.946 297 K CB -0.230 32.319 32.500 0.081 0.000 0.937 297 K HN 0.528 nan 8.250 nan 0.000 0.491 298 P HA -0.008 nan 4.420 nan 0.000 0.276 298 P C 0.654 178.041 177.300 0.144 0.000 1.261 298 P CA -0.440 62.706 63.100 0.076 0.000 0.800 298 P CB 0.556 32.284 31.700 0.048 0.000 1.066 299 L N 2.257 123.597 121.223 0.195 0.000 2.021 299 L HA -0.159 4.178 4.340 -0.005 0.000 0.215 299 L C -0.939 176.023 176.870 0.153 0.000 1.074 299 L CA 2.936 57.908 54.840 0.220 0.000 0.760 299 L CB -2.369 39.826 42.059 0.227 0.000 0.889 299 L HN 0.358 nan 8.230 nan 0.000 0.433 300 P HA -0.100 nan 4.420 nan 0.000 0.218 300 P C 0.970 178.325 177.300 0.091 0.000 1.149 300 P CA 1.396 64.556 63.100 0.100 0.000 0.817 300 P CB -0.098 31.650 31.700 0.080 0.000 0.785 301 D N -0.608 119.847 120.400 0.091 0.000 2.097 301 D HA -0.078 4.559 4.640 -0.005 0.000 0.197 301 D C 2.095 178.456 176.300 0.102 0.000 0.984 301 D CA 1.012 55.062 54.000 0.084 0.000 0.826 301 D CB -0.631 40.218 40.800 0.081 0.000 0.973 301 D HN 0.167 nan 8.370 nan 0.000 0.460 302 L N 0.483 121.790 121.223 0.141 0.000 2.017 302 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 302 L C 2.661 179.608 176.870 0.128 0.000 1.073 302 L CA 0.775 55.714 54.840 0.165 0.000 0.745 302 L CB -0.438 41.777 42.059 0.260 0.000 0.894 302 L HN 0.023 nan 8.230 nan 0.000 0.432 303 L N -0.143 121.151 121.223 0.117 0.000 2.046 303 L HA -0.245 4.092 4.340 -0.005 0.000 0.208 303 L C 2.720 179.618 176.870 0.046 0.000 1.077 303 L CA 1.427 56.315 54.840 0.081 0.000 0.747 303 L CB -0.528 41.580 42.059 0.083 0.000 0.896 303 L HN 0.276 nan 8.230 nan 0.000 0.432 304 K N 0.850 121.282 120.400 0.054 0.000 2.032 304 K HA -0.259 4.058 4.320 -0.005 0.000 0.209 304 K C 2.270 178.885 176.600 0.025 0.000 1.048 304 K CA 1.705 58.013 56.287 0.036 0.000 0.927 304 K CB -0.056 32.471 32.500 0.046 0.000 0.712 304 K HN 0.092 nan 8.250 nan 0.000 0.441 305 K N 0.574 120.999 120.400 0.040 0.000 2.057 305 K HA -0.153 4.164 4.320 -0.005 0.000 0.206 305 K C 2.268 178.880 176.600 0.020 0.000 1.050 305 K CA 1.524 57.831 56.287 0.033 0.000 0.935 305 K CB -0.142 32.387 32.500 0.049 0.000 0.715 305 K HN 0.272 nan 8.250 nan 0.000 0.439 306 M N 0.165 119.782 119.600 0.028 0.000 2.117 306 M HA -0.185 4.292 4.480 -0.005 0.000 0.262 306 M C 1.755 178.036 176.300 -0.032 0.000 1.065 306 M CA 1.485 56.793 55.300 0.014 0.000 1.114 306 M CB 0.055 32.678 32.600 0.038 0.000 1.361 306 M HN 0.174 nan 8.290 nan 0.000 0.408 307 M N -0.078 119.487 119.600 -0.059 0.000 2.236 307 M HA -0.077 4.400 4.480 -0.005 0.000 0.266 307 M C 1.961 178.197 176.300 -0.106 0.000 1.070 307 M CA 1.226 56.443 55.300 -0.138 0.000 1.137 307 M CB -0.906 31.555 32.600 -0.232 0.000 1.378 307 M HN 0.218 nan 8.290 nan 0.000 0.426 308 K N 0.569 120.938 120.400 -0.051 0.000 2.062 308 K HA -0.036 4.282 4.320 -0.005 0.000 0.205 308 K C 1.732 178.320 176.600 -0.021 0.000 1.051 308 K CA 0.929 57.202 56.287 -0.023 0.000 0.941 308 K CB 0.000 32.501 32.500 0.001 0.000 0.719 308 K HN 0.301 nan 8.250 nan 0.000 0.440 309 K N 0.058 120.447 120.400 -0.018 0.000 2.353 309 K HA 0.081 4.398 4.320 -0.005 0.000 0.195 309 K C 0.267 176.851 176.600 -0.026 0.000 1.031 309 K CA -0.004 56.273 56.287 -0.016 0.000 1.079 309 K CB 0.683 33.180 32.500 -0.005 0.000 0.857 309 K HN -0.075 nan 8.250 nan 0.000 0.535 310 S N 2.552 118.231 115.700 -0.035 0.000 3.766 310 S HA -0.129 4.338 4.470 -0.005 0.000 0.416 310 S C -0.530 174.054 174.600 -0.027 0.000 0.902 310 S CA 0.250 58.425 58.200 -0.043 0.000 1.283 310 S CB -1.192 61.975 63.200 -0.056 0.000 0.891 310 S HN 0.433 nan 8.310 nan 0.000 0.556 311 D N 1.379 121.775 120.400 -0.007 0.000 2.325 311 D HA 0.244 4.881 4.640 -0.005 0.000 0.251 311 D C 1.317 177.627 176.300 0.016 0.000 1.196 311 D CA -0.414 53.592 54.000 0.011 0.000 0.866 311 D CB 0.472 41.290 40.800 0.030 0.000 1.101 311 D HN 0.415 nan 8.370 nan 0.000 0.476 312 N N 2.979 121.684 118.700 0.008 0.000 2.142 312 N HA -0.157 4.580 4.740 -0.005 0.000 0.186 312 N C 1.358 176.908 175.510 0.065 0.000 1.023 312 N CA 1.099 54.152 53.050 0.006 0.000 0.852 312 N CB 0.072 38.535 38.487 -0.041 0.000 0.998 312 N HN 0.498 nan 8.380 nan 0.000 0.424 313 Q N 0.594 120.438 119.800 0.074 0.000 2.172 313 Q HA 0.157 4.494 4.340 -0.005 0.000 0.200 313 Q C 2.119 178.187 176.000 0.115 0.000 0.964 313 Q CA 0.531 56.400 55.803 0.110 0.000 0.855 313 Q CB -0.110 28.676 28.738 0.080 0.000 0.918 313 Q HN 0.414 nan 8.270 nan 0.000 0.444 314 I N -0.041 120.588 120.570 0.097 0.000 2.252 314 I HA -0.271 3.896 4.170 -0.005 0.000 0.245 314 I C 2.122 178.339 176.117 0.167 0.000 1.102 314 I CA 0.910 62.287 61.300 0.129 0.000 1.385 314 I CB -0.450 37.620 38.000 0.118 0.000 1.064 314 I HN 0.183 nan 8.210 nan 0.000 0.414 315 A N 0.810 123.706 122.820 0.126 0.000 1.873 315 A HA -0.270 4.047 4.320 -0.005 0.000 0.218 315 A C 1.973 179.660 177.584 0.171 0.000 1.193 315 A CA 2.299 54.412 52.037 0.127 0.000 0.629 315 A CB -0.687 18.350 19.000 0.062 0.000 0.826 315 A HN 0.365 nan 8.150 nan 0.000 0.447 316 D N -0.425 120.082 120.400 0.179 0.000 2.178 316 D HA -0.040 4.597 4.640 -0.005 0.000 0.202 316 D C 2.281 178.676 176.300 0.159 0.000 0.974 316 D CA 1.281 55.402 54.000 0.200 0.000 0.841 316 D CB -0.267 40.759 40.800 0.376 0.000 0.953 316 D HN 0.384 nan 8.370 nan 0.000 0.478 317 S N 0.642 116.477 115.700 0.224 0.000 2.348 317 S HA -0.078 4.389 4.470 -0.005 0.000 0.221 317 S C 2.208 177.104 174.600 0.494 0.000 1.033 317 S CA 0.577 58.990 58.200 0.356 0.000 1.010 317 S CB -0.260 63.085 63.200 0.242 0.000 0.891 317 S HN 0.246 nan 8.310 nan 0.000 0.442 318 L N -0.010 121.474 121.223 0.435 0.000 2.083 318 L HA -0.127 4.210 4.340 -0.005 0.000 0.209 318 L C 2.255 179.237 176.870 0.187 0.000 1.083 318 L CA 1.269 56.292 54.840 0.306 0.000 0.752 318 L CB -0.489 41.707 42.059 0.228 0.000 0.899 318 L HN 0.276 nan 8.230 nan 0.000 0.433 319 F N 0.936 120.896 119.950 0.018 0.000 2.102 319 F HA -0.206 4.317 4.527 -0.006 0.000 0.298 319 F C 2.687 178.410 175.800 -0.128 0.000 1.105 319 F CA 1.615 59.578 58.000 -0.061 0.000 1.239 319 F CB -0.142 38.815 39.000 -0.073 0.000 0.991 319 F HN -0.120 nan 8.300 nan 0.000 0.474 320 R N -0.145 120.282 120.500 -0.122 0.000 2.119 320 R HA 0.071 4.408 4.340 -0.005 0.000 0.222 320 R C 2.416 178.770 176.300 0.091 0.000 1.088 320 R CA 0.788 56.714 56.100 -0.290 0.000 0.984 320 R CB -0.715 29.059 30.300 -0.876 0.000 0.884 320 R HN 0.359 nan 8.270 nan 0.000 0.447 321 A N 1.174 124.170 122.820 0.294 0.000 1.883 321 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 321 A C 2.351 179.970 177.584 0.059 0.000 1.186 321 A CA 1.526 53.739 52.037 0.294 0.000 0.624 321 A CB -0.723 18.343 19.000 0.110 0.000 0.822 321 A HN 0.087 nan 8.150 nan 0.000 0.444 322 V N -0.132 119.723 119.914 -0.098 0.000 2.250 322 V HA -0.348 3.769 4.120 -0.005 0.000 0.250 322 V C 3.066 179.088 176.094 -0.121 0.000 1.060 322 V CA 2.351 64.547 62.300 -0.173 0.000 1.030 322 V CB -1.300 30.387 31.823 -0.227 0.000 0.643 322 V HN 0.658 nan 8.190 nan 0.000 0.445 323 A N -0.926 121.827 122.820 -0.113 0.000 1.902 323 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 323 A C 2.097 179.783 177.584 0.171 0.000 1.181 323 A CA 1.956 53.999 52.037 0.009 0.000 0.623 323 A CB -0.705 18.291 19.000 -0.006 0.000 0.818 323 A HN 0.538 nan 8.150 nan 0.000 0.443 324 F N 1.484 121.488 119.950 0.091 0.000 2.095 324 F HA -0.233 4.291 4.527 -0.006 0.000 0.298 324 F C 1.835 177.697 175.800 0.104 0.000 1.104 324 F CA 2.349 60.435 58.000 0.142 0.000 1.232 324 F CB -0.533 38.588 39.000 0.202 0.000 0.987 324 F HN 0.299 nan 8.300 nan 0.000 0.475 325 N N -1.838 116.908 118.700 0.078 0.000 2.331 325 N HA -0.164 4.573 4.740 -0.005 0.000 0.180 325 N C 1.558 177.023 175.510 -0.076 0.000 1.019 325 N CA 1.004 54.033 53.050 -0.034 0.000 0.881 325 N CB -0.397 38.135 38.487 0.075 0.000 0.972 325 N HN 0.374 nan 8.380 nan 0.000 0.435 326 Y N -0.625 119.528 120.300 -0.246 0.000 2.286 326 Y HA -0.042 4.504 4.550 -0.005 0.000 0.293 326 Y C 0.832 176.495 175.900 -0.396 0.000 1.124 326 Y CA 1.240 59.115 58.100 -0.374 0.000 1.178 326 Y CB 0.063 38.172 38.460 -0.585 0.000 1.010 326 Y HN 0.077 nan 8.280 nan 0.000 0.536 327 Y N -0.007 120.239 120.300 -0.091 0.000 2.442 327 Y HA 0.233 4.780 4.550 -0.004 0.000 0.250 327 Y C 0.436 176.211 175.900 -0.209 0.000 1.113 327 Y CA -0.493 57.510 58.100 -0.163 0.000 1.273 327 Y CB 0.218 38.639 38.460 -0.064 0.000 1.138 327 Y HN -0.194 nan 8.280 nan 0.000 0.522 328 K N 1.444 121.736 120.400 -0.180 0.000 3.150 328 K HA -0.227 4.090 4.320 -0.005 0.000 0.267 328 K C -0.353 176.078 176.600 -0.281 0.000 1.028 328 K CA 0.808 56.877 56.287 -0.362 0.000 0.753 328 K CB -1.866 30.501 32.500 -0.222 0.000 1.288 328 K HN 0.705 nan 8.250 nan 0.000 0.473 329 R N -2.595 117.774 120.500 -0.217 0.000 2.716 329 R HA 0.521 4.858 4.340 -0.005 0.000 0.271 329 R C -3.155 173.299 176.300 0.256 0.000 1.028 329 R CA -2.063 54.042 56.100 0.010 0.000 0.883 329 R CB 1.003 31.317 30.300 0.022 0.000 1.250 329 R HN -0.305 nan 8.270 nan 0.000 0.465 330 P HA -0.001 nan 4.420 nan 0.000 0.263 330 P C -0.951 176.528 177.300 0.298 0.000 1.175 330 P CA 0.331 63.658 63.100 0.379 0.000 0.761 330 P CB 0.613 32.445 31.700 0.221 0.000 0.794 331 A N 2.792 125.812 122.820 0.333 0.000 2.288 331 A HA 0.571 4.888 4.320 -0.005 0.000 0.320 331 A C 0.447 178.035 177.584 0.007 0.000 1.217 331 A CA -0.279 51.853 52.037 0.159 0.000 0.840 331 A CB 0.423 19.517 19.000 0.158 0.000 1.179 331 A HN 0.531 nan 8.150 nan 0.000 0.504 332 S N 1.375 117.067 115.700 -0.013 0.000 2.730 332 S HA 0.611 5.078 4.470 -0.005 0.000 0.284 332 S C 0.519 175.092 174.600 -0.045 0.000 1.153 332 S CA -0.383 57.813 58.200 -0.006 0.000 0.995 332 S CB 0.190 63.422 63.200 0.053 0.000 1.058 332 S HN 0.436 nan 8.310 nan 0.000 0.552 333 F N 0.655 120.597 119.950 -0.013 0.000 2.171 333 F HA -0.041 4.483 4.527 -0.004 0.000 0.300 333 F C 2.932 178.797 175.800 0.109 0.000 1.090 333 F CA 1.646 59.715 58.000 0.115 0.000 1.293 333 F CB -0.442 38.600 39.000 0.071 0.000 1.013 333 F HN 0.692 nan 8.300 nan 0.000 0.486 334 Q N 0.378 120.304 119.800 0.210 0.000 2.096 334 Q HA -0.227 4.110 4.340 -0.005 0.000 0.204 334 Q C 2.252 178.260 176.000 0.013 0.000 0.982 334 Q CA 1.639 57.503 55.803 0.101 0.000 0.850 334 Q CB -0.309 28.463 28.738 0.057 0.000 0.901 334 Q HN 0.438 nan 8.270 nan 0.000 0.422 335 L N -0.663 120.542 121.223 -0.029 0.000 2.093 335 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 335 L C 2.387 179.187 176.870 -0.117 0.000 1.085 335 L CA 1.014 55.826 54.840 -0.047 0.000 0.755 335 L CB -0.613 41.439 42.059 -0.012 0.000 0.904 335 L HN 0.345 nan 8.230 nan 0.000 0.435 336 G N -0.894 107.680 108.800 -0.378 0.000 2.446 336 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.217 336 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.217 336 G C 1.564 175.875 174.900 -0.982 0.000 1.168 336 G CA 1.328 45.773 45.100 -1.093 0.000 0.771 336 G HN 0.266 nan 8.290 nan 0.000 0.551 337 T N 1.353 115.733 114.554 -0.289 0.000 2.665 337 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 337 T C 2.435 177.080 174.700 -0.090 0.000 1.035 337 T CA 1.227 63.360 62.100 0.055 0.000 1.151 337 T CB -0.264 68.698 68.868 0.156 0.000 0.862 337 T HN 0.154 nan 8.240 nan 0.000 0.438 338 L N 0.496 121.688 121.223 -0.051 0.000 2.046 338 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 338 L C 3.002 179.896 176.870 0.040 0.000 1.077 338 L CA 1.287 56.135 54.840 0.014 0.000 0.747 338 L CB -0.622 41.478 42.059 0.069 0.000 0.896 338 L HN 0.245 nan 8.230 nan 0.000 0.432 339 A N -0.472 122.370 122.820 0.036 0.000 1.877 339 A HA -0.146 4.171 4.320 -0.005 0.000 0.216 339 A C 2.314 179.637 177.584 -0.436 0.000 1.186 339 A CA 1.745 53.625 52.037 -0.262 0.000 0.620 339 A CB -0.865 17.909 19.000 -0.376 0.000 0.822 339 A HN 0.181 nan 8.150 nan 0.000 0.443 340 V N 0.114 119.817 119.914 -0.351 0.000 2.407 340 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 340 V C 2.454 178.365 176.094 -0.304 0.000 1.055 340 V CA 2.412 64.550 62.300 -0.270 0.000 1.049 340 V CB -0.687 31.092 31.823 -0.074 0.000 0.662 340 V HN 0.547 nan 8.190 nan 0.000 0.455 341 K N 0.005 120.168 120.400 -0.396 0.000 2.057 341 K HA -0.143 4.174 4.320 -0.005 0.000 0.206 341 K C 2.516 179.000 176.600 -0.194 0.000 1.050 341 K CA 1.600 57.561 56.287 -0.543 0.000 0.935 341 K CB -0.372 31.778 32.500 -0.583 0.000 0.715 341 K HN 0.433 nan 8.250 nan 0.000 0.439 342 S N 0.911 116.530 115.700 -0.135 0.000 2.368 342 S HA -0.095 4.372 4.470 -0.005 0.000 0.224 342 S C 1.962 176.522 174.600 -0.067 0.000 1.029 342 S CA 0.898 59.083 58.200 -0.024 0.000 0.988 342 S CB -0.190 63.067 63.200 0.096 0.000 0.838 342 S HN 0.193 nan 8.310 nan 0.000 0.462 343 I N 1.262 121.684 120.570 -0.247 0.000 2.202 343 I HA -0.132 4.035 4.170 -0.005 0.000 0.242 343 I C 2.229 178.285 176.117 -0.101 0.000 1.091 343 I CA 1.119 62.279 61.300 -0.234 0.000 1.368 343 I CB -0.278 37.471 38.000 -0.418 0.000 1.058 343 I HN 0.311 nan 8.210 nan 0.000 0.410 344 L N -0.175 121.014 121.223 -0.057 0.000 2.156 344 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 344 L C 2.585 179.472 176.870 0.028 0.000 1.095 344 L CA 1.141 55.981 54.840 -0.001 0.000 0.770 344 L CB -0.616 41.552 42.059 0.181 0.000 0.914 344 L HN 0.360 nan 8.230 nan 0.000 0.439 345 Q N 0.649 120.518 119.800 0.116 0.000 2.124 345 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 345 Q C 2.111 178.130 176.000 0.032 0.000 0.977 345 Q CA 1.459 57.323 55.803 0.102 0.000 0.850 345 Q CB 0.148 28.965 28.738 0.132 0.000 0.901 345 Q HN 0.395 nan 8.270 nan 0.000 0.429 346 K N -0.258 120.156 120.400 0.023 0.000 2.209 346 K HA -0.132 4.185 4.320 -0.005 0.000 0.204 346 K C 1.599 178.203 176.600 0.007 0.000 1.048 346 K CA 0.797 57.098 56.287 0.023 0.000 0.940 346 K CB 0.192 32.713 32.500 0.036 0.000 0.729 346 K HN 0.172 nan 8.250 nan 0.000 0.451 347 Q N -0.776 118.996 119.800 -0.046 0.000 2.320 347 Q HA 0.084 4.421 4.340 -0.005 0.000 0.201 347 Q C 0.915 176.871 176.000 -0.073 0.000 0.910 347 Q CA 0.590 56.348 55.803 -0.075 0.000 0.946 347 Q CB 1.297 29.832 28.738 -0.337 0.000 1.062 347 Q HN 0.527 nan 8.270 nan 0.000 0.503 348 G N 0.462 109.234 108.800 -0.046 0.000 2.176 348 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.232 348 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.232 348 G C 0.151 175.009 174.900 -0.070 0.000 0.986 348 G CA -0.352 44.732 45.100 -0.027 0.000 0.643 348 G HN 0.238 nan 8.290 nan 0.000 0.522 349 I N 1.699 122.188 120.570 -0.134 0.000 2.588 349 I HA 0.360 4.527 4.170 -0.005 0.000 0.283 349 I C 0.631 176.578 176.117 -0.283 0.000 1.119 349 I CA -0.290 60.863 61.300 -0.245 0.000 1.419 349 I CB 0.575 38.368 38.000 -0.345 0.000 1.394 349 I HN 0.063 nan 8.210 nan 0.000 0.562 350 R N 6.039 126.340 120.500 -0.332 0.000 2.387 350 R HA 0.324 4.661 4.340 -0.005 0.000 0.314 350 R C -0.029 176.043 176.300 -0.379 0.000 0.958 350 R CA -0.457 55.511 56.100 -0.221 0.000 0.846 350 R CB 0.935 31.185 30.300 -0.083 0.000 1.147 350 R HN 0.439 nan 8.270 nan 0.000 0.447 351 F N 0.420 120.362 119.950 -0.013 0.000 2.714 351 F HA 0.125 4.650 4.527 -0.005 0.000 0.294 351 F C 1.962 177.797 175.800 0.059 0.000 1.120 351 F CA 0.623 58.617 58.000 -0.010 0.000 1.398 351 F CB 0.095 39.049 39.000 -0.077 0.000 1.120 351 F HN 0.893 nan 8.300 nan 0.000 0.589 352 G N 1.656 110.575 108.800 0.199 0.000 2.672 352 G HA2 -0.440 3.517 3.960 -0.005 0.000 0.324 352 G HA3 -0.440 3.517 3.960 -0.005 0.000 0.324 352 G C 0.552 175.573 174.900 0.201 0.000 1.286 352 G CA 0.979 46.191 45.100 0.186 0.000 1.004 352 G HN 0.444 nan 8.290 nan 0.000 0.548 353 N N 1.037 119.897 118.700 0.268 0.000 2.295 353 N HA 0.419 5.156 4.740 -0.005 0.000 0.221 353 N C 0.306 175.760 175.510 -0.092 0.000 1.129 353 N CA 0.364 53.508 53.050 0.155 0.000 0.836 353 N CB 0.627 39.245 38.487 0.219 0.000 1.040 353 N HN 0.421 nan 8.380 nan 0.000 0.494 354 S N 0.917 116.583 115.700 -0.056 0.000 2.559 354 S HA 0.027 4.494 4.470 -0.005 0.000 0.282 354 S C 0.181 174.645 174.600 -0.226 0.000 1.336 354 S CA 0.203 58.241 58.200 -0.270 0.000 1.037 354 S CB 0.556 63.823 63.200 0.113 0.000 0.853 354 S HN 0.167 nan 8.310 nan 0.000 0.523 355 I N 3.331 123.750 120.570 -0.251 0.000 2.382 355 I HA 0.306 4.473 4.170 -0.005 0.000 0.285 355 I C -0.920 175.171 176.117 -0.043 0.000 1.007 355 I CA -0.479 60.746 61.300 -0.125 0.000 1.142 355 I CB 1.065 38.995 38.000 -0.117 0.000 1.289 355 I HN 0.350 nan 8.210 nan 0.000 0.453 356 L N 5.849 127.061 121.223 -0.018 0.000 2.301 356 L HA 0.471 4.808 4.340 -0.005 0.000 0.278 356 L C 1.033 177.959 176.870 0.094 0.000 1.022 356 L CA 0.134 54.998 54.840 0.040 0.000 0.854 356 L CB 1.459 43.521 42.059 0.004 0.000 1.226 356 L HN 0.701 nan 8.230 nan 0.000 0.429 357 A N 2.027 124.896 122.820 0.081 0.000 2.267 357 A HA 0.345 4.662 4.320 -0.005 0.000 0.213 357 A C 0.125 177.782 177.584 0.120 0.000 1.192 357 A CA 0.569 52.676 52.037 0.117 0.000 0.851 357 A CB -0.358 18.690 19.000 0.079 0.000 0.881 357 A HN 0.665 nan 8.150 nan 0.000 0.494 358 D N -4.808 115.523 120.400 -0.116 0.000 2.692 358 D HA 0.396 5.033 4.640 -0.005 0.000 0.290 358 D C 0.673 176.313 176.300 -1.101 0.000 1.281 358 D CA 0.165 53.873 54.000 -0.487 0.000 0.804 358 D CB 0.481 41.376 40.800 0.159 0.000 1.331 358 D HN -0.096 nan 8.370 nan 0.000 0.432 359 G N -1.225 106.832 108.800 -1.239 0.000 2.662 359 G HA2 0.045 4.002 3.960 -0.005 0.000 0.212 359 G HA3 0.045 4.002 3.960 -0.005 0.000 0.212 359 G C 0.969 175.773 174.900 -0.160 0.000 1.141 359 G CA 0.708 45.425 45.100 -0.640 0.000 0.797 359 G HN 0.544 nan 8.290 nan 0.000 0.531 360 S N -0.922 114.728 115.700 -0.083 0.000 2.503 360 S HA 0.364 4.831 4.470 -0.005 0.000 0.217 360 S C 1.832 176.382 174.600 -0.084 0.000 0.999 360 S CA 1.008 59.180 58.200 -0.046 0.000 0.914 360 S CB 0.192 63.376 63.200 -0.026 0.000 0.782 360 S HN 1.371 nan 8.310 nan 0.000 0.520 361 G N 1.304 110.060 108.800 -0.074 0.000 2.143 361 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.249 361 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.249 361 G C 0.503 175.318 174.900 -0.142 0.000 0.981 361 G CA 0.441 45.489 45.100 -0.086 0.000 0.665 361 G HN 0.492 nan 8.290 nan 0.000 0.528 362 L N 0.596 121.691 121.223 -0.214 0.000 2.156 362 L HA 0.151 4.488 4.340 -0.005 0.000 0.208 362 L C 2.103 178.785 176.870 -0.314 0.000 1.095 362 L CA 0.996 55.580 54.840 -0.427 0.000 0.770 362 L CB -0.258 41.222 42.059 -0.965 0.000 0.914 362 L HN 0.393 nan 8.230 nan 0.000 0.439 363 S N 0.050 115.723 115.700 -0.046 0.000 2.549 363 S HA 0.001 4.469 4.470 -0.005 0.000 0.286 363 S C 1.320 175.918 174.600 -0.004 0.000 1.314 363 S CA -0.451 57.819 58.200 0.117 0.000 1.062 363 S CB 0.549 63.859 63.200 0.184 0.000 0.865 363 S HN 0.161 nan 8.310 nan 0.000 0.498 364 R N 2.717 123.201 120.500 -0.026 0.000 2.323 364 R HA 0.041 4.378 4.340 -0.005 0.000 0.198 364 R C 1.057 177.438 176.300 0.136 0.000 0.988 364 R CA 0.762 56.868 56.100 0.010 0.000 1.041 364 R CB -0.508 29.796 30.300 0.007 0.000 0.926 364 R HN 0.780 nan 8.270 nan 0.000 0.476 365 H N -0.571 118.505 119.070 0.010 0.000 2.551 365 H HA 0.127 4.680 4.556 -0.006 0.000 0.266 365 H C 0.154 175.464 175.328 -0.030 0.000 0.964 365 H CA -0.575 55.468 56.048 -0.009 0.000 1.180 365 H CB 0.429 30.186 29.762 -0.008 0.000 1.408 365 H HN 0.007 nan 8.280 nan 0.000 0.563 366 N N 1.655 120.408 118.700 0.089 0.000 2.454 366 N HA 0.065 4.802 4.740 -0.005 0.000 0.254 366 N C -0.638 174.861 175.510 -0.019 0.000 1.228 366 N CA 0.682 53.747 53.050 0.025 0.000 0.900 366 N CB 1.067 39.559 38.487 0.010 0.000 1.089 366 N HN 0.226 nan 8.380 nan 0.000 0.449 367 L N 1.761 122.939 121.223 -0.076 0.000 2.476 367 L HA 0.494 4.831 4.340 -0.005 0.000 0.269 367 L C -0.930 175.867 176.870 -0.122 0.000 0.965 367 L CA -0.684 54.075 54.840 -0.134 0.000 0.845 367 L CB 2.215 44.051 42.059 -0.371 0.000 1.259 367 L HN 0.130 nan 8.230 nan 0.000 0.403 368 V N 2.420 122.428 119.914 0.157 0.000 2.891 368 V HA 0.785 4.902 4.120 -0.005 0.000 0.304 368 V C -0.682 175.776 176.094 0.608 0.000 1.171 368 V CA -0.282 62.246 62.300 0.379 0.000 0.943 368 V CB 2.250 34.331 31.823 0.429 0.000 1.037 368 V HN 0.812 nan 8.190 nan 0.000 0.427 369 A N 6.877 130.073 122.820 0.626 0.000 2.316 369 A HA 0.745 5.062 4.320 -0.005 0.000 0.284 369 A C -1.822 175.967 177.584 0.342 0.000 1.115 369 A CA -1.315 50.985 52.037 0.439 0.000 0.812 369 A CB 0.695 19.821 19.000 0.210 0.000 1.064 369 A HN 0.719 nan 8.150 nan 0.000 0.489 370 P HA -0.263 nan 4.420 nan 0.000 0.216 370 P C 1.263 178.524 177.300 -0.064 0.000 1.154 370 P CA 2.230 65.202 63.100 -0.214 0.000 0.865 370 P CB 0.049 31.601 31.700 -0.246 0.000 0.789 371 K N -1.441 118.961 120.400 0.005 0.000 2.147 371 K HA -0.067 4.250 4.320 -0.005 0.000 0.205 371 K C 1.620 178.241 176.600 0.035 0.000 1.049 371 K CA 1.690 57.981 56.287 0.006 0.000 0.936 371 K CB -1.399 31.102 32.500 0.001 0.000 0.722 371 K HN 0.040 nan 8.250 nan 0.000 0.446 372 T N 1.524 116.132 114.554 0.090 0.000 2.777 372 T HA -0.132 4.215 4.350 -0.005 0.000 0.266 372 T C 1.710 176.520 174.700 0.185 0.000 1.040 372 T CA 1.574 63.723 62.100 0.083 0.000 1.141 372 T CB -0.209 68.738 68.868 0.131 0.000 0.868 372 T HN 0.233 nan 8.240 nan 0.000 0.444 373 M N 1.281 121.049 119.600 0.280 0.000 2.149 373 M HA 0.017 4.494 4.480 -0.005 0.000 0.261 373 M C 1.929 178.281 176.300 0.087 0.000 1.064 373 M CA 1.323 56.770 55.300 0.246 0.000 1.102 373 M CB -0.728 31.956 32.600 0.140 0.000 1.369 373 M HN 0.207 nan 8.290 nan 0.000 0.408 374 L N -0.320 120.913 121.223 0.016 0.000 2.093 374 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 374 L C 2.430 179.313 176.870 0.021 0.000 1.085 374 L CA 2.114 56.936 54.840 -0.030 0.000 0.755 374 L CB -0.809 41.225 42.059 -0.041 0.000 0.904 374 L HN 0.612 nan 8.230 nan 0.000 0.435 375 S N -2.061 113.666 115.700 0.044 0.000 2.402 375 S HA -0.118 4.349 4.470 -0.005 0.000 0.229 375 S C 1.860 176.529 174.600 0.115 0.000 1.021 375 S CA 1.145 59.377 58.200 0.054 0.000 0.974 375 S CB -1.003 62.198 63.200 0.001 0.000 0.800 375 S HN 0.243 nan 8.310 nan 0.000 0.484 376 V N 2.233 122.239 119.914 0.152 0.000 2.427 376 V HA -0.062 4.055 4.120 -0.005 0.000 0.248 376 V C 2.548 178.801 176.094 0.265 0.000 1.051 376 V CA 1.497 63.940 62.300 0.240 0.000 1.048 376 V CB -0.884 31.155 31.823 0.361 0.000 0.666 376 V HN 0.462 nan 8.190 nan 0.000 0.456 377 L N -0.159 121.158 121.223 0.157 0.000 2.046 377 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 377 L C 2.621 179.655 176.870 0.273 0.000 1.077 377 L CA 1.792 56.712 54.840 0.132 0.000 0.747 377 L CB -0.686 41.211 42.059 -0.270 0.000 0.896 377 L HN 0.419 nan 8.230 nan 0.000 0.432 378 E N -0.739 119.572 120.200 0.184 0.000 2.077 378 E HA -0.270 4.077 4.350 -0.005 0.000 0.193 378 E C 2.037 178.735 176.600 0.163 0.000 0.989 378 E CA 1.396 57.901 56.400 0.175 0.000 0.800 378 E CB -0.272 29.496 29.700 0.114 0.000 0.746 378 E HN 0.428 nan 8.360 nan 0.000 0.452 379 Y N 1.640 121.992 120.300 0.087 0.000 2.128 379 Y HA -0.253 4.295 4.550 -0.005 0.000 0.284 379 Y C 2.031 177.977 175.900 0.077 0.000 1.154 379 Y CA 1.522 59.665 58.100 0.072 0.000 1.149 379 Y CB -0.210 38.297 38.460 0.078 0.000 0.976 379 Y HN -0.068 nan 8.280 nan 0.000 0.505 380 I N 0.110 120.818 120.570 0.230 0.000 2.118 380 I HA -0.421 3.746 4.170 -0.005 0.000 0.241 380 I C 2.690 178.766 176.117 -0.069 0.000 1.070 380 I CA 1.569 62.942 61.300 0.123 0.000 1.327 380 I CB -0.842 37.345 38.000 0.311 0.000 1.034 380 I HN 0.369 nan 8.210 nan 0.000 0.405 381 A N 0.399 123.174 122.820 -0.076 0.000 1.902 381 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 381 A C 2.377 179.851 177.584 -0.184 0.000 1.181 381 A CA 2.025 53.906 52.037 -0.261 0.000 0.623 381 A CB -0.556 18.300 19.000 -0.240 0.000 0.818 381 A HN 0.403 nan 8.150 nan 0.000 0.443 382 K N -0.372 119.943 120.400 -0.141 0.000 2.148 382 K HA -0.077 4.240 4.320 -0.005 0.000 0.204 382 K C 0.513 176.984 176.600 -0.214 0.000 1.050 382 K CA 1.416 57.613 56.287 -0.151 0.000 0.942 382 K CB -0.099 32.328 32.500 -0.122 0.000 0.724 382 K HN 0.460 nan 8.250 nan 0.000 0.446 383 N N 1.198 119.711 118.700 -0.312 0.000 2.321 383 N HA -0.052 4.685 4.740 -0.005 0.000 0.242 383 N C 0.486 175.843 175.510 -0.256 0.000 1.141 383 N CA 0.106 52.964 53.050 -0.321 0.000 0.864 383 N CB 0.961 39.132 38.487 -0.527 0.000 1.100 383 N HN 0.254 nan 8.380 nan 0.000 0.510 384 E N 1.948 122.016 120.200 -0.219 0.000 2.130 384 E HA -0.204 4.143 4.350 -0.005 0.000 0.196 384 E C 0.878 177.311 176.600 -0.277 0.000 0.998 384 E CA 1.633 57.910 56.400 -0.204 0.000 0.806 384 E CB 0.016 29.612 29.700 -0.173 0.000 0.738 384 E HN 0.151 nan 8.360 nan 0.000 0.459 385 D N -0.238 120.027 120.400 -0.225 0.000 2.218 385 D HA -0.116 4.521 4.640 -0.005 0.000 0.204 385 D C 1.539 177.609 176.300 -0.384 0.000 0.976 385 D CA 1.123 54.989 54.000 -0.223 0.000 0.853 385 D CB 0.009 40.750 40.800 -0.098 0.000 0.939 385 D HN 0.336 nan 8.370 nan 0.000 0.481 386 K N -0.433 119.762 120.400 -0.342 0.000 2.244 386 K HA 0.182 4.499 4.320 -0.005 0.000 0.200 386 K C 2.129 178.514 176.600 -0.357 0.000 1.052 386 K CA 0.192 56.311 56.287 -0.280 0.000 0.980 386 K CB 0.357 32.777 32.500 -0.134 0.000 0.838 386 K HN 0.032 nan 8.250 nan 0.000 0.481 387 L N -0.026 120.997 121.223 -0.333 0.000 2.249 387 L HA 0.074 4.411 4.340 -0.005 0.000 0.207 387 L C -0.075 176.745 176.870 -0.083 0.000 1.090 387 L CA 0.111 54.867 54.840 -0.140 0.000 0.802 387 L CB -0.363 41.675 42.059 -0.036 0.000 0.947 387 L HN 0.342 nan 8.230 nan 0.000 0.453 388 H N -0.088 118.995 119.070 0.022 0.000 2.692 388 H HA -0.165 4.388 4.556 -0.005 0.000 0.316 388 H C 0.974 176.343 175.328 0.068 0.000 1.176 388 H CA 0.558 56.624 56.048 0.031 0.000 1.142 388 H CB -1.789 27.991 29.762 0.031 0.000 1.475 388 H HN 0.357 nan 8.280 nan 0.000 0.423 389 L N -0.645 120.671 121.223 0.155 0.000 2.554 389 L HA 0.014 4.351 4.340 -0.005 0.000 0.225 389 L C 2.409 179.477 176.870 0.330 0.000 1.104 389 L CA -0.055 54.922 54.840 0.228 0.000 0.866 389 L CB -0.080 42.138 42.059 0.264 0.000 1.047 389 L HN 0.156 nan 8.230 nan 0.000 0.468 390 M N 0.322 120.032 119.600 0.183 0.000 2.108 390 M HA -0.228 4.249 4.480 -0.005 0.000 0.261 390 M C 2.148 178.592 176.300 0.240 0.000 1.066 390 M CA 1.802 57.170 55.300 0.114 0.000 1.107 390 M CB -0.966 31.556 32.600 -0.130 0.000 1.356 390 M HN 0.394 nan 8.290 nan 0.000 0.406 391 E N -0.033 120.269 120.200 0.170 0.000 2.418 391 E HA -0.120 4.227 4.350 -0.005 0.000 0.197 391 E C 1.498 178.194 176.600 0.161 0.000 1.026 391 E CA 1.579 58.063 56.400 0.139 0.000 0.862 391 E CB -0.581 29.174 29.700 0.090 0.000 0.799 391 E HN 0.611 nan 8.360 nan 0.000 0.518 392 T N -1.236 113.438 114.554 0.199 0.000 3.023 392 T HA -0.017 4.330 4.350 -0.005 0.000 0.266 392 T C 0.577 175.300 174.700 0.039 0.000 1.093 392 T CA -0.231 61.924 62.100 0.091 0.000 1.129 392 T CB -0.649 68.225 68.868 0.010 0.000 0.899 392 T HN 0.077 nan 8.240 nan 0.000 0.491 393 F N 3.295 123.285 119.950 0.066 0.000 2.578 393 F HA 0.301 4.826 4.527 -0.005 0.000 0.381 393 F C -1.976 173.853 175.800 0.049 0.000 1.069 393 F CA -2.344 55.696 58.000 0.066 0.000 1.231 393 F CB -0.102 38.963 39.000 0.108 0.000 1.086 393 F HN 0.012 nan 8.300 nan 0.000 0.564 394 P HA -0.026 nan 4.420 nan 0.000 0.264 394 P C -0.506 176.871 177.300 0.128 0.000 1.179 394 P CA 0.547 63.707 63.100 0.099 0.000 0.763 394 P CB 0.400 32.136 31.700 0.061 0.000 0.806 395 I N 1.659 122.281 120.570 0.087 0.000 2.378 395 I HA 0.389 4.556 4.170 -0.005 0.000 0.291 395 I C 0.459 176.603 176.117 0.045 0.000 0.992 395 I CA -1.131 60.214 61.300 0.075 0.000 1.154 395 I CB 1.685 39.723 38.000 0.063 0.000 1.315 395 I HN 0.292 nan 8.210 nan 0.000 0.448 396 A N 4.555 127.397 122.820 0.036 0.000 2.548 396 A HA 0.405 4.722 4.320 -0.005 0.000 0.247 396 A C 1.358 178.943 177.584 0.003 0.000 1.067 396 A CA 0.678 52.721 52.037 0.009 0.000 0.757 396 A CB -0.492 18.501 19.000 -0.012 0.000 0.996 396 A HN 1.292 nan 8.150 nan 0.000 0.504 397 G N 1.154 109.953 108.800 -0.002 0.000 2.180 397 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.263 397 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.263 397 G C 0.627 175.528 174.900 0.002 0.000 0.989 397 G CA 0.841 45.939 45.100 -0.004 0.000 0.692 397 G HN 1.300 nan 8.290 nan 0.000 0.526 398 V N -0.348 119.572 119.914 0.010 0.000 3.054 398 V HA 0.367 4.484 4.120 -0.005 0.000 0.227 398 V C 0.807 176.910 176.094 0.015 0.000 1.252 398 V CA 1.638 63.946 62.300 0.013 0.000 1.279 398 V CB 0.552 32.387 31.823 0.020 0.000 1.118 398 V HN 0.675 nan 8.190 nan 0.000 0.504 399 D N -1.834 118.579 120.400 0.021 0.000 2.759 399 D HA 0.535 5.172 4.640 -0.005 0.000 0.321 399 D C 0.430 176.742 176.300 0.020 0.000 1.267 399 D CA 0.156 54.167 54.000 0.019 0.000 0.933 399 D CB 0.933 41.747 40.800 0.024 0.000 1.431 399 D HN 0.624 nan 8.370 nan 0.000 0.504 400 G N -0.626 108.183 108.800 0.014 0.000 2.601 400 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.261 400 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.261 400 G C 0.959 175.861 174.900 0.004 0.000 1.289 400 G CA 1.604 46.710 45.100 0.009 0.000 0.920 400 G HN 1.465 nan 8.290 nan 0.000 0.571 401 T N -1.089 113.465 114.554 0.000 0.000 3.072 401 T HA 0.184 4.531 4.350 -0.005 0.000 0.266 401 T C 2.053 176.755 174.700 0.003 0.000 1.127 401 T CA 1.863 63.960 62.100 -0.005 0.000 1.107 401 T CB -0.266 68.596 68.868 -0.011 0.000 0.910 401 T HN 1.512 nan 8.240 nan 0.000 0.513 402 I N -0.354 120.223 120.570 0.013 0.000 3.889 402 I HA 0.396 4.563 4.170 -0.005 0.000 0.332 402 I C 1.728 177.848 176.117 0.006 0.000 1.493 402 I CA -0.438 60.869 61.300 0.011 0.000 1.158 402 I CB -0.121 37.890 38.000 0.018 0.000 1.117 402 I HN 0.111 nan 8.210 nan 0.000 0.411 403 S N 1.000 116.703 115.700 0.005 0.000 2.399 403 S HA -0.021 4.446 4.470 -0.005 0.000 0.231 403 S C 1.648 176.246 174.600 -0.004 0.000 1.022 403 S CA 1.045 59.247 58.200 0.002 0.000 0.983 403 S CB -0.613 62.588 63.200 0.002 0.000 0.803 403 S HN 0.609 nan 8.310 nan 0.000 0.480 404 G N 0.600 109.395 108.800 -0.007 0.000 3.774 404 G HA2 0.343 4.300 3.960 -0.005 0.000 0.287 404 G HA3 0.343 4.300 3.960 -0.005 0.000 0.287 404 G C 0.081 174.974 174.900 -0.013 0.000 1.030 404 G CA -0.846 44.248 45.100 -0.011 0.000 0.824 404 G HN 0.359 nan 8.290 nan 0.000 0.518 405 R N 1.026 121.520 120.500 -0.011 0.000 2.446 405 R HA 0.290 4.627 4.340 -0.005 0.000 0.325 405 R C 1.799 178.091 176.300 -0.012 0.000 0.997 405 R CA 0.589 56.682 56.100 -0.011 0.000 1.010 405 R CB 0.277 30.573 30.300 -0.007 0.000 0.946 405 R HN 0.058 nan 8.270 nan 0.000 0.422 406 G N 3.196 111.989 108.800 -0.013 0.000 2.513 406 G HA2 -0.329 3.629 3.960 -0.005 0.000 0.219 406 G HA3 -0.329 3.629 3.960 -0.005 0.000 0.219 406 G C 1.183 176.081 174.900 -0.003 0.000 1.160 406 G CA 0.844 45.938 45.100 -0.010 0.000 0.767 406 G HN 0.738 nan 8.290 nan 0.000 0.571 407 G N -0.169 108.638 108.800 0.011 0.000 2.598 407 G HA2 0.126 4.084 3.960 -0.005 0.000 0.215 407 G HA3 0.126 4.084 3.960 -0.005 0.000 0.215 407 G C 1.428 176.332 174.900 0.007 0.000 1.131 407 G CA 0.256 45.372 45.100 0.025 0.000 0.785 407 G HN 0.448 nan 8.290 nan 0.000 0.539 408 L N 0.494 121.707 121.223 -0.016 0.000 2.766 408 L HA 0.239 4.576 4.340 -0.005 0.000 0.242 408 L C 1.277 178.123 176.870 -0.040 0.000 1.136 408 L CA -0.103 54.711 54.840 -0.043 0.000 0.933 408 L CB 0.389 42.407 42.059 -0.069 0.000 1.241 408 L HN 0.192 nan 8.230 nan 0.000 0.522 409 I N -3.906 116.646 120.570 -0.031 0.000 3.875 409 I HA 0.206 4.373 4.170 -0.005 0.000 0.329 409 I C 0.628 176.724 176.117 -0.035 0.000 1.295 409 I CA -0.034 61.248 61.300 -0.029 0.000 1.129 409 I CB -0.428 37.559 38.000 -0.021 0.000 1.008 409 I HN -0.124 nan 8.210 nan 0.000 0.413 410 S N 1.385 117.058 115.700 -0.045 0.000 2.568 410 S HA 0.637 5.104 4.470 -0.005 0.000 0.302 410 S C -2.508 172.044 174.600 -0.080 0.000 1.082 410 S CA -1.052 57.117 58.200 -0.053 0.000 1.009 410 S CB 1.590 64.762 63.200 -0.046 0.000 1.069 410 S HN -0.033 nan 8.310 nan 0.000 0.500 411 P HA 0.105 nan 4.420 nan 0.000 0.267 411 P C -2.074 175.121 177.300 -0.174 0.000 1.201 411 P CA -0.798 62.225 63.100 -0.128 0.000 0.775 411 P CB 0.005 31.649 31.700 -0.093 0.000 0.854 412 P HA 0.143 nan 4.420 nan 0.000 0.256 412 P C 0.507 177.563 177.300 -0.407 0.000 1.384 412 P CA 0.405 63.213 63.100 -0.486 0.000 0.879 412 P CB 0.127 31.138 31.700 -1.149 0.000 1.403 413 L N -1.133 119.949 121.223 -0.234 0.000 2.221 413 L HA 0.118 4.455 4.340 -0.005 0.000 0.202 413 L C 1.362 178.184 176.870 -0.080 0.000 1.074 413 L CA 0.157 54.913 54.840 -0.140 0.000 0.795 413 L CB -0.522 41.480 42.059 -0.096 0.000 0.960 413 L HN -0.178 nan 8.230 nan 0.000 0.458 414 V N 2.312 122.184 119.914 -0.071 0.000 2.720 414 V HA -0.120 3.997 4.120 -0.005 0.000 0.307 414 V C 0.754 176.832 176.094 -0.027 0.000 1.071 414 V CA 0.457 62.733 62.300 -0.041 0.000 1.199 414 V CB 0.073 31.872 31.823 -0.040 0.000 0.900 414 V HN 0.600 nan 8.190 nan 0.000 0.494 415 K N 2.896 123.293 120.400 -0.006 0.000 3.209 415 K HA -0.234 4.083 4.320 -0.005 0.000 0.289 415 K C 0.615 177.227 176.600 0.020 0.000 1.191 415 K CA 1.147 57.439 56.287 0.009 0.000 0.851 415 K CB -1.388 31.114 32.500 0.004 0.000 1.242 415 K HN 0.832 nan 8.250 nan 0.000 0.480 416 N N -0.019 118.695 118.700 0.024 0.000 3.225 416 N HA 0.015 4.752 4.740 -0.005 0.000 0.250 416 N C -0.410 175.150 175.510 0.084 0.000 0.980 416 N CA 0.517 53.598 53.050 0.052 0.000 1.117 416 N CB 0.675 39.183 38.487 0.034 0.000 1.488 416 N HN -0.053 nan 8.380 nan 0.000 0.833 417 V N 4.118 124.073 119.914 0.069 0.000 2.584 417 V HA 0.105 4.222 4.120 -0.005 0.000 0.303 417 V C 0.677 176.839 176.094 0.114 0.000 1.035 417 V CA 0.274 62.636 62.300 0.104 0.000 1.172 417 V CB -0.790 31.019 31.823 -0.024 0.000 0.896 417 V HN 0.312 nan 8.190 nan 0.000 0.486 418 I N 2.333 123.001 120.570 0.164 0.000 2.646 418 I HA 1.013 5.180 4.170 -0.005 0.000 0.299 418 I C -0.327 175.909 176.117 0.199 0.000 1.036 418 I CA -0.885 60.519 61.300 0.173 0.000 1.074 418 I CB 2.289 40.397 38.000 0.180 0.000 1.258 418 I HN 0.643 nan 8.210 nan 0.000 0.430 419 A N 3.945 126.924 122.820 0.266 0.000 2.547 419 A HA 0.536 4.853 4.320 -0.005 0.000 0.298 419 A C -1.243 176.483 177.584 0.237 0.000 1.062 419 A CA -0.769 51.415 52.037 0.246 0.000 0.748 419 A CB 1.499 20.612 19.000 0.189 0.000 1.288 419 A HN 0.751 nan 8.150 nan 0.000 0.396 420 K N 1.731 122.271 120.400 0.233 0.000 2.339 420 K HA 0.516 4.833 4.320 -0.005 0.000 0.286 420 K C 0.570 177.203 176.600 0.055 0.000 1.050 420 K CA 0.659 56.966 56.287 0.033 0.000 0.956 420 K CB 0.353 32.796 32.500 -0.096 0.000 0.990 420 K HN 0.840 nan 8.250 nan 0.000 0.475 421 T N 0.582 115.154 114.554 0.030 0.000 2.899 421 T HA 0.723 5.070 4.350 -0.005 0.000 0.284 421 T C 0.345 175.047 174.700 0.004 0.000 1.004 421 T CA -0.776 61.349 62.100 0.042 0.000 1.043 421 T CB 1.641 70.525 68.868 0.027 0.000 1.013 421 T HN 0.533 nan 8.240 nan 0.000 0.518 422 G N 0.064 108.867 108.800 0.005 0.000 2.701 422 G HA2 0.571 4.528 3.960 -0.005 0.000 0.300 422 G HA3 0.571 4.528 3.960 -0.005 0.000 0.300 422 G C -1.287 173.541 174.900 -0.119 0.000 1.410 422 G CA -0.848 44.211 45.100 -0.069 0.000 1.014 422 G HN 0.813 nan 8.290 nan 0.000 0.509 423 S N 0.568 116.153 115.700 -0.192 0.000 2.548 423 S HA 0.782 5.249 4.470 -0.005 0.000 0.276 423 S C -0.580 173.816 174.600 -0.340 0.000 1.129 423 S CA -0.573 57.428 58.200 -0.331 0.000 0.931 423 S CB 1.612 64.679 63.200 -0.222 0.000 1.068 423 S HN 0.596 nan 8.310 nan 0.000 0.480 424 L N 0.980 121.949 121.223 -0.423 0.000 2.397 424 L HA 0.569 4.906 4.340 -0.005 0.000 0.251 424 L C -0.275 176.388 176.870 -0.345 0.000 1.064 424 L CA -1.208 53.437 54.840 -0.325 0.000 0.859 424 L CB 1.474 43.376 42.059 -0.262 0.000 1.468 424 L HN 0.521 nan 8.230 nan 0.000 0.411 425 K N 0.515 120.783 120.400 -0.220 0.000 2.466 425 K HA 0.157 4.474 4.320 -0.005 0.000 0.278 425 K C 0.853 177.372 176.600 -0.136 0.000 1.048 425 K CA 1.314 57.515 56.287 -0.143 0.000 1.088 425 K CB -0.060 32.392 32.500 -0.080 0.000 0.884 425 K HN 0.796 nan 8.250 nan 0.000 0.478 426 G N 2.077 110.825 108.800 -0.086 0.000 2.176 426 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.253 426 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.253 426 G C -0.315 174.523 174.900 -0.104 0.000 0.979 426 G CA 0.104 45.215 45.100 0.019 0.000 0.641 426 G HN 0.533 nan 8.290 nan 0.000 0.530 427 V N 0.394 120.011 119.914 -0.495 0.000 2.531 427 V HA 0.702 4.819 4.120 -0.005 0.000 0.301 427 V C -1.037 174.510 176.094 -0.912 0.000 1.034 427 V CA -0.919 61.105 62.300 -0.460 0.000 0.865 427 V CB 1.641 33.280 31.823 -0.307 0.000 0.995 427 V HN 0.261 nan 8.190 nan 0.000 0.424 428 Y N 3.580 123.836 120.300 -0.073 0.000 2.333 428 Y HA 0.581 5.128 4.550 -0.004 0.000 0.324 428 Y C 0.057 175.987 175.900 0.051 0.000 1.033 428 Y CA -0.840 57.215 58.100 -0.076 0.000 1.224 428 Y CB 1.676 40.017 38.460 -0.198 0.000 1.120 428 Y HN 0.597 nan 8.280 nan 0.000 0.457 429 N N 3.106 121.903 118.700 0.163 0.000 2.312 429 N HA 0.740 5.477 4.740 -0.005 0.000 0.296 429 N C -1.438 174.224 175.510 0.253 0.000 1.193 429 N CA -0.724 52.486 53.050 0.266 0.000 0.773 429 N CB 2.452 41.086 38.487 0.244 0.000 1.435 429 N HN 0.486 nan 8.380 nan 0.000 0.484 430 L N 0.327 121.739 121.223 0.316 0.000 2.409 430 L HA 0.885 5.222 4.340 -0.005 0.000 0.262 430 L C -0.883 176.148 176.870 0.268 0.000 0.992 430 L CA -0.988 54.022 54.840 0.283 0.000 0.817 430 L CB 2.200 44.461 42.059 0.337 0.000 1.350 430 L HN 0.620 nan 8.230 nan 0.000 0.411 431 A N 1.381 124.275 122.820 0.124 0.000 2.429 431 A HA 0.935 5.252 4.320 -0.005 0.000 0.289 431 A C -0.373 176.998 177.584 -0.355 0.000 1.043 431 A CA 0.244 52.221 52.037 -0.101 0.000 0.722 431 A CB 1.723 20.708 19.000 -0.024 0.000 1.243 431 A HN 0.901 nan 8.150 nan 0.000 0.415 432 G N 0.413 108.513 108.800 -1.168 0.000 2.435 432 G HA2 0.606 4.563 3.960 -0.005 0.000 0.228 432 G HA3 0.606 4.563 3.960 -0.005 0.000 0.228 432 G C -1.551 172.197 174.900 -1.920 0.000 1.198 432 G CA -0.345 43.978 45.100 -1.294 0.000 0.948 432 G HN 0.831 nan 8.290 nan 0.000 0.487 433 F N 0.181 119.708 119.950 -0.706 0.000 2.643 433 F HA 0.859 5.383 4.527 -0.005 0.000 0.314 433 F C 0.320 176.192 175.800 0.120 0.000 1.096 433 F CA -0.752 57.076 58.000 -0.287 0.000 0.953 433 F CB 2.525 41.348 39.000 -0.295 0.000 1.345 433 F HN 0.771 nan 8.300 nan 0.000 0.468 434 M N -0.797 119.044 119.600 0.401 0.000 2.833 434 M HA 0.651 5.129 4.480 -0.005 0.000 0.270 434 M C -1.860 174.580 176.300 0.234 0.000 1.209 434 M CA -0.690 54.797 55.300 0.312 0.000 0.826 434 M CB 2.251 35.058 32.600 0.346 0.000 1.657 434 M HN 0.368 nan 8.290 nan 0.000 0.492 435 T N 2.450 117.125 114.554 0.203 0.000 2.771 435 T HA 0.461 4.808 4.350 -0.005 0.000 0.281 435 T C -0.273 174.554 174.700 0.212 0.000 0.982 435 T CA -0.618 61.581 62.100 0.165 0.000 0.978 435 T CB 0.752 69.701 68.868 0.135 0.000 0.930 435 T HN 0.771 nan 8.240 nan 0.000 0.447 436 N N 1.981 120.731 118.700 0.082 0.000 2.418 436 N HA 0.412 5.149 4.740 -0.005 0.000 0.283 436 N C 1.383 176.656 175.510 -0.395 0.000 1.267 436 N CA -0.502 52.472 53.050 -0.127 0.000 0.975 436 N CB 0.070 38.496 38.487 -0.102 0.000 1.167 436 N HN 0.446 nan 8.380 nan 0.000 0.581 437 A N -0.471 121.822 122.820 -0.880 0.000 2.070 437 A HA -0.077 4.240 4.320 -0.005 0.000 0.220 437 A C 1.825 179.262 177.584 -0.244 0.000 1.159 437 A CA 0.877 52.499 52.037 -0.691 0.000 0.656 437 A CB -0.552 18.053 19.000 -0.658 0.000 0.800 437 A HN 0.682 nan 8.150 nan 0.000 0.453 438 R N -1.461 118.932 120.500 -0.179 0.000 2.317 438 R HA 0.220 4.557 4.340 -0.005 0.000 0.208 438 R C 1.257 177.531 176.300 -0.043 0.000 0.914 438 R CA 0.499 56.549 56.100 -0.084 0.000 1.060 438 R CB -0.010 30.252 30.300 -0.063 0.000 1.015 438 R HN 0.632 nan 8.270 nan 0.000 0.498 439 G N 1.449 110.229 108.800 -0.034 0.000 2.179 439 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.260 439 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.260 439 G C -0.166 174.739 174.900 0.009 0.000 0.977 439 G CA 0.008 45.109 45.100 0.003 0.000 0.641 439 G HN 0.406 nan 8.290 nan 0.000 0.533 440 E N 0.550 120.753 120.200 0.004 0.000 2.349 440 E HA 0.486 4.833 4.350 -0.005 0.000 0.265 440 E C 0.092 176.717 176.600 0.042 0.000 1.064 440 E CA -0.566 55.844 56.400 0.018 0.000 0.886 440 E CB 0.683 30.393 29.700 0.016 0.000 1.036 440 E HN -0.025 nan 8.360 nan 0.000 0.413 441 K N 1.466 121.893 120.400 0.045 0.000 2.234 441 K HA 0.307 4.624 4.320 -0.005 0.000 0.282 441 K C -0.808 175.861 176.600 0.115 0.000 1.039 441 K CA -0.464 55.868 56.287 0.075 0.000 0.928 441 K CB 1.349 33.869 32.500 0.033 0.000 1.039 441 K HN 0.215 nan 8.250 nan 0.000 0.470 442 V N 2.332 122.351 119.914 0.175 0.000 2.417 442 V HA 0.424 4.541 4.120 -0.005 0.000 0.291 442 V C 0.000 176.243 176.094 0.249 0.000 1.024 442 V CA -1.110 61.309 62.300 0.197 0.000 0.861 442 V CB 1.537 33.483 31.823 0.205 0.000 0.985 442 V HN 0.821 nan 8.190 nan 0.000 0.436 443 A N 5.807 128.711 122.820 0.141 0.000 2.309 443 A HA 0.956 5.273 4.320 -0.005 0.000 0.298 443 A C -0.747 176.778 177.584 -0.099 0.000 1.165 443 A CA -0.273 51.680 52.037 -0.140 0.000 0.821 443 A CB 0.447 19.389 19.000 -0.097 0.000 1.102 443 A HN 1.036 nan 8.150 nan 0.000 0.500 444 F N -0.073 119.743 119.950 -0.224 0.000 2.645 444 F HA 0.752 5.276 4.527 -0.005 0.000 0.310 444 F C -1.227 174.493 175.800 -0.133 0.000 1.102 444 F CA -1.414 56.520 58.000 -0.111 0.000 0.952 444 F CB 1.321 40.335 39.000 0.024 0.000 1.326 444 F HN 0.292 nan 8.300 nan 0.000 0.456 445 V N 2.206 122.204 119.914 0.140 0.000 2.525 445 V HA 0.457 4.574 4.120 -0.005 0.000 0.299 445 V C -1.128 174.985 176.094 0.032 0.000 1.034 445 V CA -0.550 61.733 62.300 -0.028 0.000 0.863 445 V CB 1.571 33.211 31.823 -0.305 0.000 0.999 445 V HN 0.933 nan 8.190 nan 0.000 0.423 446 Q N 4.568 124.460 119.800 0.154 0.000 2.357 446 Q HA 0.554 4.891 4.340 -0.005 0.000 0.266 446 Q C -2.106 174.071 176.000 0.294 0.000 1.021 446 Q CA -0.534 55.406 55.803 0.227 0.000 0.784 446 Q CB 1.317 30.304 28.738 0.415 0.000 1.243 446 Q HN 0.539 nan 8.270 nan 0.000 0.465 447 F N 4.327 124.390 119.950 0.189 0.000 2.427 447 F HA 0.540 5.064 4.527 -0.004 0.000 0.346 447 F C -0.038 175.836 175.800 0.124 0.000 1.120 447 F CA -1.334 56.748 58.000 0.137 0.000 1.033 447 F CB 1.172 40.241 39.000 0.115 0.000 1.126 447 F HN 0.440 nan 8.300 nan 0.000 0.462 448 I N 4.365 125.107 120.570 0.286 0.000 2.436 448 I HA 0.362 4.529 4.170 -0.005 0.000 0.289 448 I C -0.632 175.568 176.117 0.139 0.000 1.010 448 I CA -0.501 60.909 61.300 0.183 0.000 1.098 448 I CB 1.531 39.632 38.000 0.169 0.000 1.266 448 I HN 0.460 nan 8.210 nan 0.000 0.434 449 N N 2.967 121.741 118.700 0.122 0.000 2.380 449 N HA 0.532 5.269 4.740 -0.005 0.000 0.290 449 N C 0.458 176.029 175.510 0.102 0.000 1.236 449 N CA -0.050 53.047 53.050 0.077 0.000 0.780 449 N CB 1.881 40.399 38.487 0.051 0.000 1.438 449 N HN 0.787 nan 8.380 nan 0.000 0.491 450 G N -0.106 108.745 108.800 0.085 0.000 2.225 450 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.267 450 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.267 450 G C -0.454 174.517 174.900 0.119 0.000 1.024 450 G CA 0.417 45.568 45.100 0.084 0.000 0.784 450 G HN 0.608 nan 8.290 nan 0.000 0.507 451 Y N 1.105 121.438 120.300 0.055 0.000 2.486 451 Y HA 0.497 5.044 4.550 -0.005 0.000 0.348 451 Y C 0.443 176.393 175.900 0.085 0.000 1.000 451 Y CA 0.350 58.503 58.100 0.088 0.000 1.253 451 Y CB 0.908 39.499 38.460 0.218 0.000 1.140 451 Y HN 0.243 nan 8.280 nan 0.000 0.526 452 S N 3.652 119.361 115.700 0.015 0.000 2.668 452 S HA 0.288 4.755 4.470 -0.005 0.000 0.277 452 S C 0.120 174.684 174.600 -0.059 0.000 1.170 452 S CA -0.098 58.136 58.200 0.056 0.000 0.994 452 S CB 0.836 64.057 63.200 0.035 0.000 1.051 452 S HN 0.813 nan 8.310 nan 0.000 0.484 453 T N 0.937 115.495 114.554 0.007 0.000 3.091 453 T HA 0.619 4.966 4.350 -0.005 0.000 0.277 453 T C 0.816 175.517 174.700 0.002 0.000 0.996 453 T CA 0.378 62.461 62.100 -0.029 0.000 0.897 453 T CB 0.385 69.238 68.868 -0.025 0.000 1.109 453 T HN 0.994 nan 8.240 nan 0.000 0.534 454 G N 0.487 109.299 108.800 0.019 0.000 2.529 454 G HA2 0.439 4.396 3.960 -0.005 0.000 0.238 454 G HA3 0.439 4.396 3.960 -0.005 0.000 0.238 454 G C -2.029 172.882 174.900 0.020 0.000 1.207 454 G CA -0.751 44.358 45.100 0.015 0.000 0.928 454 G HN 0.154 nan 8.290 nan 0.000 0.495 455 D N 0.768 121.179 120.400 0.018 0.000 2.400 455 D HA 0.233 4.870 4.640 -0.005 0.000 0.238 455 D C 1.781 178.094 176.300 0.023 0.000 1.157 455 D CA -0.445 53.566 54.000 0.019 0.000 0.889 455 D CB 1.080 41.888 40.800 0.014 0.000 1.199 455 D HN 0.112 nan 8.370 nan 0.000 0.436 456 L N 1.438 122.674 121.223 0.022 0.000 2.089 456 L HA -0.194 4.143 4.340 -0.005 0.000 0.213 456 L C 1.906 178.785 176.870 0.014 0.000 1.079 456 L CA 1.738 56.590 54.840 0.020 0.000 0.758 456 L CB -1.225 40.845 42.059 0.018 0.000 0.891 456 L HN 0.382 nan 8.230 nan 0.000 0.433 457 E N -0.530 119.678 120.200 0.013 0.000 2.400 457 E HA 0.057 4.404 4.350 -0.005 0.000 0.195 457 E C 1.126 177.732 176.600 0.010 0.000 1.012 457 E CA 0.370 56.776 56.400 0.009 0.000 0.875 457 E CB 0.107 29.812 29.700 0.009 0.000 0.859 457 E HN 0.597 nan 8.360 nan 0.000 0.498 458 S N 0.781 116.489 115.700 0.013 0.000 2.617 458 S HA 0.117 4.584 4.470 -0.005 0.000 0.259 458 S C 0.218 174.829 174.600 0.018 0.000 1.301 458 S CA -0.903 57.305 58.200 0.013 0.000 0.984 458 S CB 0.465 63.671 63.200 0.011 0.000 0.954 458 S HN 0.140 nan 8.310 nan 0.000 0.572 459 K N 0.260 120.669 120.400 0.015 0.000 2.349 459 K HA 0.274 4.591 4.320 -0.005 0.000 0.288 459 K C -0.514 176.103 176.600 0.030 0.000 1.058 459 K CA -0.281 56.016 56.287 0.016 0.000 0.953 459 K CB 0.060 32.564 32.500 0.007 0.000 0.997 459 K HN 0.400 nan 8.250 nan 0.000 0.477 460 T N 3.961 118.543 114.554 0.046 0.000 2.928 460 T HA 0.017 4.364 4.350 -0.005 0.000 0.305 460 T C -0.213 174.515 174.700 0.046 0.000 1.035 460 T CA -0.071 62.078 62.100 0.081 0.000 1.145 460 T CB 0.266 69.211 68.868 0.129 0.000 0.963 460 T HN 0.478 nan 8.240 nan 0.000 0.545 461 K N 3.327 123.773 120.400 0.076 0.000 2.285 461 K HA 0.238 4.555 4.320 -0.005 0.000 0.286 461 K C 1.101 177.738 176.600 0.061 0.000 1.072 461 K CA -0.352 55.963 56.287 0.047 0.000 0.913 461 K CB 0.986 33.508 32.500 0.037 0.000 1.067 461 K HN 0.467 nan 8.250 nan 0.000 0.479 462 R N 1.836 122.322 120.500 -0.024 0.000 2.300 462 R HA 0.039 4.376 4.340 -0.005 0.000 0.199 462 R C 1.757 178.053 176.300 -0.007 0.000 0.920 462 R CA 0.380 56.429 56.100 -0.086 0.000 1.046 462 R CB 0.132 30.331 30.300 -0.167 0.000 0.984 462 R HN 0.656 nan 8.270 nan 0.000 0.493 463 A N 2.625 125.454 122.820 0.016 0.000 1.908 463 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 463 A C -0.450 177.164 177.584 0.050 0.000 1.181 463 A CA 1.224 53.274 52.037 0.022 0.000 0.627 463 A CB -1.126 17.881 19.000 0.012 0.000 0.818 463 A HN 0.140 nan 8.150 nan 0.000 0.445 464 P HA -0.110 nan 4.420 nan 0.000 0.216 464 P C 1.660 179.059 177.300 0.164 0.000 1.153 464 P CA 0.711 63.864 63.100 0.088 0.000 0.848 464 P CB -0.100 31.610 31.700 0.017 0.000 0.787 465 L N -0.238 121.110 121.223 0.208 0.000 1.997 465 L HA -0.199 4.138 4.340 -0.005 0.000 0.216 465 L C 2.236 179.191 176.870 0.141 0.000 1.074 465 L CA 1.987 56.916 54.840 0.149 0.000 0.763 465 L CB -1.252 40.727 42.059 -0.133 0.000 0.890 465 L HN -0.190 nan 8.230 nan 0.000 0.434 466 V N -0.650 119.304 119.914 0.067 0.000 2.282 466 V HA -0.388 3.729 4.120 -0.005 0.000 0.249 466 V C 2.579 178.716 176.094 0.073 0.000 1.057 466 V CA 2.249 64.582 62.300 0.054 0.000 1.032 466 V CB -0.669 31.165 31.823 0.017 0.000 0.645 466 V HN 0.580 nan 8.190 nan 0.000 0.447 467 Q N -1.302 118.545 119.800 0.079 0.000 2.061 467 Q HA -0.240 4.097 4.340 -0.005 0.000 0.204 467 Q C 2.163 178.214 176.000 0.084 0.000 0.984 467 Q CA 2.310 58.152 55.803 0.065 0.000 0.846 467 Q CB -0.282 28.495 28.738 0.065 0.000 0.902 467 Q HN 0.706 nan 8.270 nan 0.000 0.421 468 F N 1.573 121.527 119.950 0.006 0.000 2.102 468 F HA -0.186 4.338 4.527 -0.005 0.000 0.298 468 F C 1.876 177.661 175.800 -0.025 0.000 1.105 468 F CA 1.581 59.574 58.000 -0.012 0.000 1.239 468 F CB 0.024 39.034 39.000 0.016 0.000 0.991 468 F HN 0.030 nan 8.300 nan 0.000 0.474 469 E N 0.068 120.324 120.200 0.093 0.000 2.072 469 E HA -0.238 4.109 4.350 -0.005 0.000 0.191 469 E C 2.360 178.960 176.600 -0.000 0.000 0.985 469 E CA 0.982 57.410 56.400 0.047 0.000 0.801 469 E CB -0.315 29.549 29.700 0.273 0.000 0.750 469 E HN 0.389 nan 8.360 nan 0.000 0.452 470 R N 1.009 121.511 120.500 0.002 0.000 2.103 470 R HA -0.183 4.154 4.340 -0.005 0.000 0.242 470 R C 1.812 178.052 176.300 -0.099 0.000 1.142 470 R CA 1.726 57.814 56.100 -0.019 0.000 0.960 470 R CB -0.079 30.212 30.300 -0.015 0.000 0.858 470 R HN 0.124 nan 8.270 nan 0.000 0.439 471 N N 0.925 119.521 118.700 -0.173 0.000 2.106 471 N HA -0.177 4.560 4.740 -0.005 0.000 0.188 471 N C 1.736 177.032 175.510 -0.356 0.000 1.029 471 N CA 1.094 54.011 53.050 -0.223 0.000 0.848 471 N CB -0.464 37.903 38.487 -0.200 0.000 1.007 471 N HN 0.204 nan 8.380 nan 0.000 0.423 472 L N 0.313 121.154 121.223 -0.637 0.000 2.046 472 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 472 L C 1.702 178.119 176.870 -0.756 0.000 1.077 472 L CA 1.597 55.935 54.840 -0.837 0.000 0.747 472 L CB -0.891 40.367 42.059 -1.334 0.000 0.896 472 L HN 0.076 nan 8.230 nan 0.000 0.432 473 Y N -0.248 119.868 120.300 -0.308 0.000 2.314 473 Y HA -0.071 4.475 4.550 -0.005 0.000 0.293 473 Y C 2.593 178.424 175.900 -0.114 0.000 1.129 473 Y CA 1.158 59.102 58.100 -0.261 0.000 1.201 473 Y CB -0.807 37.479 38.460 -0.290 0.000 0.999 473 Y HN 0.309 nan 8.280 nan 0.000 0.541 474 N N 0.338 119.019 118.700 -0.032 0.000 2.120 474 N HA -0.164 4.573 4.740 -0.005 0.000 0.188 474 N C 1.574 177.106 175.510 0.038 0.000 1.024 474 N CA 1.366 54.428 53.050 0.020 0.000 0.852 474 N CB -0.082 38.393 38.487 -0.021 0.000 1.003 474 N HN 0.430 nan 8.380 nan 0.000 0.424 475 E N 1.172 121.331 120.200 -0.068 0.000 2.077 475 E HA -0.083 4.264 4.350 -0.005 0.000 0.193 475 E C 2.302 178.913 176.600 0.018 0.000 0.989 475 E CA 0.417 56.798 56.400 -0.032 0.000 0.800 475 E CB -0.336 29.308 29.700 -0.095 0.000 0.746 475 E HN 0.405 nan 8.360 nan 0.000 0.452 476 L N -0.058 121.136 121.223 -0.048 0.000 2.093 476 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 476 L C 2.552 179.481 176.870 0.098 0.000 1.085 476 L CA 0.976 55.808 54.840 -0.013 0.000 0.755 476 L CB -0.496 41.517 42.059 -0.076 0.000 0.904 476 L HN 0.096 nan 8.230 nan 0.000 0.435 477 Y N 1.370 121.678 120.300 0.015 0.000 2.097 477 Y HA -0.310 4.237 4.550 -0.005 0.000 0.282 477 Y C 2.462 178.390 175.900 0.047 0.000 1.152 477 Y CA 1.779 59.901 58.100 0.036 0.000 1.136 477 Y CB -0.092 38.381 38.460 0.022 0.000 0.975 477 Y HN 0.007 nan 8.280 nan 0.000 0.498 478 K N -1.265 119.162 120.400 0.046 0.000 2.296 478 K HA -0.108 4.209 4.320 -0.005 0.000 0.200 478 K C 0.642 177.238 176.600 -0.008 0.000 1.048 478 K CA 0.167 56.441 56.287 -0.021 0.000 0.966 478 K CB -0.320 32.214 32.500 0.057 0.000 0.754 478 K HN 0.240 nan 8.250 nan 0.000 0.466 479 Y N 0.000 120.257 120.300 -0.072 0.000 2.660 479 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 479 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 479 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758