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 3iot_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQQQ 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.534 176.600 -0.110 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 1 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 2 I N -0.480 120.025 120.570 -0.107 0.000 2.086 2 I HA 0.467 4.637 4.170 -0.000 0.000 0.233 2 I C 1.847 177.899 176.117 -0.110 0.000 1.060 2 I CA 3.985 65.210 61.300 -0.125 0.000 1.326 2 I CB -0.675 37.263 38.000 -0.103 0.000 1.067 2 I HN 1.645 nan 8.210 nan 0.000 0.398 3 E N -2.559 117.597 120.200 -0.073 0.000 2.053 3 E HA 0.435 4.785 4.350 -0.000 0.000 0.277 3 E C 1.332 177.914 176.600 -0.030 0.000 1.060 3 E CA 1.477 57.847 56.400 -0.050 0.000 2.044 3 E CB -1.142 28.523 29.700 -0.058 0.000 3.016 3 E HN 2.658 nan 8.360 nan 0.000 1.095 4 E N -0.567 119.617 120.200 -0.027 0.000 6.582 4 E HA 0.454 4.804 4.350 -0.000 0.000 0.193 4 E C 1.215 177.816 176.600 0.002 0.000 1.234 4 E CA 1.361 57.753 56.400 -0.014 0.000 1.476 4 E CB -2.694 26.995 29.700 -0.018 0.000 0.955 4 E HN 2.567 nan 8.360 nan 0.000 0.300 5 G N 0.851 109.659 108.800 0.014 0.000 2.157 5 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.239 5 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.239 5 G C 0.415 175.341 174.900 0.043 0.000 0.982 5 G CA 1.253 46.370 45.100 0.029 0.000 0.650 5 G HN 2.062 nan 8.290 nan 0.000 0.527 6 K N -1.363 119.059 120.400 0.037 0.000 2.367 6 K HA 0.891 5.211 4.320 -0.000 0.000 0.272 6 K C -1.361 175.254 176.600 0.025 0.000 1.046 6 K CA -1.302 55.014 56.287 0.048 0.000 0.895 6 K CB 1.412 33.935 32.500 0.039 0.000 1.512 6 K HN 0.262 nan 8.250 nan 0.000 0.433 7 L N 1.357 122.589 121.223 0.016 0.000 2.408 7 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 7 L C -1.453 175.392 176.870 -0.041 0.000 0.986 7 L CA -1.124 53.687 54.840 -0.048 0.000 0.820 7 L CB 2.286 44.275 42.059 -0.116 0.000 1.303 7 L HN 0.523 nan 8.230 nan 0.000 0.411 8 V N 5.438 125.311 119.914 -0.068 0.000 2.531 8 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 8 V C -0.830 175.239 176.094 -0.042 0.000 1.034 8 V CA -0.224 62.061 62.300 -0.026 0.000 0.865 8 V CB 1.846 33.653 31.823 -0.028 0.000 0.995 8 V HN 0.585 nan 8.190 nan 0.000 0.424 9 I N 6.521 127.142 120.570 0.085 0.000 2.465 9 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 9 I C -1.247 175.143 176.117 0.456 0.000 1.014 9 I CA -0.441 60.961 61.300 0.169 0.000 1.093 9 I CB 2.032 40.104 38.000 0.119 0.000 1.267 9 I HN 0.565 nan 8.210 nan 0.000 0.431 10 W N 7.362 128.777 121.300 0.191 0.000 2.429 10 W HA 0.677 5.337 4.660 0.000 0.000 0.314 10 W C -0.353 176.359 176.519 0.322 0.000 1.062 10 W CA -0.908 56.562 57.345 0.209 0.000 1.211 10 W CB 1.294 30.855 29.460 0.168 0.000 1.305 10 W HN 0.227 nan 8.180 nan 0.000 0.476 11 I N 2.941 123.773 120.570 0.437 0.000 3.095 11 I HA 0.376 4.546 4.170 -0.000 0.000 0.310 11 I C -0.469 175.807 176.117 0.265 0.000 1.196 11 I CA -0.946 60.573 61.300 0.364 0.000 0.985 11 I CB 1.883 39.971 38.000 0.147 0.000 1.250 11 I HN 0.181 nan 8.210 nan 0.000 0.446 12 N N 2.782 121.643 118.700 0.268 0.000 2.513 12 N HA 0.243 4.983 4.740 -0.000 0.000 0.268 12 N C 0.975 176.509 175.510 0.041 0.000 1.180 12 N CA 0.990 54.165 53.050 0.210 0.000 0.948 12 N CB 1.697 40.298 38.487 0.191 0.000 1.083 12 N HN 0.759 nan 8.380 nan 0.000 0.455 13 G N 2.033 110.822 108.800 -0.018 0.000 2.469 13 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 13 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 13 G C 0.886 175.728 174.900 -0.097 0.000 1.136 13 G CA 1.262 46.228 45.100 -0.222 0.000 0.759 13 G HN 0.839 nan 8.290 nan 0.000 0.562 14 D N -0.061 120.329 120.400 -0.017 0.000 2.378 14 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 14 D C 0.950 177.262 176.300 0.020 0.000 1.012 14 D CA 0.514 54.517 54.000 0.006 0.000 0.905 14 D CB 0.072 40.868 40.800 -0.007 0.000 0.895 14 D HN 0.103 nan 8.370 nan 0.000 0.532 15 K N -0.172 120.247 120.400 0.032 0.000 2.416 15 K HA 0.512 4.832 4.320 -0.000 0.000 0.244 15 K C 0.862 177.511 176.600 0.081 0.000 1.044 15 K CA -0.688 55.620 56.287 0.036 0.000 0.972 15 K CB 0.405 32.910 32.500 0.007 0.000 1.286 15 K HN -0.001 nan 8.250 nan 0.000 0.500 16 G N 1.670 110.484 108.800 0.024 0.000 3.316 16 G HA2 0.074 4.034 3.960 -0.000 0.000 0.255 16 G HA3 0.074 4.034 3.960 -0.000 0.000 0.255 16 G C 0.784 175.661 174.900 -0.038 0.000 0.880 16 G CA -0.129 44.958 45.100 -0.022 0.000 1.956 16 G HN 0.618 nan 8.290 nan 0.000 0.634 17 Y N -0.557 119.680 120.300 -0.106 0.000 2.352 17 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 17 Y C 2.022 177.896 175.900 -0.044 0.000 1.136 17 Y CA 1.196 59.241 58.100 -0.092 0.000 1.227 17 Y CB -0.326 38.049 38.460 -0.143 0.000 0.991 17 Y HN 0.371 nan 8.280 nan 0.000 0.545 18 N N 0.794 119.052 118.700 -0.735 0.000 2.135 18 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 18 N C 2.214 177.598 175.510 -0.209 0.000 1.027 18 N CA 0.977 53.719 53.050 -0.514 0.000 0.849 18 N CB -0.519 37.647 38.487 -0.534 0.000 1.002 18 N HN 0.526 nan 8.380 nan 0.000 0.425 19 G N 1.231 109.934 108.800 -0.162 0.000 2.450 19 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 19 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 19 G C 1.438 176.317 174.900 -0.035 0.000 1.130 19 G CA 0.511 45.566 45.100 -0.076 0.000 0.760 19 G HN 0.118 nan 8.290 nan 0.000 0.557 20 L N 1.273 122.478 121.223 -0.030 0.000 2.007 20 L HA 0.278 4.618 4.340 -0.000 0.000 0.205 20 L C 3.061 179.993 176.870 0.103 0.000 1.073 20 L CA 2.090 56.951 54.840 0.035 0.000 0.744 20 L CB -0.910 41.140 42.059 -0.015 0.000 0.898 20 L HN 0.204 nan 8.230 nan 0.000 0.435 21 A N -1.105 121.764 122.820 0.082 0.000 2.139 21 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 21 A C 2.109 179.745 177.584 0.087 0.000 1.159 21 A CA 1.748 53.851 52.037 0.110 0.000 0.662 21 A CB -0.626 18.430 19.000 0.093 0.000 0.796 21 A HN 0.563 nan 8.150 nan 0.000 0.463 22 E N -0.565 119.662 120.200 0.046 0.000 2.072 22 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 22 E C 1.865 178.496 176.600 0.052 0.000 0.985 22 E CA 1.310 57.731 56.400 0.035 0.000 0.801 22 E CB -0.212 29.492 29.700 0.007 0.000 0.750 22 E HN 0.326 nan 8.360 nan 0.000 0.452 23 V N -0.086 119.863 119.914 0.058 0.000 2.809 23 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 23 V C 2.045 178.160 176.094 0.034 0.000 1.080 23 V CA 1.529 63.845 62.300 0.026 0.000 1.102 23 V CB -0.630 31.190 31.823 -0.006 0.000 0.705 23 V HN 0.392 nan 8.190 nan 0.000 0.475 24 G N 0.669 109.576 108.800 0.179 0.000 2.414 24 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.215 24 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.215 24 G C 1.553 176.567 174.900 0.190 0.000 1.188 24 G CA 1.083 46.343 45.100 0.268 0.000 0.783 24 G HN 0.523 nan 8.290 nan 0.000 0.537 25 K N 0.930 121.407 120.400 0.127 0.000 2.211 25 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 25 K C 2.200 178.845 176.600 0.075 0.000 1.050 25 K CA 1.581 57.925 56.287 0.094 0.000 0.945 25 K CB -0.206 32.334 32.500 0.067 0.000 0.732 25 K HN 0.318 nan 8.250 nan 0.000 0.451 26 K N -0.753 119.691 120.400 0.074 0.000 2.155 26 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 26 K C 1.868 178.503 176.600 0.060 0.000 1.052 26 K CA 1.131 57.462 56.287 0.074 0.000 0.948 26 K CB -0.197 32.358 32.500 0.091 0.000 0.728 26 K HN 0.239 nan 8.250 nan 0.000 0.448 27 F N 1.944 121.771 119.950 -0.204 0.000 2.149 27 F HA -0.069 4.458 4.527 -0.000 0.000 0.294 27 F C 2.251 177.910 175.800 -0.235 0.000 1.095 27 F CA 1.507 59.211 58.000 -0.494 0.000 1.276 27 F CB -0.071 38.555 39.000 -0.623 0.000 1.023 27 F HN 0.097 nan 8.300 nan 0.000 0.480 28 E N 0.423 120.689 120.200 0.109 0.000 2.118 28 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 28 E C 2.168 178.744 176.600 -0.039 0.000 0.992 28 E CA 1.284 57.724 56.400 0.068 0.000 0.804 28 E CB -0.189 29.583 29.700 0.120 0.000 0.741 28 E HN 0.372 nan 8.360 nan 0.000 0.458 29 K N -0.148 120.230 120.400 -0.036 0.000 2.283 29 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 29 K C 0.859 177.416 176.600 -0.070 0.000 1.048 29 K CA 1.466 57.733 56.287 -0.034 0.000 0.948 29 K CB 0.228 32.725 32.500 -0.004 0.000 0.742 29 K HN 0.085 nan 8.250 nan 0.000 0.458 30 D N -1.339 118.974 120.400 -0.145 0.000 2.323 30 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 30 D C 1.367 177.539 176.300 -0.213 0.000 0.973 30 D CA 1.104 55.014 54.000 -0.150 0.000 0.890 30 D CB 0.385 41.129 40.800 -0.093 0.000 1.011 30 D HN 0.168 nan 8.370 nan 0.000 0.499 31 T N -2.230 112.106 114.554 -0.364 0.000 3.023 31 T HA 0.347 4.697 4.350 -0.000 0.000 0.249 31 T C 1.578 176.186 174.700 -0.153 0.000 1.050 31 T CA 0.423 62.332 62.100 -0.319 0.000 1.088 31 T CB 0.857 69.379 68.868 -0.576 0.000 0.946 31 T HN 0.189 nan 8.240 nan 0.000 0.480 32 G N 1.779 110.509 108.800 -0.116 0.000 2.142 32 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.225 32 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.225 32 G C -0.221 174.689 174.900 0.016 0.000 1.015 32 G CA -0.490 44.589 45.100 -0.034 0.000 0.716 32 G HN 0.453 nan 8.290 nan 0.000 0.508 33 I N 0.466 121.068 120.570 0.054 0.000 2.355 33 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 33 I C 0.478 176.719 176.117 0.208 0.000 0.999 33 I CA -1.534 59.866 61.300 0.166 0.000 1.163 33 I CB 1.422 39.612 38.000 0.318 0.000 1.316 33 I HN 0.015 nan 8.210 nan 0.000 0.454 34 K N 4.679 125.162 120.400 0.138 0.000 2.363 34 K HA 0.310 4.630 4.320 -0.000 0.000 0.289 34 K C -0.536 176.139 176.600 0.126 0.000 1.063 34 K CA 0.012 56.372 56.287 0.121 0.000 0.967 34 K CB 0.608 33.157 32.500 0.082 0.000 0.987 34 K HN 0.330 nan 8.250 nan 0.000 0.473 35 V N 3.918 123.921 119.914 0.149 0.000 2.370 35 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 35 V C -0.283 175.881 176.094 0.117 0.000 1.029 35 V CA -0.689 61.686 62.300 0.125 0.000 0.870 35 V CB 1.549 33.487 31.823 0.193 0.000 0.984 35 V HN 0.748 nan 8.190 nan 0.000 0.451 36 T N 4.143 118.756 114.554 0.098 0.000 2.809 36 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 36 T C -0.269 174.527 174.700 0.160 0.000 1.015 36 T CA -0.491 61.685 62.100 0.126 0.000 0.954 36 T CB 1.267 70.204 68.868 0.115 0.000 0.950 36 T HN 0.292 nan 8.240 nan 0.000 0.450 37 V N 4.476 124.506 119.914 0.192 0.000 2.498 37 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 37 V C 0.273 176.541 176.094 0.291 0.000 1.048 37 V CA -0.595 61.854 62.300 0.248 0.000 0.967 37 V CB 0.576 32.549 31.823 0.249 0.000 0.988 37 V HN 0.985 nan 8.190 nan 0.000 0.473 38 E N 3.192 123.572 120.200 0.301 0.000 2.413 38 E HA 0.635 4.985 4.350 -0.000 0.000 0.277 38 E C -1.394 175.198 176.600 -0.014 0.000 0.958 38 E CA -0.993 55.492 56.400 0.140 0.000 0.779 38 E CB 1.978 31.708 29.700 0.051 0.000 1.278 38 E HN 0.937 nan 8.360 nan 0.000 0.456 39 H N -1.117 117.790 119.070 -0.272 0.000 2.429 39 H HA 0.409 4.965 4.556 -0.000 0.000 0.231 39 H C -2.695 172.421 175.328 -0.354 0.000 1.416 39 H CA -1.978 53.878 56.048 -0.320 0.000 1.443 39 H CB 0.140 29.676 29.762 -0.376 0.000 1.591 39 H HN 0.285 nan 8.280 nan 0.000 0.507 40 P HA 0.061 nan 4.420 nan 0.000 0.276 40 P C -0.100 177.017 177.300 -0.304 0.000 1.244 40 P CA -0.390 62.418 63.100 -0.486 0.000 0.801 40 P CB 1.268 32.548 31.700 -0.700 0.000 1.006 41 D N 1.457 121.729 120.400 -0.213 0.000 2.450 41 D HA -0.012 4.628 4.640 -0.000 0.000 0.247 41 D C 0.146 176.374 176.300 -0.120 0.000 1.162 41 D CA 0.351 54.278 54.000 -0.121 0.000 0.879 41 D CB 0.063 40.808 40.800 -0.091 0.000 1.163 41 D HN 0.156 nan 8.370 nan 0.000 0.472 42 K N 2.166 122.524 120.400 -0.070 0.000 3.490 42 K HA -0.194 4.126 4.320 -0.000 0.000 0.273 42 K C 1.137 177.650 176.600 -0.146 0.000 0.916 42 K CA 0.390 56.629 56.287 -0.081 0.000 0.718 42 K CB -1.488 30.983 32.500 -0.049 0.000 1.477 42 K HN 0.491 nan 8.250 nan 0.000 0.452 43 L N -0.426 120.677 121.223 -0.199 0.000 2.083 43 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 43 L C 2.063 178.847 176.870 -0.143 0.000 1.083 43 L CA 1.790 56.511 54.840 -0.199 0.000 0.752 43 L CB -0.519 41.397 42.059 -0.239 0.000 0.899 43 L HN 0.397 nan 8.230 nan 0.000 0.433 44 E N 0.495 120.418 120.200 -0.461 0.000 2.455 44 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 44 E C 1.050 177.565 176.600 -0.143 0.000 1.045 44 E CA 1.324 57.393 56.400 -0.552 0.000 0.872 44 E CB -0.283 28.598 29.700 -1.365 0.000 0.792 44 E HN 0.746 nan 8.360 nan 0.000 0.542 45 E N 0.621 120.767 120.200 -0.090 0.000 2.399 45 E HA 0.099 4.449 4.350 -0.000 0.000 0.205 45 E C 1.790 178.403 176.600 0.022 0.000 0.906 45 E CA 0.030 56.423 56.400 -0.010 0.000 0.998 45 E CB 0.042 29.726 29.700 -0.028 0.000 1.002 45 E HN 0.219 nan 8.360 nan 0.000 0.501 46 K N 0.671 121.091 120.400 0.033 0.000 2.097 46 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 46 K C 2.028 178.709 176.600 0.136 0.000 1.050 46 K CA 0.538 56.875 56.287 0.083 0.000 0.938 46 K CB -0.307 32.246 32.500 0.088 0.000 0.718 46 K HN 0.056 nan 8.250 nan 0.000 0.442 47 F N 2.626 122.589 119.950 0.021 0.000 2.095 47 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 47 F C -0.945 174.689 175.800 -0.277 0.000 1.104 47 F CA 1.312 59.227 58.000 -0.142 0.000 1.232 47 F CB -0.844 37.961 39.000 -0.326 0.000 0.987 47 F HN 0.026 nan 8.300 nan 0.000 0.475 48 P HA -0.157 nan 4.420 nan 0.000 0.220 48 P C 1.214 178.438 177.300 -0.128 0.000 1.148 48 P CA 1.418 64.463 63.100 -0.092 0.000 0.803 48 P CB 0.003 31.739 31.700 0.060 0.000 0.782 49 Q N -0.452 119.290 119.800 -0.098 0.000 1.941 49 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 49 Q C 2.129 178.035 176.000 -0.156 0.000 0.982 49 Q CA 1.857 57.604 55.803 -0.094 0.000 0.839 49 Q CB -1.265 27.444 28.738 -0.048 0.000 0.904 49 Q HN 0.142 nan 8.270 nan 0.000 0.427 50 V N -1.977 117.824 119.914 -0.189 0.000 2.453 50 V HA -0.032 4.088 4.120 -0.000 0.000 0.247 50 V C 2.000 177.873 176.094 -0.369 0.000 1.048 50 V CA 1.613 63.775 62.300 -0.230 0.000 1.049 50 V CB -1.336 30.380 31.823 -0.178 0.000 0.672 50 V HN 0.314 nan 8.190 nan 0.000 0.457 51 A N 0.612 123.077 122.820 -0.592 0.000 2.067 51 A HA 0.256 4.576 4.320 -0.000 0.000 0.219 51 A C 2.370 179.716 177.584 -0.396 0.000 1.158 51 A CA 1.636 53.267 52.037 -0.677 0.000 0.661 51 A CB -0.772 17.499 19.000 -1.214 0.000 0.801 51 A HN 0.898 nan 8.150 nan 0.000 0.452 52 A N -0.232 122.409 122.820 -0.299 0.000 2.067 52 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 52 A C 2.051 179.542 177.584 -0.155 0.000 1.158 52 A CA 1.908 53.832 52.037 -0.188 0.000 0.661 52 A CB -0.822 18.096 19.000 -0.137 0.000 0.801 52 A HN 0.704 nan 8.150 nan 0.000 0.452 53 T N -5.084 109.369 114.554 -0.169 0.000 3.145 53 T HA 0.440 4.790 4.350 -0.000 0.000 0.255 53 T C 1.280 175.894 174.700 -0.144 0.000 1.039 53 T CA 0.939 62.959 62.100 -0.133 0.000 0.928 53 T CB 0.217 69.017 68.868 -0.114 0.000 1.029 53 T HN 1.542 nan 8.240 nan 0.000 0.554 54 G N 1.133 109.824 108.800 -0.182 0.000 2.179 54 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 54 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 54 G C -0.206 174.569 174.900 -0.208 0.000 0.977 54 G CA 0.198 45.189 45.100 -0.181 0.000 0.641 54 G HN 0.586 nan 8.290 nan 0.000 0.533 55 D N 0.058 120.319 120.400 -0.232 0.000 2.539 55 D HA 0.652 5.292 4.640 -0.000 0.000 0.276 55 D C 1.081 177.159 176.300 -0.370 0.000 1.206 55 D CA 1.113 54.970 54.000 -0.238 0.000 1.081 55 D CB 0.482 41.180 40.800 -0.170 0.000 1.142 55 D HN 1.398 nan 8.370 nan 0.000 0.595 56 G N -0.454 108.116 108.800 -0.383 0.000 2.610 56 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.304 56 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.304 56 G C -2.796 171.688 174.900 -0.695 0.000 1.309 56 G CA -0.758 43.945 45.100 -0.662 0.000 0.906 56 G HN 0.467 nan 8.290 nan 0.000 0.521 57 P HA 0.355 nan 4.420 nan 0.000 0.276 57 P C -0.092 176.986 177.300 -0.369 0.000 1.252 57 P CA -0.149 62.499 63.100 -0.754 0.000 0.802 57 P CB 0.951 31.990 31.700 -1.102 0.000 1.035 58 D N -0.143 120.107 120.400 -0.250 0.000 2.137 58 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 58 D C 0.993 177.206 176.300 -0.144 0.000 0.970 58 D CA 1.300 55.197 54.000 -0.171 0.000 0.837 58 D CB 0.053 40.768 40.800 -0.142 0.000 0.981 58 D HN 0.478 nan 8.370 nan 0.000 0.475 59 I N -2.379 118.107 120.570 -0.141 0.000 2.934 59 I HA 0.574 4.744 4.170 -0.000 0.000 0.306 59 I C -1.235 174.846 176.117 -0.060 0.000 1.110 59 I CA -1.270 59.948 61.300 -0.136 0.000 1.019 59 I CB 3.109 40.996 38.000 -0.189 0.000 1.227 59 I HN -0.259 nan 8.210 nan 0.000 0.434 60 I N 3.306 123.795 120.570 -0.135 0.000 2.534 60 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 60 I C -1.839 174.344 176.117 0.109 0.000 1.077 60 I CA -0.413 60.896 61.300 0.015 0.000 1.051 60 I CB 1.839 39.635 38.000 -0.340 0.000 1.234 60 I HN 0.539 nan 8.210 nan 0.000 0.425 61 F N 8.083 128.229 119.950 0.327 0.000 2.361 61 F HA 0.497 5.024 4.527 0.000 0.000 0.364 61 F C -0.447 175.622 175.800 0.448 0.000 1.117 61 F CA -0.103 58.099 58.000 0.336 0.000 1.071 61 F CB 0.922 40.061 39.000 0.231 0.000 1.188 61 F HN 0.407 nan 8.300 nan 0.000 0.464 62 W N 2.074 123.512 121.300 0.231 0.000 3.025 62 W HA 0.670 5.330 4.660 -0.000 0.000 0.343 62 W C -1.125 175.282 176.519 -0.187 0.000 1.246 62 W CA -1.393 56.008 57.345 0.094 0.000 1.178 62 W CB 1.754 31.357 29.460 0.237 0.000 1.463 62 W HN 0.488 nan 8.180 nan 0.000 0.578 63 A N 1.178 123.739 122.820 -0.433 0.000 2.531 63 A HA -0.037 4.283 4.320 -0.000 0.000 0.236 63 A C 0.922 178.322 177.584 -0.306 0.000 1.062 63 A CA 1.194 53.055 52.037 -0.293 0.000 0.760 63 A CB -0.192 18.616 19.000 -0.321 0.000 0.995 63 A HN 0.807 nan 8.150 nan 0.000 0.501 64 H N 0.561 119.415 119.070 -0.361 0.000 2.491 64 H HA -0.117 4.439 4.556 -0.000 0.000 0.290 64 H C 1.133 176.347 175.328 -0.189 0.000 1.050 64 H CA 1.298 57.104 56.048 -0.403 0.000 1.309 64 H CB 0.036 29.682 29.762 -0.193 0.000 1.392 64 H HN 0.730 nan 8.280 nan 0.000 0.554 65 D N 0.777 120.682 120.400 -0.825 0.000 2.178 65 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 65 D C 2.092 178.233 176.300 -0.264 0.000 0.974 65 D CA 0.655 54.299 54.000 -0.593 0.000 0.841 65 D CB -0.305 40.179 40.800 -0.526 0.000 0.953 65 D HN 0.267 nan 8.370 nan 0.000 0.478 66 R N -0.428 119.973 120.500 -0.164 0.000 2.189 66 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 66 R C 1.841 177.867 176.300 -0.457 0.000 1.074 66 R CA 0.378 56.345 56.100 -0.223 0.000 0.991 66 R CB -0.774 29.496 30.300 -0.051 0.000 0.883 66 R HN 0.081 nan 8.270 nan 0.000 0.457 67 F N -0.528 119.152 119.950 -0.450 0.000 2.293 67 F HA 0.116 4.643 4.527 -0.000 0.000 0.300 67 F C 2.254 177.874 175.800 -0.301 0.000 1.086 67 F CA 1.007 58.801 58.000 -0.344 0.000 1.375 67 F CB -1.146 37.819 39.000 -0.059 0.000 1.045 67 F HN 0.176 nan 8.300 nan 0.000 0.516 68 G N 0.106 108.870 108.800 -0.059 0.000 2.491 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 68 G C 2.108 176.825 174.900 -0.305 0.000 1.180 68 G CA 1.030 46.066 45.100 -0.106 0.000 0.774 68 G HN 0.492 nan 8.290 nan 0.000 0.562 69 G N -0.489 108.166 108.800 -0.242 0.000 2.422 69 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 69 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 69 G C 1.636 176.500 174.900 -0.059 0.000 1.146 69 G CA 1.056 46.058 45.100 -0.163 0.000 0.769 69 G HN 0.406 nan 8.290 nan 0.000 0.547 70 Y N 1.176 121.390 120.300 -0.143 0.000 2.163 70 Y HA 0.130 4.680 4.550 -0.000 0.000 0.288 70 Y C 3.099 178.865 175.900 -0.224 0.000 1.136 70 Y CA 0.026 58.037 58.100 -0.148 0.000 1.147 70 Y CB -1.226 37.106 38.460 -0.214 0.000 0.987 70 Y HN 0.251 nan 8.280 nan 0.000 0.509 71 A N 0.132 122.837 122.820 -0.192 0.000 1.933 71 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 71 A C 2.329 179.663 177.584 -0.416 0.000 1.175 71 A CA 2.364 54.197 52.037 -0.341 0.000 0.628 71 A CB -1.156 17.547 19.000 -0.495 0.000 0.814 71 A HN 0.493 nan 8.150 nan 0.000 0.444 72 Q N -1.036 118.436 119.800 -0.546 0.000 2.230 72 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 72 Q C 2.068 178.010 176.000 -0.096 0.000 0.963 72 Q CA 1.762 57.401 55.803 -0.274 0.000 0.866 72 Q CB -1.043 27.596 28.738 -0.165 0.000 0.931 72 Q HN 0.644 nan 8.270 nan 0.000 0.452 73 S N -0.722 114.929 115.700 -0.081 0.000 2.603 73 S HA 0.382 4.852 4.470 -0.000 0.000 0.220 73 S C 1.567 176.139 174.600 -0.047 0.000 0.967 73 S CA 0.473 58.651 58.200 -0.037 0.000 0.920 73 S CB 0.092 63.289 63.200 -0.005 0.000 0.773 73 S HN 1.412 nan 8.310 nan 0.000 0.529 74 G N 1.359 110.123 108.800 -0.061 0.000 2.176 74 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 74 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 74 G C 0.476 175.337 174.900 -0.065 0.000 1.024 74 G CA 0.277 45.345 45.100 -0.055 0.000 0.755 74 G HN 0.521 nan 8.290 nan 0.000 0.507 75 L N -1.109 120.078 121.223 -0.061 0.000 2.558 75 L HA 0.384 4.724 4.340 -0.000 0.000 0.225 75 L C 1.108 177.947 176.870 -0.052 0.000 1.128 75 L CA 0.431 55.229 54.840 -0.069 0.000 0.868 75 L CB 0.069 42.104 42.059 -0.039 0.000 1.006 75 L HN 0.242 nan 8.230 nan 0.000 0.454 76 L N -0.259 120.923 121.223 -0.069 0.000 2.365 76 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 76 L C 0.125 176.950 176.870 -0.075 0.000 1.000 76 L CA -0.590 54.191 54.840 -0.098 0.000 0.819 76 L CB 1.872 43.833 42.059 -0.163 0.000 1.284 76 L HN -0.138 nan 8.230 nan 0.000 0.418 77 A N 2.087 124.861 122.820 -0.077 0.000 2.371 77 A HA 0.247 4.567 4.320 -0.000 0.000 0.257 77 A C -0.034 177.523 177.584 -0.046 0.000 1.089 77 A CA -0.270 51.734 52.037 -0.055 0.000 0.794 77 A CB 0.467 19.435 19.000 -0.053 0.000 1.029 77 A HN 0.782 nan 8.150 nan 0.000 0.488 78 E N 2.105 122.294 120.200 -0.019 0.000 2.223 78 E HA 0.361 4.711 4.350 -0.000 0.000 0.282 78 E C -0.149 176.451 176.600 0.000 0.000 1.046 78 E CA -0.410 55.990 56.400 -0.000 0.000 0.857 78 E CB 0.256 29.967 29.700 0.018 0.000 1.055 78 E HN 0.552 nan 8.360 nan 0.000 0.409 79 I N 1.758 122.322 120.570 -0.011 0.000 2.823 79 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 79 I C 0.141 176.313 176.117 0.091 0.000 1.091 79 I CA -0.541 60.771 61.300 0.020 0.000 1.365 79 I CB 1.270 39.213 38.000 -0.096 0.000 1.427 79 I HN 0.393 nan 8.210 nan 0.000 0.583 80 T N 0.792 115.440 114.554 0.157 0.000 3.504 80 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 80 T C -2.458 172.344 174.700 0.170 0.000 1.530 80 T CA -1.222 60.951 62.100 0.122 0.000 1.652 80 T CB -0.123 68.794 68.868 0.082 0.000 0.895 80 T HN 0.551 nan 8.240 nan 0.000 0.674 81 P HA 0.258 nan 4.420 nan 0.000 0.281 81 P C -0.055 177.304 177.300 0.099 0.000 1.252 81 P CA -0.147 63.106 63.100 0.256 0.000 0.778 81 P CB 0.975 32.882 31.700 0.345 0.000 0.895 82 D N 2.549 123.023 120.400 0.123 0.000 2.354 82 D HA -0.065 4.575 4.640 -0.000 0.000 0.238 82 D C 0.998 177.315 176.300 0.028 0.000 1.250 82 D CA -0.227 53.809 54.000 0.060 0.000 0.911 82 D CB 1.121 41.959 40.800 0.064 0.000 1.163 82 D HN 0.326 nan 8.370 nan 0.000 0.456 83 K N 0.072 120.469 120.400 -0.006 0.000 2.147 83 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 83 K C 1.974 178.581 176.600 0.011 0.000 1.049 83 K CA 1.189 57.455 56.287 -0.034 0.000 0.936 83 K CB -0.344 32.141 32.500 -0.026 0.000 0.722 83 K HN 0.506 nan 8.250 nan 0.000 0.446 84 A N 0.761 123.616 122.820 0.058 0.000 1.877 84 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 84 A C 1.951 179.635 177.584 0.167 0.000 1.186 84 A CA 1.358 53.450 52.037 0.091 0.000 0.620 84 A CB -0.776 18.275 19.000 0.084 0.000 0.822 84 A HN 0.509 nan 8.150 nan 0.000 0.443 85 F N 0.754 120.715 119.950 0.019 0.000 2.325 85 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 85 F C 2.311 178.198 175.800 0.145 0.000 1.090 85 F CA 1.534 59.566 58.000 0.053 0.000 1.392 85 F CB -0.544 38.474 39.000 0.030 0.000 1.053 85 F HN 0.339 nan 8.300 nan 0.000 0.521 86 Q N -0.230 119.538 119.800 -0.054 0.000 2.124 86 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 86 Q C 1.482 177.575 176.000 0.155 0.000 0.977 86 Q CA 1.614 57.359 55.803 -0.097 0.000 0.850 86 Q CB -0.259 28.217 28.738 -0.437 0.000 0.901 86 Q HN 0.335 nan 8.270 nan 0.000 0.429 87 D N 0.258 120.701 120.400 0.071 0.000 2.348 87 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 87 D C 1.245 177.588 176.300 0.072 0.000 0.970 87 D CA 0.819 54.869 54.000 0.085 0.000 0.889 87 D CB 0.104 40.940 40.800 0.060 0.000 0.912 87 D HN 0.189 nan 8.370 nan 0.000 0.524 88 K N -0.330 120.100 120.400 0.051 0.000 2.217 88 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 88 K C 0.839 177.378 176.600 -0.103 0.000 1.051 88 K CA 0.458 56.754 56.287 0.016 0.000 0.952 88 K CB 0.452 33.020 32.500 0.114 0.000 0.736 88 K HN 0.131 nan 8.250 nan 0.000 0.453 89 L N 0.497 121.632 121.223 -0.146 0.000 2.358 89 L HA 0.276 4.616 4.340 -0.000 0.000 0.268 89 L C -0.173 176.556 176.870 -0.235 0.000 1.032 89 L CA -1.341 53.290 54.840 -0.349 0.000 0.805 89 L CB 0.323 42.022 42.059 -0.600 0.000 1.253 89 L HN -0.085 nan 8.230 nan 0.000 0.452 90 Y N 1.236 121.309 120.300 -0.378 0.000 2.620 90 Y HA 0.060 4.610 4.550 -0.000 0.000 0.330 90 Y C -1.439 174.216 175.900 -0.409 0.000 1.186 90 Y CA -2.159 55.670 58.100 -0.451 0.000 1.467 90 Y CB -0.190 37.774 38.460 -0.827 0.000 1.262 90 Y HN 0.376 nan 8.280 nan 0.000 0.550 91 P HA -0.217 nan 4.420 nan 0.000 0.218 91 P C 1.481 178.858 177.300 0.127 0.000 1.148 91 P CA 1.486 64.683 63.100 0.162 0.000 0.822 91 P CB -0.127 31.653 31.700 0.133 0.000 0.784 92 F N 0.207 120.203 119.950 0.076 0.000 2.293 92 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 92 F C 1.703 177.501 175.800 -0.005 0.000 1.086 92 F CA 1.565 59.573 58.000 0.014 0.000 1.375 92 F CB -2.434 36.552 39.000 -0.023 0.000 1.045 92 F HN -0.094 nan 8.300 nan 0.000 0.516 93 T N -3.684 110.739 114.554 -0.218 0.000 2.951 93 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 93 T C 1.610 176.223 174.700 -0.144 0.000 1.073 93 T CA 1.044 63.025 62.100 -0.198 0.000 1.134 93 T CB -1.258 67.295 68.868 -0.524 0.000 0.884 93 T HN 0.556 nan 8.240 nan 0.000 0.479 94 W N 1.925 123.225 121.300 -0.001 0.000 2.467 94 W HA 0.091 4.751 4.660 0.000 0.000 0.275 94 W C 1.584 178.147 176.519 0.073 0.000 1.239 94 W CA -0.004 57.357 57.345 0.027 0.000 1.266 94 W CB 0.001 29.462 29.460 0.002 0.000 1.112 94 W HN 0.216 nan 8.180 nan 0.000 0.576 95 D N -0.227 120.342 120.400 0.282 0.000 2.347 95 D HA -0.034 4.606 4.640 -0.000 0.000 0.215 95 D C 1.932 178.397 176.300 0.275 0.000 0.976 95 D CA 0.988 55.128 54.000 0.233 0.000 0.884 95 D CB -0.252 40.564 40.800 0.026 0.000 0.915 95 D HN 0.153 nan 8.370 nan 0.000 0.526 96 A N 0.224 123.155 122.820 0.185 0.000 2.195 96 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 96 A C 1.469 179.172 177.584 0.200 0.000 1.165 96 A CA 0.206 52.300 52.037 0.095 0.000 0.806 96 A CB 0.251 19.111 19.000 -0.233 0.000 0.847 96 A HN 0.151 nan 8.150 nan 0.000 0.482 97 V N -2.428 117.628 119.914 0.238 0.000 2.887 97 V HA 0.520 4.640 4.120 -0.000 0.000 0.370 97 V C -0.068 176.210 176.094 0.306 0.000 1.322 97 V CA -0.495 61.971 62.300 0.276 0.000 1.267 97 V CB -0.800 31.180 31.823 0.260 0.000 1.344 97 V HN 0.359 nan 8.190 nan 0.000 0.573 98 R N 0.657 121.337 120.500 0.300 0.000 2.483 98 R HA 0.524 4.864 4.340 -0.000 0.000 0.303 98 R C -2.191 174.260 176.300 0.252 0.000 0.987 98 R CA -0.670 55.582 56.100 0.255 0.000 0.881 98 R CB 1.974 32.411 30.300 0.230 0.000 1.177 98 R HN 0.480 nan 8.270 nan 0.000 0.451 99 Y N 4.984 125.343 120.300 0.098 0.000 2.338 99 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 99 Y C -0.518 175.398 175.900 0.027 0.000 0.965 99 Y CA -0.441 57.696 58.100 0.061 0.000 1.208 99 Y CB 1.150 39.650 38.460 0.066 0.000 1.132 99 Y HN 0.924 nan 8.280 nan 0.000 0.469 100 N N 3.773 122.312 118.700 -0.268 0.000 2.780 100 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 100 N C 0.657 176.132 175.510 -0.059 0.000 1.102 100 N CA 1.420 54.363 53.050 -0.179 0.000 0.697 100 N CB -1.203 37.230 38.487 -0.090 0.000 1.028 100 N HN 1.214 nan 8.380 nan 0.000 0.554 101 G N -2.728 106.044 108.800 -0.047 0.000 2.168 101 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.257 101 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.257 101 G C 0.050 174.970 174.900 0.033 0.000 0.997 101 G CA 1.239 46.337 45.100 -0.002 0.000 0.708 101 G HN 1.018 nan 8.290 nan 0.000 0.520 102 K N -0.177 120.263 120.400 0.066 0.000 2.376 102 K HA 0.830 5.150 4.320 -0.000 0.000 0.257 102 K C -0.145 176.524 176.600 0.114 0.000 0.939 102 K CA -0.836 55.498 56.287 0.078 0.000 0.809 102 K CB 1.359 33.907 32.500 0.080 0.000 1.121 102 K HN 0.563 nan 8.250 nan 0.000 0.425 103 L N 2.179 123.459 121.223 0.095 0.000 2.410 103 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 103 L C 0.772 177.709 176.870 0.113 0.000 1.144 103 L CA -0.007 54.912 54.840 0.132 0.000 0.863 103 L CB 0.647 42.764 42.059 0.097 0.000 1.140 103 L HN 0.825 nan 8.230 nan 0.000 0.463 104 I N 0.936 121.592 120.570 0.144 0.000 3.813 104 I HA 0.823 4.993 4.170 -0.000 0.000 0.323 104 I C 0.019 176.180 176.117 0.074 0.000 1.536 104 I CA -0.153 61.197 61.300 0.083 0.000 1.083 104 I CB 0.278 38.336 38.000 0.095 0.000 1.265 104 I HN 0.429 nan 8.210 nan 0.000 0.507 105 A N -0.098 122.763 122.820 0.068 0.000 2.571 105 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 105 A C -2.080 175.550 177.584 0.078 0.000 1.005 105 A CA -0.562 51.503 52.037 0.046 0.000 0.682 105 A CB 0.406 19.632 19.000 0.377 0.000 1.292 105 A HN 0.089 nan 8.150 nan 0.000 0.420 106 Y N 0.578 120.993 120.300 0.192 0.000 2.326 106 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 106 Y C -2.278 173.608 175.900 -0.023 0.000 1.023 106 Y CA -2.492 55.685 58.100 0.128 0.000 1.143 106 Y CB 0.617 39.200 38.460 0.205 0.000 1.183 106 Y HN 0.364 nan 8.280 nan 0.000 0.485 107 P HA 0.088 nan 4.420 nan 0.000 0.271 107 P C 0.051 177.315 177.300 -0.060 0.000 1.216 107 P CA 0.254 63.263 63.100 -0.152 0.000 0.771 107 P CB 1.078 32.523 31.700 -0.424 0.000 0.864 108 I N 1.210 121.789 120.570 0.015 0.000 3.818 108 I HA 0.326 4.496 4.170 -0.000 0.000 0.242 108 I C 0.860 177.003 176.117 0.044 0.000 1.111 108 I CA 0.355 61.707 61.300 0.087 0.000 1.576 108 I CB -1.114 37.020 38.000 0.224 0.000 1.572 108 I HN 0.242 nan 8.210 nan 0.000 0.450 109 A N 1.120 123.970 122.820 0.051 0.000 2.401 109 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 109 A C -0.942 176.674 177.584 0.054 0.000 1.075 109 A CA -0.362 51.708 52.037 0.054 0.000 0.746 109 A CB 1.879 20.917 19.000 0.063 0.000 1.277 109 A HN -0.040 nan 8.150 nan 0.000 0.425 110 V N 1.217 121.184 119.914 0.088 0.000 2.483 110 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 110 V C -0.052 176.110 176.094 0.113 0.000 1.035 110 V CA -0.410 61.966 62.300 0.126 0.000 0.896 110 V CB 1.445 33.404 31.823 0.227 0.000 0.986 110 V HN 0.956 nan 8.190 nan 0.000 0.447 111 E N 2.302 122.574 120.200 0.119 0.000 2.246 111 E HA 0.783 5.133 4.350 -0.000 0.000 0.266 111 E C -1.028 175.681 176.600 0.180 0.000 0.880 111 E CA -0.494 55.990 56.400 0.141 0.000 0.762 111 E CB 2.078 31.878 29.700 0.166 0.000 1.180 111 E HN 0.937 nan 8.360 nan 0.000 0.416 112 A N 4.039 126.951 122.820 0.153 0.000 2.574 112 A HA 0.474 4.794 4.320 -0.000 0.000 0.297 112 A C -1.205 176.421 177.584 0.069 0.000 1.062 112 A CA -0.724 51.394 52.037 0.136 0.000 0.686 112 A CB 0.872 19.919 19.000 0.079 0.000 1.285 112 A HN 0.619 nan 8.150 nan 0.000 0.403 113 L N 1.390 122.633 121.223 0.032 0.000 2.483 113 L HA 0.402 4.742 4.340 -0.000 0.000 0.276 113 L C 0.636 177.497 176.870 -0.015 0.000 1.213 113 L CA 0.235 55.051 54.840 -0.040 0.000 0.843 113 L CB 0.922 42.913 42.059 -0.114 0.000 1.107 113 L HN 0.775 nan 8.230 nan 0.000 0.487 114 S N 1.550 117.249 115.700 -0.002 0.000 2.732 114 S HA 0.515 4.985 4.470 -0.000 0.000 0.293 114 S C -1.112 173.496 174.600 0.014 0.000 1.159 114 S CA -0.679 57.542 58.200 0.035 0.000 0.847 114 S CB 1.890 65.158 63.200 0.114 0.000 1.169 114 S HN 0.416 nan 8.310 nan 0.000 0.501 115 L N 2.739 123.976 121.223 0.023 0.000 2.264 115 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 115 L C -1.545 175.379 176.870 0.089 0.000 1.039 115 L CA -0.359 54.483 54.840 0.003 0.000 0.829 115 L CB -0.154 41.876 42.059 -0.048 0.000 1.211 115 L HN 0.620 nan 8.230 nan 0.000 0.427 116 I N 6.292 126.862 120.570 0.000 0.000 2.353 116 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 116 I C -0.732 175.366 176.117 -0.030 0.000 0.992 116 I CA -0.672 60.599 61.300 -0.048 0.000 1.268 116 I CB 1.281 39.129 38.000 -0.255 0.000 1.387 116 I HN 0.487 nan 8.210 nan 0.000 0.478 117 Y N 3.542 123.895 120.300 0.088 0.000 2.562 117 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 117 Y C -0.846 175.329 175.900 0.459 0.000 1.045 117 Y CA -1.605 56.654 58.100 0.264 0.000 1.028 117 Y CB 0.859 39.383 38.460 0.106 0.000 1.297 117 Y HN 0.467 nan 8.280 nan 0.000 0.463 118 N N 2.523 121.506 118.700 0.472 0.000 2.406 118 N HA 0.140 4.880 4.740 -0.000 0.000 0.251 118 N C 0.153 175.755 175.510 0.153 0.000 1.069 118 N CA -0.042 53.096 53.050 0.146 0.000 0.947 118 N CB 1.081 39.547 38.487 -0.034 0.000 1.111 118 N HN 0.883 nan 8.380 nan 0.000 0.497 119 K N 1.855 122.271 120.400 0.027 0.000 2.211 119 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 119 K C 0.644 177.292 176.600 0.080 0.000 1.047 119 K CA 1.117 57.462 56.287 0.097 0.000 0.935 119 K CB 0.301 32.794 32.500 -0.012 0.000 0.728 119 K HN 0.549 nan 8.250 nan 0.000 0.452 120 D N 0.777 121.197 120.400 0.032 0.000 2.084 120 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 120 D C 1.911 178.229 176.300 0.030 0.000 0.985 120 D CA 1.198 55.207 54.000 0.016 0.000 0.826 120 D CB -0.060 40.732 40.800 -0.014 0.000 0.978 120 D HN 0.145 nan 8.370 nan 0.000 0.456 121 L N -0.458 120.790 121.223 0.042 0.000 2.131 121 L HA 0.000 4.340 4.340 -0.000 0.000 0.206 121 L C 0.708 177.618 176.870 0.068 0.000 1.087 121 L CA 0.395 55.263 54.840 0.047 0.000 0.767 121 L CB 0.121 42.209 42.059 0.050 0.000 0.917 121 L HN -0.042 nan 8.230 nan 0.000 0.441 122 L N 0.747 122.041 121.223 0.118 0.000 2.388 122 L HA 0.369 4.709 4.340 -0.000 0.000 0.267 122 L C -1.830 175.131 176.870 0.152 0.000 0.995 122 L CA -1.720 53.189 54.840 0.116 0.000 0.864 122 L CB 1.353 43.493 42.059 0.135 0.000 1.216 122 L HN -0.261 nan 8.230 nan 0.000 0.430 123 P HA -0.054 nan 4.420 nan 0.000 0.219 123 P C -0.170 177.159 177.300 0.048 0.000 1.150 123 P CA 0.809 63.956 63.100 0.079 0.000 0.814 123 P CB 0.409 32.129 31.700 0.033 0.000 0.787 124 N N 0.285 118.960 118.700 -0.041 0.000 2.448 124 N HA 0.253 4.993 4.740 -0.000 0.000 0.279 124 N C -2.726 172.622 175.510 -0.271 0.000 1.025 124 N CA -1.557 51.411 53.050 -0.138 0.000 0.898 124 N CB 2.374 40.808 38.487 -0.089 0.000 1.303 124 N HN -0.006 nan 8.380 nan 0.000 0.495 125 P HA 0.246 nan 4.420 nan 0.000 0.275 125 P C -2.628 174.481 177.300 -0.318 0.000 1.227 125 P CA -0.914 61.837 63.100 -0.581 0.000 0.781 125 P CB 0.014 31.135 31.700 -0.966 0.000 0.906 126 P HA 0.110 nan 4.420 nan 0.000 0.268 126 P C 0.538 177.724 177.300 -0.189 0.000 1.204 126 P CA 0.103 63.093 63.100 -0.184 0.000 0.768 126 P CB 0.325 31.922 31.700 -0.170 0.000 0.842 127 K N 0.674 120.993 120.400 -0.135 0.000 2.444 127 K HA 0.166 4.486 4.320 -0.000 0.000 0.193 127 K C 0.835 177.385 176.600 -0.084 0.000 1.024 127 K CA 0.487 56.708 56.287 -0.109 0.000 1.077 127 K CB -0.156 32.298 32.500 -0.078 0.000 0.833 127 K HN 0.594 nan 8.250 nan 0.000 0.517 128 T N -2.164 112.335 114.554 -0.092 0.000 2.956 128 T HA 0.393 4.743 4.350 -0.000 0.000 0.312 128 T C -0.505 174.180 174.700 -0.024 0.000 1.151 128 T CA -0.633 61.454 62.100 -0.022 0.000 1.024 128 T CB 0.661 69.532 68.868 0.004 0.000 1.140 128 T HN 0.388 nan 8.240 nan 0.000 0.473 129 W N 1.584 122.868 121.300 -0.026 0.000 2.402 129 W HA 0.040 4.700 4.660 -0.000 0.000 0.286 129 W C 1.956 178.529 176.519 0.089 0.000 1.221 129 W CA 0.706 58.050 57.345 -0.002 0.000 1.257 129 W CB 0.073 29.447 29.460 -0.143 0.000 1.120 129 W HN 0.761 nan 8.180 nan 0.000 0.551 130 E N 0.067 120.408 120.200 0.235 0.000 2.338 130 E HA -0.193 4.156 4.350 -0.000 0.000 0.197 130 E C 1.703 178.437 176.600 0.224 0.000 1.007 130 E CA 1.453 58.013 56.400 0.267 0.000 0.849 130 E CB -0.326 29.442 29.700 0.114 0.000 0.774 130 E HN 0.524 nan 8.360 nan 0.000 0.506 131 E N -0.066 120.211 120.200 0.129 0.000 2.474 131 E HA 0.053 4.402 4.350 -0.000 0.000 0.195 131 E C 1.557 178.179 176.600 0.037 0.000 1.039 131 E CA -0.017 56.420 56.400 0.061 0.000 0.881 131 E CB -0.025 29.681 29.700 0.010 0.000 0.970 131 E HN 0.228 nan 8.360 nan 0.000 0.486 132 I N 1.792 122.410 120.570 0.080 0.000 2.179 132 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 132 I C -0.522 175.545 176.117 -0.082 0.000 1.088 132 I CA 1.042 62.356 61.300 0.023 0.000 1.357 132 I CB -1.217 36.840 38.000 0.095 0.000 1.051 132 I HN 0.114 nan 8.210 nan 0.000 0.409 133 P HA -0.183 nan 4.420 nan 0.000 0.215 133 P C 1.535 178.678 177.300 -0.261 0.000 1.157 133 P CA 1.928 64.768 63.100 -0.433 0.000 0.868 133 P CB -0.044 31.551 31.700 -0.176 0.000 0.788 134 A N -0.816 121.956 122.820 -0.081 0.000 1.902 134 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 134 A C 2.181 179.742 177.584 -0.039 0.000 1.181 134 A CA 1.523 53.541 52.037 -0.033 0.000 0.623 134 A CB -1.696 17.303 19.000 -0.001 0.000 0.818 134 A HN 0.152 nan 8.150 nan 0.000 0.443 135 L N -0.030 121.164 121.223 -0.048 0.000 2.093 135 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 135 L C 1.955 178.805 176.870 -0.034 0.000 1.085 135 L CA 2.490 57.309 54.840 -0.036 0.000 0.755 135 L CB -0.496 41.540 42.059 -0.039 0.000 0.904 135 L HN 0.465 nan 8.230 nan 0.000 0.435 136 D N -0.343 120.013 120.400 -0.074 0.000 2.097 136 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 136 D C 2.112 178.426 176.300 0.024 0.000 0.989 136 D CA 1.793 55.772 54.000 -0.034 0.000 0.827 136 D CB 0.009 40.751 40.800 -0.096 0.000 0.966 136 D HN 0.503 nan 8.370 nan 0.000 0.456 137 K N 0.305 120.722 120.400 0.029 0.000 2.288 137 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 137 K C 2.058 178.677 176.600 0.032 0.000 1.048 137 K CA 0.924 57.244 56.287 0.055 0.000 0.956 137 K CB -0.152 32.392 32.500 0.073 0.000 0.746 137 K HN 0.190 nan 8.250 nan 0.000 0.461 138 E N 1.483 121.694 120.200 0.017 0.000 2.110 138 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 138 E C 1.838 178.448 176.600 0.016 0.000 0.988 138 E CA 0.925 57.333 56.400 0.013 0.000 0.804 138 E CB 0.027 29.730 29.700 0.005 0.000 0.745 138 E HN 0.379 nan 8.360 nan 0.000 0.458 139 L N 0.283 121.518 121.223 0.020 0.000 2.209 139 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 139 L C 2.404 179.292 176.870 0.030 0.000 1.094 139 L CA 0.468 55.324 54.840 0.026 0.000 0.790 139 L CB -0.101 41.977 42.059 0.031 0.000 0.932 139 L HN -0.084 nan 8.230 nan 0.000 0.447 140 K N 0.500 120.922 120.400 0.037 0.000 2.280 140 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 140 K C 2.052 178.669 176.600 0.028 0.000 1.047 140 K CA 1.184 57.493 56.287 0.038 0.000 0.942 140 K CB -0.310 32.222 32.500 0.053 0.000 0.739 140 K HN 0.267 nan 8.250 nan 0.000 0.457 141 A N 1.495 124.329 122.820 0.024 0.000 2.015 141 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 141 A C 1.580 179.173 177.584 0.014 0.000 1.163 141 A CA 1.302 53.349 52.037 0.018 0.000 0.646 141 A CB -0.129 18.881 19.000 0.016 0.000 0.806 141 A HN 0.286 nan 8.150 nan 0.000 0.448 142 K N -1.164 119.245 120.400 0.015 0.000 2.372 142 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 142 K C 0.704 177.311 176.600 0.012 0.000 1.022 142 K CA 0.367 56.661 56.287 0.011 0.000 1.125 142 K CB 0.238 32.745 32.500 0.011 0.000 0.855 142 K HN 0.530 nan 8.250 nan 0.000 0.524 143 G N 2.329 111.138 108.800 0.015 0.000 2.256 143 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.272 143 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.272 143 G C -0.563 174.347 174.900 0.018 0.000 1.076 143 G CA 0.025 45.134 45.100 0.015 0.000 0.882 143 G HN 0.083 nan 8.290 nan 0.000 0.497 144 K N -0.059 120.356 120.400 0.025 0.000 2.469 144 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 144 K C 0.249 176.876 176.600 0.045 0.000 0.939 144 K CA -0.203 56.103 56.287 0.031 0.000 0.812 144 K CB 1.978 34.495 32.500 0.029 0.000 1.301 144 K HN 0.581 nan 8.250 nan 0.000 0.433 145 S N -0.382 115.352 115.700 0.056 0.000 2.616 145 S HA 0.508 4.978 4.470 -0.000 0.000 0.277 145 S C 0.987 175.634 174.600 0.079 0.000 1.234 145 S CA -0.250 57.992 58.200 0.070 0.000 1.028 145 S CB 1.718 64.962 63.200 0.074 0.000 0.988 145 S HN 0.608 nan 8.310 nan 0.000 0.522 146 A N 1.235 124.099 122.820 0.073 0.000 1.898 146 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 146 A C 0.542 178.179 177.584 0.088 0.000 1.183 146 A CA 0.837 52.911 52.037 0.062 0.000 0.622 146 A CB -0.560 18.454 19.000 0.023 0.000 0.824 146 A HN 1.016 nan 8.150 nan 0.000 0.444 147 L N -1.696 119.591 121.223 0.107 0.000 2.505 147 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 147 L C -1.388 175.578 176.870 0.160 0.000 0.952 147 L CA -0.197 54.731 54.840 0.146 0.000 0.840 147 L CB 1.853 44.001 42.059 0.149 0.000 1.358 147 L HN 0.259 nan 8.230 nan 0.000 0.409 148 M N 5.871 125.584 119.600 0.188 0.000 2.206 148 M HA 0.549 5.029 4.480 -0.000 0.000 0.272 148 M C -1.605 174.820 176.300 0.209 0.000 1.012 148 M CA -0.325 55.049 55.300 0.123 0.000 0.986 148 M CB 1.819 34.474 32.600 0.092 0.000 1.740 148 M HN 0.614 nan 8.290 nan 0.000 0.472 149 F N 0.406 120.400 119.950 0.074 0.000 2.692 149 F HA 0.655 5.182 4.527 -0.000 0.000 0.320 149 F C -0.574 175.232 175.800 0.010 0.000 1.123 149 F CA -1.286 56.747 58.000 0.055 0.000 0.961 149 F CB 0.829 39.900 39.000 0.119 0.000 1.383 149 F HN 0.404 nan 8.300 nan 0.000 0.483 150 N N 1.421 120.159 118.700 0.064 0.000 2.440 150 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 150 N C 0.060 175.567 175.510 -0.005 0.000 1.239 150 N CA 0.145 53.117 53.050 -0.130 0.000 0.909 150 N CB 0.591 38.739 38.487 -0.565 0.000 1.066 150 N HN 0.804 nan 8.380 nan 0.000 0.474 151 L N 2.133 123.306 121.223 -0.085 0.000 2.638 151 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 151 L C 1.422 178.315 176.870 0.038 0.000 1.099 151 L CA -0.015 54.805 54.840 -0.034 0.000 0.883 151 L CB 0.067 42.042 42.059 -0.140 0.000 1.136 151 L HN 0.416 nan 8.230 nan 0.000 0.492 152 Q N 0.168 119.984 119.800 0.027 0.000 2.435 152 Q HA 0.097 4.437 4.340 -0.000 0.000 0.207 152 Q C 0.186 176.232 176.000 0.076 0.000 0.956 152 Q CA 0.723 56.550 55.803 0.039 0.000 0.917 152 Q CB 0.244 28.995 28.738 0.021 0.000 0.997 152 Q HN 0.332 nan 8.270 nan 0.000 0.497 153 E N 0.516 120.803 120.200 0.146 0.000 2.176 153 E HA 0.203 4.553 4.350 -0.000 0.000 0.267 153 E C -1.916 174.851 176.600 0.279 0.000 0.893 153 E CA -2.080 54.448 56.400 0.214 0.000 0.761 153 E CB 1.978 31.913 29.700 0.392 0.000 1.133 153 E HN -0.159 nan 8.360 nan 0.000 0.409 154 P HA -0.150 nan 4.420 nan 0.000 0.218 154 P C 1.309 178.784 177.300 0.293 0.000 1.149 154 P CA 0.861 64.131 63.100 0.284 0.000 0.817 154 P CB 0.016 31.938 31.700 0.371 0.000 0.785 155 Y N -0.595 119.663 120.300 -0.069 0.000 2.241 155 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 155 Y C 1.714 177.566 175.900 -0.080 0.000 1.166 155 Y CA 1.651 59.681 58.100 -0.116 0.000 1.203 155 Y CB -0.869 37.372 38.460 -0.366 0.000 0.977 155 Y HN -0.132 nan 8.280 nan 0.000 0.529 156 F N -1.267 118.767 119.950 0.140 0.000 2.530 156 F HA -0.009 4.518 4.527 0.000 0.000 0.292 156 F C 2.427 178.306 175.800 0.133 0.000 1.109 156 F CA 1.273 59.347 58.000 0.123 0.000 1.450 156 F CB -0.400 38.783 39.000 0.306 0.000 1.114 156 F HN 0.070 nan 8.300 nan 0.000 0.560 157 T N -3.655 111.135 114.554 0.393 0.000 3.044 157 T HA -0.115 4.235 4.350 -0.000 0.000 0.250 157 T C 1.794 176.586 174.700 0.153 0.000 1.081 157 T CA -0.170 62.123 62.100 0.321 0.000 1.040 157 T CB -0.636 68.433 68.868 0.335 0.000 0.962 157 T HN 0.499 nan 8.240 nan 0.000 0.506 158 W N 2.755 124.026 121.300 -0.048 0.000 2.363 158 W HA -0.021 4.639 4.660 -0.000 0.000 0.296 158 W C -1.764 174.632 176.519 -0.205 0.000 1.212 158 W CA 0.636 57.901 57.345 -0.133 0.000 1.260 158 W CB -0.859 28.459 29.460 -0.237 0.000 1.131 158 W HN 0.285 nan 8.180 nan 0.000 0.530 159 P HA -0.226 nan 4.420 nan 0.000 0.216 159 P C 2.029 179.095 177.300 -0.390 0.000 1.150 159 P CA 1.673 64.603 63.100 -0.282 0.000 0.843 159 P CB -0.439 31.171 31.700 -0.150 0.000 0.787 160 L N -1.479 119.466 121.223 -0.463 0.000 2.162 160 L HA -0.039 4.300 4.340 -0.000 0.000 0.205 160 L C 2.184 178.632 176.870 -0.702 0.000 1.086 160 L CA 1.180 55.573 54.840 -0.745 0.000 0.778 160 L CB -0.455 41.005 42.059 -0.999 0.000 0.928 160 L HN -0.082 nan 8.230 nan 0.000 0.446 161 I N 0.302 120.515 120.570 -0.594 0.000 2.179 161 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 161 I C 2.437 178.122 176.117 -0.720 0.000 1.088 161 I CA 1.387 62.337 61.300 -0.584 0.000 1.357 161 I CB -0.349 37.376 38.000 -0.459 0.000 1.051 161 I HN 0.220 nan 8.210 nan 0.000 0.409 162 A N 0.318 122.506 122.820 -1.053 0.000 2.238 162 A HA 0.264 4.584 4.320 -0.000 0.000 0.208 162 A C 2.309 179.619 177.584 -0.458 0.000 1.177 162 A CA 0.904 52.388 52.037 -0.922 0.000 0.804 162 A CB -0.538 17.667 19.000 -1.325 0.000 0.823 162 A HN 0.402 nan 8.150 nan 0.000 0.482 163 A N -0.288 122.296 122.820 -0.394 0.000 2.015 163 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 163 A C 1.698 179.226 177.584 -0.094 0.000 1.163 163 A CA 1.819 53.733 52.037 -0.205 0.000 0.646 163 A CB -0.227 18.655 19.000 -0.196 0.000 0.806 163 A HN 0.438 nan 8.150 nan 0.000 0.448 164 D N -3.239 117.104 120.400 -0.094 0.000 2.379 164 D HA 0.305 4.945 4.640 -0.000 0.000 0.208 164 D C 1.079 177.326 176.300 -0.087 0.000 1.065 164 D CA 1.182 55.159 54.000 -0.038 0.000 0.848 164 D CB 0.460 41.294 40.800 0.056 0.000 0.949 164 D HN 0.366 nan 8.370 nan 0.000 0.509 165 G N -1.029 107.687 108.800 -0.141 0.000 3.743 165 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 165 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 165 G C 0.764 175.489 174.900 -0.292 0.000 0.914 165 G CA -0.123 44.882 45.100 -0.159 0.000 0.851 165 G HN 0.424 nan 8.290 nan 0.000 0.573 166 G N 0.615 109.223 108.800 -0.319 0.000 2.391 166 G HA2 0.519 4.479 3.960 -0.000 0.000 0.234 166 G HA3 0.519 4.479 3.960 -0.000 0.000 0.234 166 G C -0.217 174.622 174.900 -0.102 0.000 1.284 166 G CA 0.830 45.718 45.100 -0.355 0.000 0.873 166 G HN 1.478 nan 8.290 nan 0.000 0.549 167 Y N -1.627 118.855 120.300 0.303 0.000 2.521 167 Y HA 0.592 5.142 4.550 0.000 0.000 0.328 167 Y C 0.686 176.892 175.900 0.510 0.000 1.151 167 Y CA -1.018 57.387 58.100 0.509 0.000 1.054 167 Y CB 0.414 39.057 38.460 0.306 0.000 1.338 167 Y HN 0.732 nan 8.280 nan 0.000 0.453 168 A N 3.021 126.312 122.820 0.784 0.000 1.844 168 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 168 A C -0.156 177.348 177.584 -0.133 0.000 1.217 168 A CA 1.550 53.808 52.037 0.369 0.000 0.644 168 A CB -0.625 18.426 19.000 0.084 0.000 0.850 168 A HN 0.625 nan 8.150 nan 0.000 0.456 169 F N -2.528 117.549 119.950 0.212 0.000 2.598 169 F HA 0.594 5.122 4.527 0.000 0.000 0.327 169 F C 0.075 175.865 175.800 -0.016 0.000 1.057 169 F CA -1.063 56.990 58.000 0.088 0.000 0.957 169 F CB 1.351 40.366 39.000 0.025 0.000 1.278 169 F HN 0.000 nan 8.300 nan 0.000 0.484 170 K N 0.877 121.320 120.400 0.070 0.000 2.276 170 K HA 0.210 4.530 4.320 -0.000 0.000 0.285 170 K C -1.637 175.020 176.600 0.095 0.000 1.062 170 K CA -0.226 55.996 56.287 -0.109 0.000 0.918 170 K CB 0.035 32.415 32.500 -0.200 0.000 1.055 170 K HN 0.491 nan 8.250 nan 0.000 0.477 171 Y N 3.495 123.761 120.300 -0.057 0.000 2.477 171 Y HA 0.300 4.850 4.550 -0.000 0.000 0.349 171 Y C -0.773 175.029 175.900 -0.162 0.000 0.977 171 Y CA -0.792 57.158 58.100 -0.249 0.000 1.214 171 Y CB 0.388 38.658 38.460 -0.317 0.000 1.124 171 Y HN 0.714 nan 8.280 nan 0.000 0.521 172 E N 6.021 126.316 120.200 0.158 0.000 2.263 172 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 172 E C -0.484 176.171 176.600 0.091 0.000 0.884 172 E CA -0.599 55.877 56.400 0.127 0.000 0.766 172 E CB 0.640 30.367 29.700 0.045 0.000 1.196 172 E HN 0.734 nan 8.360 nan 0.000 0.416 173 N N 3.294 122.064 118.700 0.117 0.000 2.716 173 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 173 N C 0.402 175.964 175.510 0.087 0.000 1.033 173 N CA 1.292 54.394 53.050 0.086 0.000 0.727 173 N CB -2.104 36.402 38.487 0.031 0.000 0.950 173 N HN 1.054 nan 8.380 nan 0.000 0.541 174 G N -1.618 107.347 108.800 0.274 0.000 2.198 174 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 174 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 174 G C -0.222 174.483 174.900 -0.325 0.000 1.042 174 G CA 0.771 45.925 45.100 0.091 0.000 0.791 174 G HN 0.887 nan 8.290 nan 0.000 0.502 175 K N -0.849 119.204 120.400 -0.578 0.000 2.550 175 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 175 K C -0.999 175.221 176.600 -0.634 0.000 0.943 175 K CA -0.952 55.029 56.287 -0.510 0.000 0.806 175 K CB 0.835 33.191 32.500 -0.240 0.000 1.289 175 K HN 0.070 nan 8.250 nan 0.000 0.435 176 Y N 1.694 121.728 120.300 -0.443 0.000 2.327 176 Y HA 0.209 4.759 4.550 -0.000 0.000 0.336 176 Y C 0.204 175.985 175.900 -0.198 0.000 1.035 176 Y CA -0.305 57.603 58.100 -0.320 0.000 1.165 176 Y CB 1.111 39.361 38.460 -0.351 0.000 1.181 176 Y HN 0.481 nan 8.280 nan 0.000 0.494 177 D N 4.638 125.083 120.400 0.076 0.000 2.393 177 D HA 0.070 4.710 4.640 -0.000 0.000 0.232 177 D C 1.067 177.459 176.300 0.154 0.000 1.192 177 D CA -0.103 53.937 54.000 0.068 0.000 0.882 177 D CB 0.417 41.251 40.800 0.056 0.000 1.038 177 D HN 0.650 nan 8.370 nan 0.000 0.499 178 I N 0.802 121.414 120.570 0.070 0.000 2.916 178 I HA -0.047 4.123 4.170 -0.000 0.000 0.267 178 I C 1.176 177.432 176.117 0.232 0.000 1.263 178 I CA 0.681 62.047 61.300 0.110 0.000 1.471 178 I CB 0.055 38.025 38.000 -0.050 0.000 1.089 178 I HN -0.034 nan 8.210 nan 0.000 0.468 179 K N 0.722 121.215 120.400 0.156 0.000 2.372 179 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 179 K C -0.142 176.538 176.600 0.134 0.000 1.022 179 K CA 0.226 56.590 56.287 0.127 0.000 1.125 179 K CB 0.141 32.688 32.500 0.077 0.000 0.855 179 K HN 0.263 nan 8.250 nan 0.000 0.524 180 D N 1.382 121.885 120.400 0.172 0.000 2.749 180 D HA 0.085 4.725 4.640 -0.000 0.000 0.338 180 D C -0.481 175.937 176.300 0.197 0.000 1.236 180 D CA -0.349 53.745 54.000 0.156 0.000 0.845 180 D CB 0.284 41.144 40.800 0.098 0.000 1.080 180 D HN -0.282 nan 8.370 nan 0.000 0.497 181 V N 0.096 120.110 119.914 0.168 0.000 3.051 181 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 181 V C 1.435 177.712 176.094 0.305 0.000 1.083 181 V CA -0.058 62.302 62.300 0.100 0.000 1.104 181 V CB 1.616 33.413 31.823 -0.043 0.000 1.027 181 V HN 0.515 nan 8.190 nan 0.000 0.483 182 G N 1.276 110.265 108.800 0.315 0.000 4.412 182 G HA2 0.436 4.396 3.960 -0.000 0.000 0.262 182 G HA3 0.436 4.396 3.960 -0.000 0.000 0.262 182 G C -0.069 174.814 174.900 -0.029 0.000 1.142 182 G CA 0.382 45.487 45.100 0.007 0.000 0.783 182 G HN 0.935 nan 8.290 nan 0.000 0.533 183 V N -2.780 117.118 119.914 -0.027 0.000 3.528 183 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 183 V C 0.624 176.683 176.094 -0.058 0.000 1.404 183 V CA 0.715 63.004 62.300 -0.019 0.000 1.065 183 V CB 1.044 32.790 31.823 -0.128 0.000 0.904 183 V HN 0.180 nan 8.190 nan 0.000 0.435 184 D N 1.322 121.681 120.400 -0.069 0.000 2.500 184 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 184 D C 0.648 176.908 176.300 -0.067 0.000 1.159 184 D CA 0.075 54.041 54.000 -0.058 0.000 0.828 184 D CB 0.191 40.967 40.800 -0.039 0.000 1.039 184 D HN 0.763 nan 8.370 nan 0.000 0.512 185 N N -0.248 118.389 118.700 -0.106 0.000 2.354 185 N HA 0.224 4.964 4.740 -0.000 0.000 0.246 185 N C 1.246 176.700 175.510 -0.094 0.000 1.285 185 N CA 0.227 53.211 53.050 -0.110 0.000 0.925 185 N CB 0.531 38.909 38.487 -0.181 0.000 1.174 185 N HN -0.131 nan 8.380 nan 0.000 0.478 186 A N 0.244 123.020 122.820 -0.073 0.000 1.986 186 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 186 A C 2.070 179.619 177.584 -0.059 0.000 1.171 186 A CA 1.959 53.964 52.037 -0.053 0.000 0.640 186 A CB -1.721 17.254 19.000 -0.040 0.000 0.811 186 A HN 0.834 nan 8.150 nan 0.000 0.451 187 G N -0.496 108.248 108.800 -0.093 0.000 2.480 187 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 187 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 187 G C 1.812 176.637 174.900 -0.124 0.000 1.200 187 G CA 1.634 46.673 45.100 -0.102 0.000 0.782 187 G HN 0.843 nan 8.290 nan 0.000 0.554 188 A N 0.739 123.456 122.820 -0.172 0.000 1.883 188 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 188 A C 2.284 179.796 177.584 -0.121 0.000 1.186 188 A CA 2.365 54.289 52.037 -0.187 0.000 0.624 188 A CB -0.486 18.420 19.000 -0.156 0.000 0.822 188 A HN 0.334 nan 8.150 nan 0.000 0.444 189 K N -0.203 120.151 120.400 -0.077 0.000 2.015 189 K HA -0.177 4.143 4.320 -0.000 0.000 0.216 189 K C 2.230 178.821 176.600 -0.015 0.000 1.052 189 K CA 1.893 58.156 56.287 -0.041 0.000 0.937 189 K CB -0.557 31.927 32.500 -0.026 0.000 0.719 189 K HN 0.450 nan 8.250 nan 0.000 0.446 190 A N 0.233 123.067 122.820 0.024 0.000 1.902 190 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 190 A C 2.388 180.025 177.584 0.088 0.000 1.181 190 A CA 2.125 54.239 52.037 0.128 0.000 0.623 190 A CB -1.444 17.675 19.000 0.198 0.000 0.818 190 A HN 0.468 nan 8.150 nan 0.000 0.443 191 G N -0.035 108.710 108.800 -0.093 0.000 2.545 191 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 191 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 191 G C 1.502 176.197 174.900 -0.342 0.000 1.218 191 G CA 1.372 46.193 45.100 -0.464 0.000 0.787 191 G HN 0.510 nan 8.290 nan 0.000 0.571 192 L N 0.795 121.906 121.223 -0.186 0.000 2.083 192 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 192 L C 3.031 179.868 176.870 -0.055 0.000 1.083 192 L CA 2.471 57.246 54.840 -0.109 0.000 0.752 192 L CB -0.835 41.185 42.059 -0.065 0.000 0.899 192 L HN 0.240 nan 8.230 nan 0.000 0.433 193 T N -0.704 113.839 114.554 -0.017 0.000 2.684 193 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 193 T C 1.653 176.383 174.700 0.049 0.000 1.036 193 T CA 2.021 64.137 62.100 0.026 0.000 1.148 193 T CB -0.606 68.301 68.868 0.064 0.000 0.863 193 T HN 0.373 nan 8.240 nan 0.000 0.436 194 F N 1.362 121.268 119.950 -0.073 0.000 2.126 194 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 194 F C 2.004 177.761 175.800 -0.072 0.000 1.096 194 F CA 0.881 58.849 58.000 -0.054 0.000 1.255 194 F CB -0.390 38.513 39.000 -0.163 0.000 0.997 194 F HN 0.046 nan 8.300 nan 0.000 0.479 195 L N -0.277 120.950 121.223 0.007 0.000 2.056 195 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 195 L C 2.181 179.021 176.870 -0.049 0.000 1.078 195 L CA 1.532 56.365 54.840 -0.012 0.000 0.749 195 L CB -0.943 41.100 42.059 -0.025 0.000 0.901 195 L HN 0.039 nan 8.230 nan 0.000 0.433 196 V N 0.003 119.885 119.914 -0.053 0.000 2.343 196 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 196 V C 2.289 178.335 176.094 -0.080 0.000 1.051 196 V CA 1.979 64.247 62.300 -0.054 0.000 1.036 196 V CB -0.812 30.987 31.823 -0.039 0.000 0.654 196 V HN 0.449 nan 8.190 nan 0.000 0.451 197 D N 0.129 120.459 120.400 -0.117 0.000 2.104 197 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 197 D C 2.106 178.319 176.300 -0.144 0.000 0.994 197 D CA 1.295 55.208 54.000 -0.145 0.000 0.830 197 D CB -0.361 40.316 40.800 -0.206 0.000 0.959 197 D HN 0.346 nan 8.370 nan 0.000 0.452 198 L N 0.224 121.346 121.223 -0.168 0.000 2.042 198 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 198 L C 2.401 179.250 176.870 -0.035 0.000 1.076 198 L CA 0.880 55.707 54.840 -0.022 0.000 0.749 198 L CB -0.409 41.661 42.059 0.018 0.000 0.893 198 L HN 0.081 nan 8.230 nan 0.000 0.432 199 I N 0.136 120.671 120.570 -0.058 0.000 2.439 199 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 199 I C 3.046 179.110 176.117 -0.087 0.000 1.139 199 I CA 1.264 62.526 61.300 -0.064 0.000 1.438 199 I CB -0.544 37.422 38.000 -0.056 0.000 1.085 199 I HN 0.206 nan 8.210 nan 0.000 0.427 200 K N 0.723 121.067 120.400 -0.093 0.000 2.228 200 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 200 K C 1.538 178.059 176.600 -0.132 0.000 1.051 200 K CA 1.426 57.657 56.287 -0.093 0.000 0.960 200 K CB -1.221 31.234 32.500 -0.074 0.000 0.743 200 K HN 0.494 nan 8.250 nan 0.000 0.458 201 N N -0.818 117.762 118.700 -0.200 0.000 2.446 201 N HA 0.054 4.794 4.740 -0.000 0.000 0.179 201 N C 0.740 175.980 175.510 -0.452 0.000 1.054 201 N CA 0.822 53.668 53.050 -0.339 0.000 0.905 201 N CB 0.265 38.468 38.487 -0.473 0.000 0.973 201 N HN 0.536 nan 8.380 nan 0.000 0.448 202 K N -0.098 120.104 120.400 -0.329 0.000 3.424 202 K HA -0.185 4.135 4.320 -0.000 0.000 0.297 202 K C 0.344 176.835 176.600 -0.180 0.000 1.365 202 K CA 1.267 57.424 56.287 -0.217 0.000 0.889 202 K CB -3.231 29.174 32.500 -0.159 0.000 1.455 202 K HN 0.656 nan 8.250 nan 0.000 0.483 203 H N -1.209 117.850 119.070 -0.019 0.000 2.548 203 H HA 0.524 5.080 4.556 -0.000 0.000 0.268 203 H C 0.980 176.307 175.328 -0.002 0.000 0.975 203 H CA 1.014 57.061 56.048 -0.002 0.000 1.195 203 H CB 0.355 30.120 29.762 0.005 0.000 1.397 203 H HN 0.617 nan 8.280 nan 0.000 0.572 204 M N 0.074 119.705 119.600 0.050 0.000 2.414 204 M HA 0.181 4.661 4.480 -0.000 0.000 0.287 204 M C -1.286 174.991 176.300 -0.037 0.000 1.181 204 M CA -0.794 54.506 55.300 0.000 0.000 0.933 204 M CB 2.523 35.110 32.600 -0.021 0.000 1.732 204 M HN -0.015 nan 8.290 nan 0.000 0.486 205 N N 0.322 118.994 118.700 -0.047 0.000 2.503 205 N HA 0.448 5.188 4.740 -0.000 0.000 0.267 205 N C 0.418 175.890 175.510 -0.063 0.000 1.214 205 N CA 0.230 53.251 53.050 -0.049 0.000 0.959 205 N CB 1.368 39.831 38.487 -0.039 0.000 1.142 205 N HN 0.737 nan 8.380 nan 0.000 0.455 206 A N 0.735 123.525 122.820 -0.050 0.000 2.208 206 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 206 A C 0.273 177.832 177.584 -0.042 0.000 1.161 206 A CA 0.641 52.649 52.037 -0.048 0.000 0.782 206 A CB -0.112 18.866 19.000 -0.037 0.000 0.816 206 A HN 0.740 nan 8.150 nan 0.000 0.477 207 D N -1.447 118.929 120.400 -0.040 0.000 2.535 207 D HA 0.057 4.697 4.640 -0.000 0.000 0.229 207 D C -0.344 175.935 176.300 -0.034 0.000 1.238 207 D CA -0.009 53.973 54.000 -0.030 0.000 0.824 207 D CB -1.017 39.771 40.800 -0.019 0.000 1.045 207 D HN 0.005 nan 8.370 nan 0.000 0.500 208 T N 2.658 117.179 114.554 -0.055 0.000 2.761 208 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 208 T C 0.201 174.868 174.700 -0.055 0.000 0.931 208 T CA 0.014 62.077 62.100 -0.062 0.000 1.164 208 T CB 0.736 69.540 68.868 -0.108 0.000 0.876 208 T HN 0.320 nan 8.240 nan 0.000 0.534 209 D N 1.923 122.310 120.400 -0.022 0.000 2.541 209 D HA 0.121 4.761 4.640 -0.000 0.000 0.276 209 D C 1.133 177.456 176.300 0.039 0.000 1.190 209 D CA -0.757 53.244 54.000 0.002 0.000 1.095 209 D CB 0.012 40.826 40.800 0.023 0.000 1.173 209 D HN 0.242 nan 8.370 nan 0.000 0.604 210 Y N 0.296 120.533 120.300 -0.105 0.000 2.153 210 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 210 Y C 2.492 178.373 175.900 -0.030 0.000 1.127 210 Y CA 1.732 59.766 58.100 -0.109 0.000 1.131 210 Y CB -0.687 37.725 38.460 -0.081 0.000 0.995 210 Y HN 0.308 nan 8.280 nan 0.000 0.505 211 S N 0.629 116.281 115.700 -0.079 0.000 2.368 211 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 211 S C 2.179 176.723 174.600 -0.093 0.000 1.030 211 S CA 1.775 59.884 58.200 -0.152 0.000 0.999 211 S CB -0.570 62.590 63.200 -0.067 0.000 0.844 211 S HN 0.452 nan 8.310 nan 0.000 0.459 212 I N 1.803 122.350 120.570 -0.038 0.000 2.142 212 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 212 I C 2.747 178.861 176.117 -0.005 0.000 1.078 212 I CA 1.207 62.496 61.300 -0.018 0.000 1.343 212 I CB -0.577 37.417 38.000 -0.010 0.000 1.046 212 I HN 0.270 nan 8.210 nan 0.000 0.405 213 A N 0.213 123.037 122.820 0.006 0.000 1.865 213 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 213 A C 2.328 179.950 177.584 0.063 0.000 1.191 213 A CA 2.112 54.179 52.037 0.049 0.000 0.623 213 A CB -0.809 18.239 19.000 0.081 0.000 0.826 213 A HN 0.492 nan 8.150 nan 0.000 0.444 214 E N -0.333 119.857 120.200 -0.017 0.000 2.049 214 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 214 E C 2.211 178.830 176.600 0.031 0.000 1.007 214 E CA 1.240 57.622 56.400 -0.029 0.000 0.809 214 E CB -0.279 29.266 29.700 -0.259 0.000 0.749 214 E HN 0.541 nan 8.360 nan 0.000 0.450 215 A N 1.109 123.919 122.820 -0.016 0.000 1.908 215 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 215 A C 2.390 179.989 177.584 0.026 0.000 1.181 215 A CA 1.962 53.997 52.037 -0.004 0.000 0.627 215 A CB -0.804 18.183 19.000 -0.022 0.000 0.818 215 A HN 0.426 nan 8.150 nan 0.000 0.445 216 A N -1.371 121.480 122.820 0.051 0.000 1.908 216 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 216 A C 2.055 179.704 177.584 0.108 0.000 1.181 216 A CA 1.720 53.798 52.037 0.068 0.000 0.627 216 A CB -0.665 18.383 19.000 0.080 0.000 0.818 216 A HN 0.653 nan 8.150 nan 0.000 0.445 217 F N 1.080 121.028 119.950 -0.004 0.000 2.128 217 F HA -0.084 4.443 4.527 0.000 0.000 0.295 217 F C 1.963 177.748 175.800 -0.026 0.000 1.100 217 F CA 1.850 59.848 58.000 -0.003 0.000 1.260 217 F CB -0.517 38.485 39.000 0.004 0.000 1.009 217 F HN 0.307 nan 8.300 nan 0.000 0.476 218 N N -0.171 118.531 118.700 0.003 0.000 2.309 218 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 218 N C 1.416 176.847 175.510 -0.132 0.000 1.018 218 N CA 0.754 53.743 53.050 -0.100 0.000 0.876 218 N CB -0.087 38.390 38.487 -0.016 0.000 0.972 218 N HN 0.305 nan 8.380 nan 0.000 0.434 219 K N 0.028 120.372 120.400 -0.093 0.000 2.418 219 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 219 K C 0.786 177.319 176.600 -0.111 0.000 1.035 219 K CA 0.350 56.588 56.287 -0.082 0.000 1.003 219 K CB 0.491 32.965 32.500 -0.043 0.000 0.793 219 K HN 0.215 nan 8.250 nan 0.000 0.494 220 G N 2.072 110.767 108.800 -0.174 0.000 2.171 220 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 220 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 220 G C 0.289 175.135 174.900 -0.090 0.000 1.039 220 G CA 0.416 45.400 45.100 -0.193 0.000 0.759 220 G HN 0.427 nan 8.290 nan 0.000 0.501 221 E N -0.897 119.276 120.200 -0.045 0.000 2.190 221 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 221 E C 1.397 178.019 176.600 0.037 0.000 0.978 221 E CA 0.968 57.368 56.400 -0.001 0.000 0.839 221 E CB 0.323 30.028 29.700 0.009 0.000 0.787 221 E HN 0.361 nan 8.360 nan 0.000 0.473 222 T N -1.162 113.439 114.554 0.079 0.000 2.943 222 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 222 T C 0.632 175.452 174.700 0.201 0.000 1.015 222 T CA -0.092 62.098 62.100 0.150 0.000 1.042 222 T CB 1.615 70.607 68.868 0.207 0.000 1.055 222 T HN 0.048 nan 8.240 nan 0.000 0.500 223 A N 3.685 126.626 122.820 0.201 0.000 2.030 223 A HA 0.452 4.772 4.320 -0.000 0.000 0.215 223 A C 0.746 178.554 177.584 0.374 0.000 1.164 223 A CA 0.606 52.779 52.037 0.227 0.000 0.697 223 A CB -0.063 19.021 19.000 0.140 0.000 0.827 223 A HN 0.735 nan 8.150 nan 0.000 0.457 224 M N -1.741 118.049 119.600 0.316 0.000 2.520 224 M HA 0.435 4.915 4.480 -0.000 0.000 0.283 224 M C -0.938 175.390 176.300 0.046 0.000 1.237 224 M CA -0.226 55.185 55.300 0.186 0.000 0.885 224 M CB 2.542 35.196 32.600 0.091 0.000 1.727 224 M HN 0.053 nan 8.290 nan 0.000 0.468 225 T N 1.278 115.708 114.554 -0.207 0.000 2.868 225 T HA 0.786 5.136 4.350 -0.000 0.000 0.306 225 T C -1.929 172.711 174.700 -0.101 0.000 1.224 225 T CA -0.493 61.530 62.100 -0.129 0.000 1.012 225 T CB 1.455 70.152 68.868 -0.285 0.000 1.221 225 T HN 0.540 nan 8.240 nan 0.000 0.499 226 I N 4.247 124.839 120.570 0.036 0.000 2.362 226 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 226 I C 0.025 176.244 176.117 0.169 0.000 0.994 226 I CA -0.501 60.798 61.300 -0.000 0.000 1.158 226 I CB 1.448 39.331 38.000 -0.196 0.000 1.315 226 I HN 0.470 nan 8.210 nan 0.000 0.451 227 N N 3.036 121.789 118.700 0.088 0.000 3.046 227 N HA 0.502 5.242 4.740 -0.000 0.000 0.243 227 N C -0.744 174.610 175.510 -0.259 0.000 1.452 227 N CA -0.394 52.704 53.050 0.081 0.000 0.882 227 N CB 2.283 40.831 38.487 0.102 0.000 1.425 227 N HN 0.605 nan 8.380 nan 0.000 0.517 228 G N 0.119 108.351 108.800 -0.946 0.000 2.537 228 G HA2 0.415 4.375 3.960 -0.000 0.000 0.297 228 G HA3 0.415 4.375 3.960 -0.000 0.000 0.297 228 G C -1.878 172.175 174.900 -1.410 0.000 1.310 228 G CA -0.960 43.288 45.100 -1.419 0.000 1.027 228 G HN 0.371 nan 8.290 nan 0.000 0.505 229 P HA -0.046 nan 4.420 nan 0.000 0.225 229 P C 1.140 177.794 177.300 -1.077 0.000 1.148 229 P CA 1.027 63.022 63.100 -1.841 0.000 0.779 229 P CB 0.023 30.994 31.700 -1.214 0.000 0.780 230 W N -0.808 120.259 121.300 -0.388 0.000 2.595 230 W HA 0.270 4.930 4.660 -0.000 0.000 0.257 230 W C 1.571 178.084 176.519 -0.010 0.000 1.267 230 W CA 0.688 57.943 57.345 -0.149 0.000 1.300 230 W CB -1.510 27.912 29.460 -0.063 0.000 1.120 230 W HN -0.157 nan 8.180 nan 0.000 0.618 231 A N -0.334 122.310 122.820 -0.293 0.000 2.275 231 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 231 A C 1.336 179.015 177.584 0.158 0.000 1.201 231 A CA 0.203 52.255 52.037 0.025 0.000 0.843 231 A CB -1.005 17.998 19.000 0.005 0.000 0.873 231 A HN 0.349 nan 8.150 nan 0.000 0.492 232 W N 1.350 122.619 121.300 -0.053 0.000 2.379 232 W HA -0.173 4.487 4.660 -0.000 0.000 0.307 232 W C 2.723 179.243 176.519 0.003 0.000 1.200 232 W CA 1.206 58.539 57.345 -0.019 0.000 1.297 232 W CB -1.438 28.067 29.460 0.073 0.000 1.140 232 W HN 0.530 nan 8.180 nan 0.000 0.507 233 S N 0.569 116.435 115.700 0.277 0.000 2.374 233 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 233 S C 1.658 176.326 174.600 0.113 0.000 1.037 233 S CA 1.647 59.955 58.200 0.180 0.000 1.024 233 S CB -1.028 62.264 63.200 0.152 0.000 0.861 233 S HN 0.306 nan 8.310 nan 0.000 0.456 234 N N 1.757 120.514 118.700 0.095 0.000 2.244 234 N HA 0.056 4.796 4.740 -0.000 0.000 0.183 234 N C 1.804 177.313 175.510 -0.001 0.000 1.016 234 N CA 1.587 54.666 53.050 0.048 0.000 0.866 234 N CB -0.372 38.145 38.487 0.050 0.000 0.980 234 N HN 0.546 nan 8.380 nan 0.000 0.430 235 I N 1.156 121.689 120.570 -0.062 0.000 2.406 235 I HA -0.153 4.017 4.170 -0.000 0.000 0.249 235 I C 1.501 177.543 176.117 -0.124 0.000 1.122 235 I CA 0.752 61.928 61.300 -0.207 0.000 1.431 235 I CB -0.226 37.390 38.000 -0.640 0.000 1.087 235 I HN -0.102 nan 8.210 nan 0.000 0.424 236 D N 0.970 121.367 120.400 -0.004 0.000 2.123 236 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 236 D C 2.185 178.517 176.300 0.053 0.000 0.992 236 D CA 1.803 55.866 54.000 0.104 0.000 0.833 236 D CB -0.461 40.421 40.800 0.137 0.000 0.954 236 D HN 0.316 nan 8.370 nan 0.000 0.455 237 T N 0.437 115.010 114.554 0.032 0.000 2.821 237 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 237 T C 2.109 176.809 174.700 -0.000 0.000 1.046 237 T CA 1.501 63.613 62.100 0.020 0.000 1.139 237 T CB -0.252 68.630 68.868 0.022 0.000 0.871 237 T HN 0.235 nan 8.240 nan 0.000 0.454 238 S N 1.473 117.161 115.700 -0.020 0.000 2.442 238 S HA -0.111 4.359 4.470 -0.000 0.000 0.236 238 S C 0.820 175.397 174.600 -0.039 0.000 1.007 238 S CA 0.593 58.767 58.200 -0.043 0.000 0.965 238 S CB -0.572 62.579 63.200 -0.082 0.000 0.773 238 S HN 0.487 nan 8.310 nan 0.000 0.504 239 K N 0.081 120.472 120.400 -0.014 0.000 3.244 239 K HA -0.109 4.211 4.320 -0.000 0.000 0.270 239 K C -1.138 175.451 176.600 -0.017 0.000 1.016 239 K CA 0.530 56.816 56.287 -0.000 0.000 0.754 239 K CB -2.437 30.059 32.500 -0.006 0.000 1.326 239 K HN 0.395 nan 8.250 nan 0.000 0.465 240 V N 1.713 121.617 119.914 -0.016 0.000 2.407 240 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 240 V C 0.273 176.393 176.094 0.043 0.000 1.018 240 V CA -0.967 61.301 62.300 -0.053 0.000 0.842 240 V CB 1.690 33.400 31.823 -0.189 0.000 0.996 240 V HN 0.347 nan 8.190 nan 0.000 0.426 241 N N 5.265 123.969 118.700 0.006 0.000 2.394 241 N HA -0.020 4.720 4.740 -0.000 0.000 0.282 241 N C -0.903 174.607 175.510 -0.001 0.000 1.351 241 N CA 0.498 53.542 53.050 -0.010 0.000 0.936 241 N CB -0.204 38.254 38.487 -0.048 0.000 1.274 241 N HN 0.634 nan 8.380 nan 0.000 0.489 242 Y N 0.621 120.821 120.300 -0.168 0.000 2.499 242 Y HA 0.814 5.364 4.550 -0.000 0.000 0.347 242 Y C 0.043 175.730 175.900 -0.355 0.000 0.987 242 Y CA -1.566 56.401 58.100 -0.222 0.000 1.044 242 Y CB 1.007 39.449 38.460 -0.030 0.000 1.245 242 Y HN 0.306 nan 8.280 nan 0.000 0.461 243 G N 1.675 110.068 108.800 -0.678 0.000 2.542 243 G HA2 0.577 4.537 3.960 -0.000 0.000 0.311 243 G HA3 0.577 4.537 3.960 -0.000 0.000 0.311 243 G C -1.998 172.645 174.900 -0.429 0.000 1.298 243 G CA -1.087 43.619 45.100 -0.657 0.000 0.973 243 G HN 0.677 nan 8.290 nan 0.000 0.487 244 V N 0.904 120.687 119.914 -0.219 0.000 2.427 244 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 244 V C 0.451 176.590 176.094 0.075 0.000 1.034 244 V CA -0.364 61.921 62.300 -0.024 0.000 0.893 244 V CB 1.359 33.136 31.823 -0.077 0.000 0.982 244 V HN 0.865 nan 8.190 nan 0.000 0.452 245 T N 2.637 117.282 114.554 0.151 0.000 2.812 245 T HA 0.478 4.828 4.350 -0.000 0.000 0.294 245 T C -0.680 174.050 174.700 0.050 0.000 1.159 245 T CA -0.358 61.803 62.100 0.102 0.000 1.008 245 T CB 1.946 70.881 68.868 0.112 0.000 1.289 245 T HN 0.560 nan 8.240 nan 0.000 0.514 246 V N 3.377 123.303 119.914 0.019 0.000 2.814 246 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 246 V C 0.282 176.361 176.094 -0.025 0.000 1.089 246 V CA 0.283 62.584 62.300 0.001 0.000 1.212 246 V CB -0.134 31.685 31.823 -0.007 0.000 0.912 246 V HN 0.730 nan 8.190 nan 0.000 0.497 247 L N 7.976 129.189 121.223 -0.017 0.000 2.473 247 L HA 0.300 4.640 4.340 -0.000 0.000 0.268 247 L C -1.807 175.037 176.870 -0.043 0.000 1.215 247 L CA -1.307 53.514 54.840 -0.032 0.000 0.823 247 L CB 0.125 42.202 42.059 0.030 0.000 1.099 247 L HN 0.582 nan 8.230 nan 0.000 0.483 248 P HA 0.136 nan 4.420 nan 0.000 0.275 248 P C -0.950 176.446 177.300 0.160 0.000 1.270 248 P CA -0.461 62.545 63.100 -0.157 0.000 0.791 248 P CB 0.428 31.732 31.700 -0.660 0.000 1.089 249 T N -2.703 111.969 114.554 0.196 0.000 2.829 249 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 249 T C -1.064 173.822 174.700 0.309 0.000 0.999 249 T CA -0.583 61.651 62.100 0.223 0.000 0.983 249 T CB 0.435 69.346 68.868 0.071 0.000 0.968 249 T HN 0.150 nan 8.240 nan 0.000 0.446 250 F N 2.749 122.701 119.950 0.004 0.000 2.436 250 F HA 0.515 5.042 4.527 -0.000 0.000 0.340 250 F C 0.865 176.572 175.800 -0.155 0.000 1.113 250 F CA -1.244 56.651 58.000 -0.175 0.000 1.022 250 F CB 1.190 39.950 39.000 -0.400 0.000 1.128 250 F HN 0.891 nan 8.300 nan 0.000 0.466 251 K N 4.372 124.290 120.400 -0.803 0.000 3.078 251 K HA -0.230 4.090 4.320 -0.000 0.000 0.261 251 K C 0.983 177.421 176.600 -0.270 0.000 0.947 251 K CA 0.833 56.770 56.287 -0.585 0.000 0.702 251 K CB -1.641 30.439 32.500 -0.699 0.000 1.318 251 K HN 1.273 nan 8.250 nan 0.000 0.473 252 G N -0.922 107.776 108.800 -0.170 0.000 2.212 252 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.266 252 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.266 252 G C -0.039 174.826 174.900 -0.059 0.000 0.978 252 G CA 0.665 45.710 45.100 -0.092 0.000 0.632 252 G HN 0.332 nan 8.290 nan 0.000 0.537 253 Q N 0.850 120.615 119.800 -0.059 0.000 2.230 253 Q HA 0.540 4.880 4.340 -0.000 0.000 0.248 253 Q C -2.429 173.577 176.000 0.010 0.000 0.915 253 Q CA -2.022 53.764 55.803 -0.028 0.000 0.900 253 Q CB 1.617 30.334 28.738 -0.035 0.000 1.229 253 Q HN 0.323 nan 8.270 nan 0.000 0.439 254 P HA 0.179 nan 4.420 nan 0.000 0.279 254 P C -0.533 176.776 177.300 0.015 0.000 1.252 254 P CA -0.473 62.642 63.100 0.025 0.000 0.811 254 P CB 0.755 32.458 31.700 0.005 0.000 1.035 255 S N 0.966 116.694 115.700 0.046 0.000 2.560 255 S HA 0.107 4.577 4.470 -0.000 0.000 0.284 255 S C 0.254 174.830 174.600 -0.041 0.000 1.327 255 S CA -0.032 58.168 58.200 0.000 0.000 1.055 255 S CB -0.269 62.985 63.200 0.090 0.000 0.868 255 S HN 0.267 nan 8.310 nan 0.000 0.506 256 K N 3.523 123.863 120.400 -0.101 0.000 2.540 256 K HA 0.305 4.625 4.320 -0.000 0.000 0.218 256 K C -2.580 173.997 176.600 -0.038 0.000 1.017 256 K CA -1.649 54.604 56.287 -0.057 0.000 1.029 256 K CB 1.235 33.708 32.500 -0.044 0.000 1.348 256 K HN 0.394 nan 8.250 nan 0.000 0.508 257 P HA 0.205 nan 4.420 nan 0.000 0.278 257 P C -0.481 176.934 177.300 0.192 0.000 1.266 257 P CA -0.588 62.506 63.100 -0.009 0.000 0.807 257 P CB 0.665 32.325 31.700 -0.067 0.000 1.094 258 F N -0.378 119.599 119.950 0.046 0.000 2.444 258 F HA 0.181 4.708 4.527 0.000 0.000 0.331 258 F C 0.672 176.549 175.800 0.127 0.000 1.167 258 F CA -0.718 57.356 58.000 0.124 0.000 1.262 258 F CB 0.223 39.358 39.000 0.224 0.000 1.196 258 F HN -0.086 nan 8.300 nan 0.000 0.583 259 V N 1.794 121.895 119.914 0.312 0.000 2.349 259 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 259 V C 0.241 176.457 176.094 0.203 0.000 1.014 259 V CA -0.948 61.460 62.300 0.179 0.000 0.826 259 V CB 1.190 33.031 31.823 0.030 0.000 1.009 259 V HN 0.868 nan 8.190 nan 0.000 0.431 260 G N 3.773 112.709 108.800 0.226 0.000 2.327 260 G HA2 0.541 4.501 3.960 -0.000 0.000 0.302 260 G HA3 0.541 4.501 3.960 -0.000 0.000 0.302 260 G C -0.722 174.259 174.900 0.135 0.000 1.113 260 G CA -0.268 44.962 45.100 0.218 0.000 0.921 260 G HN 0.517 nan 8.290 nan 0.000 0.425 261 V N 4.296 124.301 119.914 0.151 0.000 2.384 261 V HA 0.267 4.386 4.120 -0.000 0.000 0.287 261 V C 0.113 176.211 176.094 0.005 0.000 1.020 261 V CA -0.879 61.423 62.300 0.003 0.000 0.850 261 V CB 1.457 33.179 31.823 -0.167 0.000 0.987 261 V HN 0.714 nan 8.190 nan 0.000 0.436 262 L N 5.504 126.717 121.223 -0.017 0.000 2.416 262 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 262 L C 0.285 177.150 176.870 -0.008 0.000 1.161 262 L CA 1.289 56.113 54.840 -0.027 0.000 0.845 262 L CB 0.978 43.055 42.059 0.031 0.000 1.119 262 L HN 0.782 nan 8.230 nan 0.000 0.464 263 S N 3.167 118.823 115.700 -0.073 0.000 2.569 263 S HA 0.844 5.314 4.470 -0.000 0.000 0.280 263 S C -0.840 173.744 174.600 -0.026 0.000 1.111 263 S CA -0.490 57.669 58.200 -0.068 0.000 0.887 263 S CB 1.789 64.857 63.200 -0.220 0.000 1.095 263 S HN 0.872 nan 8.310 nan 0.000 0.476 264 A N 1.473 124.246 122.820 -0.078 0.000 2.249 264 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 264 A C 0.371 177.904 177.584 -0.085 0.000 1.290 264 A CA -0.500 51.281 52.037 -0.426 0.000 0.893 264 A CB 0.009 18.632 19.000 -0.627 0.000 1.165 264 A HN 0.926 nan 8.150 nan 0.000 0.530 265 G N 1.286 110.069 108.800 -0.030 0.000 2.417 265 G HA2 0.588 4.548 3.960 -0.000 0.000 0.334 265 G HA3 0.588 4.548 3.960 -0.000 0.000 0.334 265 G C -0.642 174.108 174.900 -0.251 0.000 1.150 265 G CA -0.611 44.385 45.100 -0.174 0.000 0.923 265 G HN 0.669 nan 8.290 nan 0.000 0.485 266 I N 1.618 122.060 120.570 -0.212 0.000 2.354 266 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 266 I C 0.062 176.109 176.117 -0.116 0.000 0.989 266 I CA -0.986 60.223 61.300 -0.151 0.000 1.188 266 I CB 1.662 39.592 38.000 -0.117 0.000 1.342 266 I HN 0.336 nan 8.210 nan 0.000 0.457 267 N N 4.278 122.932 118.700 -0.078 0.000 2.412 267 N HA -0.000 4.740 4.740 -0.000 0.000 0.258 267 N C 0.838 176.293 175.510 -0.092 0.000 1.236 267 N CA 0.332 53.347 53.050 -0.059 0.000 0.882 267 N CB 1.465 39.881 38.487 -0.119 0.000 1.066 267 N HN 0.798 nan 8.380 nan 0.000 0.465 268 A N 3.501 126.264 122.820 -0.095 0.000 2.121 268 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 268 A C 1.722 179.248 177.584 -0.095 0.000 1.154 268 A CA 1.579 53.564 52.037 -0.087 0.000 0.679 268 A CB -0.242 18.708 19.000 -0.082 0.000 0.795 268 A HN 0.734 nan 8.150 nan 0.000 0.458 269 A N -1.024 121.720 122.820 -0.127 0.000 2.220 269 A HA 0.587 4.907 4.320 -0.000 0.000 0.211 269 A C 1.385 178.899 177.584 -0.115 0.000 1.176 269 A CA 0.797 52.757 52.037 -0.127 0.000 0.834 269 A CB -0.748 18.153 19.000 -0.166 0.000 0.868 269 A HN 0.740 nan 8.150 nan 0.000 0.488 270 S N 1.665 117.297 115.700 -0.114 0.000 2.498 270 S HA 0.410 4.880 4.470 -0.000 0.000 0.281 270 S C -0.751 173.810 174.600 -0.066 0.000 1.265 270 S CA -1.071 57.070 58.200 -0.099 0.000 1.071 270 S CB 0.027 63.166 63.200 -0.101 0.000 0.894 270 S HN 0.203 nan 8.310 nan 0.000 0.491 271 P HA -0.006 nan 4.420 nan 0.000 0.231 271 P C -0.248 177.041 177.300 -0.017 0.000 1.168 271 P CA 0.442 63.521 63.100 -0.034 0.000 0.779 271 P CB 0.115 31.796 31.700 -0.032 0.000 0.844 272 N N 0.615 119.303 118.700 -0.020 0.000 2.575 272 N HA 0.100 4.840 4.740 -0.000 0.000 0.275 272 N C 0.921 176.434 175.510 0.006 0.000 1.202 272 N CA -0.104 52.947 53.050 0.002 0.000 0.945 272 N CB 0.331 38.818 38.487 0.000 0.000 1.247 272 N HN 0.202 nan 8.380 nan 0.000 0.510 273 K N 0.732 121.135 120.400 0.004 0.000 2.057 273 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 273 K C 1.616 178.248 176.600 0.053 0.000 1.049 273 K CA 0.951 57.247 56.287 0.014 0.000 0.931 273 K CB 0.241 32.745 32.500 0.007 0.000 0.714 273 K HN 0.057 nan 8.250 nan 0.000 0.440 274 E N 0.901 121.138 120.200 0.061 0.000 2.085 274 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 274 E C 2.011 178.687 176.600 0.127 0.000 0.994 274 E CA 1.117 57.571 56.400 0.089 0.000 0.801 274 E CB -0.131 29.614 29.700 0.075 0.000 0.743 274 E HN 0.292 nan 8.360 nan 0.000 0.453 275 L N 0.010 121.307 121.223 0.124 0.000 2.093 275 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 275 L C 2.513 179.470 176.870 0.145 0.000 1.085 275 L CA 1.029 55.978 54.840 0.181 0.000 0.755 275 L CB -0.490 41.668 42.059 0.166 0.000 0.904 275 L HN 0.046 nan 8.230 nan 0.000 0.435 276 A N 0.917 123.782 122.820 0.076 0.000 1.858 276 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 276 A C 2.343 180.042 177.584 0.192 0.000 1.190 276 A CA 2.152 54.219 52.037 0.051 0.000 0.617 276 A CB -0.527 18.472 19.000 -0.002 0.000 0.827 276 A HN 0.387 nan 8.150 nan 0.000 0.443 277 K N -0.276 120.252 120.400 0.214 0.000 2.152 277 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 277 K C 1.799 178.549 176.600 0.249 0.000 1.048 277 K CA 1.959 58.424 56.287 0.296 0.000 0.933 277 K CB -0.129 32.517 32.500 0.244 0.000 0.721 277 K HN 0.387 nan 8.250 nan 0.000 0.447 278 E N 0.224 120.576 120.200 0.255 0.000 2.028 278 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 278 E C 1.633 178.492 176.600 0.431 0.000 0.984 278 E CA 1.445 58.037 56.400 0.320 0.000 0.800 278 E CB -0.420 29.512 29.700 0.386 0.000 0.758 278 E HN 0.429 nan 8.360 nan 0.000 0.448 279 F N 0.003 120.032 119.950 0.130 0.000 2.069 279 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 279 F C 1.633 177.514 175.800 0.136 0.000 1.113 279 F CA 1.082 59.029 58.000 -0.089 0.000 1.214 279 F CB 0.006 38.692 39.000 -0.523 0.000 0.978 279 F HN 0.098 nan 8.300 nan 0.000 0.474 280 L N 0.417 121.978 121.223 0.563 0.000 2.095 280 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 280 L C 2.311 179.271 176.870 0.150 0.000 1.080 280 L CA 1.518 56.645 54.840 0.477 0.000 0.759 280 L CB -1.533 40.848 42.059 0.537 0.000 0.914 280 L HN 0.252 nan 8.230 nan 0.000 0.439 281 E N -0.142 120.044 120.200 -0.023 0.000 2.072 281 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 281 E C 1.196 177.535 176.600 -0.436 0.000 0.985 281 E CA 1.009 57.133 56.400 -0.459 0.000 0.801 281 E CB 0.137 29.539 29.700 -0.497 0.000 0.750 281 E HN 0.566 nan 8.360 nan 0.000 0.452 282 N N -1.302 117.308 118.700 -0.151 0.000 2.197 282 N HA 0.037 4.777 4.740 -0.000 0.000 0.201 282 N C 0.645 175.988 175.510 -0.277 0.000 1.148 282 N CA 0.280 53.201 53.050 -0.215 0.000 0.883 282 N CB 0.556 38.926 38.487 -0.194 0.000 1.012 282 N HN 0.170 nan 8.380 nan 0.000 0.507 283 Y N 0.184 120.424 120.300 -0.100 0.000 2.678 283 Y HA 0.206 4.756 4.550 -0.000 0.000 0.274 283 Y C 1.952 177.749 175.900 -0.170 0.000 1.114 283 Y CA -0.142 57.864 58.100 -0.157 0.000 1.274 283 Y CB -0.020 38.294 38.460 -0.243 0.000 1.438 283 Y HN -0.127 nan 8.280 nan 0.000 0.493 284 L N 0.058 121.304 121.223 0.039 0.000 2.084 284 L HA 0.101 4.441 4.340 -0.000 0.000 0.202 284 L C 0.944 177.870 176.870 0.093 0.000 1.074 284 L CA 1.635 56.541 54.840 0.110 0.000 0.757 284 L CB -0.548 41.734 42.059 0.372 0.000 0.918 284 L HN 0.117 nan 8.230 nan 0.000 0.444 285 L N 1.496 122.793 121.223 0.123 0.000 2.858 285 L HA 0.105 4.445 4.340 -0.000 0.000 0.243 285 L C -0.200 176.707 176.870 0.061 0.000 1.416 285 L CA -0.001 54.916 54.840 0.128 0.000 1.182 285 L CB -1.500 40.722 42.059 0.271 0.000 1.564 285 L HN 0.453 nan 8.230 nan 0.000 0.436 286 T N -6.777 107.765 114.554 -0.019 0.000 2.901 286 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 286 T C 0.601 175.218 174.700 -0.139 0.000 1.084 286 T CA -0.935 61.127 62.100 -0.063 0.000 1.008 286 T CB 2.034 70.842 68.868 -0.100 0.000 1.170 286 T HN -0.082 nan 8.240 nan 0.000 0.509 287 D N 0.735 121.057 120.400 -0.129 0.000 2.160 287 D HA -0.155 4.485 4.640 -0.000 0.000 0.189 287 D C 1.900 177.986 176.300 -0.358 0.000 1.003 287 D CA 1.548 55.414 54.000 -0.224 0.000 0.846 287 D CB -0.036 40.739 40.800 -0.041 0.000 0.949 287 D HN 0.628 nan 8.370 nan 0.000 0.446 288 E N -0.066 120.019 120.200 -0.192 0.000 2.204 288 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 288 E C 2.165 178.668 176.600 -0.162 0.000 0.989 288 E CA 0.853 57.159 56.400 -0.157 0.000 0.824 288 E CB -0.546 29.102 29.700 -0.087 0.000 0.756 288 E HN 0.376 nan 8.360 nan 0.000 0.477 289 G N 1.113 109.823 108.800 -0.151 0.000 2.433 289 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 289 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 289 G C 1.729 176.553 174.900 -0.127 0.000 1.186 289 G CA 0.546 45.588 45.100 -0.097 0.000 0.779 289 G HN 0.194 nan 8.290 nan 0.000 0.543 290 L N 0.231 121.311 121.223 -0.238 0.000 2.056 290 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 290 L C 2.728 179.410 176.870 -0.313 0.000 1.078 290 L CA 1.438 56.123 54.840 -0.258 0.000 0.749 290 L CB -0.535 41.340 42.059 -0.306 0.000 0.901 290 L HN 0.400 nan 8.230 nan 0.000 0.433 291 E N 0.838 120.687 120.200 -0.585 0.000 2.086 291 E HA -0.326 4.024 4.350 -0.000 0.000 0.205 291 E C 2.168 178.732 176.600 -0.060 0.000 1.027 291 E CA 1.837 58.087 56.400 -0.250 0.000 0.830 291 E CB -0.066 29.515 29.700 -0.197 0.000 0.751 291 E HN 0.447 nan 8.360 nan 0.000 0.456 292 A N 0.343 123.115 122.820 -0.080 0.000 1.877 292 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 292 A C 2.465 180.036 177.584 -0.022 0.000 1.186 292 A CA 1.700 53.716 52.037 -0.035 0.000 0.620 292 A CB -0.721 18.259 19.000 -0.033 0.000 0.822 292 A HN 0.248 nan 8.150 nan 0.000 0.443 293 V N 0.642 120.541 119.914 -0.025 0.000 2.343 293 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 293 V C 2.383 178.482 176.094 0.009 0.000 1.051 293 V CA 2.273 64.562 62.300 -0.019 0.000 1.036 293 V CB -1.176 30.633 31.823 -0.023 0.000 0.654 293 V HN 0.701 nan 8.190 nan 0.000 0.451 294 N N 0.162 118.888 118.700 0.044 0.000 2.149 294 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 294 N C 1.809 177.365 175.510 0.075 0.000 1.019 294 N CA 1.417 54.523 53.050 0.095 0.000 0.857 294 N CB -0.160 38.446 38.487 0.199 0.000 0.997 294 N HN 0.419 nan 8.380 nan 0.000 0.426 295 K N -0.219 120.213 120.400 0.054 0.000 2.026 295 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 295 K C 1.378 177.990 176.600 0.020 0.000 1.048 295 K CA 1.464 57.776 56.287 0.041 0.000 0.929 295 K CB -0.227 32.289 32.500 0.027 0.000 0.713 295 K HN 0.252 nan 8.250 nan 0.000 0.439 296 D N 0.772 121.170 120.400 -0.005 0.000 2.117 296 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 296 D C 0.150 176.448 176.300 -0.002 0.000 0.987 296 D CA 1.304 55.287 54.000 -0.028 0.000 0.829 296 D CB 0.280 41.029 40.800 -0.084 0.000 0.961 296 D HN -0.014 nan 8.370 nan 0.000 0.460 297 K N -0.582 119.827 120.400 0.015 0.000 2.589 297 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 297 K C -2.913 173.718 176.600 0.052 0.000 0.974 297 K CA -1.590 54.718 56.287 0.034 0.000 0.835 297 K CB 2.161 34.677 32.500 0.026 0.000 1.272 297 K HN -0.255 nan 8.250 nan 0.000 0.444 298 P HA 0.021 nan 4.420 nan 0.000 0.267 298 P C -0.224 177.117 177.300 0.069 0.000 1.200 298 P CA -0.060 63.094 63.100 0.089 0.000 0.772 298 P CB 0.665 32.434 31.700 0.115 0.000 0.855 299 L N 1.140 122.411 121.223 0.081 0.000 2.959 299 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 299 L C 1.605 178.507 176.870 0.054 0.000 1.185 299 L CA 0.173 55.050 54.840 0.062 0.000 0.998 299 L CB -0.318 41.791 42.059 0.083 0.000 1.337 299 L HN 0.661 nan 8.230 nan 0.000 0.555 300 G N 1.301 110.133 108.800 0.055 0.000 2.583 300 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 300 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 300 G C 0.261 175.218 174.900 0.095 0.000 1.203 300 G CA -0.039 45.092 45.100 0.052 0.000 0.987 300 G HN 0.516 nan 8.290 nan 0.000 0.554 301 A N -0.269 122.612 122.820 0.101 0.000 2.371 301 A HA 0.706 5.026 4.320 -0.000 0.000 0.257 301 A C 0.679 178.326 177.584 0.106 0.000 1.089 301 A CA 0.671 52.780 52.037 0.119 0.000 0.794 301 A CB 0.626 19.721 19.000 0.159 0.000 1.029 301 A HN 2.292 nan 8.150 nan 0.000 0.488 302 V N -1.214 118.754 119.914 0.090 0.000 2.919 302 V HA 0.765 4.885 4.120 -0.000 0.000 0.316 302 V C 0.976 177.036 176.094 -0.056 0.000 1.077 302 V CA -0.133 62.200 62.300 0.055 0.000 0.977 302 V CB 0.999 32.896 31.823 0.123 0.000 1.039 302 V HN 1.326 nan 8.190 nan 0.000 0.441 303 A N 2.175 124.916 122.820 -0.132 0.000 1.969 303 A HA 0.109 4.428 4.320 -0.000 0.000 0.218 303 A C 1.185 178.435 177.584 -0.556 0.000 1.169 303 A CA 1.019 52.852 52.037 -0.339 0.000 0.635 303 A CB -0.490 18.306 19.000 -0.340 0.000 0.810 303 A HN 0.993 nan 8.150 nan 0.000 0.445 304 L N 0.899 121.925 121.223 -0.328 0.000 2.407 304 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 304 L C 1.624 178.290 176.870 -0.339 0.000 1.110 304 L CA 0.769 55.444 54.840 -0.274 0.000 0.863 304 L CB 0.095 42.120 42.059 -0.058 0.000 1.207 304 L HN 0.362 nan 8.230 nan 0.000 0.454 305 K N 2.644 122.745 120.400 -0.498 0.000 2.113 305 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 305 K C 1.936 178.489 176.600 -0.079 0.000 1.047 305 K CA 2.061 58.129 56.287 -0.365 0.000 0.928 305 K CB -1.396 31.015 32.500 -0.149 0.000 0.716 305 K HN 0.917 nan 8.250 nan 0.000 0.446 306 S N -0.867 114.815 115.700 -0.030 0.000 2.345 306 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 306 S C 2.138 176.790 174.600 0.088 0.000 1.031 306 S CA 1.403 59.627 58.200 0.040 0.000 0.996 306 S CB -0.728 62.504 63.200 0.053 0.000 0.882 306 S HN 0.621 nan 8.310 nan 0.000 0.445 307 Y N 2.550 122.826 120.300 -0.040 0.000 2.373 307 Y HA 0.089 4.639 4.550 -0.000 0.000 0.293 307 Y C 2.460 178.356 175.900 -0.008 0.000 1.129 307 Y CA 1.294 59.383 58.100 -0.019 0.000 1.226 307 Y CB -0.522 37.928 38.460 -0.018 0.000 1.000 307 Y HN 0.357 nan 8.280 nan 0.000 0.549 308 E N 0.792 120.965 120.200 -0.046 0.000 2.058 308 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 308 E C 1.935 178.504 176.600 -0.051 0.000 0.997 308 E CA 2.121 58.482 56.400 -0.065 0.000 0.801 308 E CB -0.282 29.419 29.700 0.000 0.000 0.746 308 E HN 0.594 nan 8.360 nan 0.000 0.450 309 E N 0.063 120.260 120.200 -0.004 0.000 2.130 309 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 309 E C 2.058 178.634 176.600 -0.041 0.000 0.998 309 E CA 1.261 57.666 56.400 0.007 0.000 0.806 309 E CB -0.113 29.607 29.700 0.033 0.000 0.738 309 E HN 0.397 nan 8.360 nan 0.000 0.459 310 E N 0.309 120.453 120.200 -0.092 0.000 2.107 310 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 310 E C 2.009 178.501 176.600 -0.180 0.000 0.982 310 E CA 0.496 56.825 56.400 -0.117 0.000 0.809 310 E CB 0.128 29.768 29.700 -0.100 0.000 0.756 310 E HN 0.249 nan 8.360 nan 0.000 0.459 311 L N 0.144 121.192 121.223 -0.293 0.000 2.240 311 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 311 L C 2.461 179.275 176.870 -0.092 0.000 1.106 311 L CA 0.540 55.239 54.840 -0.235 0.000 0.793 311 L CB -0.261 41.611 42.059 -0.311 0.000 0.927 311 L HN 0.141 nan 8.230 nan 0.000 0.446 312 A N 0.789 123.573 122.820 -0.061 0.000 2.131 312 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 312 A C 2.604 180.176 177.584 -0.019 0.000 1.158 312 A CA 2.035 54.065 52.037 -0.012 0.000 0.665 312 A CB -0.640 18.367 19.000 0.010 0.000 0.795 312 A HN 0.397 nan 8.150 nan 0.000 0.460 313 K N 0.052 120.432 120.400 -0.034 0.000 2.160 313 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 313 K C 0.883 177.460 176.600 -0.039 0.000 1.047 313 K CA 1.610 57.877 56.287 -0.033 0.000 0.930 313 K CB -0.800 31.679 32.500 -0.035 0.000 0.720 313 K HN 0.583 nan 8.250 nan 0.000 0.450 314 D N -0.038 120.339 120.400 -0.038 0.000 2.325 314 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 314 D C -1.548 174.718 176.300 -0.057 0.000 1.196 314 D CA -2.519 51.449 54.000 -0.052 0.000 0.866 314 D CB 1.625 42.407 40.800 -0.028 0.000 1.101 314 D HN 0.070 nan 8.370 nan 0.000 0.476 315 P HA -0.182 nan 4.420 nan 0.000 0.216 315 P C 1.117 178.366 177.300 -0.086 0.000 1.150 315 P CA 1.105 64.156 63.100 -0.082 0.000 0.843 315 P CB 0.430 32.062 31.700 -0.114 0.000 0.787 316 R N -0.411 119.982 120.500 -0.179 0.000 2.070 316 R HA -0.031 4.309 4.340 -0.000 0.000 0.233 316 R C 2.690 179.048 176.300 0.096 0.000 1.137 316 R CA 1.219 57.175 56.100 -0.240 0.000 0.945 316 R CB -0.966 28.835 30.300 -0.832 0.000 0.845 316 R HN 0.218 nan 8.270 nan 0.000 0.430 317 I N 0.930 121.595 120.570 0.158 0.000 2.226 317 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 317 I C 2.625 178.836 176.117 0.156 0.000 1.100 317 I CA 1.218 62.668 61.300 0.249 0.000 1.374 317 I CB -0.438 37.669 38.000 0.178 0.000 1.057 317 I HN 0.233 nan 8.210 nan 0.000 0.413 318 A N 0.652 123.524 122.820 0.087 0.000 1.978 318 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 318 A C 2.480 180.110 177.584 0.076 0.000 1.170 318 A CA 1.957 54.035 52.037 0.069 0.000 0.636 318 A CB -0.675 18.345 19.000 0.033 0.000 0.810 318 A HN 0.467 nan 8.150 nan 0.000 0.448 319 A N -1.326 121.543 122.820 0.082 0.000 1.930 319 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 319 A C 2.273 179.921 177.584 0.106 0.000 1.176 319 A CA 1.997 54.082 52.037 0.080 0.000 0.632 319 A CB -1.095 17.949 19.000 0.074 0.000 0.819 319 A HN 0.404 nan 8.150 nan 0.000 0.445 320 T N -0.083 114.569 114.554 0.165 0.000 2.684 320 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 320 T C 1.948 176.720 174.700 0.121 0.000 1.036 320 T CA 2.030 64.224 62.100 0.157 0.000 1.148 320 T CB -0.305 68.683 68.868 0.199 0.000 0.863 320 T HN 0.413 nan 8.240 nan 0.000 0.436 321 M N 1.544 121.226 119.600 0.137 0.000 2.086 321 M HA -0.037 4.443 4.480 -0.000 0.000 0.261 321 M C 2.128 178.480 176.300 0.087 0.000 1.067 321 M CA 1.628 57.019 55.300 0.150 0.000 1.116 321 M CB -0.655 32.052 32.600 0.178 0.000 1.348 321 M HN 0.262 nan 8.290 nan 0.000 0.407 322 E N -0.630 119.604 120.200 0.056 0.000 2.077 322 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 322 E C 1.696 178.294 176.600 -0.003 0.000 0.989 322 E CA 1.331 57.742 56.400 0.017 0.000 0.800 322 E CB -0.124 29.586 29.700 0.017 0.000 0.746 322 E HN 0.566 nan 8.360 nan 0.000 0.452 323 N N 0.177 118.884 118.700 0.013 0.000 2.166 323 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 323 N C 1.592 177.080 175.510 -0.037 0.000 1.019 323 N CA 1.181 54.230 53.050 -0.002 0.000 0.856 323 N CB -0.179 38.320 38.487 0.020 0.000 0.993 323 N HN 0.223 nan 8.380 nan 0.000 0.426 324 A N 1.015 123.807 122.820 -0.046 0.000 1.929 324 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 324 A C 2.149 179.501 177.584 -0.387 0.000 1.176 324 A CA 0.910 52.861 52.037 -0.144 0.000 0.628 324 A CB -0.410 18.555 19.000 -0.058 0.000 0.816 324 A HN 0.281 nan 8.150 nan 0.000 0.444 325 Q N -0.656 118.958 119.800 -0.309 0.000 2.084 325 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 325 Q C 2.382 178.232 176.000 -0.249 0.000 0.978 325 Q CA 2.120 57.706 55.803 -0.363 0.000 0.844 325 Q CB -0.278 28.412 28.738 -0.081 0.000 0.898 325 Q HN 0.688 nan 8.270 nan 0.000 0.426 326 K N 0.695 121.010 120.400 -0.141 0.000 2.418 326 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 326 K C 0.961 177.518 176.600 -0.072 0.000 1.035 326 K CA 0.875 57.112 56.287 -0.084 0.000 1.003 326 K CB -0.386 32.087 32.500 -0.046 0.000 0.793 326 K HN 0.366 nan 8.250 nan 0.000 0.494 327 G N -0.211 108.532 108.800 -0.096 0.000 2.504 327 G HA2 0.428 4.388 3.960 -0.000 0.000 0.257 327 G HA3 0.428 4.388 3.960 -0.000 0.000 0.257 327 G C -0.695 174.215 174.900 0.017 0.000 1.451 327 G CA -0.165 44.921 45.100 -0.023 0.000 1.059 327 G HN 0.408 nan 8.290 nan 0.000 0.550 328 E N -1.172 119.118 120.200 0.150 0.000 2.241 328 E HA 0.386 4.736 4.350 -0.000 0.000 0.263 328 E C -0.336 176.393 176.600 0.216 0.000 0.882 328 E CA -0.526 56.020 56.400 0.243 0.000 0.769 328 E CB 1.604 31.593 29.700 0.482 0.000 1.185 328 E HN 0.310 nan 8.360 nan 0.000 0.415 329 I N 4.025 124.659 120.570 0.106 0.000 2.668 329 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 329 I C 0.741 176.856 176.117 -0.004 0.000 1.168 329 I CA 0.430 61.769 61.300 0.066 0.000 1.424 329 I CB 0.420 38.481 38.000 0.101 0.000 1.377 329 I HN 0.510 nan 8.210 nan 0.000 0.560 330 M N 9.181 128.690 119.600 -0.151 0.000 2.251 330 M HA 0.204 4.684 4.480 -0.000 0.000 0.346 330 M C -2.226 173.890 176.300 -0.306 0.000 1.499 330 M CA -1.347 53.560 55.300 -0.654 0.000 1.128 330 M CB 0.455 32.687 32.600 -0.613 0.000 1.809 330 M HN 0.197 nan 8.290 nan 0.000 0.464 331 P HA -0.012 nan 4.420 nan 0.000 0.265 331 P C -0.557 176.477 177.300 -0.442 0.000 1.193 331 P CA 0.150 62.902 63.100 -0.579 0.000 0.765 331 P CB 0.300 31.438 31.700 -0.936 0.000 0.823 332 N N 3.350 121.895 118.700 -0.260 0.000 2.268 332 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 332 N C 0.538 175.973 175.510 -0.126 0.000 1.124 332 N CA -0.049 52.899 53.050 -0.170 0.000 0.838 332 N CB -0.340 38.144 38.487 -0.005 0.000 0.994 332 N HN 0.409 nan 8.380 nan 0.000 0.489 333 I N -2.188 118.218 120.570 -0.272 0.000 2.945 333 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 333 I C -1.249 174.742 176.117 -0.210 0.000 1.093 333 I CA -1.776 59.381 61.300 -0.238 0.000 1.336 333 I CB 0.371 38.097 38.000 -0.457 0.000 1.435 333 I HN -0.301 nan 8.210 nan 0.000 0.593 334 P HA -0.096 nan 4.420 nan 0.000 0.222 334 P C 1.122 178.363 177.300 -0.099 0.000 1.153 334 P CA 1.220 64.264 63.100 -0.093 0.000 0.798 334 P CB 0.104 31.775 31.700 -0.049 0.000 0.796 335 Q N -1.246 118.449 119.800 -0.176 0.000 2.508 335 Q HA -0.057 4.283 4.340 -0.000 0.000 0.214 335 Q C 2.033 178.069 176.000 0.059 0.000 0.979 335 Q CA 0.903 56.651 55.803 -0.092 0.000 0.911 335 Q CB -0.766 27.824 28.738 -0.247 0.000 0.969 335 Q HN 0.142 nan 8.270 nan 0.000 0.504 336 M N -0.618 118.927 119.600 -0.091 0.000 2.200 336 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 336 M C 1.634 177.914 176.300 -0.033 0.000 1.066 336 M CA 1.350 56.587 55.300 -0.104 0.000 1.127 336 M CB -0.180 32.223 32.600 -0.329 0.000 1.379 336 M HN 0.079 nan 8.290 nan 0.000 0.420 337 S N 0.745 116.477 115.700 0.053 0.000 2.365 337 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 337 S C 2.110 176.868 174.600 0.263 0.000 1.039 337 S CA 1.516 59.819 58.200 0.172 0.000 1.033 337 S CB -1.140 62.123 63.200 0.103 0.000 0.887 337 S HN 0.667 nan 8.310 nan 0.000 0.447 338 A N 1.885 124.841 122.820 0.226 0.000 1.865 338 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 338 A C 1.914 179.717 177.584 0.364 0.000 1.191 338 A CA 1.815 54.017 52.037 0.274 0.000 0.623 338 A CB -1.112 18.020 19.000 0.220 0.000 0.826 338 A HN 0.460 nan 8.150 nan 0.000 0.444 339 F N -0.684 119.338 119.950 0.121 0.000 2.063 339 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 339 F C 2.118 177.980 175.800 0.104 0.000 1.109 339 F CA 1.557 59.552 58.000 -0.009 0.000 1.212 339 F CB -1.128 37.745 39.000 -0.211 0.000 0.973 339 F HN 0.466 nan 8.300 nan 0.000 0.480 340 W N -0.925 120.760 121.300 0.642 0.000 2.302 340 W HA -0.361 4.299 4.660 0.000 0.000 0.320 340 W C 2.676 179.372 176.519 0.294 0.000 1.241 340 W CA 1.560 59.162 57.345 0.429 0.000 1.264 340 W CB -0.977 28.622 29.460 0.233 0.000 1.154 340 W HN 0.262 nan 8.180 nan 0.000 0.483 341 Y N 0.443 121.016 120.300 0.455 0.000 2.242 341 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 341 Y C 2.191 178.194 175.900 0.172 0.000 1.137 341 Y CA 1.874 60.123 58.100 0.249 0.000 1.181 341 Y CB -0.670 37.905 38.460 0.192 0.000 0.989 341 Y HN -0.080 nan 8.280 nan 0.000 0.527 342 A N -0.509 122.356 122.820 0.075 0.000 1.873 342 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 342 A C 2.251 179.761 177.584 -0.123 0.000 1.186 342 A CA 1.898 53.884 52.037 -0.085 0.000 0.616 342 A CB -1.225 17.762 19.000 -0.022 0.000 0.823 342 A HN 0.324 nan 8.150 nan 0.000 0.442 343 V N 0.117 119.998 119.914 -0.056 0.000 2.358 343 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 343 V C 2.595 178.720 176.094 0.051 0.000 1.047 343 V CA 2.054 64.341 62.300 -0.020 0.000 1.035 343 V CB -0.840 30.986 31.823 0.005 0.000 0.658 343 V HN 0.647 nan 8.190 nan 0.000 0.452 344 R N 0.221 120.772 120.500 0.084 0.000 2.115 344 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 344 R C 2.322 178.590 176.300 -0.053 0.000 1.133 344 R CA 2.561 58.679 56.100 0.030 0.000 0.935 344 R CB -0.699 29.610 30.300 0.015 0.000 0.853 344 R HN 0.552 nan 8.270 nan 0.000 0.433 345 T N 0.639 115.089 114.554 -0.174 0.000 2.746 345 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 345 T C 1.858 176.505 174.700 -0.088 0.000 1.039 345 T CA 1.349 63.349 62.100 -0.168 0.000 1.142 345 T CB -0.357 68.343 68.868 -0.280 0.000 0.866 345 T HN 0.498 nan 8.240 nan 0.000 0.444 346 A N 1.102 123.876 122.820 -0.076 0.000 1.883 346 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 346 A C 2.614 180.189 177.584 -0.016 0.000 1.186 346 A CA 1.585 53.596 52.037 -0.044 0.000 0.624 346 A CB -1.105 17.868 19.000 -0.044 0.000 0.822 346 A HN 0.353 nan 8.150 nan 0.000 0.444 347 V N -0.270 119.650 119.914 0.009 0.000 2.261 347 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 347 V C 2.411 178.509 176.094 0.008 0.000 1.047 347 V CA 2.097 64.412 62.300 0.026 0.000 1.015 347 V CB -0.743 31.122 31.823 0.071 0.000 0.642 347 V HN 0.516 nan 8.190 nan 0.000 0.446 348 I N 0.771 121.342 120.570 0.002 0.000 2.208 348 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 348 I C 2.248 178.357 176.117 -0.013 0.000 1.097 348 I CA 1.612 62.908 61.300 -0.006 0.000 1.363 348 I CB -0.669 37.326 38.000 -0.009 0.000 1.051 348 I HN 0.315 nan 8.210 nan 0.000 0.413 349 N N 0.557 119.245 118.700 -0.019 0.000 2.120 349 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 349 N C 1.884 177.384 175.510 -0.017 0.000 1.024 349 N CA 1.590 54.629 53.050 -0.019 0.000 0.852 349 N CB -0.514 37.959 38.487 -0.024 0.000 1.003 349 N HN 0.410 nan 8.380 nan 0.000 0.424 350 A N 0.375 123.185 122.820 -0.016 0.000 2.015 350 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 350 A C 2.241 179.813 177.584 -0.019 0.000 1.163 350 A CA 1.593 53.620 52.037 -0.017 0.000 0.646 350 A CB -0.515 18.476 19.000 -0.015 0.000 0.806 350 A HN 0.308 nan 8.150 nan 0.000 0.448 351 A N 0.199 123.008 122.820 -0.017 0.000 1.898 351 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 351 A C 2.349 179.919 177.584 -0.024 0.000 1.183 351 A CA 1.803 53.826 52.037 -0.022 0.000 0.622 351 A CB -0.721 18.266 19.000 -0.021 0.000 0.824 351 A HN 0.902 nan 8.150 nan 0.000 0.444 352 S N -1.724 113.964 115.700 -0.020 0.000 2.562 352 S HA 0.353 4.823 4.470 -0.000 0.000 0.221 352 S C 1.430 176.019 174.600 -0.018 0.000 0.975 352 S CA 1.023 59.212 58.200 -0.018 0.000 0.918 352 S CB -0.305 62.887 63.200 -0.014 0.000 0.772 352 S HN 1.887 nan 8.310 nan 0.000 0.531 353 G N 0.872 109.661 108.800 -0.019 0.000 2.148 353 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 353 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 353 G C 0.934 175.825 174.900 -0.014 0.000 0.981 353 G CA 0.622 45.711 45.100 -0.018 0.000 0.670 353 G HN 0.975 nan 8.290 nan 0.000 0.528 354 R N -0.870 119.622 120.500 -0.013 0.000 2.189 354 R HA 0.418 4.758 4.340 -0.000 0.000 0.218 354 R C 1.274 177.568 176.300 -0.011 0.000 1.074 354 R CA 2.217 58.310 56.100 -0.011 0.000 0.991 354 R CB -0.190 30.104 30.300 -0.010 0.000 0.883 354 R HN 0.703 nan 8.270 nan 0.000 0.457 355 Q N -1.776 118.016 119.800 -0.013 0.000 2.626 355 Q HA 0.401 4.741 4.340 -0.000 0.000 0.300 355 Q C -0.961 175.030 176.000 -0.014 0.000 0.988 355 Q CA -0.311 55.484 55.803 -0.013 0.000 0.761 355 Q CB 2.322 31.051 28.738 -0.015 0.000 1.494 355 Q HN 0.418 nan 8.270 nan 0.000 0.439 356 T N -2.939 111.607 114.554 -0.013 0.000 2.927 356 T HA 0.388 4.738 4.350 -0.000 0.000 0.281 356 T C 1.246 175.937 174.700 -0.015 0.000 0.998 356 T CA -0.597 61.495 62.100 -0.013 0.000 1.019 356 T CB 0.797 69.658 68.868 -0.011 0.000 1.061 356 T HN 0.309 nan 8.240 nan 0.000 0.518 357 V N 1.491 121.397 119.914 -0.014 0.000 2.214 357 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 357 V C 2.574 178.657 176.094 -0.018 0.000 1.051 357 V CA 2.279 64.569 62.300 -0.016 0.000 1.003 357 V CB -0.968 30.847 31.823 -0.012 0.000 0.635 357 V HN 0.924 nan 8.190 nan 0.000 0.447 358 D N 0.629 121.021 120.400 -0.014 0.000 2.170 358 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 358 D C 2.082 178.372 176.300 -0.017 0.000 1.004 358 D CA 2.099 56.091 54.000 -0.015 0.000 0.860 358 D CB -0.199 40.595 40.800 -0.010 0.000 0.931 358 D HN 0.548 nan 8.370 nan 0.000 0.448 359 A N 0.795 123.606 122.820 -0.015 0.000 1.911 359 A HA 0.252 4.572 4.320 -0.000 0.000 0.212 359 A C 2.301 179.874 177.584 -0.018 0.000 1.189 359 A CA 1.355 53.383 52.037 -0.015 0.000 0.639 359 A CB -0.336 18.657 19.000 -0.012 0.000 0.839 359 A HN 0.226 nan 8.150 nan 0.000 0.449 360 A N -0.275 122.533 122.820 -0.021 0.000 1.968 360 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 360 A C 2.071 179.635 177.584 -0.033 0.000 1.169 360 A CA 1.168 53.189 52.037 -0.026 0.000 0.638 360 A CB -0.482 18.503 19.000 -0.024 0.000 0.812 360 A HN 0.436 nan 8.150 nan 0.000 0.446 361 L N -0.988 120.215 121.223 -0.032 0.000 2.156 361 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 361 L C 2.920 179.764 176.870 -0.044 0.000 1.095 361 L CA 0.880 55.695 54.840 -0.041 0.000 0.770 361 L CB -0.358 41.678 42.059 -0.038 0.000 0.914 361 L HN 0.407 nan 8.230 nan 0.000 0.439 362 A N -0.224 122.576 122.820 -0.032 0.000 2.066 362 A HA 0.030 4.349 4.320 -0.000 0.000 0.218 362 A C 2.419 179.989 177.584 -0.023 0.000 1.157 362 A CA 1.298 53.319 52.037 -0.026 0.000 0.670 362 A CB -0.373 18.616 19.000 -0.018 0.000 0.804 362 A HN 0.368 nan 8.150 nan 0.000 0.453 363 A N -0.321 122.483 122.820 -0.025 0.000 1.975 363 A HA 0.373 4.693 4.320 -0.000 0.000 0.215 363 A C 2.385 179.952 177.584 -0.029 0.000 1.170 363 A CA 1.409 53.433 52.037 -0.021 0.000 0.656 363 A CB -0.692 18.296 19.000 -0.019 0.000 0.821 363 A HN 0.815 nan 8.150 nan 0.000 0.449 364 A N -0.767 122.023 122.820 -0.051 0.000 1.873 364 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 364 A C 2.168 179.702 177.584 -0.083 0.000 1.186 364 A CA 1.612 53.602 52.037 -0.079 0.000 0.616 364 A CB -0.615 18.316 19.000 -0.115 0.000 0.823 364 A HN 0.552 nan 8.150 nan 0.000 0.442 365 Q N -0.380 119.372 119.800 -0.080 0.000 2.181 365 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 365 Q C 2.208 178.191 176.000 -0.027 0.000 0.980 365 Q CA 2.273 58.035 55.803 -0.069 0.000 0.862 365 Q CB -0.232 28.477 28.738 -0.050 0.000 0.905 365 Q HN 0.865 nan 8.270 nan 0.000 0.429 366 T N -1.582 112.963 114.554 -0.014 0.000 2.812 366 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 366 T C 1.567 176.278 174.700 0.018 0.000 1.042 366 T CA 1.073 63.177 62.100 0.006 0.000 1.140 366 T CB -0.321 68.551 68.868 0.007 0.000 0.870 366 T HN 0.147 nan 8.240 nan 0.000 0.445 367 N N 2.160 120.869 118.700 0.014 0.000 2.205 367 N HA 0.060 4.800 4.740 -0.000 0.000 0.186 367 N C 2.169 177.721 175.510 0.069 0.000 1.015 367 N CA 1.371 54.447 53.050 0.044 0.000 0.862 367 N CB -0.779 37.731 38.487 0.037 0.000 0.986 367 N HN 0.632 nan 8.380 nan 0.000 0.429 368 A N 0.937 123.782 122.820 0.041 0.000 1.865 368 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 368 A C 2.373 180.018 177.584 0.102 0.000 1.191 368 A CA 2.215 54.296 52.037 0.074 0.000 0.623 368 A CB -1.090 17.916 19.000 0.010 0.000 0.826 368 A HN 0.316 nan 8.150 nan 0.000 0.444 369 A N -0.206 122.661 122.820 0.078 0.000 1.940 369 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 369 A C 2.390 180.012 177.584 0.063 0.000 1.176 369 A CA 2.100 54.182 52.037 0.075 0.000 0.631 369 A CB -1.040 17.994 19.000 0.057 0.000 0.814 369 A HN 1.273 nan 8.150 nan 0.000 0.446 370 A N -1.186 121.670 122.820 0.060 0.000 2.272 370 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 370 A C 1.550 179.168 177.584 0.057 0.000 1.183 370 A CA 1.489 53.558 52.037 0.054 0.000 0.719 370 A CB -0.416 18.619 19.000 0.060 0.000 0.771 370 A HN 0.441 nan 8.150 nan 0.000 0.484 371 M N -1.255 118.387 119.600 0.071 0.000 2.419 371 M HA 0.313 4.793 4.480 -0.000 0.000 0.252 371 M C 1.744 178.068 176.300 0.040 0.000 1.143 371 M CA 0.360 55.697 55.300 0.061 0.000 0.985 371 M CB -1.202 31.456 32.600 0.096 0.000 1.489 371 M HN 0.358 nan 8.290 nan 0.000 0.484 372 A N 0.582 123.423 122.820 0.036 0.000 1.969 372 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 372 A C 2.243 179.823 177.584 -0.005 0.000 1.169 372 A CA 1.966 54.013 52.037 0.016 0.000 0.635 372 A CB -0.800 18.212 19.000 0.019 0.000 0.810 372 A HN 0.426 nan 8.150 nan 0.000 0.445 373 T N 0.891 115.441 114.554 -0.006 0.000 2.720 373 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 373 T C 1.766 176.435 174.700 -0.051 0.000 1.037 373 T CA 1.497 63.580 62.100 -0.029 0.000 1.144 373 T CB -0.467 68.389 68.868 -0.020 0.000 0.864 373 T HN 0.425 nan 8.240 nan 0.000 0.444 374 L N 0.561 121.763 121.223 -0.036 0.000 1.971 374 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 374 L C 2.758 179.589 176.870 -0.065 0.000 1.072 374 L CA 1.628 56.438 54.840 -0.050 0.000 0.758 374 L CB -0.768 41.276 42.059 -0.024 0.000 0.889 374 L HN 0.215 nan 8.230 nan 0.000 0.433 375 E N 0.389 120.563 120.200 -0.043 0.000 2.023 375 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 375 E C 2.043 178.603 176.600 -0.067 0.000 1.003 375 E CA 1.171 57.545 56.400 -0.043 0.000 0.809 375 E CB -0.234 29.450 29.700 -0.026 0.000 0.755 375 E HN 0.166 nan 8.360 nan 0.000 0.449 376 K N 0.313 120.674 120.400 -0.066 0.000 2.015 376 K HA -0.117 4.203 4.320 -0.000 0.000 0.220 376 K C 1.947 178.467 176.600 -0.134 0.000 1.055 376 K CA 1.328 57.568 56.287 -0.079 0.000 0.951 376 K CB -0.600 31.861 32.500 -0.065 0.000 0.725 376 K HN 0.117 nan 8.250 nan 0.000 0.449 377 L N 0.099 121.213 121.223 -0.182 0.000 2.591 377 L HA 0.085 4.424 4.340 -0.000 0.000 0.228 377 L C 1.691 178.224 176.870 -0.562 0.000 1.133 377 L CA -0.061 54.585 54.840 -0.323 0.000 0.880 377 L CB -0.029 41.862 42.059 -0.280 0.000 1.033 377 L HN 0.214 nan 8.230 nan 0.000 0.450 378 M N -0.781 118.612 119.600 -0.346 0.000 2.486 378 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 378 M C 1.888 178.101 176.300 -0.144 0.000 1.125 378 M CA 1.024 56.154 55.300 -0.283 0.000 1.144 378 M CB -0.185 32.368 32.600 -0.077 0.000 1.353 378 M HN 0.050 nan 8.290 nan 0.000 0.466 379 K N 0.266 120.594 120.400 -0.120 0.000 2.217 379 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 379 K C 1.862 178.428 176.600 -0.056 0.000 1.051 379 K CA 1.115 57.371 56.287 -0.052 0.000 0.952 379 K CB -0.612 31.863 32.500 -0.041 0.000 0.736 379 K HN 0.258 nan 8.250 nan 0.000 0.453 380 A N 0.697 123.426 122.820 -0.151 0.000 2.070 380 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 380 A C 1.726 179.317 177.584 0.010 0.000 1.159 380 A CA 1.085 53.046 52.037 -0.126 0.000 0.656 380 A CB -0.492 18.376 19.000 -0.220 0.000 0.800 380 A HN 0.103 nan 8.150 nan 0.000 0.453 381 F N -0.512 119.438 119.950 -0.001 0.000 2.147 381 F HA 0.091 4.618 4.527 -0.000 0.000 0.291 381 F C 2.270 178.075 175.800 0.008 0.000 1.093 381 F CA 1.177 59.178 58.000 0.002 0.000 1.263 381 F CB -0.985 38.015 39.000 -0.000 0.000 1.036 381 F HN 0.140 nan 8.300 nan 0.000 0.481 382 E N 0.252 120.572 120.200 0.201 0.000 2.268 382 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 382 E C 2.276 178.931 176.600 0.092 0.000 0.995 382 E CA 1.184 57.655 56.400 0.118 0.000 0.836 382 E CB -0.318 29.431 29.700 0.083 0.000 0.763 382 E HN 0.350 nan 8.360 nan 0.000 0.491 383 S N -0.464 115.288 115.700 0.087 0.000 2.404 383 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 383 S C 1.871 176.538 174.600 0.111 0.000 1.040 383 S CA 0.091 58.340 58.200 0.082 0.000 0.957 383 S CB -0.271 62.958 63.200 0.048 0.000 0.826 383 S HN 0.187 nan 8.310 nan 0.000 0.491 384 L N 1.515 122.799 121.223 0.102 0.000 2.141 384 L HA 0.118 4.458 4.340 -0.000 0.000 0.209 384 L C 2.217 179.165 176.870 0.131 0.000 1.094 384 L CA 1.611 56.511 54.840 0.101 0.000 0.763 384 L CB -0.730 41.378 42.059 0.083 0.000 0.908 384 L HN 0.373 nan 8.230 nan 0.000 0.437 385 K N -0.532 119.937 120.400 0.116 0.000 2.097 385 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 385 K C 2.242 178.895 176.600 0.089 0.000 1.050 385 K CA 1.599 57.939 56.287 0.088 0.000 0.938 385 K CB -0.003 32.536 32.500 0.065 0.000 0.718 385 K HN 0.392 nan 8.250 nan 0.000 0.442 386 S N 0.493 116.254 115.700 0.101 0.000 2.377 386 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 386 S C 1.926 176.586 174.600 0.101 0.000 1.030 386 S CA 0.459 58.707 58.200 0.080 0.000 0.970 386 S CB -0.522 62.719 63.200 0.067 0.000 0.830 386 S HN 0.307 nan 8.310 nan 0.000 0.473 387 F N 2.385 122.341 119.950 0.010 0.000 2.192 387 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 387 F C 2.507 178.310 175.800 0.005 0.000 1.079 387 F CA 1.975 59.979 58.000 0.007 0.000 1.303 387 F CB -0.224 38.782 39.000 0.010 0.000 1.024 387 F HN 0.322 nan 8.300 nan 0.000 0.494 388 Q N -1.139 118.779 119.800 0.197 0.000 2.402 388 Q HA -0.047 4.293 4.340 -0.000 0.000 0.206 388 Q C 1.923 177.939 176.000 0.026 0.000 0.919 388 Q CA 0.340 56.209 55.803 0.109 0.000 0.923 388 Q CB 0.053 28.873 28.738 0.138 0.000 1.048 388 Q HN 0.533 nan 8.270 nan 0.000 0.515 389 Q N 0.302 120.113 119.800 0.018 0.000 2.311 389 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 389 Q C 1.486 177.463 176.000 -0.038 0.000 0.954 389 Q CA 0.762 56.561 55.803 -0.007 0.000 0.885 389 Q CB 0.381 29.120 28.738 0.001 0.000 0.963 389 Q HN 0.383 nan 8.270 nan 0.000 0.471 390 Q N -0.352 119.404 119.800 -0.073 0.000 2.376 390 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 390 Q C 0.631 176.549 176.000 -0.136 0.000 0.921 390 Q CA 0.340 56.076 55.803 -0.111 0.000 0.911 390 Q CB 0.535 29.182 28.738 -0.152 0.000 1.032 390 Q HN 0.283 nan 8.270 nan 0.000 0.510 391 Q N 0.672 120.384 119.800 -0.147 0.000 2.247 391 Q HA 0.003 4.343 4.340 -0.000 0.000 0.234 391 Q C 1.045 177.011 176.000 -0.056 0.000 0.899 391 Q CA -0.081 55.653 55.803 -0.114 0.000 0.951 391 Q CB 0.237 28.906 28.738 -0.115 0.000 1.057 391 Q HN 0.295 nan 8.270 nan 0.000 0.444 392 Q N 0.689 120.458 119.800 -0.051 0.000 2.488 392 Q HA -0.159 4.181 4.340 -0.000 0.000 0.211 392 Q C 1.029 177.010 176.000 -0.032 0.000 0.967 392 Q CA 0.644 56.426 55.803 -0.034 0.000 0.926 392 Q CB 0.391 29.109 28.738 -0.032 0.000 0.992 392 Q HN 0.512 nan 8.270 nan 0.000 0.506 393 Q N -0.534 119.242 119.800 -0.039 0.000 2.515 393 Q HA -0.178 4.162 4.340 -0.000 0.000 0.215 393 Q C 1.179 177.164 176.000 -0.024 0.000 0.983 393 Q CA 1.125 56.908 55.803 -0.033 0.000 0.905 393 Q CB -0.191 28.523 28.738 -0.040 0.000 0.961 393 Q HN 0.313 nan 8.270 nan 0.000 0.503 394 Q N 0.233 120.021 119.800 -0.021 0.000 2.297 394 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 394 Q C 1.286 177.279 176.000 -0.012 0.000 0.962 394 Q CA 1.316 57.111 55.803 -0.013 0.000 0.879 394 Q CB 0.273 29.006 28.738 -0.008 0.000 0.947 394 Q HN 0.626 nan 8.270 nan 0.000 0.462 395 Q N 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56.746 55.803 -0.009 0.000 0.894 398 Q CB 0.324 29.057 28.738 -0.009 0.000 0.965 398 Q HN 0.472 nan 8.270 nan 0.000 0.475 399 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 399 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 399 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 399 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 399 Q HN 0.000 nan 8.270 nan 0.000 0.481