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 2rd5_1_B DATA FIRST_RESID 15 DATA SEQUENCE SPDYRVEILS ESLPFIQKFR GKTIVVKYGG AAMTSPELKS SVVSDLVLLA DATA SEQUENCE CVGLRPILVH GGGPDINRYL KQLNIPAEFR DGLRVTDATT MEIVSMVLVG DATA SEQUENCE KVNKNLVSLI NAAGATAVGL SGHDGRLLTA RPVPNSAQLG FVGEVARVDP DATA SEQUENCE SVLRPLVDYG YIPVIASVAA DDSGQAYNIN ADTVAGELAA ALGAEKLILL DATA SEQUENCE TDVAGILENK EDPSSLIKEI DIKGVKKMIE DGKVAGGMIP KVKCCIRSLA DATA SEQUENCE QGVKTASIID GRRQHSLLHE IMSDEGAGTM ITG 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.650 174.600 0.084 0.000 1.055 15 S CA 0.000 58.231 58.200 0.051 0.000 1.107 15 S CB 0.000 63.223 63.200 0.038 0.000 0.593 16 P HA -0.042 nan 4.420 nan 0.000 0.218 16 P C 0.937 178.271 177.300 0.057 0.000 1.148 16 P CA 1.105 64.234 63.100 0.048 0.000 0.822 16 P CB 0.021 31.739 31.700 0.030 0.000 0.784 17 D N -2.099 118.344 120.400 0.071 0.000 2.178 17 D HA -0.165 4.475 4.640 0.000 0.000 0.202 17 D C 1.671 178.034 176.300 0.105 0.000 0.974 17 D CA 0.991 55.035 54.000 0.074 0.000 0.841 17 D CB -0.325 40.520 40.800 0.076 0.000 0.953 17 D HN 0.125 nan 8.370 nan 0.000 0.478 18 Y N 1.057 121.357 120.300 -0.001 0.000 2.314 18 Y HA 0.095 4.645 4.550 0.000 0.000 0.294 18 Y C 2.392 178.291 175.900 -0.002 0.000 1.119 18 Y CA 0.952 59.051 58.100 -0.000 0.000 1.179 18 Y CB 0.136 38.596 38.460 0.000 0.000 1.025 18 Y HN -0.174 nan 8.280 nan 0.000 0.541 19 R N -0.945 119.615 120.500 0.101 0.000 2.081 19 R HA -0.145 4.195 4.340 0.000 0.000 0.235 19 R C 2.119 178.398 176.300 -0.034 0.000 1.131 19 R CA 1.630 57.747 56.100 0.028 0.000 0.960 19 R CB -0.747 29.579 30.300 0.044 0.000 0.856 19 R HN 0.213 nan 8.270 nan 0.000 0.436 20 V N 1.882 121.780 119.914 -0.026 0.000 2.427 20 V HA -0.245 3.875 4.120 0.000 0.000 0.248 20 V C 2.343 178.398 176.094 -0.066 0.000 1.051 20 V CA 2.185 64.464 62.300 -0.036 0.000 1.048 20 V CB -0.487 31.326 31.823 -0.018 0.000 0.666 20 V HN 0.496 nan 8.190 nan 0.000 0.456 21 E N 0.080 120.218 120.200 -0.104 0.000 2.274 21 E HA -0.152 4.198 4.350 0.000 0.000 0.194 21 E C 2.014 178.515 176.600 -0.165 0.000 0.996 21 E CA 1.367 57.685 56.400 -0.136 0.000 0.840 21 E CB -0.317 29.282 29.700 -0.169 0.000 0.772 21 E HN 0.592 nan 8.360 nan 0.000 0.491 22 I N 0.808 121.260 120.570 -0.197 0.000 2.353 22 I HA -0.171 3.999 4.170 0.000 0.000 0.248 22 I C 2.505 178.569 176.117 -0.088 0.000 1.119 22 I CA 0.551 61.755 61.300 -0.160 0.000 1.417 22 I CB -0.146 37.760 38.000 -0.157 0.000 1.078 22 I HN 0.253 nan 8.210 nan 0.000 0.421 23 L N 0.605 121.785 121.223 -0.072 0.000 2.017 23 L HA -0.239 4.101 4.340 0.000 0.000 0.208 23 L C 2.763 179.614 176.870 -0.033 0.000 1.073 23 L CA 2.125 56.936 54.840 -0.049 0.000 0.745 23 L CB -0.234 41.801 42.059 -0.041 0.000 0.894 23 L HN 0.374 nan 8.230 nan 0.000 0.432 24 S N -1.584 114.093 115.700 -0.038 0.000 2.481 24 S HA -0.174 4.296 4.470 0.000 0.000 0.231 24 S C 1.541 176.136 174.600 -0.009 0.000 0.996 24 S CA 0.874 59.059 58.200 -0.024 0.000 0.942 24 S CB -0.267 62.914 63.200 -0.032 0.000 0.768 24 S HN 0.512 nan 8.310 nan 0.000 0.520 25 E N 0.906 121.100 120.200 -0.011 0.000 2.347 25 E HA 0.050 4.400 4.350 0.000 0.000 0.196 25 E C 1.419 178.096 176.600 0.128 0.000 1.008 25 E CA 0.724 57.144 56.400 0.033 0.000 0.852 25 E CB -0.020 29.682 29.700 0.003 0.000 0.783 25 E HN 0.571 nan 8.360 nan 0.000 0.505 26 S N 0.751 116.507 115.700 0.094 0.000 2.562 26 S HA 0.031 4.501 4.470 0.000 0.000 0.221 26 S C 1.659 176.370 174.600 0.186 0.000 0.975 26 S CA -0.062 58.239 58.200 0.168 0.000 0.918 26 S CB 0.078 63.302 63.200 0.040 0.000 0.772 26 S HN 0.293 nan 8.310 nan 0.000 0.531 27 L N 2.082 123.357 121.223 0.087 0.000 1.990 27 L HA -0.125 4.215 4.340 0.000 0.000 0.213 27 L C -1.013 175.846 176.870 -0.017 0.000 1.072 27 L CA 1.968 56.823 54.840 0.025 0.000 0.755 27 L CB -1.432 40.622 42.059 -0.009 0.000 0.889 27 L HN 0.226 nan 8.230 nan 0.000 0.432 28 P HA -0.140 nan 4.420 nan 0.000 0.220 28 P C 1.312 178.415 177.300 -0.329 0.000 1.148 28 P CA 1.425 64.366 63.100 -0.266 0.000 0.803 28 P CB -0.045 31.398 31.700 -0.427 0.000 0.782 29 F N -1.155 118.754 119.950 -0.067 0.000 2.206 29 F HA -0.015 4.513 4.527 0.000 0.000 0.298 29 F C 2.287 178.062 175.800 -0.041 0.000 1.090 29 F CA 0.844 58.810 58.000 -0.057 0.000 1.323 29 F CB -1.133 37.855 39.000 -0.020 0.000 1.028 29 F HN -0.203 nan 8.300 nan 0.000 0.492 30 I N 0.425 121.078 120.570 0.138 0.000 2.179 30 I HA -0.304 3.866 4.170 0.000 0.000 0.242 30 I C 2.591 178.721 176.117 0.021 0.000 1.088 30 I CA 1.643 62.989 61.300 0.077 0.000 1.357 30 I CB -0.635 37.395 38.000 0.050 0.000 1.051 30 I HN 0.244 nan 8.210 nan 0.000 0.409 31 Q N 0.975 120.753 119.800 -0.036 0.000 2.378 31 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 31 Q C 1.993 177.915 176.000 -0.130 0.000 0.954 31 Q CA 0.862 56.625 55.803 -0.066 0.000 0.901 31 Q CB -0.308 28.386 28.738 -0.074 0.000 0.981 31 Q HN 0.433 nan 8.270 nan 0.000 0.483 32 K N 0.454 120.713 120.400 -0.235 0.000 2.057 32 K HA -0.096 4.224 4.320 0.000 0.000 0.207 32 K C 0.180 176.427 176.600 -0.589 0.000 1.049 32 K CA 1.196 57.186 56.287 -0.495 0.000 0.931 32 K CB 0.129 32.183 32.500 -0.743 0.000 0.714 32 K HN 0.247 nan 8.250 nan 0.000 0.440 33 F N 0.643 120.601 119.950 0.013 0.000 2.735 33 F HA 0.279 4.806 4.527 0.000 0.000 0.304 33 F C 0.202 176.009 175.800 0.011 0.000 1.119 33 F CA -0.720 57.289 58.000 0.015 0.000 1.280 33 F CB 0.081 39.096 39.000 0.025 0.000 0.994 33 F HN -0.139 nan 8.300 nan 0.000 0.520 34 R N 0.917 121.478 120.500 0.102 0.000 2.523 34 R HA 0.244 4.584 4.340 0.000 0.000 0.281 34 R C 1.407 177.749 176.300 0.070 0.000 0.969 34 R CA 1.411 57.552 56.100 0.068 0.000 1.093 34 R CB -0.044 30.269 30.300 0.022 0.000 0.917 34 R HN 0.578 nan 8.270 nan 0.000 0.408 35 G N 2.888 111.725 108.800 0.061 0.000 2.162 35 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 35 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 35 G C -0.262 174.673 174.900 0.059 0.000 0.976 35 G CA 0.373 45.502 45.100 0.049 0.000 0.655 35 G HN 0.549 nan 8.290 nan 0.000 0.533 36 K N 1.028 121.479 120.400 0.084 0.000 2.143 36 K HA 0.469 4.789 4.320 0.000 0.000 0.272 36 K C 0.235 176.861 176.600 0.044 0.000 1.001 36 K CA -0.217 56.116 56.287 0.077 0.000 0.915 36 K CB 1.122 33.697 32.500 0.125 0.000 1.047 36 K HN 0.116 nan 8.250 nan 0.000 0.458 37 T N 3.631 118.201 114.554 0.027 0.000 2.794 37 T HA 0.315 4.665 4.350 0.000 0.000 0.296 37 T C 0.268 174.963 174.700 -0.008 0.000 0.949 37 T CA -0.323 61.785 62.100 0.014 0.000 1.101 37 T CB 0.245 69.122 68.868 0.016 0.000 0.905 37 T HN 0.203 nan 8.240 nan 0.000 0.516 38 I N 4.057 124.620 120.570 -0.012 0.000 2.418 38 I HA 0.299 4.469 4.170 0.000 0.000 0.287 38 I C -0.120 175.989 176.117 -0.013 0.000 1.008 38 I CA -0.968 60.312 61.300 -0.033 0.000 1.104 38 I CB 1.613 39.584 38.000 -0.048 0.000 1.264 38 I HN 0.303 nan 8.210 nan 0.000 0.438 39 V N 7.177 127.083 119.914 -0.013 0.000 2.385 39 V HA 0.274 4.394 4.120 0.000 0.000 0.269 39 V C 0.244 176.341 176.094 0.005 0.000 1.043 39 V CA -0.528 61.773 62.300 0.003 0.000 0.906 39 V CB 1.661 33.487 31.823 0.004 0.000 0.995 39 V HN 0.424 nan 8.190 nan 0.000 0.467 40 V N 5.959 125.884 119.914 0.019 0.000 2.347 40 V HA 0.391 4.511 4.120 0.000 0.000 0.280 40 V C 0.267 176.399 176.094 0.063 0.000 1.021 40 V CA -0.791 61.525 62.300 0.026 0.000 0.847 40 V CB 1.537 33.366 31.823 0.011 0.000 0.990 40 V HN 0.725 nan 8.190 nan 0.000 0.444 41 K N 4.489 124.932 120.400 0.071 0.000 2.263 41 K HA 0.262 4.582 4.320 0.000 0.000 0.272 41 K C -1.520 175.194 176.600 0.189 0.000 1.033 41 K CA -0.617 55.736 56.287 0.109 0.000 0.884 41 K CB 0.935 33.475 32.500 0.068 0.000 1.107 41 K HN 0.594 nan 8.250 nan 0.000 0.460 42 Y N 3.363 123.702 120.300 0.064 0.000 2.518 42 Y HA 0.343 4.893 4.550 0.000 0.000 0.344 42 Y C 0.199 176.145 175.900 0.077 0.000 0.982 42 Y CA -1.171 56.969 58.100 0.068 0.000 1.234 42 Y CB 0.538 39.045 38.460 0.078 0.000 1.114 42 Y HN 0.713 nan 8.280 nan 0.000 0.515 43 G N 2.696 111.594 108.800 0.164 0.000 2.483 43 G HA2 0.319 4.279 3.960 0.000 0.000 0.248 43 G HA3 0.319 4.279 3.960 0.000 0.000 0.248 43 G C 0.986 175.806 174.900 -0.133 0.000 1.248 43 G CA -0.093 45.015 45.100 0.013 0.000 0.838 43 G HN 0.892 nan 8.290 nan 0.000 0.566 44 G N 1.339 110.083 108.800 -0.093 0.000 2.440 44 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 44 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 44 G C 1.940 176.778 174.900 -0.104 0.000 1.154 44 G CA 1.588 46.622 45.100 -0.109 0.000 0.767 44 G HN 0.990 nan 8.290 nan 0.000 0.552 45 A N 0.724 123.504 122.820 -0.067 0.000 2.070 45 A HA 0.369 4.689 4.320 0.000 0.000 0.220 45 A C 2.620 180.185 177.584 -0.033 0.000 1.159 45 A CA 1.941 53.948 52.037 -0.049 0.000 0.656 45 A CB -0.390 18.585 19.000 -0.042 0.000 0.800 45 A HN 0.759 nan 8.150 nan 0.000 0.453 46 A N -0.887 121.916 122.820 -0.029 0.000 2.123 46 A HA 0.265 4.585 4.320 0.000 0.000 0.214 46 A C 1.423 179.025 177.584 0.031 0.000 1.152 46 A CA 0.370 52.436 52.037 0.049 0.000 0.728 46 A CB -0.386 18.735 19.000 0.200 0.000 0.814 46 A HN 0.476 nan 8.150 nan 0.000 0.464 47 M N 1.657 121.187 119.600 -0.118 0.000 3.709 47 M HA 0.048 4.528 4.480 0.000 0.000 0.202 47 M C 1.118 177.395 176.300 -0.038 0.000 1.360 47 M CA 0.397 55.626 55.300 -0.117 0.000 1.600 47 M CB -0.316 32.119 32.600 -0.275 0.000 1.061 47 M HN 0.456 nan 8.290 nan 0.000 0.575 48 T N -3.679 110.875 114.554 0.001 0.000 3.100 48 T HA 0.101 4.451 4.350 0.000 0.000 0.253 48 T C 0.684 175.386 174.700 0.004 0.000 1.118 48 T CA 0.130 62.229 62.100 -0.002 0.000 1.058 48 T CB 0.182 69.050 68.868 0.002 0.000 0.953 48 T HN 0.418 nan 8.240 nan 0.000 0.515 49 S N 0.515 116.225 115.700 0.017 0.000 2.533 49 S HA 0.530 5.000 4.470 0.000 0.000 0.271 49 S C -2.707 171.910 174.600 0.028 0.000 1.143 49 S CA -1.189 57.022 58.200 0.017 0.000 0.891 49 S CB 2.008 65.216 63.200 0.015 0.000 1.105 49 S HN -0.139 nan 8.310 nan 0.000 0.468 50 P HA 0.004 nan 4.420 nan 0.000 0.217 50 P C 0.849 178.167 177.300 0.030 0.000 1.150 50 P CA 1.152 64.267 63.100 0.026 0.000 0.832 50 P CB 0.123 31.834 31.700 0.017 0.000 0.787 51 E N -0.758 119.455 120.200 0.021 0.000 2.077 51 E HA -0.117 4.233 4.350 0.000 0.000 0.193 51 E C 1.918 178.526 176.600 0.013 0.000 0.989 51 E CA 0.855 57.264 56.400 0.015 0.000 0.800 51 E CB -0.921 28.782 29.700 0.006 0.000 0.746 51 E HN 0.079 nan 8.360 nan 0.000 0.452 52 L N 0.833 122.070 121.223 0.023 0.000 2.109 52 L HA -0.082 4.258 4.340 0.000 0.000 0.207 52 L C 1.885 178.804 176.870 0.082 0.000 1.086 52 L CA 1.582 56.441 54.840 0.032 0.000 0.760 52 L CB -0.749 41.340 42.059 0.048 0.000 0.910 52 L HN 0.130 nan 8.230 nan 0.000 0.437 53 K N -0.191 120.282 120.400 0.122 0.000 2.026 53 K HA -0.150 4.170 4.320 0.000 0.000 0.208 53 K C 2.130 178.791 176.600 0.102 0.000 1.048 53 K CA 1.794 58.193 56.287 0.188 0.000 0.929 53 K CB -0.075 32.513 32.500 0.145 0.000 0.713 53 K HN 0.370 nan 8.250 nan 0.000 0.439 54 S N -0.112 115.622 115.700 0.057 0.000 2.489 54 S HA -0.048 4.422 4.470 0.000 0.000 0.228 54 S C 2.050 176.662 174.600 0.022 0.000 0.995 54 S CA 1.177 59.399 58.200 0.037 0.000 0.934 54 S CB 0.237 63.458 63.200 0.033 0.000 0.771 54 S HN 0.142 nan 8.310 nan 0.000 0.522 55 S N 0.753 116.456 115.700 0.005 0.000 2.371 55 S HA 0.003 4.473 4.470 0.000 0.000 0.224 55 S C 1.777 176.358 174.600 -0.031 0.000 1.029 55 S CA 1.190 59.380 58.200 -0.016 0.000 0.978 55 S CB -0.552 62.592 63.200 -0.094 0.000 0.833 55 S HN 0.436 nan 8.310 nan 0.000 0.466 56 V N 2.369 122.227 119.914 -0.092 0.000 2.358 56 V HA -0.108 4.012 4.120 0.000 0.000 0.246 56 V C 2.587 178.586 176.094 -0.159 0.000 1.047 56 V CA 1.710 63.882 62.300 -0.212 0.000 1.035 56 V CB -0.725 30.756 31.823 -0.570 0.000 0.658 56 V HN 0.653 nan 8.190 nan 0.000 0.452 57 V N -1.883 117.980 119.914 -0.085 0.000 2.626 57 V HA -0.167 3.953 4.120 0.000 0.000 0.252 57 V C 2.378 178.467 176.094 -0.007 0.000 1.067 57 V CA 2.366 64.647 62.300 -0.032 0.000 1.081 57 V CB -0.462 31.370 31.823 0.015 0.000 0.686 57 V HN 0.487 nan 8.190 nan 0.000 0.468 58 S N 0.682 116.386 115.700 0.008 0.000 2.356 58 S HA -0.244 4.226 4.470 0.000 0.000 0.223 58 S C 1.743 176.356 174.600 0.023 0.000 1.032 58 S CA 2.023 60.240 58.200 0.028 0.000 1.005 58 S CB -0.679 62.558 63.200 0.061 0.000 0.867 58 S HN 0.782 nan 8.310 nan 0.000 0.449 59 D N 0.971 121.389 120.400 0.029 0.000 2.117 59 D HA -0.071 4.569 4.640 0.000 0.000 0.197 59 D C 1.912 178.207 176.300 -0.009 0.000 0.987 59 D CA 0.827 54.837 54.000 0.018 0.000 0.829 59 D CB -0.529 40.286 40.800 0.025 0.000 0.961 59 D HN 0.354 nan 8.370 nan 0.000 0.460 60 L N 0.454 121.663 121.223 -0.023 0.000 2.027 60 L HA -0.132 4.208 4.340 0.000 0.000 0.206 60 L C 2.305 179.176 176.870 0.002 0.000 1.074 60 L CA 1.021 55.852 54.840 -0.016 0.000 0.745 60 L CB -0.144 41.900 42.059 -0.024 0.000 0.898 60 L HN -0.142 nan 8.230 nan 0.000 0.433 61 V N -0.355 119.562 119.914 0.006 0.000 2.343 61 V HA -0.290 3.830 4.120 0.000 0.000 0.247 61 V C 2.429 178.527 176.094 0.007 0.000 1.051 61 V CA 1.677 63.985 62.300 0.013 0.000 1.036 61 V CB -0.719 31.114 31.823 0.016 0.000 0.654 61 V HN 0.454 nan 8.190 nan 0.000 0.451 62 L N -0.132 121.090 121.223 -0.000 0.000 2.043 62 L HA -0.209 4.131 4.340 0.000 0.000 0.212 62 L C 2.286 179.155 176.870 -0.001 0.000 1.075 62 L CA 2.212 57.047 54.840 -0.008 0.000 0.752 62 L CB -0.701 41.343 42.059 -0.025 0.000 0.891 62 L HN 0.313 nan 8.230 nan 0.000 0.432 63 L N -0.420 120.806 121.223 0.004 0.000 2.093 63 L HA -0.161 4.179 4.340 0.000 0.000 0.208 63 L C 2.825 179.707 176.870 0.021 0.000 1.085 63 L CA 1.043 55.892 54.840 0.016 0.000 0.755 63 L CB -0.756 41.313 42.059 0.016 0.000 0.904 63 L HN 0.305 nan 8.230 nan 0.000 0.435 64 A N -0.760 122.070 122.820 0.018 0.000 1.873 64 A HA -0.206 4.114 4.320 0.000 0.000 0.215 64 A C 2.352 179.944 177.584 0.013 0.000 1.186 64 A CA 1.688 53.736 52.037 0.019 0.000 0.616 64 A CB -1.114 17.898 19.000 0.021 0.000 0.823 64 A HN 0.514 nan 8.150 nan 0.000 0.442 65 C N -1.402 117.903 119.300 0.008 0.000 2.432 65 C HA 0.010 4.470 4.460 0.000 0.000 0.282 65 C C 2.420 177.412 174.990 0.003 0.000 1.388 65 C CA 0.927 59.947 59.018 0.003 0.000 1.777 65 C CB -1.004 26.735 27.740 -0.001 0.000 1.882 65 C HN 0.407 nan 8.230 nan 0.000 0.520 66 V N 0.136 120.056 119.914 0.009 0.000 3.649 66 V HA 0.260 4.380 4.120 0.000 0.000 0.275 66 V C 1.722 177.829 176.094 0.022 0.000 1.281 66 V CA 1.578 63.886 62.300 0.014 0.000 1.143 66 V CB -0.133 31.700 31.823 0.017 0.000 0.892 66 V HN 0.698 nan 8.190 nan 0.000 0.441 67 G N -0.422 108.391 108.800 0.022 0.000 2.192 67 G HA2 -0.161 3.799 3.960 0.000 0.000 0.193 67 G HA3 -0.161 3.799 3.960 0.000 0.000 0.193 67 G C -0.140 174.784 174.900 0.039 0.000 0.999 67 G CA -0.094 45.021 45.100 0.025 0.000 0.659 67 G HN 0.325 nan 8.290 nan 0.000 0.503 68 L N 0.191 121.442 121.223 0.047 0.000 2.479 68 L HA 0.693 5.033 4.340 0.000 0.000 0.249 68 L C 1.256 178.150 176.870 0.040 0.000 1.178 68 L CA -0.338 54.535 54.840 0.056 0.000 0.811 68 L CB 0.562 42.660 42.059 0.065 0.000 1.187 68 L HN 0.114 nan 8.230 nan 0.000 0.480 69 R N 1.575 122.098 120.500 0.038 0.000 2.587 69 R HA 0.301 4.641 4.340 0.000 0.000 0.283 69 R C -2.421 173.897 176.300 0.029 0.000 1.472 69 R CA -1.539 54.581 56.100 0.033 0.000 1.578 69 R CB 0.604 30.924 30.300 0.034 0.000 1.130 69 R HN 0.352 nan 8.270 nan 0.000 0.602 70 P HA 0.204 nan 4.420 nan 0.000 0.280 70 P C -0.388 176.934 177.300 0.037 0.000 1.244 70 P CA -0.175 62.940 63.100 0.025 0.000 0.784 70 P CB 1.256 32.968 31.700 0.021 0.000 0.913 71 I N 3.726 124.317 120.570 0.035 0.000 2.406 71 I HA 0.341 4.511 4.170 0.000 0.000 0.290 71 I C 0.318 176.466 176.117 0.053 0.000 0.999 71 I CA -0.889 60.439 61.300 0.046 0.000 1.124 71 I CB 1.643 39.666 38.000 0.038 0.000 1.289 71 I HN 0.300 nan 8.210 nan 0.000 0.441 72 L N 6.893 128.160 121.223 0.073 0.000 2.264 72 L HA 0.525 4.865 4.340 0.000 0.000 0.289 72 L C -0.710 176.232 176.870 0.119 0.000 1.044 72 L CA -0.493 54.408 54.840 0.101 0.000 0.807 72 L CB 1.587 43.720 42.059 0.122 0.000 1.192 72 L HN 0.291 nan 8.230 nan 0.000 0.425 73 V N 4.394 124.374 119.914 0.109 0.000 2.581 73 V HA 0.508 4.628 4.120 0.000 0.000 0.303 73 V C -0.179 176.000 176.094 0.141 0.000 1.041 73 V CA -0.679 61.664 62.300 0.073 0.000 0.907 73 V CB 1.655 33.488 31.823 0.017 0.000 0.994 73 V HN 0.781 nan 8.190 nan 0.000 0.442 74 H N 1.679 120.791 119.070 0.071 0.000 2.894 74 H HA 0.809 5.365 4.556 0.000 0.000 0.368 74 H C -0.159 175.180 175.328 0.019 0.000 1.181 74 H CA -0.360 55.723 56.048 0.058 0.000 1.146 74 H CB 2.236 32.027 29.762 0.048 0.000 1.839 74 H HN 0.706 nan 8.280 nan 0.000 0.557 75 G N -1.354 107.502 108.800 0.093 0.000 2.940 75 G HA2 0.493 4.453 3.960 0.000 0.000 0.164 75 G HA3 0.493 4.453 3.960 0.000 0.000 0.164 75 G C 0.053 175.033 174.900 0.133 0.000 1.326 75 G CA -0.833 44.297 45.100 0.051 0.000 1.020 75 G HN 1.099 nan 8.290 nan 0.000 0.586 76 G N -1.900 106.940 108.800 0.067 0.000 4.657 76 G HA2 0.374 4.334 3.960 0.000 0.000 0.224 76 G HA3 0.374 4.334 3.960 0.000 0.000 0.224 76 G C 0.962 175.900 174.900 0.065 0.000 1.018 76 G CA 0.651 45.788 45.100 0.061 0.000 1.236 76 G HN 1.219 nan 8.290 nan 0.000 0.677 77 G N 1.705 110.538 108.800 0.055 0.000 2.529 77 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 77 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 77 G C 0.127 175.076 174.900 0.082 0.000 1.177 77 G CA 1.978 47.129 45.100 0.084 0.000 0.773 77 G HN 0.465 nan 8.290 nan 0.000 0.573 78 P HA 0.047 nan 4.420 nan 0.000 0.219 78 P C 1.282 178.612 177.300 0.050 0.000 1.150 78 P CA 1.011 64.127 63.100 0.027 0.000 0.814 78 P CB 0.100 31.795 31.700 -0.010 0.000 0.787 79 D N -0.395 120.041 120.400 0.060 0.000 2.117 79 D HA -0.104 4.536 4.640 0.000 0.000 0.197 79 D C 1.998 178.406 176.300 0.181 0.000 0.987 79 D CA 1.088 55.150 54.000 0.103 0.000 0.829 79 D CB -0.333 40.524 40.800 0.095 0.000 0.961 79 D HN 0.180 nan 8.370 nan 0.000 0.460 80 I N 1.506 122.170 120.570 0.156 0.000 2.127 80 I HA -0.290 3.880 4.170 0.000 0.000 0.241 80 I C 2.085 178.304 176.117 0.169 0.000 1.075 80 I CA 0.886 62.287 61.300 0.169 0.000 1.334 80 I CB -0.336 37.747 38.000 0.139 0.000 1.040 80 I HN -0.091 nan 8.210 nan 0.000 0.405 81 N N 0.926 119.716 118.700 0.151 0.000 2.094 81 N HA -0.205 4.535 4.740 0.000 0.000 0.191 81 N C 1.907 177.463 175.510 0.077 0.000 1.023 81 N CA 1.398 54.528 53.050 0.133 0.000 0.857 81 N CB -0.422 38.151 38.487 0.143 0.000 1.013 81 N HN 0.303 nan 8.380 nan 0.000 0.426 82 R N -0.682 119.842 120.500 0.039 0.000 2.091 82 R HA -0.111 4.229 4.340 0.000 0.000 0.238 82 R C 1.859 178.089 176.300 -0.117 0.000 1.136 82 R CA 1.257 57.319 56.100 -0.063 0.000 0.959 82 R CB -0.308 29.914 30.300 -0.129 0.000 0.856 82 R HN 0.343 nan 8.270 nan 0.000 0.437 83 Y N 0.548 120.859 120.300 0.019 0.000 2.263 83 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 83 Y C 2.095 178.002 175.900 0.011 0.000 1.130 83 Y CA 1.007 59.114 58.100 0.012 0.000 1.179 83 Y CB -0.137 38.329 38.460 0.010 0.000 0.998 83 Y HN -0.011 nan 8.280 nan 0.000 0.532 84 L N -0.404 120.909 121.223 0.151 0.000 2.012 84 L HA -0.267 4.073 4.340 0.000 0.000 0.210 84 L C 2.432 179.333 176.870 0.052 0.000 1.073 84 L CA 1.324 56.215 54.840 0.086 0.000 0.748 84 L CB -0.585 41.513 42.059 0.065 0.000 0.891 84 L HN 0.101 nan 8.230 nan 0.000 0.431 85 K N -0.042 120.378 120.400 0.034 0.000 2.020 85 K HA -0.203 4.117 4.320 0.000 0.000 0.212 85 K C 2.148 178.748 176.600 0.000 0.000 1.050 85 K CA 1.366 57.659 56.287 0.010 0.000 0.929 85 K CB -0.423 32.073 32.500 -0.007 0.000 0.714 85 K HN 0.351 nan 8.250 nan 0.000 0.443 86 Q N 0.441 120.231 119.800 -0.017 0.000 2.084 86 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 86 Q C 2.190 178.205 176.000 0.025 0.000 0.978 86 Q CA 1.104 56.897 55.803 -0.017 0.000 0.844 86 Q CB -0.132 28.567 28.738 -0.064 0.000 0.898 86 Q HN 0.337 nan 8.270 nan 0.000 0.426 87 L N 0.444 121.700 121.223 0.055 0.000 2.599 87 L HA 0.030 4.370 4.340 0.000 0.000 0.230 87 L C 0.268 177.157 176.870 0.032 0.000 1.141 87 L CA -0.113 54.760 54.840 0.054 0.000 0.877 87 L CB -0.150 41.954 42.059 0.075 0.000 1.009 87 L HN 0.202 nan 8.230 nan 0.000 0.447 88 N N 0.772 119.487 118.700 0.024 0.000 2.780 88 N HA -0.197 4.543 4.740 0.000 0.000 0.248 88 N C -0.630 174.889 175.510 0.015 0.000 1.102 88 N CA 0.539 53.599 53.050 0.016 0.000 0.697 88 N CB -1.234 37.260 38.487 0.012 0.000 1.028 88 N HN 0.279 nan 8.380 nan 0.000 0.554 89 I N 0.886 121.467 120.570 0.019 0.000 2.339 89 I HA 0.357 4.527 4.170 0.000 0.000 0.290 89 I C -1.820 174.301 176.117 0.007 0.000 0.994 89 I CA -1.920 59.387 61.300 0.012 0.000 1.191 89 I CB 1.459 39.467 38.000 0.014 0.000 1.343 89 I HN -0.057 nan 8.210 nan 0.000 0.458 90 P HA 0.141 nan 4.420 nan 0.000 0.266 90 P C -0.836 176.446 177.300 -0.031 0.000 1.195 90 P CA -0.095 63.000 63.100 -0.008 0.000 0.768 90 P CB 0.670 32.364 31.700 -0.010 0.000 0.838 91 A N 2.153 124.953 122.820 -0.033 0.000 2.356 91 A HA 0.711 5.031 4.320 0.000 0.000 0.323 91 A C -0.581 176.916 177.584 -0.145 0.000 1.119 91 A CA -0.427 51.543 52.037 -0.112 0.000 0.790 91 A CB 1.140 20.110 19.000 -0.049 0.000 1.273 91 A HN 0.562 nan 8.150 nan 0.000 0.452 92 E N 0.677 120.663 120.200 -0.358 0.000 2.335 92 E HA 0.632 4.982 4.350 0.000 0.000 0.280 92 E C -2.096 174.183 176.600 -0.535 0.000 0.918 92 E CA -0.427 55.817 56.400 -0.260 0.000 0.765 92 E CB 1.255 30.880 29.700 -0.124 0.000 1.218 92 E HN 0.461 nan 8.360 nan 0.000 0.425 93 F N 1.899 121.857 119.950 0.013 0.000 2.551 93 F HA 0.605 5.132 4.527 0.000 0.000 0.316 93 F C -0.114 175.692 175.800 0.010 0.000 1.089 93 F CA -0.795 57.213 58.000 0.013 0.000 0.915 93 F CB 2.258 41.266 39.000 0.013 0.000 1.186 93 F HN 0.272 nan 8.300 nan 0.000 0.456 94 R N 1.537 122.144 120.500 0.178 0.000 2.502 94 R HA 0.304 4.644 4.340 0.000 0.000 0.300 94 R C -1.344 175.013 176.300 0.095 0.000 0.984 94 R CA -0.833 55.329 56.100 0.104 0.000 0.882 94 R CB 1.393 31.726 30.300 0.055 0.000 1.180 94 R HN 0.652 nan 8.270 nan 0.000 0.444 95 D N 2.365 122.809 120.400 0.074 0.000 2.686 95 D HA -0.196 4.444 4.640 0.000 0.000 0.235 95 D C 0.845 177.182 176.300 0.062 0.000 1.160 95 D CA 1.958 55.990 54.000 0.053 0.000 0.645 95 D CB -0.812 40.010 40.800 0.037 0.000 1.039 95 D HN 1.104 nan 8.370 nan 0.000 0.423 96 G N -1.206 107.643 108.800 0.082 0.000 2.162 96 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 96 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 96 G C 0.259 175.249 174.900 0.149 0.000 0.976 96 G CA 0.521 45.665 45.100 0.073 0.000 0.655 96 G HN 0.505 nan 8.290 nan 0.000 0.533 97 L N -0.103 121.234 121.223 0.190 0.000 2.322 97 L HA 0.554 4.894 4.340 0.000 0.000 0.281 97 L C 0.885 177.885 176.870 0.216 0.000 1.014 97 L CA -1.115 53.836 54.840 0.183 0.000 0.815 97 L CB 1.769 43.886 42.059 0.097 0.000 1.247 97 L HN 0.186 nan 8.230 nan 0.000 0.421 98 R N 2.118 122.720 120.500 0.170 0.000 2.347 98 R HA 0.288 4.628 4.340 0.000 0.000 0.304 98 R C -0.810 175.422 176.300 -0.114 0.000 1.072 98 R CA -0.533 55.489 56.100 -0.129 0.000 0.980 98 R CB 0.923 31.153 30.300 -0.116 0.000 0.986 98 R HN 0.433 nan 8.270 nan 0.000 0.448 99 V N 5.071 124.872 119.914 -0.189 0.000 2.485 99 V HA 0.027 4.147 4.120 0.000 0.000 0.287 99 V C 0.038 176.077 176.094 -0.092 0.000 1.022 99 V CA 0.726 62.959 62.300 -0.111 0.000 1.067 99 V CB 1.115 32.870 31.823 -0.113 0.000 0.967 99 V HN 0.818 nan 8.190 nan 0.000 0.479 100 T N 4.579 119.124 114.554 -0.015 0.000 2.934 100 T HA 0.316 4.666 4.350 0.000 0.000 0.328 100 T C -0.291 174.495 174.700 0.142 0.000 1.068 100 T CA -0.795 61.333 62.100 0.047 0.000 1.018 100 T CB 0.646 69.569 68.868 0.091 0.000 1.009 100 T HN 0.870 nan 8.240 nan 0.000 0.471 101 D N 2.245 122.714 120.400 0.115 0.000 2.447 101 D HA 0.458 5.098 4.640 0.000 0.000 0.265 101 D C 1.560 177.998 176.300 0.230 0.000 1.250 101 D CA -0.701 53.420 54.000 0.202 0.000 1.046 101 D CB 0.354 41.209 40.800 0.092 0.000 1.095 101 D HN 0.322 nan 8.370 nan 0.000 0.555 102 A N -0.322 122.619 122.820 0.202 0.000 1.877 102 A HA -0.150 4.170 4.320 0.000 0.000 0.216 102 A C 2.160 179.686 177.584 -0.096 0.000 1.186 102 A CA 2.306 54.293 52.037 -0.084 0.000 0.620 102 A CB -1.374 17.581 19.000 -0.074 0.000 0.822 102 A HN 0.672 nan 8.150 nan 0.000 0.443 103 T N -0.143 114.393 114.554 -0.031 0.000 2.746 103 T HA -0.124 4.226 4.350 0.000 0.000 0.267 103 T C 1.975 176.655 174.700 -0.033 0.000 1.039 103 T CA 1.968 64.047 62.100 -0.035 0.000 1.142 103 T CB -0.590 68.270 68.868 -0.014 0.000 0.866 103 T HN 0.559 nan 8.240 nan 0.000 0.444 104 T N 1.876 116.422 114.554 -0.014 0.000 2.821 104 T HA -0.044 4.306 4.350 0.000 0.000 0.267 104 T C 1.959 176.647 174.700 -0.020 0.000 1.046 104 T CA 1.126 63.219 62.100 -0.010 0.000 1.139 104 T CB -0.337 68.527 68.868 -0.006 0.000 0.871 104 T HN 0.163 nan 8.240 nan 0.000 0.454 105 M N 1.748 121.324 119.600 -0.041 0.000 2.065 105 M HA -0.102 4.378 4.480 0.000 0.000 0.259 105 M C 2.158 178.409 176.300 -0.081 0.000 1.069 105 M CA 1.780 57.035 55.300 -0.075 0.000 1.110 105 M CB -0.527 31.951 32.600 -0.202 0.000 1.328 105 M HN 0.265 nan 8.290 nan 0.000 0.405 106 E N -0.276 119.863 120.200 -0.103 0.000 2.049 106 E HA -0.246 4.104 4.350 0.000 0.000 0.198 106 E C 1.899 178.457 176.600 -0.070 0.000 1.007 106 E CA 2.294 58.639 56.400 -0.092 0.000 0.809 106 E CB -0.396 29.248 29.700 -0.094 0.000 0.749 106 E HN 0.666 nan 8.360 nan 0.000 0.450 107 I N 0.173 120.709 120.570 -0.056 0.000 2.286 107 I HA -0.249 3.921 4.170 0.000 0.000 0.248 107 I C 2.355 178.450 176.117 -0.036 0.000 1.115 107 I CA 0.570 61.839 61.300 -0.052 0.000 1.392 107 I CB -0.119 37.869 38.000 -0.020 0.000 1.065 107 I HN 0.080 nan 8.210 nan 0.000 0.418 108 V N -0.235 119.671 119.914 -0.013 0.000 2.287 108 V HA -0.332 3.788 4.120 0.000 0.000 0.248 108 V C 2.600 178.699 176.094 0.009 0.000 1.053 108 V CA 2.338 64.645 62.300 0.013 0.000 1.027 108 V CB -0.614 31.224 31.823 0.025 0.000 0.646 108 V HN 0.470 nan 8.190 nan 0.000 0.447 109 S N 0.050 115.747 115.700 -0.004 0.000 2.356 109 S HA -0.226 4.244 4.470 0.000 0.000 0.223 109 S C 2.063 176.652 174.600 -0.018 0.000 1.032 109 S CA 2.226 60.428 58.200 0.005 0.000 1.005 109 S CB -0.293 62.905 63.200 -0.003 0.000 0.867 109 S HN 0.623 nan 8.310 nan 0.000 0.449 110 M N 0.138 119.704 119.600 -0.056 0.000 2.159 110 M HA -0.007 4.473 4.480 0.000 0.000 0.263 110 M C 2.022 178.264 176.300 -0.097 0.000 1.063 110 M CA 1.397 56.645 55.300 -0.087 0.000 1.110 110 M CB -0.913 31.612 32.600 -0.126 0.000 1.374 110 M HN 0.142 nan 8.290 nan 0.000 0.411 111 V N 1.642 121.500 119.914 -0.092 0.000 2.270 111 V HA -0.189 3.931 4.120 0.000 0.000 0.245 111 V C 2.599 178.701 176.094 0.014 0.000 1.043 111 V CA 1.598 63.858 62.300 -0.066 0.000 1.014 111 V CB -0.638 31.176 31.823 -0.014 0.000 0.645 111 V HN 0.476 nan 8.190 nan 0.000 0.447 112 L N -0.442 120.813 121.223 0.052 0.000 2.027 112 L HA -0.126 4.214 4.340 0.000 0.000 0.206 112 L C 2.384 179.352 176.870 0.164 0.000 1.074 112 L CA 1.241 56.160 54.840 0.132 0.000 0.745 112 L CB -0.587 41.539 42.059 0.110 0.000 0.898 112 L HN 0.217 nan 8.230 nan 0.000 0.433 113 V N -0.488 119.480 119.914 0.089 0.000 2.379 113 V HA -0.022 4.098 4.120 0.000 0.000 0.243 113 V C 2.437 178.550 176.094 0.031 0.000 1.035 113 V CA 1.710 64.057 62.300 0.078 0.000 1.035 113 V CB -0.805 31.050 31.823 0.054 0.000 0.673 113 V HN 0.501 nan 8.190 nan 0.000 0.457 114 G N -0.793 108.005 108.800 -0.004 0.000 2.494 114 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 114 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 114 G C 1.541 176.423 174.900 -0.030 0.000 1.140 114 G CA 0.673 45.756 45.100 -0.028 0.000 0.801 114 G HN 0.447 nan 8.290 nan 0.000 0.536 115 K N -0.226 120.158 120.400 -0.027 0.000 2.218 115 K HA 0.147 4.467 4.320 0.000 0.000 0.214 115 K C 2.452 179.033 176.600 -0.031 0.000 1.033 115 K CA 0.525 56.801 56.287 -0.018 0.000 0.949 115 K CB -0.118 32.383 32.500 0.003 0.000 0.993 115 K HN 0.023 nan 8.250 nan 0.000 0.464 116 V N 2.779 122.669 119.914 -0.040 0.000 2.270 116 V HA -0.253 3.867 4.120 0.000 0.000 0.245 116 V C 2.383 178.306 176.094 -0.286 0.000 1.043 116 V CA 2.043 64.259 62.300 -0.141 0.000 1.014 116 V CB -0.861 30.890 31.823 -0.119 0.000 0.645 116 V HN 0.512 nan 8.190 nan 0.000 0.447 117 N N 0.445 119.011 118.700 -0.222 0.000 2.061 117 N HA -0.227 4.514 4.740 0.000 0.000 0.193 117 N C 1.801 177.261 175.510 -0.083 0.000 1.030 117 N CA 1.525 54.480 53.050 -0.159 0.000 0.856 117 N CB -0.003 38.559 38.487 0.125 0.000 1.023 117 N HN 0.310 nan 8.380 nan 0.000 0.424 118 K N 1.234 121.608 120.400 -0.045 0.000 2.228 118 K HA -0.012 4.308 4.320 0.000 0.000 0.202 118 K C 1.651 178.234 176.600 -0.028 0.000 1.051 118 K CA 0.279 56.551 56.287 -0.025 0.000 0.960 118 K CB -0.917 31.573 32.500 -0.016 0.000 0.743 118 K HN 0.436 nan 8.250 nan 0.000 0.458 119 N N 0.894 119.568 118.700 -0.044 0.000 2.069 119 N HA -0.138 4.602 4.740 0.000 0.000 0.191 119 N C 1.732 177.228 175.510 -0.024 0.000 1.031 119 N CA 0.947 53.978 53.050 -0.032 0.000 0.852 119 N CB 0.053 38.516 38.487 -0.039 0.000 1.018 119 N HN 0.050 nan 8.380 nan 0.000 0.423 120 L N 0.532 121.722 121.223 -0.054 0.000 2.056 120 L HA -0.101 4.239 4.340 0.000 0.000 0.207 120 L C 2.503 179.379 176.870 0.010 0.000 1.078 120 L CA 0.577 55.409 54.840 -0.014 0.000 0.749 120 L CB -0.473 41.562 42.059 -0.040 0.000 0.901 120 L HN 0.059 nan 8.230 nan 0.000 0.433 121 V N -0.666 119.249 119.914 0.001 0.000 2.332 121 V HA -0.337 3.783 4.120 0.000 0.000 0.248 121 V C 2.757 178.863 176.094 0.021 0.000 1.055 121 V CA 2.192 64.503 62.300 0.018 0.000 1.038 121 V CB -0.454 31.375 31.823 0.010 0.000 0.651 121 V HN 0.474 nan 8.190 nan 0.000 0.450 122 S N -0.686 115.021 115.700 0.012 0.000 2.368 122 S HA -0.134 4.336 4.470 0.000 0.000 0.224 122 S C 1.912 176.525 174.600 0.022 0.000 1.029 122 S CA 1.233 59.442 58.200 0.015 0.000 0.988 122 S CB -0.235 62.970 63.200 0.008 0.000 0.838 122 S HN 0.333 nan 8.310 nan 0.000 0.462 123 L N 1.692 122.929 121.223 0.024 0.000 2.046 123 L HA 0.108 4.448 4.340 0.000 0.000 0.208 123 L C 2.159 179.049 176.870 0.034 0.000 1.077 123 L CA 1.484 56.342 54.840 0.030 0.000 0.747 123 L CB -1.012 41.069 42.059 0.037 0.000 0.896 123 L HN 0.403 nan 8.230 nan 0.000 0.432 124 I N -0.478 120.115 120.570 0.038 0.000 2.226 124 I HA -0.294 3.876 4.170 0.000 0.000 0.245 124 I C 1.927 178.071 176.117 0.046 0.000 1.100 124 I CA 0.867 62.192 61.300 0.043 0.000 1.374 124 I CB -0.353 37.678 38.000 0.052 0.000 1.057 124 I HN 0.319 nan 8.210 nan 0.000 0.413 125 N N 1.176 119.904 118.700 0.046 0.000 2.289 125 N HA -0.100 4.640 4.740 0.000 0.000 0.184 125 N C 1.653 177.186 175.510 0.039 0.000 1.016 125 N CA 1.426 54.505 53.050 0.049 0.000 0.872 125 N CB -0.261 38.253 38.487 0.045 0.000 0.973 125 N HN 0.347 nan 8.380 nan 0.000 0.433 126 A N -0.271 122.569 122.820 0.032 0.000 2.251 126 A HA 0.405 4.725 4.320 0.000 0.000 0.209 126 A C 1.647 179.247 177.584 0.026 0.000 1.187 126 A CA 0.677 52.730 52.037 0.027 0.000 0.823 126 A CB 0.019 19.033 19.000 0.024 0.000 0.846 126 A HN 0.213 nan 8.150 nan 0.000 0.486 127 A N -1.407 121.431 122.820 0.029 0.000 2.460 127 A HA 0.476 4.796 4.320 0.000 0.000 0.258 127 A C 1.434 179.032 177.584 0.024 0.000 1.300 127 A CA 0.728 52.781 52.037 0.026 0.000 0.913 127 A CB -0.819 18.197 19.000 0.027 0.000 1.031 127 A HN 1.676 nan 8.150 nan 0.000 0.512 128 G N -1.946 106.870 108.800 0.026 0.000 2.137 128 G HA2 0.168 4.128 3.960 0.000 0.000 0.237 128 G HA3 0.168 4.128 3.960 0.000 0.000 0.237 128 G C 0.301 175.216 174.900 0.026 0.000 1.002 128 G CA 0.403 45.517 45.100 0.023 0.000 0.702 128 G HN 1.709 nan 8.290 nan 0.000 0.515 129 A N -1.402 121.440 122.820 0.037 0.000 2.475 129 A HA 1.003 5.323 4.320 0.000 0.000 0.281 129 A C -0.111 177.518 177.584 0.075 0.000 1.263 129 A CA 0.234 52.299 52.037 0.046 0.000 0.776 129 A CB 1.422 20.450 19.000 0.046 0.000 1.347 129 A HN 0.916 nan 8.150 nan 0.000 0.443 130 T N 0.590 115.211 114.554 0.112 0.000 2.879 130 T HA 0.681 5.031 4.350 0.000 0.000 0.290 130 T C -0.313 174.532 174.700 0.242 0.000 0.993 130 T CA 0.170 62.384 62.100 0.191 0.000 0.975 130 T CB 1.418 70.464 68.868 0.296 0.000 0.981 130 T HN 1.306 nan 8.240 nan 0.000 0.439 131 A N 2.445 125.362 122.820 0.161 0.000 2.330 131 A HA 0.914 5.234 4.320 0.000 0.000 0.329 131 A C -0.749 176.859 177.584 0.041 0.000 1.135 131 A CA -0.721 51.390 52.037 0.122 0.000 0.817 131 A CB 1.197 20.245 19.000 0.080 0.000 1.269 131 A HN 0.669 nan 8.150 nan 0.000 0.469 132 V N 0.920 120.842 119.914 0.012 0.000 2.483 132 V HA 0.593 4.713 4.120 0.000 0.000 0.297 132 V C 0.633 176.722 176.094 -0.008 0.000 1.027 132 V CA -0.240 62.016 62.300 -0.072 0.000 0.855 132 V CB 1.617 33.335 31.823 -0.175 0.000 0.995 132 V HN 1.194 nan 8.190 nan 0.000 0.424 133 G N 5.251 114.048 108.800 -0.005 0.000 2.325 133 G HA2 0.692 4.652 3.960 0.000 0.000 0.298 133 G HA3 0.692 4.652 3.960 0.000 0.000 0.298 133 G C -0.940 173.977 174.900 0.029 0.000 1.134 133 G CA -0.298 44.823 45.100 0.034 0.000 0.876 133 G HN 0.567 nan 8.290 nan 0.000 0.452 134 L N 1.651 122.905 121.223 0.050 0.000 2.388 134 L HA 0.586 4.926 4.340 0.000 0.000 0.264 134 L C 0.473 177.376 176.870 0.055 0.000 0.998 134 L CA -0.996 53.868 54.840 0.041 0.000 0.817 134 L CB 2.471 44.545 42.059 0.025 0.000 1.338 134 L HN 0.676 nan 8.230 nan 0.000 0.414 135 S N -0.091 115.647 115.700 0.063 0.000 2.745 135 S HA 0.454 4.924 4.470 0.000 0.000 0.292 135 S C 1.062 175.679 174.600 0.029 0.000 1.133 135 S CA -0.038 58.200 58.200 0.064 0.000 0.998 135 S CB 1.492 64.780 63.200 0.147 0.000 1.087 135 S HN 0.782 nan 8.310 nan 0.000 0.551 136 G N -0.356 108.420 108.800 -0.040 0.000 2.462 136 G HA2 -0.166 3.795 3.960 0.000 0.000 0.220 136 G HA3 -0.166 3.795 3.960 0.000 0.000 0.220 136 G C 1.029 175.868 174.900 -0.101 0.000 1.121 136 G CA 0.957 45.999 45.100 -0.097 0.000 0.758 136 G HN 0.909 nan 8.290 nan 0.000 0.559 137 H N 0.519 119.592 119.070 0.005 0.000 2.353 137 H HA 0.015 4.571 4.556 0.000 0.000 0.300 137 H C 0.428 175.755 175.328 -0.002 0.000 1.090 137 H CA 1.029 57.078 56.048 0.003 0.000 1.327 137 H CB 0.117 29.877 29.762 -0.002 0.000 1.383 137 H HN 0.259 nan 8.280 nan 0.000 0.508 138 D N 0.319 120.792 120.400 0.121 0.000 2.343 138 D HA 0.121 4.761 4.640 0.000 0.000 0.255 138 D C 1.174 177.493 176.300 0.032 0.000 1.187 138 D CA 0.954 54.992 54.000 0.062 0.000 0.875 138 D CB 1.060 41.886 40.800 0.043 0.000 1.136 138 D HN 0.610 nan 8.370 nan 0.000 0.469 139 G N 3.420 112.234 108.800 0.023 0.000 2.166 139 G HA2 -0.432 3.528 3.960 0.000 0.000 0.260 139 G HA3 -0.432 3.528 3.960 0.000 0.000 0.260 139 G C 0.788 175.697 174.900 0.014 0.000 0.986 139 G CA 0.534 45.642 45.100 0.012 0.000 0.683 139 G HN 0.730 nan 8.290 nan 0.000 0.527 140 R N -2.001 118.513 120.500 0.023 0.000 3.422 140 R HA -0.243 4.097 4.340 0.000 0.000 0.267 140 R C 1.732 178.033 176.300 0.001 0.000 1.074 140 R CA 1.006 57.114 56.100 0.015 0.000 0.718 140 R CB -1.444 28.864 30.300 0.014 0.000 1.157 140 R HN 0.911 nan 8.270 nan 0.000 0.440 141 L N 0.106 121.328 121.223 -0.001 0.000 2.042 141 L HA -0.007 4.333 4.340 0.000 0.000 0.210 141 L C 0.553 177.411 176.870 -0.019 0.000 1.076 141 L CA 2.035 56.871 54.840 -0.007 0.000 0.749 141 L CB 0.131 42.187 42.059 -0.004 0.000 0.893 141 L HN 0.320 nan 8.230 nan 0.000 0.432 142 L N -0.897 120.304 121.223 -0.038 0.000 2.386 142 L HA 0.423 4.763 4.340 0.000 0.000 0.271 142 L C -0.476 176.359 176.870 -0.058 0.000 0.993 142 L CA -0.550 54.260 54.840 -0.049 0.000 0.819 142 L CB 1.897 43.918 42.059 -0.064 0.000 1.294 142 L HN -0.280 nan 8.230 nan 0.000 0.414 143 T N 1.840 116.367 114.554 -0.046 0.000 2.770 143 T HA 0.648 4.998 4.350 0.000 0.000 0.283 143 T C 0.071 174.736 174.700 -0.059 0.000 0.988 143 T CA -0.405 61.669 62.100 -0.043 0.000 0.957 143 T CB 1.682 70.534 68.868 -0.027 0.000 0.930 143 T HN 0.662 nan 8.240 nan 0.000 0.443 144 A N 3.464 126.245 122.820 -0.064 0.000 2.257 144 A HA 0.893 5.213 4.320 0.000 0.000 0.289 144 A C 0.219 177.676 177.584 -0.211 0.000 1.095 144 A CA -0.721 51.245 52.037 -0.118 0.000 0.836 144 A CB 0.707 19.667 19.000 -0.068 0.000 1.111 144 A HN 0.865 nan 8.150 nan 0.000 0.497 145 R N 0.548 120.834 120.500 -0.357 0.000 2.604 145 R HA 0.454 4.795 4.340 0.000 0.000 0.270 145 R C -3.279 172.679 176.300 -0.570 0.000 1.052 145 R CA -1.510 54.355 56.100 -0.393 0.000 0.902 145 R CB 2.173 32.356 30.300 -0.195 0.000 1.233 145 R HN 0.491 nan 8.270 nan 0.000 0.455 146 P HA -0.005 nan 4.420 nan 0.000 0.268 146 P C 0.264 177.460 177.300 -0.174 0.000 1.205 146 P CA -0.286 62.586 63.100 -0.381 0.000 0.771 146 P CB 0.820 32.456 31.700 -0.107 0.000 0.858 147 V N 0.772 120.629 119.914 -0.096 0.000 3.185 147 V HA 0.139 4.259 4.120 0.000 0.000 0.305 147 V C -1.453 174.616 176.094 -0.043 0.000 1.090 147 V CA -1.241 61.025 62.300 -0.056 0.000 1.107 147 V CB -0.705 31.103 31.823 -0.026 0.000 1.061 147 V HN 0.352 nan 8.190 nan 0.000 0.480 148 P HA -0.115 nan 4.420 nan 0.000 0.215 148 P C 0.557 177.841 177.300 -0.027 0.000 1.153 148 P CA 1.565 64.648 63.100 -0.029 0.000 0.853 148 P CB -0.267 31.419 31.700 -0.023 0.000 0.788 149 N N -1.039 117.646 118.700 -0.024 0.000 3.091 149 N HA 0.065 4.805 4.740 0.000 0.000 0.301 149 N C 0.468 175.958 175.510 -0.035 0.000 1.325 149 N CA 0.055 53.090 53.050 -0.025 0.000 1.143 149 N CB -0.631 37.845 38.487 -0.017 0.000 1.450 149 N HN -0.045 nan 8.380 nan 0.000 0.542 150 S N 0.551 116.225 115.700 -0.044 0.000 2.383 150 S HA -0.138 4.333 4.470 0.000 0.000 0.229 150 S C 1.973 176.514 174.600 -0.099 0.000 1.030 150 S CA 1.105 59.261 58.200 -0.073 0.000 1.002 150 S CB -0.205 62.950 63.200 -0.076 0.000 0.829 150 S HN 0.709 nan 8.310 nan 0.000 0.467 151 A N 0.764 123.540 122.820 -0.073 0.000 2.076 151 A HA -0.150 4.170 4.320 0.000 0.000 0.220 151 A C 2.087 179.635 177.584 -0.060 0.000 1.160 151 A CA 1.259 53.255 52.037 -0.068 0.000 0.653 151 A CB -0.299 18.674 19.000 -0.046 0.000 0.801 151 A HN 0.535 nan 8.150 nan 0.000 0.455 152 Q N -1.443 118.327 119.800 -0.051 0.000 2.387 152 Q HA 0.263 4.603 4.340 0.000 0.000 0.212 152 Q C 1.811 177.784 176.000 -0.045 0.000 0.925 152 Q CA 0.398 56.177 55.803 -0.041 0.000 0.901 152 Q CB 0.108 28.831 28.738 -0.025 0.000 1.020 152 Q HN 0.629 nan 8.270 nan 0.000 0.545 153 L N -0.351 120.845 121.223 -0.045 0.000 2.375 153 L HA 0.145 4.485 4.340 0.000 0.000 0.215 153 L C 1.241 178.080 176.870 -0.051 0.000 1.108 153 L CA 0.553 55.372 54.840 -0.034 0.000 0.830 153 L CB -0.200 41.854 42.059 -0.008 0.000 0.959 153 L HN 0.337 nan 8.230 nan 0.000 0.457 154 G N 0.609 109.339 108.800 -0.117 0.000 2.527 154 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 154 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 154 G C -0.093 174.659 174.900 -0.246 0.000 1.175 154 G CA 0.048 44.994 45.100 -0.257 0.000 0.962 154 G HN 0.098 nan 8.290 nan 0.000 0.560 155 F N 1.536 121.497 119.950 0.017 0.000 2.783 155 F HA 0.465 4.992 4.527 0.000 0.000 0.338 155 F C 1.081 176.988 175.800 0.178 0.000 1.178 155 F CA -0.080 57.925 58.000 0.008 0.000 1.343 155 F CB 0.122 38.974 39.000 -0.247 0.000 1.496 155 F HN 0.251 nan 8.300 nan 0.000 0.583 156 V N 0.656 120.746 119.914 0.292 0.000 2.432 156 V HA 0.618 4.738 4.120 0.000 0.000 0.275 156 V C 0.731 176.960 176.094 0.225 0.000 1.043 156 V CA -0.703 61.732 62.300 0.226 0.000 0.925 156 V CB 1.078 32.963 31.823 0.104 0.000 0.985 156 V HN 0.469 nan 8.190 nan 0.000 0.466 157 G N 2.973 111.875 108.800 0.171 0.000 2.441 157 G HA2 0.632 4.592 3.960 0.000 0.000 0.334 157 G HA3 0.632 4.592 3.960 0.000 0.000 0.334 157 G C -0.957 173.913 174.900 -0.049 0.000 1.161 157 G CA -0.322 44.761 45.100 -0.029 0.000 0.935 157 G HN 0.636 nan 8.290 nan 0.000 0.488 158 E N -0.129 120.003 120.200 -0.113 0.000 2.222 158 E HA 0.498 4.848 4.350 0.000 0.000 0.267 158 E C -0.488 176.061 176.600 -0.084 0.000 0.963 158 E CA -0.629 55.725 56.400 -0.077 0.000 0.837 158 E CB 1.846 31.500 29.700 -0.076 0.000 1.183 158 E HN 0.204 nan 8.360 nan 0.000 0.403 159 V N 3.824 123.703 119.914 -0.057 0.000 2.405 159 V HA 0.324 4.444 4.120 0.000 0.000 0.264 159 V C 0.911 176.972 176.094 -0.054 0.000 1.048 159 V CA 0.606 62.874 62.300 -0.053 0.000 0.966 159 V CB 0.264 32.064 31.823 -0.037 0.000 1.015 159 V HN 0.852 nan 8.190 nan 0.000 0.477 160 A N 6.067 128.850 122.820 -0.062 0.000 1.943 160 A HA 0.252 4.572 4.320 0.000 0.000 0.213 160 A C 1.058 178.620 177.584 -0.037 0.000 1.181 160 A CA 0.638 52.644 52.037 -0.053 0.000 0.653 160 A CB 0.242 19.205 19.000 -0.062 0.000 0.833 160 A HN 0.692 nan 8.150 nan 0.000 0.451 161 R N -1.304 119.176 120.500 -0.034 0.000 2.626 161 R HA 0.562 4.902 4.340 0.000 0.000 0.274 161 R C -1.993 174.294 176.300 -0.023 0.000 1.031 161 R CA -0.587 55.499 56.100 -0.024 0.000 0.898 161 R CB 2.390 32.679 30.300 -0.019 0.000 1.222 161 R HN 0.024 nan 8.270 nan 0.000 0.455 162 V N 1.541 121.445 119.914 -0.017 0.000 2.417 162 V HA 0.227 4.347 4.120 0.000 0.000 0.291 162 V C -0.659 175.430 176.094 -0.008 0.000 1.024 162 V CA -0.586 61.706 62.300 -0.014 0.000 0.861 162 V CB 1.760 33.576 31.823 -0.011 0.000 0.985 162 V HN 0.630 nan 8.190 nan 0.000 0.436 163 D N 6.774 127.170 120.400 -0.006 0.000 2.464 163 D HA 0.378 5.018 4.640 0.000 0.000 0.243 163 D C -1.653 174.649 176.300 0.003 0.000 1.104 163 D CA -1.971 52.029 54.000 -0.000 0.000 0.883 163 D CB 2.175 42.975 40.800 0.000 0.000 1.050 163 D HN 0.273 nan 8.370 nan 0.000 0.524 164 P HA 0.015 nan 4.420 nan 0.000 0.245 164 P C 1.000 178.309 177.300 0.016 0.000 1.212 164 P CA 0.076 63.183 63.100 0.011 0.000 0.774 164 P CB 0.501 32.208 31.700 0.013 0.000 0.999 165 S N 0.402 116.110 115.700 0.013 0.000 2.365 165 S HA -0.133 4.337 4.470 0.000 0.000 0.225 165 S C 1.957 176.567 174.600 0.017 0.000 1.039 165 S CA 1.332 59.541 58.200 0.016 0.000 1.033 165 S CB -1.282 61.925 63.200 0.012 0.000 0.887 165 S HN 0.096 nan 8.310 nan 0.000 0.447 166 V N 2.061 121.982 119.914 0.012 0.000 2.568 166 V HA -0.102 4.018 4.120 0.000 0.000 0.253 166 V C 1.714 177.818 176.094 0.018 0.000 1.072 166 V CA 1.435 63.740 62.300 0.008 0.000 1.084 166 V CB -0.497 31.327 31.823 0.002 0.000 0.676 166 V HN 0.474 nan 8.190 nan 0.000 0.469 167 L N -0.327 120.912 121.223 0.027 0.000 2.291 167 L HA -0.067 4.273 4.340 0.000 0.000 0.214 167 L C 2.606 179.511 176.870 0.058 0.000 1.120 167 L CA 1.424 56.289 54.840 0.043 0.000 0.799 167 L CB -0.609 41.473 42.059 0.039 0.000 0.925 167 L HN 0.323 nan 8.230 nan 0.000 0.446 168 R N 1.408 121.938 120.500 0.051 0.000 2.070 168 R HA -0.113 4.228 4.340 0.000 0.000 0.232 168 R C -0.532 175.822 176.300 0.091 0.000 1.138 168 R CA 1.690 57.827 56.100 0.062 0.000 0.936 168 R CB -1.565 28.764 30.300 0.049 0.000 0.839 168 R HN 0.166 nan 8.270 nan 0.000 0.429 169 P HA -0.115 nan 4.420 nan 0.000 0.221 169 P C 1.166 178.561 177.300 0.158 0.000 1.150 169 P CA 1.272 64.440 63.100 0.114 0.000 0.800 169 P CB -0.026 31.684 31.700 0.017 0.000 0.787 170 L N -0.761 120.543 121.223 0.134 0.000 2.027 170 L HA -0.101 4.239 4.340 0.000 0.000 0.206 170 L C 2.704 179.747 176.870 0.287 0.000 1.074 170 L CA 1.198 56.187 54.840 0.249 0.000 0.745 170 L CB -1.176 40.974 42.059 0.152 0.000 0.898 170 L HN -0.177 nan 8.230 nan 0.000 0.433 171 V N -0.312 119.708 119.914 0.177 0.000 2.427 171 V HA -0.253 3.867 4.120 0.000 0.000 0.248 171 V C 2.023 178.186 176.094 0.115 0.000 1.051 171 V CA 1.680 64.057 62.300 0.129 0.000 1.048 171 V CB -0.533 31.344 31.823 0.089 0.000 0.666 171 V HN 0.404 nan 8.190 nan 0.000 0.456 172 D N -0.849 119.643 120.400 0.153 0.000 2.218 172 D HA -0.162 4.478 4.640 0.000 0.000 0.204 172 D C 1.761 178.128 176.300 0.112 0.000 0.976 172 D CA 1.357 55.439 54.000 0.136 0.000 0.853 172 D CB -0.166 40.741 40.800 0.180 0.000 0.939 172 D HN 0.537 nan 8.370 nan 0.000 0.481 173 Y N -0.387 119.887 120.300 -0.042 0.000 2.466 173 Y HA 0.270 4.820 4.550 0.000 0.000 0.272 173 Y C 1.772 177.447 175.900 -0.376 0.000 1.169 173 Y CA 0.426 58.422 58.100 -0.173 0.000 1.285 173 Y CB 0.469 38.864 38.460 -0.109 0.000 1.078 173 Y HN 0.028 nan 8.280 nan 0.000 0.523 174 G N -0.916 107.808 108.800 -0.126 0.000 2.132 174 G HA2 -0.294 3.666 3.960 0.000 0.000 0.228 174 G HA3 -0.294 3.666 3.960 0.000 0.000 0.228 174 G C -0.455 174.341 174.900 -0.173 0.000 1.000 174 G CA -0.429 44.577 45.100 -0.157 0.000 0.693 174 G HN 0.232 nan 8.290 nan 0.000 0.515 175 Y N -0.145 120.209 120.300 0.090 0.000 2.304 175 Y HA 0.603 5.153 4.550 0.000 0.000 0.328 175 Y C 1.307 177.238 175.900 0.052 0.000 1.123 175 Y CA -1.144 56.996 58.100 0.066 0.000 1.218 175 Y CB 0.792 39.288 38.460 0.059 0.000 1.207 175 Y HN 0.144 nan 8.280 nan 0.000 0.495 176 I N 6.436 127.131 120.570 0.209 0.000 2.322 176 I HA 0.212 4.382 4.170 0.000 0.000 0.292 176 I C -2.300 173.892 176.117 0.125 0.000 1.060 176 I CA -1.995 59.385 61.300 0.133 0.000 1.309 176 I CB 0.698 38.757 38.000 0.098 0.000 1.415 176 I HN 0.334 nan 8.210 nan 0.000 0.492 177 P HA 0.156 nan 4.420 nan 0.000 0.275 177 P C -0.856 176.496 177.300 0.087 0.000 1.227 177 P CA -0.176 62.975 63.100 0.085 0.000 0.781 177 P CB 0.965 32.708 31.700 0.072 0.000 0.906 178 V N 4.822 124.792 119.914 0.092 0.000 2.409 178 V HA 0.312 4.432 4.120 0.000 0.000 0.290 178 V C -0.218 175.968 176.094 0.153 0.000 1.017 178 V CA -0.494 61.887 62.300 0.136 0.000 0.841 178 V CB 1.439 33.340 31.823 0.130 0.000 1.003 178 V HN 0.368 nan 8.190 nan 0.000 0.426 179 I N 4.223 124.875 120.570 0.138 0.000 2.339 179 I HA 0.666 4.837 4.170 0.000 0.000 0.290 179 I C 0.593 176.635 176.117 -0.126 0.000 0.994 179 I CA -0.417 60.906 61.300 0.039 0.000 1.191 179 I CB 1.453 39.456 38.000 0.005 0.000 1.343 179 I HN 0.659 nan 8.210 nan 0.000 0.458 180 A N 4.570 127.328 122.820 -0.103 0.000 2.293 180 A HA 0.543 4.863 4.320 0.000 0.000 0.302 180 A C 0.625 178.117 177.584 -0.152 0.000 1.119 180 A CA -0.435 51.448 52.037 -0.256 0.000 0.823 180 A CB 0.572 19.579 19.000 0.013 0.000 1.097 180 A HN 0.765 nan 8.150 nan 0.000 0.491 181 S N 0.559 116.163 115.700 -0.159 0.000 2.526 181 S HA 0.390 4.860 4.470 0.000 0.000 0.247 181 S C 0.122 174.700 174.600 -0.037 0.000 1.076 181 S CA 0.121 58.268 58.200 -0.089 0.000 1.105 181 S CB -1.279 61.870 63.200 -0.085 0.000 0.793 181 S HN 1.502 nan 8.310 nan 0.000 0.458 182 V N -2.438 117.462 119.914 -0.024 0.000 2.769 182 V HA 1.053 5.173 4.120 0.000 0.000 0.312 182 V C -0.133 175.866 176.094 -0.158 0.000 1.058 182 V CA -0.524 61.769 62.300 -0.012 0.000 0.952 182 V CB 0.937 32.805 31.823 0.076 0.000 1.019 182 V HN 0.650 nan 8.190 nan 0.000 0.445 183 A N 2.131 124.798 122.820 -0.256 0.000 2.536 183 A HA 1.044 5.364 4.320 0.000 0.000 0.293 183 A C -0.509 176.868 177.584 -0.346 0.000 1.119 183 A CA -0.407 51.299 52.037 -0.552 0.000 0.654 183 A CB 1.088 19.943 19.000 -0.241 0.000 1.291 183 A HN 2.427 nan 8.150 nan 0.000 0.439 184 A N 0.081 122.755 122.820 -0.243 0.000 2.386 184 A HA 0.763 5.084 4.320 0.000 0.000 0.308 184 A C -0.415 177.239 177.584 0.117 0.000 1.128 184 A CA 0.024 52.116 52.037 0.092 0.000 0.789 184 A CB 0.667 19.780 19.000 0.189 0.000 1.325 184 A HN 1.182 nan 8.150 nan 0.000 0.437 185 D N -0.265 120.266 120.400 0.219 0.000 2.398 185 D HA 0.099 4.739 4.640 0.000 0.000 0.264 185 D C -0.016 176.336 176.300 0.087 0.000 1.263 185 D CA -0.212 53.858 54.000 0.116 0.000 1.037 185 D CB 0.205 41.090 40.800 0.141 0.000 1.101 185 D HN 0.334 nan 8.370 nan 0.000 0.551 186 D N -1.391 119.044 120.400 0.057 0.000 2.269 186 D HA -0.112 4.528 4.640 0.000 0.000 0.208 186 D C 1.702 178.034 176.300 0.054 0.000 0.963 186 D CA 1.248 55.275 54.000 0.046 0.000 0.864 186 D CB -0.174 40.643 40.800 0.028 0.000 0.936 186 D HN 0.462 nan 8.370 nan 0.000 0.505 187 S N -0.918 114.823 115.700 0.069 0.000 2.603 187 S HA 0.219 4.689 4.470 0.000 0.000 0.220 187 S C 1.668 176.305 174.600 0.063 0.000 0.967 187 S CA 0.723 58.960 58.200 0.062 0.000 0.920 187 S CB 0.392 63.633 63.200 0.068 0.000 0.773 187 S HN 0.253 nan 8.310 nan 0.000 0.529 188 G N 0.467 109.316 108.800 0.081 0.000 2.157 188 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 188 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 188 G C -0.140 174.801 174.900 0.068 0.000 0.982 188 G CA 0.130 45.276 45.100 0.077 0.000 0.650 188 G HN 0.774 nan 8.290 nan 0.000 0.527 189 Q N 1.021 120.873 119.800 0.087 0.000 2.296 189 Q HA 0.706 5.046 4.340 0.000 0.000 0.262 189 Q C 0.489 176.489 176.000 0.001 0.000 0.981 189 Q CA 0.567 56.376 55.803 0.011 0.000 0.905 189 Q CB 0.896 29.670 28.738 0.059 0.000 1.186 189 Q HN 1.182 nan 8.270 nan 0.000 0.399 190 A N 4.659 127.397 122.820 -0.136 0.000 2.388 190 A HA 0.485 4.805 4.320 0.000 0.000 0.257 190 A C -1.217 176.198 177.584 -0.281 0.000 1.095 190 A CA -0.075 51.925 52.037 -0.061 0.000 0.791 190 A CB 0.159 19.134 19.000 -0.041 0.000 1.029 190 A HN 0.760 nan 8.150 nan 0.000 0.489 191 Y N 0.701 121.027 120.300 0.042 0.000 2.462 191 Y HA 0.366 4.916 4.550 0.000 0.000 0.346 191 Y C 0.254 176.178 175.900 0.041 0.000 0.976 191 Y CA -0.814 57.330 58.100 0.073 0.000 1.044 191 Y CB 1.910 40.410 38.460 0.066 0.000 1.230 191 Y HN 0.752 nan 8.280 nan 0.000 0.455 192 N N 3.223 122.054 118.700 0.218 0.000 2.414 192 N HA 0.346 5.086 4.740 0.000 0.000 0.256 192 N C -1.384 174.203 175.510 0.128 0.000 1.029 192 N CA -0.019 53.112 53.050 0.134 0.000 0.948 192 N CB 0.238 38.790 38.487 0.109 0.000 1.102 192 N HN 0.578 nan 8.380 nan 0.000 0.496 193 I N 2.255 122.871 120.570 0.077 0.000 2.354 193 I HA 0.215 4.385 4.170 0.000 0.000 0.292 193 I C 0.796 176.933 176.117 0.033 0.000 0.989 193 I CA -0.968 60.360 61.300 0.047 0.000 1.188 193 I CB 1.190 39.199 38.000 0.015 0.000 1.342 193 I HN 0.479 nan 8.210 nan 0.000 0.457 194 N N 4.022 122.745 118.700 0.038 0.000 2.356 194 N HA -0.032 4.708 4.740 0.000 0.000 0.252 194 N C 0.885 176.401 175.510 0.010 0.000 1.241 194 N CA 0.353 53.425 53.050 0.035 0.000 0.861 194 N CB 1.411 39.922 38.487 0.041 0.000 1.075 194 N HN 0.845 nan 8.380 nan 0.000 0.461 195 A N 3.881 126.703 122.820 0.003 0.000 2.015 195 A HA -0.142 4.178 4.320 0.000 0.000 0.219 195 A C 1.528 179.105 177.584 -0.011 0.000 1.163 195 A CA 1.205 53.228 52.037 -0.023 0.000 0.646 195 A CB -0.083 18.894 19.000 -0.038 0.000 0.806 195 A HN 0.776 nan 8.150 nan 0.000 0.448 196 D N -0.052 120.350 120.400 0.004 0.000 2.097 196 D HA -0.115 4.525 4.640 0.000 0.000 0.195 196 D C 1.986 178.287 176.300 0.002 0.000 0.989 196 D CA 1.964 55.968 54.000 0.007 0.000 0.827 196 D CB -0.922 39.884 40.800 0.010 0.000 0.966 196 D HN 0.390 nan 8.370 nan 0.000 0.456 197 T N 1.015 115.570 114.554 0.001 0.000 2.684 197 T HA -0.118 4.232 4.350 0.000 0.000 0.267 197 T C 2.305 176.999 174.700 -0.010 0.000 1.036 197 T CA 0.978 63.076 62.100 -0.003 0.000 1.148 197 T CB -0.501 68.366 68.868 -0.002 0.000 0.863 197 T HN -0.029 nan 8.240 nan 0.000 0.436 198 V N 1.795 121.700 119.914 -0.015 0.000 2.255 198 V HA -0.221 3.900 4.120 0.000 0.000 0.247 198 V C 2.934 179.019 176.094 -0.016 0.000 1.051 198 V CA 1.860 64.146 62.300 -0.022 0.000 1.018 198 V CB -1.308 30.493 31.823 -0.037 0.000 0.641 198 V HN 0.564 nan 8.190 nan 0.000 0.445 199 A N 0.312 123.125 122.820 -0.011 0.000 1.908 199 A HA -0.153 4.167 4.320 0.000 0.000 0.218 199 A C 2.395 179.978 177.584 -0.002 0.000 1.181 199 A CA 2.177 54.213 52.037 -0.002 0.000 0.627 199 A CB -1.243 17.762 19.000 0.007 0.000 0.818 199 A HN 0.566 nan 8.150 nan 0.000 0.445 200 G N -0.790 108.008 108.800 -0.003 0.000 2.402 200 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 200 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 200 G C 1.364 176.260 174.900 -0.006 0.000 1.162 200 G CA 0.917 46.014 45.100 -0.004 0.000 0.777 200 G HN 0.465 nan 8.290 nan 0.000 0.539 201 E N 0.078 120.273 120.200 -0.008 0.000 2.152 201 E HA -0.013 4.337 4.350 0.000 0.000 0.192 201 E C 2.410 179.005 176.600 -0.008 0.000 0.983 201 E CA 0.231 56.625 56.400 -0.010 0.000 0.818 201 E CB -0.341 29.350 29.700 -0.014 0.000 0.758 201 E HN 0.391 nan 8.360 nan 0.000 0.467 202 L N 0.957 122.176 121.223 -0.007 0.000 2.056 202 L HA -0.002 4.338 4.340 0.000 0.000 0.207 202 L C 2.144 179.014 176.870 0.000 0.000 1.078 202 L CA 1.799 56.637 54.840 -0.003 0.000 0.749 202 L CB -0.740 41.318 42.059 -0.001 0.000 0.901 202 L HN 0.033 nan 8.230 nan 0.000 0.433 203 A N -0.373 122.446 122.820 -0.001 0.000 1.908 203 A HA -0.143 4.178 4.320 0.000 0.000 0.218 203 A C 2.460 180.043 177.584 -0.002 0.000 1.181 203 A CA 1.905 53.941 52.037 -0.002 0.000 0.627 203 A CB -1.185 17.812 19.000 -0.005 0.000 0.818 203 A HN 0.565 nan 8.150 nan 0.000 0.445 204 A N -0.182 122.637 122.820 -0.002 0.000 1.902 204 A HA 0.149 4.469 4.320 0.000 0.000 0.217 204 A C 2.506 180.090 177.584 0.000 0.000 1.181 204 A CA 2.139 54.175 52.037 -0.002 0.000 0.623 204 A CB -1.024 17.974 19.000 -0.003 0.000 0.818 204 A HN 1.103 nan 8.150 nan 0.000 0.443 205 A N -0.514 122.306 122.820 0.000 0.000 1.972 205 A HA 0.037 4.357 4.320 0.000 0.000 0.219 205 A C 1.937 179.525 177.584 0.006 0.000 1.169 205 A CA 1.400 53.438 52.037 0.002 0.000 0.635 205 A CB -0.479 18.521 19.000 0.001 0.000 0.810 205 A HN 0.471 nan 8.150 nan 0.000 0.446 206 L N -0.875 120.352 121.223 0.007 0.000 2.591 206 L HA 0.204 4.544 4.340 0.000 0.000 0.228 206 L C 1.485 178.362 176.870 0.010 0.000 1.133 206 L CA 0.330 55.177 54.840 0.011 0.000 0.880 206 L CB -0.349 41.718 42.059 0.013 0.000 1.033 206 L HN 0.522 nan 8.230 nan 0.000 0.450 207 G N 1.292 110.096 108.800 0.007 0.000 2.356 207 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 207 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 207 G C 0.449 175.353 174.900 0.007 0.000 1.022 207 G CA 0.226 45.331 45.100 0.008 0.000 0.961 207 G HN 0.521 nan 8.290 nan 0.000 0.510 208 A N -0.732 122.089 122.820 0.002 0.000 2.498 208 A HA 0.589 4.909 4.320 0.000 0.000 0.239 208 A C 1.318 178.894 177.584 -0.013 0.000 1.068 208 A CA 1.158 53.192 52.037 -0.005 0.000 0.766 208 A CB 0.384 19.378 19.000 -0.010 0.000 1.003 208 A HN 0.755 nan 8.150 nan 0.000 0.497 209 E N 1.217 121.404 120.200 -0.022 0.000 2.072 209 E HA -0.073 4.277 4.350 0.000 0.000 0.191 209 E C 0.134 176.683 176.600 -0.084 0.000 0.985 209 E CA 1.676 58.052 56.400 -0.040 0.000 0.801 209 E CB 0.029 29.701 29.700 -0.046 0.000 0.750 209 E HN 0.636 nan 8.360 nan 0.000 0.452 210 K N -0.496 119.843 120.400 -0.101 0.000 2.469 210 K HA 0.412 4.732 4.320 0.000 0.000 0.254 210 K C -1.642 174.918 176.600 -0.066 0.000 0.939 210 K CA -1.099 55.122 56.287 -0.111 0.000 0.812 210 K CB 2.241 34.626 32.500 -0.192 0.000 1.301 210 K HN -0.008 nan 8.250 nan 0.000 0.433 211 L N 3.373 124.566 121.223 -0.049 0.000 2.325 211 L HA 0.567 4.907 4.340 0.000 0.000 0.281 211 L C -1.534 175.321 176.870 -0.026 0.000 1.004 211 L CA -0.284 54.539 54.840 -0.028 0.000 0.823 211 L CB 1.054 43.103 42.059 -0.016 0.000 1.236 211 L HN 0.575 nan 8.230 nan 0.000 0.415 212 I N 6.215 126.775 120.570 -0.017 0.000 2.447 212 I HA 0.364 4.534 4.170 0.000 0.000 0.287 212 I C -1.100 175.025 176.117 0.014 0.000 1.023 212 I CA -0.466 60.829 61.300 -0.008 0.000 1.083 212 I CB 1.785 39.773 38.000 -0.020 0.000 1.245 212 I HN 0.472 nan 8.210 nan 0.000 0.434 213 L N 7.120 128.356 121.223 0.021 0.000 2.276 213 L HA 0.490 4.830 4.340 0.000 0.000 0.286 213 L C -0.452 176.450 176.870 0.053 0.000 1.024 213 L CA -0.336 54.529 54.840 0.041 0.000 0.826 213 L CB 0.933 43.010 42.059 0.031 0.000 1.211 213 L HN 0.359 nan 8.230 nan 0.000 0.422 214 L N 2.764 124.041 121.223 0.090 0.000 2.292 214 L HA 0.605 4.945 4.340 0.000 0.000 0.284 214 L C 0.379 177.324 176.870 0.125 0.000 1.065 214 L CA 0.035 54.941 54.840 0.111 0.000 0.806 214 L CB 1.342 43.490 42.059 0.148 0.000 1.175 214 L HN 0.632 nan 8.230 nan 0.000 0.431 215 T N -0.559 114.045 114.554 0.083 0.000 2.591 215 T HA 0.249 4.599 4.350 0.000 0.000 0.274 215 T C -0.561 174.165 174.700 0.044 0.000 0.945 215 T CA -0.281 61.852 62.100 0.055 0.000 1.087 215 T CB 1.555 70.440 68.868 0.028 0.000 1.416 215 T HN 0.761 nan 8.240 nan 0.000 0.514 216 D N 0.813 121.223 120.400 0.017 0.000 2.501 216 D HA 0.288 4.928 4.640 0.000 0.000 0.226 216 D C 0.342 176.643 176.300 0.001 0.000 1.198 216 D CA -0.170 53.835 54.000 0.009 0.000 0.830 216 D CB -0.389 40.408 40.800 -0.004 0.000 1.014 216 D HN 0.458 nan 8.370 nan 0.000 0.496 217 V N -4.371 115.545 119.914 0.003 0.000 3.130 217 V HA 0.805 4.925 4.120 0.000 0.000 0.310 217 V C 1.374 177.468 176.094 0.000 0.000 1.158 217 V CA -0.670 61.629 62.300 -0.002 0.000 1.029 217 V CB 1.092 32.912 31.823 -0.006 0.000 1.057 217 V HN -0.125 nan 8.190 nan 0.000 0.436 218 A N 0.519 123.337 122.820 -0.004 0.000 2.019 218 A HA 0.528 4.848 4.320 0.000 0.000 0.219 218 A C 1.431 179.014 177.584 -0.002 0.000 1.164 218 A CA 2.057 54.090 52.037 -0.006 0.000 0.644 218 A CB -0.771 18.222 19.000 -0.011 0.000 0.805 218 A HN 2.507 nan 8.150 nan 0.000 0.449 219 G N -2.039 106.760 108.800 -0.000 0.000 2.404 219 G HA2 0.322 4.282 3.960 0.000 0.000 0.253 219 G HA3 0.322 4.282 3.960 0.000 0.000 0.253 219 G C -1.001 173.899 174.900 0.001 0.000 1.253 219 G CA -0.486 44.615 45.100 0.002 0.000 0.917 219 G HN 0.257 nan 8.290 nan 0.000 0.480 220 I N 1.860 122.431 120.570 0.001 0.000 2.452 220 I HA 0.286 4.456 4.170 0.000 0.000 0.287 220 I C 0.080 176.196 176.117 -0.001 0.000 1.079 220 I CA 0.019 61.319 61.300 0.000 0.000 1.387 220 I CB 0.537 38.538 38.000 0.001 0.000 1.404 220 I HN 0.174 nan 8.210 nan 0.000 0.522 221 L N 6.134 127.355 121.223 -0.002 0.000 2.307 221 L HA 0.244 4.584 4.340 0.000 0.000 0.282 221 L C 1.303 178.172 176.870 -0.002 0.000 1.051 221 L CA -0.394 54.444 54.840 -0.003 0.000 0.804 221 L CB 1.453 43.510 42.059 -0.004 0.000 1.197 221 L HN 0.542 nan 8.230 nan 0.000 0.431 222 E N 2.322 122.521 120.200 -0.001 0.000 2.118 222 E HA -0.188 4.162 4.350 0.000 0.000 0.195 222 E C 0.367 176.966 176.600 -0.001 0.000 0.992 222 E CA 1.335 57.734 56.400 -0.001 0.000 0.804 222 E CB 0.182 29.882 29.700 -0.000 0.000 0.741 222 E HN 0.558 nan 8.360 nan 0.000 0.458 223 N N -0.335 118.363 118.700 -0.002 0.000 2.448 223 N HA 0.126 4.866 4.740 0.000 0.000 0.279 223 N C -0.252 175.255 175.510 -0.004 0.000 1.025 223 N CA -0.310 52.738 53.050 -0.003 0.000 0.898 223 N CB 1.060 39.546 38.487 -0.003 0.000 1.303 223 N HN -0.064 nan 8.380 nan 0.000 0.495 224 K N 1.836 122.233 120.400 -0.005 0.000 2.089 224 K HA -0.184 4.136 4.320 0.000 0.000 0.210 224 K C 0.733 177.328 176.600 -0.008 0.000 1.048 224 K CA 1.548 57.831 56.287 -0.007 0.000 0.926 224 K CB 0.258 32.753 32.500 -0.008 0.000 0.714 224 K HN 0.644 nan 8.250 nan 0.000 0.448 225 E N 0.524 120.721 120.200 -0.006 0.000 2.152 225 E HA -0.114 4.236 4.350 0.000 0.000 0.192 225 E C 0.243 176.839 176.600 -0.006 0.000 0.983 225 E CA 0.477 56.874 56.400 -0.006 0.000 0.818 225 E CB 0.125 29.822 29.700 -0.005 0.000 0.758 225 E HN 0.145 nan 8.360 nan 0.000 0.467 226 D N -0.028 120.369 120.400 -0.005 0.000 2.443 226 D HA 0.087 4.727 4.640 0.000 0.000 0.221 226 D C -2.156 174.141 176.300 -0.006 0.000 1.097 226 D CA -2.605 51.392 54.000 -0.005 0.000 0.865 226 D CB 1.314 42.111 40.800 -0.004 0.000 1.034 226 D HN -0.194 nan 8.370 nan 0.000 0.511 227 P HA -0.014 nan 4.420 nan 0.000 0.242 227 P C 0.666 177.962 177.300 -0.008 0.000 1.197 227 P CA 0.513 63.608 63.100 -0.008 0.000 0.765 227 P CB 0.172 31.867 31.700 -0.009 0.000 0.936 228 S N -2.081 113.615 115.700 -0.007 0.000 2.540 228 S HA 0.055 4.525 4.470 0.000 0.000 0.218 228 S C 1.248 175.845 174.600 -0.005 0.000 0.977 228 S CA -0.008 58.188 58.200 -0.006 0.000 0.918 228 S CB -0.862 62.334 63.200 -0.006 0.000 0.806 228 S HN 0.100 nan 8.310 nan 0.000 0.496 229 S N 1.448 117.146 115.700 -0.004 0.000 2.685 229 S HA 0.337 4.807 4.470 0.000 0.000 0.240 229 S C 0.356 174.955 174.600 -0.002 0.000 0.967 229 S CA -0.668 57.530 58.200 -0.003 0.000 1.009 229 S CB -0.658 62.541 63.200 -0.002 0.000 0.776 229 S HN 0.602 nan 8.310 nan 0.000 0.467 230 L N 2.793 124.014 121.223 -0.003 0.000 2.628 230 L HA 0.095 4.435 4.340 0.000 0.000 0.274 230 L C -0.489 176.381 176.870 -0.000 0.000 1.209 230 L CA 0.144 54.982 54.840 -0.002 0.000 0.930 230 L CB 0.128 42.184 42.059 -0.005 0.000 1.183 230 L HN 0.336 nan 8.230 nan 0.000 0.492 231 I N 6.181 126.751 120.570 0.001 0.000 2.337 231 I HA 0.074 4.244 4.170 0.000 0.000 0.291 231 I C 1.109 177.229 176.117 0.005 0.000 1.046 231 I CA 0.054 61.356 61.300 0.003 0.000 1.324 231 I CB 0.948 38.950 38.000 0.004 0.000 1.409 231 I HN 0.676 nan 8.210 nan 0.000 0.494 232 K N 4.667 125.071 120.400 0.007 0.000 2.103 232 K HA -0.053 4.267 4.320 0.000 0.000 0.204 232 K C 0.170 176.778 176.600 0.013 0.000 1.052 232 K CA 1.020 57.312 56.287 0.010 0.000 0.945 232 K CB 0.347 32.854 32.500 0.011 0.000 0.722 232 K HN 0.745 nan 8.250 nan 0.000 0.443 233 E N -0.294 119.914 120.200 0.013 0.000 2.392 233 E HA 0.548 4.898 4.350 0.000 0.000 0.279 233 E C -1.298 175.309 176.600 0.011 0.000 0.964 233 E CA -0.832 55.576 56.400 0.013 0.000 0.777 233 E CB 2.027 31.738 29.700 0.018 0.000 1.249 233 E HN -0.017 nan 8.360 nan 0.000 0.449 234 I N 0.953 121.529 120.570 0.010 0.000 2.984 234 I HA 0.268 4.438 4.170 0.000 0.000 0.303 234 I C -2.004 174.118 176.117 0.008 0.000 1.381 234 I CA -0.642 60.663 61.300 0.008 0.000 0.988 234 I CB 2.221 40.225 38.000 0.007 0.000 1.307 234 I HN 0.846 nan 8.210 nan 0.000 0.460 235 D N 4.528 124.933 120.400 0.007 0.000 2.569 235 D HA 0.394 5.034 4.640 0.000 0.000 0.266 235 D C 0.969 177.272 176.300 0.005 0.000 1.164 235 D CA -0.529 53.475 54.000 0.007 0.000 1.071 235 D CB 1.075 41.880 40.800 0.007 0.000 1.183 235 D HN 0.462 nan 8.370 nan 0.000 0.613 236 I N -0.563 120.010 120.570 0.005 0.000 2.179 236 I HA -0.229 3.941 4.170 0.000 0.000 0.242 236 I C 2.255 178.374 176.117 0.003 0.000 1.088 236 I CA 1.015 62.318 61.300 0.004 0.000 1.357 236 I CB -0.282 37.720 38.000 0.003 0.000 1.051 236 I HN 0.334 nan 8.210 nan 0.000 0.409 237 K N 0.824 121.227 120.400 0.004 0.000 2.044 237 K HA -0.185 4.135 4.320 0.000 0.000 0.210 237 K C 2.085 178.687 176.600 0.003 0.000 1.049 237 K CA 1.799 58.088 56.287 0.003 0.000 0.927 237 K CB -0.779 31.723 32.500 0.004 0.000 0.713 237 K HN 0.468 nan 8.250 nan 0.000 0.443 238 G N 0.946 109.748 108.800 0.004 0.000 2.418 238 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 238 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 238 G C 1.632 176.534 174.900 0.003 0.000 1.158 238 G CA 1.241 46.343 45.100 0.004 0.000 0.771 238 G HN 0.269 nan 8.290 nan 0.000 0.545 239 V N -1.258 118.658 119.914 0.003 0.000 2.488 239 V HA 0.099 4.219 4.120 0.000 0.000 0.246 239 V C 2.414 178.510 176.094 0.002 0.000 1.046 239 V CA 1.876 64.177 62.300 0.003 0.000 1.053 239 V CB -0.562 31.263 31.823 0.003 0.000 0.679 239 V HN 0.235 nan 8.190 nan 0.000 0.458 240 K N 0.270 120.672 120.400 0.002 0.000 2.063 240 K HA -0.141 4.179 4.320 0.000 0.000 0.208 240 K C 2.390 178.991 176.600 0.002 0.000 1.048 240 K CA 1.531 57.819 56.287 0.002 0.000 0.928 240 K CB -0.254 32.247 32.500 0.002 0.000 0.713 240 K HN 0.304 nan 8.250 nan 0.000 0.442 241 K N 0.713 121.114 120.400 0.002 0.000 2.097 241 K HA -0.043 4.277 4.320 0.000 0.000 0.206 241 K C 2.013 178.614 176.600 0.002 0.000 1.049 241 K CA 1.269 57.557 56.287 0.002 0.000 0.933 241 K CB -0.057 32.444 32.500 0.002 0.000 0.717 241 K HN 0.219 nan 8.250 nan 0.000 0.442 242 M N -0.022 119.580 119.600 0.002 0.000 2.229 242 M HA -0.123 4.357 4.480 0.000 0.000 0.264 242 M C 2.086 178.388 176.300 0.002 0.000 1.063 242 M CA 1.247 56.548 55.300 0.002 0.000 1.114 242 M CB -0.247 32.354 32.600 0.002 0.000 1.387 242 M HN 0.041 nan 8.290 nan 0.000 0.420 243 I N -0.074 120.497 120.570 0.002 0.000 2.202 243 I HA -0.241 3.929 4.170 0.000 0.000 0.242 243 I C 2.194 178.313 176.117 0.003 0.000 1.091 243 I CA 1.354 62.655 61.300 0.003 0.000 1.368 243 I CB -0.369 37.633 38.000 0.003 0.000 1.058 243 I HN 0.286 nan 8.210 nan 0.000 0.410 244 E N 0.683 120.884 120.200 0.002 0.000 2.110 244 E HA -0.217 4.133 4.350 0.000 0.000 0.193 244 E C 1.379 177.980 176.600 0.002 0.000 0.988 244 E CA 1.164 57.566 56.400 0.002 0.000 0.804 244 E CB -0.026 29.675 29.700 0.002 0.000 0.745 244 E HN 0.435 nan 8.360 nan 0.000 0.458 245 D N -0.936 119.465 120.400 0.002 0.000 2.347 245 D HA -0.014 4.626 4.640 0.000 0.000 0.215 245 D C 1.203 177.504 176.300 0.002 0.000 0.976 245 D CA 0.998 54.999 54.000 0.002 0.000 0.884 245 D CB 0.463 41.264 40.800 0.002 0.000 0.915 245 D HN 0.342 nan 8.370 nan 0.000 0.526 246 G N 1.090 109.891 108.800 0.002 0.000 2.157 246 G HA2 -0.327 3.633 3.960 0.000 0.000 0.248 246 G HA3 -0.327 3.633 3.960 0.000 0.000 0.248 246 G C 1.226 176.127 174.900 0.001 0.000 0.979 246 G CA 0.362 45.463 45.100 0.002 0.000 0.650 246 G HN 0.286 nan 8.290 nan 0.000 0.529 247 K N -0.568 119.832 120.400 0.001 0.000 2.148 247 K HA 0.129 4.449 4.320 0.000 0.000 0.204 247 K C 1.048 177.648 176.600 -0.001 0.000 1.050 247 K CA 0.962 57.249 56.287 -0.000 0.000 0.942 247 K CB 0.284 32.784 32.500 0.000 0.000 0.724 247 K HN 0.366 nan 8.250 nan 0.000 0.446 248 V N 1.612 121.526 119.914 -0.000 0.000 2.370 248 V HA 0.428 4.548 4.120 0.000 0.000 0.279 248 V C -0.068 176.025 176.094 -0.000 0.000 1.029 248 V CA -0.524 61.776 62.300 -0.001 0.000 0.870 248 V CB 1.124 32.947 31.823 0.000 0.000 0.984 248 V HN 0.261 nan 8.190 nan 0.000 0.451 249 A N 3.789 126.607 122.820 -0.003 0.000 2.564 249 A HA 0.987 5.307 4.320 0.000 0.000 0.288 249 A C 0.551 178.130 177.584 -0.007 0.000 1.164 249 A CA 0.002 52.038 52.037 -0.002 0.000 0.712 249 A CB 1.089 20.088 19.000 -0.002 0.000 1.303 249 A HN 1.876 nan 8.150 nan 0.000 0.418 250 G N -0.085 108.713 108.800 -0.004 0.000 2.614 250 G HA2 0.010 3.970 3.960 0.000 0.000 0.303 250 G HA3 0.010 3.970 3.960 0.000 0.000 0.303 250 G C 1.333 176.222 174.900 -0.018 0.000 1.270 250 G CA 1.106 46.197 45.100 -0.016 0.000 0.988 250 G HN 2.219 nan 8.290 nan 0.000 0.551 251 G N -1.082 107.690 108.800 -0.047 0.000 2.535 251 G HA2 0.092 4.052 3.960 0.000 0.000 0.218 251 G HA3 0.092 4.052 3.960 0.000 0.000 0.218 251 G C 1.662 176.551 174.900 -0.019 0.000 1.122 251 G CA 1.924 47.000 45.100 -0.039 0.000 0.769 251 G HN 0.715 nan 8.290 nan 0.000 0.549 252 M N 0.292 119.882 119.600 -0.017 0.000 2.492 252 M HA 0.276 4.756 4.480 0.000 0.000 0.262 252 M C 2.069 178.368 176.300 -0.002 0.000 1.090 252 M CA 0.642 55.937 55.300 -0.008 0.000 1.110 252 M CB -0.300 32.294 32.600 -0.009 0.000 1.407 252 M HN 0.228 nan 8.290 nan 0.000 0.470 253 I N 0.511 121.081 120.570 0.001 0.000 2.113 253 I HA -0.200 3.970 4.170 0.000 0.000 0.238 253 I C -0.641 175.481 176.117 0.007 0.000 1.070 253 I CA 1.335 62.639 61.300 0.006 0.000 1.332 253 I CB -1.744 36.262 38.000 0.010 0.000 1.044 253 I HN 0.192 nan 8.210 nan 0.000 0.402 254 P HA -0.163 nan 4.420 nan 0.000 0.217 254 P C 1.465 178.770 177.300 0.008 0.000 1.150 254 P CA 1.404 64.511 63.100 0.012 0.000 0.832 254 P CB -0.023 31.689 31.700 0.019 0.000 0.787 255 K N -0.150 120.254 120.400 0.007 0.000 2.020 255 K HA -0.134 4.186 4.320 0.000 0.000 0.212 255 K C 1.883 178.486 176.600 0.005 0.000 1.050 255 K CA 1.571 57.862 56.287 0.006 0.000 0.929 255 K CB -0.700 31.803 32.500 0.005 0.000 0.714 255 K HN -0.107 nan 8.250 nan 0.000 0.443 256 V N 1.210 121.126 119.914 0.004 0.000 2.427 256 V HA -0.205 3.915 4.120 0.000 0.000 0.248 256 V C 2.037 178.133 176.094 0.003 0.000 1.051 256 V CA 1.637 63.939 62.300 0.003 0.000 1.048 256 V CB -0.309 31.516 31.823 0.003 0.000 0.666 256 V HN 0.318 nan 8.190 nan 0.000 0.456 257 K N -0.050 120.351 120.400 0.003 0.000 2.148 257 K HA -0.185 4.135 4.320 0.000 0.000 0.204 257 K C 2.256 178.857 176.600 0.001 0.000 1.050 257 K CA 1.708 57.996 56.287 0.002 0.000 0.942 257 K CB -0.454 32.048 32.500 0.003 0.000 0.724 257 K HN 0.748 nan 8.250 nan 0.000 0.446 258 C N -0.347 118.954 119.300 0.002 0.000 2.448 258 C HA 0.002 4.462 4.460 0.000 0.000 0.280 258 C C 2.604 177.594 174.990 -0.001 0.000 1.398 258 C CA -0.217 58.801 59.018 0.000 0.000 1.774 258 C CB -1.262 26.479 27.740 0.002 0.000 1.888 258 C HN 0.433 nan 8.230 nan 0.000 0.519 259 C N 1.038 120.338 119.300 0.000 0.000 2.466 259 C HA 0.069 4.529 4.460 0.000 0.000 0.278 259 C C 2.726 177.715 174.990 -0.001 0.000 1.288 259 C CA 1.080 60.097 59.018 -0.001 0.000 1.722 259 C CB -1.259 26.481 27.740 0.000 0.000 2.017 259 C HN 0.624 nan 8.230 nan 0.000 0.488 260 I N 0.718 121.288 120.570 -0.000 0.000 2.142 260 I HA -0.230 3.940 4.170 0.000 0.000 0.240 260 I C 2.814 178.931 176.117 -0.001 0.000 1.078 260 I CA 1.643 62.943 61.300 -0.000 0.000 1.343 260 I CB -0.478 37.522 38.000 0.000 0.000 1.046 260 I HN 0.283 nan 8.210 nan 0.000 0.405 261 R N 0.513 121.012 120.500 -0.002 0.000 2.081 261 R HA -0.143 4.197 4.340 0.000 0.000 0.235 261 R C 2.618 178.916 176.300 -0.004 0.000 1.131 261 R CA 1.859 57.957 56.100 -0.003 0.000 0.960 261 R CB -0.332 29.965 30.300 -0.005 0.000 0.856 261 R HN 0.498 nan 8.270 nan 0.000 0.436 262 S N 0.387 116.085 115.700 -0.004 0.000 2.371 262 S HA -0.070 4.400 4.470 0.000 0.000 0.224 262 S C 1.927 176.525 174.600 -0.003 0.000 1.029 262 S CA 0.591 58.788 58.200 -0.004 0.000 0.978 262 S CB -0.254 62.943 63.200 -0.005 0.000 0.833 262 S HN 0.047 nan 8.310 nan 0.000 0.466 263 L N 2.408 123.629 121.223 -0.003 0.000 2.042 263 L HA 0.090 4.431 4.340 0.000 0.000 0.210 263 L C 2.982 179.852 176.870 0.000 0.000 1.076 263 L CA 1.547 56.386 54.840 -0.002 0.000 0.749 263 L CB -1.520 40.538 42.059 -0.001 0.000 0.893 263 L HN 0.492 nan 8.230 nan 0.000 0.432 264 A N -1.650 121.170 122.820 -0.000 0.000 2.015 264 A HA -0.193 4.127 4.320 0.000 0.000 0.219 264 A C 2.018 179.602 177.584 0.000 0.000 1.163 264 A CA 1.183 53.220 52.037 0.000 0.000 0.646 264 A CB -0.379 18.621 19.000 -0.001 0.000 0.806 264 A HN 0.585 nan 8.150 nan 0.000 0.448 265 Q N -1.762 118.038 119.800 -0.001 0.000 2.280 265 Q HA 0.313 4.653 4.340 0.000 0.000 0.201 265 Q C 0.919 176.919 176.000 0.001 0.000 0.890 265 Q CA 0.322 56.125 55.803 -0.001 0.000 0.947 265 Q CB 0.387 29.123 28.738 -0.002 0.000 1.081 265 Q HN 0.814 nan 8.270 nan 0.000 0.502 266 G N 0.051 108.852 108.800 0.002 0.000 2.184 266 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 266 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 266 G C 0.162 175.063 174.900 0.003 0.000 0.995 266 G CA -0.281 44.821 45.100 0.004 0.000 0.651 266 G HN 0.189 nan 8.290 nan 0.000 0.511 267 V N 1.566 121.479 119.914 -0.001 0.000 2.585 267 V HA 0.185 4.305 4.120 0.000 0.000 0.296 267 V C 1.727 177.818 176.094 -0.006 0.000 1.035 267 V CA 1.066 63.363 62.300 -0.006 0.000 1.084 267 V CB 1.371 33.188 31.823 -0.010 0.000 0.953 267 V HN 0.394 nan 8.190 nan 0.000 0.483 268 K N 2.056 122.451 120.400 -0.009 0.000 2.044 268 K HA 0.024 4.344 4.320 0.000 0.000 0.204 268 K C 0.759 177.355 176.600 -0.007 0.000 1.049 268 K CA 1.336 57.622 56.287 -0.001 0.000 0.945 268 K CB 0.104 32.610 32.500 0.011 0.000 0.724 268 K HN 0.883 nan 8.250 nan 0.000 0.440 269 T N -2.067 112.471 114.554 -0.027 0.000 2.903 269 T HA 0.716 5.066 4.350 0.000 0.000 0.299 269 T C -1.321 173.358 174.700 -0.034 0.000 1.093 269 T CA -1.121 60.962 62.100 -0.027 0.000 1.002 269 T CB 2.291 71.139 68.868 -0.034 0.000 1.127 269 T HN 0.062 nan 8.240 nan 0.000 0.488 270 A N 1.621 124.428 122.820 -0.021 0.000 2.374 270 A HA 0.810 5.130 4.320 0.000 0.000 0.305 270 A C -0.326 177.251 177.584 -0.012 0.000 1.053 270 A CA -0.786 51.240 52.037 -0.018 0.000 0.726 270 A CB 1.569 20.563 19.000 -0.010 0.000 1.229 270 A HN 0.888 nan 8.150 nan 0.000 0.431 271 S N 1.060 116.752 115.700 -0.013 0.000 2.542 271 S HA 0.726 5.196 4.470 0.000 0.000 0.293 271 S C -0.718 173.884 174.600 0.003 0.000 1.089 271 S CA -0.351 57.846 58.200 -0.004 0.000 0.961 271 S CB 1.263 64.459 63.200 -0.006 0.000 1.062 271 S HN 0.567 nan 8.310 nan 0.000 0.483 272 I N 3.631 124.206 120.570 0.007 0.000 2.418 272 I HA 0.580 4.750 4.170 0.000 0.000 0.287 272 I C -0.464 175.661 176.117 0.013 0.000 1.008 272 I CA -0.613 60.694 61.300 0.012 0.000 1.104 272 I CB 1.149 39.154 38.000 0.009 0.000 1.264 272 I HN 0.633 nan 8.210 nan 0.000 0.438 273 I N 1.324 121.906 120.570 0.019 0.000 3.191 273 I HA 0.583 4.753 4.170 0.000 0.000 0.313 273 I C -1.270 174.861 176.117 0.024 0.000 1.193 273 I CA -0.843 60.468 61.300 0.018 0.000 0.968 273 I CB 2.387 40.399 38.000 0.021 0.000 1.262 273 I HN 0.267 nan 8.210 nan 0.000 0.456 274 D N 2.481 122.892 120.400 0.017 0.000 2.365 274 D HA 0.305 4.945 4.640 0.000 0.000 0.237 274 D C 1.129 177.448 176.300 0.031 0.000 1.190 274 D CA 0.088 54.100 54.000 0.020 0.000 0.867 274 D CB 1.620 42.422 40.800 0.004 0.000 1.050 274 D HN 0.798 nan 8.370 nan 0.000 0.491 275 G N 3.580 112.417 108.800 0.061 0.000 2.559 275 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 275 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 275 G C 1.382 176.326 174.900 0.073 0.000 1.126 275 G CA 0.227 45.380 45.100 0.089 0.000 0.778 275 G HN 0.463 nan 8.290 nan 0.000 0.543 276 R N -0.698 119.830 120.500 0.048 0.000 2.276 276 R HA 0.183 4.523 4.340 0.000 0.000 0.196 276 R C 1.251 177.549 176.300 -0.004 0.000 0.961 276 R CA -0.346 55.770 56.100 0.026 0.000 1.024 276 R CB 0.166 30.478 30.300 0.020 0.000 0.940 276 R HN 0.068 nan 8.270 nan 0.000 0.480 277 R N 2.248 122.743 120.500 -0.009 0.000 2.389 277 R HA 0.050 4.390 4.340 0.000 0.000 0.295 277 R C -0.477 175.801 176.300 -0.035 0.000 1.075 277 R CA -0.012 56.073 56.100 -0.025 0.000 1.005 277 R CB 0.625 30.906 30.300 -0.032 0.000 0.987 277 R HN 0.159 nan 8.270 nan 0.000 0.452 278 Q N 2.548 122.307 119.800 -0.069 0.000 2.263 278 Q HA -0.069 4.271 4.340 0.000 0.000 0.289 278 Q C -0.384 175.573 176.000 -0.071 0.000 1.061 278 Q CA 0.955 56.639 55.803 -0.197 0.000 0.927 278 Q CB 0.122 28.720 28.738 -0.233 0.000 1.154 278 Q HN 0.801 nan 8.270 nan 0.000 0.378 279 H N -0.343 118.766 119.070 0.064 0.000 2.861 279 H HA -0.221 4.335 4.556 0.000 0.000 0.289 279 H C 1.302 176.718 175.328 0.147 0.000 1.176 279 H CA 0.406 56.485 56.048 0.052 0.000 1.146 279 H CB -1.600 28.158 29.762 -0.007 0.000 1.330 279 H HN 0.773 nan 8.280 nan 0.000 0.379 280 S N 0.050 115.871 115.700 0.202 0.000 2.382 280 S HA -0.196 4.274 4.470 0.000 0.000 0.228 280 S C 2.053 176.731 174.600 0.130 0.000 1.027 280 S CA 1.251 59.564 58.200 0.187 0.000 0.991 280 S CB -0.082 63.160 63.200 0.069 0.000 0.823 280 S HN 0.369 nan 8.310 nan 0.000 0.469 281 L N 1.565 122.826 121.223 0.063 0.000 2.042 281 L HA 0.032 4.372 4.340 0.000 0.000 0.210 281 L C 2.249 179.135 176.870 0.027 0.000 1.076 281 L CA 1.619 56.474 54.840 0.025 0.000 0.749 281 L CB -0.721 41.328 42.059 -0.016 0.000 0.893 281 L HN 0.399 nan 8.230 nan 0.000 0.432 282 L N -1.688 119.545 121.223 0.018 0.000 2.109 282 L HA -0.194 4.146 4.340 0.000 0.000 0.207 282 L C 2.458 179.280 176.870 -0.079 0.000 1.086 282 L CA 1.217 56.025 54.840 -0.055 0.000 0.760 282 L CB -0.824 41.156 42.059 -0.131 0.000 0.910 282 L HN 0.343 nan 8.230 nan 0.000 0.437 283 H N -0.727 118.341 119.070 -0.003 0.000 2.421 283 H HA -0.192 4.364 4.556 0.000 0.000 0.298 283 H C 2.223 177.544 175.328 -0.011 0.000 1.087 283 H CA 1.457 57.492 56.048 -0.020 0.000 1.330 283 H CB 0.223 29.982 29.762 -0.004 0.000 1.388 283 H HN 0.251 nan 8.280 nan 0.000 0.526 284 E N 0.775 121.046 120.200 0.120 0.000 2.046 284 E HA -0.085 4.265 4.350 0.000 0.000 0.190 284 E C 1.871 178.512 176.600 0.068 0.000 0.982 284 E CA 1.177 57.622 56.400 0.074 0.000 0.800 284 E CB -0.146 29.581 29.700 0.045 0.000 0.756 284 E HN 0.492 nan 8.360 nan 0.000 0.449 285 I N -0.219 120.387 120.570 0.059 0.000 2.400 285 I HA -0.061 4.109 4.170 0.000 0.000 0.248 285 I C 1.280 177.514 176.117 0.195 0.000 1.109 285 I CA 0.583 61.946 61.300 0.105 0.000 1.425 285 I CB -0.036 38.006 38.000 0.070 0.000 1.094 285 I HN 0.120 nan 8.210 nan 0.000 0.425 286 M N 1.266 120.907 119.600 0.069 0.000 2.853 286 M HA 0.243 4.723 4.480 0.000 0.000 0.274 286 M C 0.100 176.201 176.300 -0.332 0.000 1.289 286 M CA 0.117 55.400 55.300 -0.029 0.000 1.031 286 M CB -0.966 31.566 32.600 -0.113 0.000 1.352 286 M HN 0.241 nan 8.290 nan 0.000 0.485 287 S N -2.154 113.491 115.700 -0.091 0.000 2.578 287 S HA 0.366 4.836 4.470 0.000 0.000 0.272 287 S C -0.145 174.533 174.600 0.130 0.000 1.145 287 S CA -0.766 57.362 58.200 -0.120 0.000 0.835 287 S CB 1.592 64.717 63.200 -0.125 0.000 1.104 287 S HN 0.155 nan 8.310 nan 0.000 0.458 288 D N 0.937 121.441 120.400 0.175 0.000 2.183 288 D HA -0.008 4.632 4.640 0.000 0.000 0.203 288 D C 1.505 177.869 176.300 0.107 0.000 0.969 288 D CA 0.902 55.004 54.000 0.169 0.000 0.842 288 D CB 0.073 40.972 40.800 0.164 0.000 0.957 288 D HN 0.616 nan 8.370 nan 0.000 0.484 289 E N 0.543 120.791 120.200 0.079 0.000 2.107 289 E HA 0.030 4.380 4.350 0.000 0.000 0.191 289 E C 1.357 177.990 176.600 0.054 0.000 0.982 289 E CA 0.840 57.274 56.400 0.056 0.000 0.809 289 E CB 0.041 29.765 29.700 0.040 0.000 0.756 289 E HN 0.252 nan 8.360 nan 0.000 0.459 290 G N 0.106 108.946 108.800 0.066 0.000 2.741 290 G HA2 -0.142 3.818 3.960 0.000 0.000 0.222 290 G HA3 -0.142 3.818 3.960 0.000 0.000 0.222 290 G C 0.000 174.929 174.900 0.047 0.000 1.364 290 G CA 0.023 45.161 45.100 0.064 0.000 0.866 290 G HN 0.521 nan 8.290 nan 0.000 0.555 291 A N -0.416 122.427 122.820 0.039 0.000 2.806 291 A HA 0.906 5.226 4.320 0.000 0.000 0.266 291 A C 1.127 178.714 177.584 0.004 0.000 0.926 291 A CA 1.368 53.412 52.037 0.011 0.000 1.068 291 A CB -0.161 18.859 19.000 0.034 0.000 1.189 291 A HN 2.782 nan 8.150 nan 0.000 0.481 292 G N -0.852 107.951 108.800 0.006 0.000 2.491 292 G HA2 0.350 4.310 3.960 0.000 0.000 0.183 292 G HA3 0.350 4.310 3.960 0.000 0.000 0.183 292 G C -0.751 174.153 174.900 0.008 0.000 1.221 292 G CA 0.183 45.285 45.100 0.004 0.000 0.996 292 G HN 0.387 nan 8.290 nan 0.000 0.474 293 T N 1.602 116.160 114.554 0.008 0.000 2.767 293 T HA 0.579 4.929 4.350 0.000 0.000 0.284 293 T C 0.080 174.785 174.700 0.009 0.000 0.973 293 T CA 0.022 62.127 62.100 0.008 0.000 0.996 293 T CB 1.214 70.086 68.868 0.006 0.000 0.927 293 T HN 0.593 nan 8.240 nan 0.000 0.456 294 M N 4.672 124.279 119.600 0.011 0.000 2.180 294 M HA 0.533 5.013 4.480 0.000 0.000 0.350 294 M C -1.526 174.779 176.300 0.009 0.000 1.125 294 M CA -0.788 54.518 55.300 0.010 0.000 1.031 294 M CB 0.330 32.939 32.600 0.016 0.000 1.623 294 M HN 0.459 nan 8.290 nan 0.000 0.451 295 I N 4.625 125.198 120.570 0.005 0.000 2.359 295 I HA 0.466 4.636 4.170 0.000 0.000 0.294 295 I C 0.234 176.354 176.117 0.005 0.000 0.987 295 I CA -0.079 61.224 61.300 0.005 0.000 1.225 295 I CB 1.871 39.873 38.000 0.003 0.000 1.366 295 I HN 0.722 nan 8.210 nan 0.000 0.466 296 T N 1.576 116.135 114.554 0.008 0.000 2.930 296 T HA 0.782 5.132 4.350 0.000 0.000 0.290 296 T C 0.263 174.968 174.700 0.008 0.000 1.052 296 T CA -0.907 61.198 62.100 0.009 0.000 1.017 296 T CB 1.411 70.288 68.868 0.014 0.000 1.137 296 T HN 0.681 nan 8.240 nan 0.000 0.511 297 G N 0.000 108.805 108.800 0.008 0.000 5.446 297 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 297 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 297 G CA 0.000 45.104 45.100 0.007 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925