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 2aus_1_A DATA FIRST_RESID 12 DATA SEQUENCE ADIKREVIVK DDKAETNPKW GFPPDKRPIE LHIQYGVINL DKPPGPTSHE DATA SEQUENCE VVAWIKRILN LEKAGHGGTL DPKVSGVLPV ALERATRVVQ ALLPAGKEYV DATA SEQUENCE ALMHLHGDVP EDKIRAVMKE FEGEIIQXXX XXXXXXXXXX XRKVYYIEIL DATA SEQUENCE EIDGRDVLFR VGVEAGTYIR SLIHHIGLAL GVGAHMAELR RTRSGPFKED DATA SEQUENCE ETLVTLHDLV DYYHFWKEDG IEEYIRKAIQ PMEKAVEHLP KIWIKDSAVA DATA SEQUENCE AVAHGANLTV PGIVKLNAGI KKGDLVAIMT LKDELVALGK AMMSTQEMIE DATA SEQUENCE RSKGIAVDVE KVFMPRDWYP KLW 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.435 177.584 -0.248 0.000 1.274 12 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 12 A CB 0.000 19.025 19.000 0.042 0.000 0.831 13 D N 2.043 122.228 120.400 -0.357 0.000 2.841 13 D HA 0.243 4.883 4.640 0.000 0.000 0.244 13 D C 0.403 176.487 176.300 -0.360 0.000 1.228 13 D CA 0.112 53.713 54.000 -0.664 0.000 0.872 13 D CB -1.182 39.375 40.800 -0.405 0.000 1.082 13 D HN 0.754 nan 8.370 nan 0.000 0.457 14 I N -2.991 117.425 120.570 -0.256 0.000 2.325 14 I HA 0.306 4.476 4.170 0.000 0.000 0.291 14 I C 0.111 176.156 176.117 -0.120 0.000 1.019 14 I CA -1.027 60.187 61.300 -0.144 0.000 1.302 14 I CB 0.977 38.923 38.000 -0.090 0.000 1.401 14 I HN -0.367 nan 8.210 nan 0.000 0.485 15 K N 7.161 127.510 120.400 -0.084 0.000 2.412 15 K HA 0.247 4.567 4.320 0.000 0.000 0.284 15 K C -0.148 176.444 176.600 -0.013 0.000 1.046 15 K CA 0.170 56.431 56.287 -0.043 0.000 0.999 15 K CB 0.585 33.068 32.500 -0.028 0.000 0.941 15 K HN 0.706 nan 8.250 nan 0.000 0.474 16 R N 1.801 122.310 120.500 0.015 0.000 2.410 16 R HA 0.114 4.454 4.340 0.000 0.000 0.288 16 R C 0.387 176.718 176.300 0.051 0.000 1.051 16 R CA -0.495 55.627 56.100 0.037 0.000 1.021 16 R CB 1.034 31.371 30.300 0.061 0.000 1.032 16 R HN 0.561 nan 8.270 nan 0.000 0.481 17 E N 1.944 122.169 120.200 0.042 0.000 2.373 17 E HA 0.108 4.458 4.350 0.000 0.000 0.267 17 E C -0.943 175.691 176.600 0.057 0.000 1.032 17 E CA -0.387 56.034 56.400 0.034 0.000 0.889 17 E CB 0.952 30.665 29.700 0.022 0.000 0.984 17 E HN 0.187 nan 8.360 nan 0.000 0.425 18 V N 6.282 126.213 119.914 0.027 0.000 2.394 18 V HA 0.324 4.444 4.120 0.000 0.000 0.282 18 V C 0.048 176.138 176.094 -0.007 0.000 1.031 18 V CA -0.522 61.787 62.300 0.015 0.000 0.881 18 V CB 1.163 32.917 31.823 -0.116 0.000 0.982 18 V HN 0.569 nan 8.190 nan 0.000 0.451 19 I N 5.008 125.593 120.570 0.025 0.000 2.362 19 I HA 0.393 4.563 4.170 0.000 0.000 0.289 19 I C -0.408 175.712 176.117 0.005 0.000 0.994 19 I CA -0.721 60.587 61.300 0.014 0.000 1.158 19 I CB 1.923 39.944 38.000 0.035 0.000 1.315 19 I HN 0.265 nan 8.210 nan 0.000 0.451 20 V N 7.128 127.029 119.914 -0.022 0.000 2.385 20 V HA 0.169 4.289 4.120 0.000 0.000 0.269 20 V C 1.005 177.096 176.094 -0.005 0.000 1.043 20 V CA -0.287 61.996 62.300 -0.028 0.000 0.906 20 V CB 1.286 33.076 31.823 -0.056 0.000 0.995 20 V HN 0.783 nan 8.190 nan 0.000 0.467 21 K N 2.867 123.274 120.400 0.011 0.000 2.099 21 K HA 0.035 4.356 4.320 0.000 0.000 0.203 21 K C 0.583 177.188 176.600 0.008 0.000 1.047 21 K CA 0.574 56.869 56.287 0.015 0.000 0.963 21 K CB 0.334 32.851 32.500 0.028 0.000 0.759 21 K HN 0.695 nan 8.250 nan 0.000 0.451 22 D N 1.159 121.564 120.400 0.009 0.000 2.472 22 D HA 0.027 4.667 4.640 0.000 0.000 0.234 22 D C -0.427 175.870 176.300 -0.005 0.000 1.088 22 D CA -0.143 53.861 54.000 0.006 0.000 0.882 22 D CB 1.413 42.221 40.800 0.014 0.000 1.037 22 D HN 0.057 nan 8.370 nan 0.000 0.520 23 D N 2.574 122.968 120.400 -0.010 0.000 2.348 23 D HA -0.025 4.615 4.640 0.000 0.000 0.216 23 D C 1.229 177.520 176.300 -0.015 0.000 0.970 23 D CA 0.881 54.869 54.000 -0.019 0.000 0.889 23 D CB 0.482 41.271 40.800 -0.019 0.000 0.912 23 D HN 0.351 nan 8.370 nan 0.000 0.524 24 K N -0.214 120.182 120.400 -0.005 0.000 2.334 24 K HA 0.285 4.605 4.320 0.000 0.000 0.195 24 K C 0.802 177.406 176.600 0.007 0.000 1.045 24 K CA 0.066 56.352 56.287 -0.001 0.000 1.004 24 K CB 0.437 32.938 32.500 0.002 0.000 0.837 24 K HN -0.003 nan 8.250 nan 0.000 0.510 25 A N 2.633 125.460 122.820 0.011 0.000 2.603 25 A HA -0.093 4.227 4.320 0.000 0.000 0.235 25 A C -0.125 177.476 177.584 0.028 0.000 1.035 25 A CA 0.772 52.824 52.037 0.025 0.000 0.755 25 A CB 0.099 19.117 19.000 0.029 0.000 0.954 25 A HN 0.100 nan 8.150 nan 0.000 0.511 26 E N 0.565 120.793 120.200 0.047 0.000 2.343 26 E HA 0.542 4.892 4.350 0.000 0.000 0.270 26 E C -0.741 175.915 176.600 0.094 0.000 0.895 26 E CA -0.514 55.918 56.400 0.053 0.000 0.767 26 E CB 1.991 31.715 29.700 0.041 0.000 1.248 26 E HN 0.560 nan 8.360 nan 0.000 0.440 27 T N 1.281 115.895 114.554 0.101 0.000 2.823 27 T HA 0.274 4.625 4.350 0.000 0.000 0.279 27 T C -0.470 174.306 174.700 0.128 0.000 0.998 27 T CA -0.721 61.478 62.100 0.164 0.000 0.994 27 T CB 0.586 69.563 68.868 0.182 0.000 0.960 27 T HN 0.232 nan 8.240 nan 0.000 0.448 28 N N 4.911 123.720 118.700 0.181 0.000 2.422 28 N HA 0.260 5.000 4.740 0.000 0.000 0.264 28 N C -1.426 174.030 175.510 -0.089 0.000 1.063 28 N CA -2.042 51.015 53.050 0.011 0.000 0.959 28 N CB 1.915 40.358 38.487 -0.074 0.000 1.087 28 N HN 0.436 nan 8.380 nan 0.000 0.483 29 P HA -0.176 nan 4.420 nan 0.000 0.223 29 P C 0.721 177.827 177.300 -0.324 0.000 1.144 29 P CA 1.229 64.219 63.100 -0.183 0.000 0.783 29 P CB 0.231 31.844 31.700 -0.145 0.000 0.771 30 K N -2.274 117.836 120.400 -0.484 0.000 2.283 30 K HA -0.067 4.254 4.320 0.000 0.000 0.202 30 K C 0.598 176.767 176.600 -0.719 0.000 1.048 30 K CA 0.506 56.399 56.287 -0.657 0.000 0.948 30 K CB -0.272 31.692 32.500 -0.894 0.000 0.742 30 K HN 0.094 nan 8.250 nan 0.000 0.458 31 W N 1.926 122.965 121.300 -0.435 0.000 2.478 31 W HA 0.454 5.114 4.660 0.000 0.000 0.318 31 W C 0.645 176.647 176.519 -0.862 0.000 1.062 31 W CA 0.204 57.121 57.345 -0.712 0.000 1.210 31 W CB 0.908 29.804 29.460 -0.940 0.000 1.325 31 W HN 0.481 nan 8.180 nan 0.000 0.496 32 G N 2.166 110.561 108.800 -0.676 0.000 2.645 32 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 32 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 32 G C -1.421 172.854 174.900 -1.041 0.000 1.322 32 G CA -0.502 44.192 45.100 -0.676 0.000 0.898 32 G HN 0.440 nan 8.290 nan 0.000 0.573 33 F N -0.060 119.655 119.950 -0.392 0.000 2.641 33 F HA 0.563 5.091 4.527 0.000 0.000 0.308 33 F C -2.126 173.592 175.800 -0.136 0.000 1.105 33 F CA -1.528 56.302 58.000 -0.283 0.000 0.964 33 F CB 2.450 41.226 39.000 -0.375 0.000 1.294 33 F HN 0.420 nan 8.300 nan 0.000 0.442 34 P HA 0.122 nan 4.420 nan 0.000 0.268 34 P C -2.356 175.000 177.300 0.093 0.000 1.205 34 P CA -1.135 62.020 63.100 0.091 0.000 0.771 34 P CB 0.768 32.502 31.700 0.057 0.000 0.858 35 P HA -0.239 nan 4.420 nan 0.000 0.217 35 P C 0.967 178.320 177.300 0.090 0.000 1.158 35 P CA 1.871 65.035 63.100 0.106 0.000 0.887 35 P CB -0.205 31.561 31.700 0.110 0.000 0.792 36 D N -1.998 118.434 120.400 0.053 0.000 2.328 36 D HA -0.058 4.582 4.640 0.000 0.000 0.226 36 D C 0.574 176.834 176.300 -0.067 0.000 1.066 36 D CA 0.567 54.570 54.000 0.005 0.000 0.861 36 D CB -0.254 40.545 40.800 -0.002 0.000 0.912 36 D HN 0.111 nan 8.370 nan 0.000 0.521 37 K N 0.853 121.228 120.400 -0.042 0.000 2.758 37 K HA 0.242 4.563 4.320 0.000 0.000 0.208 37 K C 0.045 176.570 176.600 -0.124 0.000 1.091 37 K CA -0.398 55.848 56.287 -0.069 0.000 1.059 37 K CB 1.107 33.603 32.500 -0.006 0.000 0.801 37 K HN 0.120 nan 8.250 nan 0.000 0.470 38 R N 1.405 121.782 120.500 -0.204 0.000 2.441 38 R HA 0.242 4.582 4.340 0.000 0.000 0.284 38 R C -2.373 173.735 176.300 -0.320 0.000 1.070 38 R CA -1.755 54.082 56.100 -0.437 0.000 1.047 38 R CB 0.086 30.211 30.300 -0.290 0.000 1.016 38 R HN -0.116 nan 8.270 nan 0.000 0.477 39 P HA -0.108 nan 4.420 nan 0.000 0.265 39 P C 0.728 177.964 177.300 -0.107 0.000 1.187 39 P CA 0.083 63.075 63.100 -0.179 0.000 0.766 39 P CB 0.409 32.029 31.700 -0.134 0.000 0.820 40 I N 3.367 123.870 120.570 -0.112 0.000 2.143 40 I HA -0.327 3.844 4.170 0.000 0.000 0.245 40 I C 1.848 177.942 176.117 -0.039 0.000 1.068 40 I CA 1.937 63.143 61.300 -0.157 0.000 1.326 40 I CB -0.473 37.298 38.000 -0.382 0.000 1.028 40 I HN 0.396 nan 8.210 nan 0.000 0.412 41 E N 0.077 120.321 120.200 0.074 0.000 2.085 41 E HA -0.220 4.130 4.350 0.000 0.000 0.194 41 E C 2.367 179.062 176.600 0.158 0.000 0.994 41 E CA 1.548 58.054 56.400 0.177 0.000 0.801 41 E CB -0.486 29.342 29.700 0.214 0.000 0.743 41 E HN 0.535 nan 8.360 nan 0.000 0.453 42 L N 0.066 121.375 121.223 0.143 0.000 2.109 42 L HA -0.175 4.166 4.340 0.000 0.000 0.207 42 L C 2.612 179.654 176.870 0.286 0.000 1.086 42 L CA 0.987 55.976 54.840 0.248 0.000 0.760 42 L CB -0.408 41.729 42.059 0.130 0.000 0.910 42 L HN 0.189 nan 8.230 nan 0.000 0.437 43 H N 0.476 119.573 119.070 0.045 0.000 2.352 43 H HA -0.190 4.366 4.556 0.000 0.000 0.299 43 H C 2.096 177.469 175.328 0.075 0.000 1.097 43 H CA 1.991 58.060 56.048 0.035 0.000 1.311 43 H CB -0.026 29.696 29.762 -0.068 0.000 1.377 43 H HN 0.225 nan 8.280 nan 0.000 0.504 44 I N -0.036 120.540 120.570 0.010 0.000 2.286 44 I HA -0.209 3.961 4.170 0.000 0.000 0.245 44 I C 2.138 178.232 176.117 -0.038 0.000 1.104 44 I CA 0.777 62.051 61.300 -0.043 0.000 1.397 44 I CB -0.263 37.773 38.000 0.060 0.000 1.072 44 I HN 0.311 nan 8.210 nan 0.000 0.417 45 Q N 0.218 120.015 119.800 -0.005 0.000 2.234 45 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 45 Q C 0.441 176.173 176.000 -0.447 0.000 0.980 45 Q CA 1.533 57.220 55.803 -0.193 0.000 0.869 45 Q CB -0.206 28.423 28.738 -0.181 0.000 0.912 45 Q HN 0.602 nan 8.270 nan 0.000 0.436 46 Y N -0.673 119.650 120.300 0.038 0.000 2.669 46 Y HA 0.485 5.035 4.550 0.000 0.000 0.302 46 Y C 0.798 176.666 175.900 -0.055 0.000 1.000 46 Y CA -0.509 57.612 58.100 0.035 0.000 1.222 46 Y CB 0.767 39.313 38.460 0.143 0.000 1.209 46 Y HN -0.110 nan 8.280 nan 0.000 0.571 47 G N -0.245 108.525 108.800 -0.050 0.000 2.537 47 G HA2 0.627 4.587 3.960 0.000 0.000 0.323 47 G HA3 0.627 4.587 3.960 0.000 0.000 0.323 47 G C -1.579 173.281 174.900 -0.067 0.000 1.207 47 G CA -0.859 44.162 45.100 -0.131 0.000 0.976 47 G HN 0.003 nan 8.290 nan 0.000 0.487 48 V N 0.281 120.175 119.914 -0.035 0.000 2.841 48 V HA 0.646 4.766 4.120 0.000 0.000 0.310 48 V C -1.003 175.101 176.094 0.016 0.000 1.090 48 V CA -0.912 61.383 62.300 -0.008 0.000 0.930 48 V CB 1.754 33.617 31.823 0.066 0.000 1.014 48 V HN 0.616 nan 8.190 nan 0.000 0.425 49 I N 5.012 125.557 120.570 -0.041 0.000 2.377 49 I HA 0.432 4.602 4.170 0.000 0.000 0.293 49 I C -0.166 175.905 176.117 -0.078 0.000 0.987 49 I CA -0.514 60.781 61.300 -0.010 0.000 1.185 49 I CB 1.694 39.688 38.000 -0.010 0.000 1.341 49 I HN 0.614 nan 8.210 nan 0.000 0.455 50 N N 6.846 125.566 118.700 0.034 0.000 2.767 50 N HA 0.248 4.989 4.740 0.000 0.000 0.238 50 N C -1.115 174.407 175.510 0.020 0.000 1.083 50 N CA -0.343 52.725 53.050 0.031 0.000 0.964 50 N CB 0.302 38.952 38.487 0.272 0.000 1.252 50 N HN 0.451 nan 8.380 nan 0.000 0.512 51 L N 1.780 122.978 121.223 -0.041 0.000 2.334 51 L HA 0.386 4.727 4.340 0.000 0.000 0.277 51 L C -0.089 176.778 176.870 -0.006 0.000 1.075 51 L CA -0.366 54.468 54.840 -0.010 0.000 0.804 51 L CB 0.955 42.999 42.059 -0.024 0.000 1.174 51 L HN 0.316 nan 8.230 nan 0.000 0.438 52 D N 4.704 125.116 120.400 0.019 0.000 2.456 52 D HA 0.090 4.730 4.640 0.000 0.000 0.219 52 D C -0.369 175.945 176.300 0.024 0.000 1.126 52 D CA -0.260 53.753 54.000 0.021 0.000 0.890 52 D CB 0.446 41.267 40.800 0.036 0.000 1.025 52 D HN 0.442 nan 8.370 nan 0.000 0.511 53 K N 4.816 125.219 120.400 0.005 0.000 2.412 53 K HA 0.189 4.509 4.320 0.000 0.000 0.281 53 K C -2.313 174.306 176.600 0.031 0.000 1.027 53 K CA -1.067 55.225 56.287 0.008 0.000 0.989 53 K CB 0.784 33.266 32.500 -0.031 0.000 0.935 53 K HN 0.257 nan 8.250 nan 0.000 0.475 54 P HA 0.244 nan 4.420 nan 0.000 0.284 54 P C -2.759 174.576 177.300 0.058 0.000 1.258 54 P CA -1.997 61.148 63.100 0.076 0.000 0.824 54 P CB 0.970 32.744 31.700 0.124 0.000 1.038 55 P HA 0.178 nan 4.420 nan 0.000 0.275 55 P C 0.637 177.968 177.300 0.051 0.000 1.228 55 P CA 0.720 63.841 63.100 0.034 0.000 0.786 55 P CB 0.729 32.446 31.700 0.027 0.000 0.927 56 G N 2.547 111.368 108.800 0.035 0.000 2.793 56 G HA2 -0.094 3.867 3.960 0.000 0.000 0.197 56 G HA3 -0.094 3.867 3.960 0.000 0.000 0.197 56 G C -2.499 172.414 174.900 0.021 0.000 2.112 56 G CA -0.243 44.886 45.100 0.049 0.000 1.556 56 G HN 0.623 nan 8.290 nan 0.000 0.534 57 P HA 0.401 nan 4.420 nan 0.000 0.274 57 P C 0.319 177.510 177.300 -0.181 0.000 1.237 57 P CA 0.958 63.966 63.100 -0.155 0.000 0.793 57 P CB 0.935 32.381 31.700 -0.424 0.000 0.977 58 T N -2.038 112.388 114.554 -0.213 0.000 2.828 58 T HA 0.135 4.485 4.350 0.000 0.000 0.290 58 T C 1.422 175.976 174.700 -0.245 0.000 1.019 58 T CA -0.339 61.660 62.100 -0.168 0.000 1.031 58 T CB -0.030 68.773 68.868 -0.108 0.000 1.001 58 T HN 0.266 nan 8.240 nan 0.000 0.531 59 S N -0.250 115.304 115.700 -0.243 0.000 2.382 59 S HA -0.118 4.353 4.470 0.000 0.000 0.228 59 S C 1.729 176.133 174.600 -0.327 0.000 1.027 59 S CA 1.395 59.368 58.200 -0.378 0.000 0.991 59 S CB -0.810 62.003 63.200 -0.645 0.000 0.823 59 S HN 0.963 nan 8.310 nan 0.000 0.469 60 H N 1.411 120.323 119.070 -0.264 0.000 2.352 60 H HA -0.026 4.530 4.556 0.000 0.000 0.299 60 H C 2.130 177.314 175.328 -0.240 0.000 1.097 60 H CA 2.120 58.083 56.048 -0.142 0.000 1.311 60 H CB -0.169 29.541 29.762 -0.087 0.000 1.377 60 H HN 0.462 nan 8.280 nan 0.000 0.504 61 E N -0.430 119.557 120.200 -0.356 0.000 2.106 61 E HA -0.130 4.220 4.350 0.000 0.000 0.192 61 E C 2.233 178.233 176.600 -0.999 0.000 0.984 61 E CA 1.177 57.177 56.400 -0.667 0.000 0.806 61 E CB 0.045 29.327 29.700 -0.697 0.000 0.750 61 E HN 0.371 nan 8.360 nan 0.000 0.458 62 V N 0.461 119.920 119.914 -0.758 0.000 2.343 62 V HA -0.236 3.884 4.120 0.000 0.000 0.247 62 V C 2.360 178.309 176.094 -0.242 0.000 1.051 62 V CA 1.376 63.379 62.300 -0.494 0.000 1.036 62 V CB -0.171 31.491 31.823 -0.267 0.000 0.654 62 V HN 0.221 nan 8.190 nan 0.000 0.451 63 V N 0.161 119.925 119.914 -0.250 0.000 2.427 63 V HA -0.223 3.897 4.120 0.000 0.000 0.248 63 V C 2.652 178.647 176.094 -0.166 0.000 1.051 63 V CA 1.837 64.046 62.300 -0.152 0.000 1.048 63 V CB -0.992 30.772 31.823 -0.099 0.000 0.666 63 V HN 0.562 nan 8.190 nan 0.000 0.456 64 A N -0.615 122.034 122.820 -0.285 0.000 1.902 64 A HA -0.210 4.110 4.320 0.000 0.000 0.217 64 A C 1.956 179.552 177.584 0.019 0.000 1.181 64 A CA 1.771 53.695 52.037 -0.188 0.000 0.623 64 A CB -0.687 18.155 19.000 -0.263 0.000 0.818 64 A HN 0.628 nan 8.150 nan 0.000 0.443 65 W N 0.048 121.277 121.300 -0.119 0.000 2.338 65 W HA -0.104 4.556 4.660 0.000 0.000 0.304 65 W C 2.119 178.569 176.519 -0.116 0.000 1.212 65 W CA 0.519 57.799 57.345 -0.108 0.000 1.264 65 W CB -1.205 28.191 29.460 -0.107 0.000 1.142 65 W HN 0.294 nan 8.180 nan 0.000 0.512 66 I N 0.311 120.957 120.570 0.125 0.000 2.226 66 I HA -0.310 3.860 4.170 0.000 0.000 0.245 66 I C 2.317 178.412 176.117 -0.035 0.000 1.100 66 I CA 1.430 62.741 61.300 0.018 0.000 1.374 66 I CB -0.541 37.456 38.000 -0.004 0.000 1.057 66 I HN -0.071 nan 8.210 nan 0.000 0.413 67 K N 0.432 120.813 120.400 -0.032 0.000 2.147 67 K HA -0.135 4.185 4.320 0.000 0.000 0.205 67 K C 2.265 178.829 176.600 -0.060 0.000 1.049 67 K CA 1.130 57.386 56.287 -0.051 0.000 0.936 67 K CB -0.082 32.390 32.500 -0.047 0.000 0.722 67 K HN 0.311 nan 8.250 nan 0.000 0.446 68 R N 0.548 121.030 120.500 -0.031 0.000 2.062 68 R HA -0.004 4.336 4.340 0.000 0.000 0.229 68 R C 2.354 178.589 176.300 -0.108 0.000 1.128 68 R CA 1.071 57.147 56.100 -0.041 0.000 0.960 68 R CB -0.314 29.989 30.300 0.006 0.000 0.855 68 R HN 0.132 nan 8.270 nan 0.000 0.432 69 I N 1.093 121.588 120.570 -0.125 0.000 2.127 69 I HA -0.294 3.876 4.170 0.000 0.000 0.241 69 I C 1.830 177.624 176.117 -0.538 0.000 1.075 69 I CA 1.489 62.658 61.300 -0.217 0.000 1.334 69 I CB -0.192 37.717 38.000 -0.153 0.000 1.040 69 I HN 0.144 nan 8.210 nan 0.000 0.405 70 L N 0.329 121.260 121.223 -0.486 0.000 2.612 70 L HA 0.107 4.447 4.340 0.000 0.000 0.230 70 L C 0.228 176.865 176.870 -0.388 0.000 1.140 70 L CA 0.107 54.532 54.840 -0.691 0.000 0.896 70 L CB -0.749 41.153 42.059 -0.262 0.000 1.065 70 L HN 0.359 nan 8.230 nan 0.000 0.447 71 N N 1.366 119.915 118.700 -0.252 0.000 2.725 71 N HA -0.168 4.573 4.740 0.000 0.000 0.251 71 N C -0.294 175.197 175.510 -0.032 0.000 1.031 71 N CA 0.501 53.499 53.050 -0.087 0.000 0.720 71 N CB -1.024 37.458 38.487 -0.008 0.000 0.930 71 N HN 0.354 nan 8.380 nan 0.000 0.543 72 L N 0.012 121.207 121.223 -0.047 0.000 2.387 72 L HA 0.263 4.603 4.340 0.000 0.000 0.266 72 L C 1.785 178.642 176.870 -0.022 0.000 1.059 72 L CA -0.401 54.425 54.840 -0.023 0.000 0.801 72 L CB 1.003 43.042 42.059 -0.033 0.000 1.223 72 L HN 0.080 nan 8.230 nan 0.000 0.456 73 E N 0.246 120.435 120.200 -0.018 0.000 2.127 73 E HA 0.088 4.438 4.350 0.000 0.000 0.191 73 E C -0.156 176.428 176.600 -0.026 0.000 0.964 73 E CA 0.666 57.055 56.400 -0.019 0.000 0.832 73 E CB 0.615 30.306 29.700 -0.015 0.000 0.790 73 E HN 0.444 nan 8.360 nan 0.000 0.465 74 K N -0.605 119.775 120.400 -0.033 0.000 2.435 74 K HA 0.735 5.055 4.320 0.000 0.000 0.251 74 K C -1.460 175.114 176.600 -0.044 0.000 0.954 74 K CA -0.719 55.545 56.287 -0.037 0.000 0.820 74 K CB 2.402 34.880 32.500 -0.037 0.000 1.292 74 K HN 0.050 nan 8.250 nan 0.000 0.436 75 A N 0.403 123.196 122.820 -0.045 0.000 2.583 75 A HA 0.797 5.117 4.320 0.000 0.000 0.292 75 A C -1.467 176.085 177.584 -0.053 0.000 1.045 75 A CA -0.397 51.611 52.037 -0.049 0.000 0.672 75 A CB 1.859 20.828 19.000 -0.051 0.000 1.283 75 A HN 0.756 nan 8.150 nan 0.000 0.419 76 G N 0.455 109.219 108.800 -0.059 0.000 2.720 76 G HA2 0.641 4.601 3.960 0.000 0.000 0.295 76 G HA3 0.641 4.601 3.960 0.000 0.000 0.295 76 G C -1.039 173.806 174.900 -0.092 0.000 1.437 76 G CA -0.331 44.710 45.100 -0.098 0.000 0.886 76 G HN 1.423 nan 8.290 nan 0.000 0.509 77 H N -0.809 118.218 119.070 -0.072 0.000 2.544 77 H HA 0.723 5.279 4.556 0.000 0.000 0.342 77 H C -0.103 175.175 175.328 -0.083 0.000 1.185 77 H CA -0.725 55.266 56.048 -0.095 0.000 1.264 77 H CB 2.248 31.956 29.762 -0.091 0.000 1.607 77 H HN 0.740 nan 8.280 nan 0.000 0.550 78 G N -0.299 108.508 108.800 0.012 0.000 2.955 78 G HA2 0.480 4.441 3.960 0.000 0.000 0.336 78 G HA3 0.480 4.441 3.960 0.000 0.000 0.336 78 G C 0.082 175.011 174.900 0.049 0.000 1.264 78 G CA -0.322 44.763 45.100 -0.024 0.000 1.096 78 G HN 1.062 nan 8.290 nan 0.000 0.486 79 G N 1.501 110.375 108.800 0.124 0.000 3.251 79 G HA2 0.002 3.963 3.960 0.000 0.000 0.680 79 G HA3 0.002 3.963 3.960 0.000 0.000 0.680 79 G C 0.018 175.011 174.900 0.155 0.000 1.129 79 G CA -0.518 44.648 45.100 0.109 0.000 0.994 79 G HN 0.757 nan 8.290 nan 0.000 0.450 80 T N 2.762 117.416 114.554 0.165 0.000 2.928 80 T HA 0.416 4.766 4.350 0.000 0.000 0.305 80 T C 1.003 175.695 174.700 -0.013 0.000 1.035 80 T CA 0.326 62.444 62.100 0.030 0.000 1.145 80 T CB 0.617 69.538 68.868 0.088 0.000 0.963 80 T HN 0.506 nan 8.240 nan 0.000 0.545 81 L N 3.396 124.570 121.223 -0.082 0.000 2.341 81 L HA 0.393 4.734 4.340 0.000 0.000 0.278 81 L C 0.251 177.091 176.870 -0.049 0.000 1.005 81 L CA -1.174 53.650 54.840 -0.027 0.000 0.818 81 L CB 1.622 43.663 42.059 -0.030 0.000 1.259 81 L HN 0.562 nan 8.230 nan 0.000 0.418 82 D N 3.496 123.887 120.400 -0.015 0.000 2.368 82 D HA 0.065 4.705 4.640 0.000 0.000 0.240 82 D C -1.506 174.774 176.300 -0.034 0.000 1.169 82 D CA -1.298 52.690 54.000 -0.020 0.000 0.906 82 D CB 0.879 41.677 40.800 -0.004 0.000 1.187 82 D HN 0.253 nan 8.370 nan 0.000 0.435 83 P HA -0.197 nan 4.420 nan 0.000 0.217 83 P C 0.840 178.128 177.300 -0.019 0.000 1.158 83 P CA 1.884 64.962 63.100 -0.038 0.000 0.887 83 P CB 0.230 31.912 31.700 -0.029 0.000 0.792 84 K N -1.266 119.128 120.400 -0.010 0.000 2.459 84 K HA 0.092 4.412 4.320 0.000 0.000 0.193 84 K C 0.231 176.830 176.600 -0.003 0.000 1.030 84 K CA 0.139 56.425 56.287 -0.002 0.000 1.026 84 K CB 0.019 32.520 32.500 0.001 0.000 0.809 84 K HN 0.066 nan 8.250 nan 0.000 0.504 85 V N 2.104 122.015 119.914 -0.005 0.000 2.607 85 V HA 0.062 4.183 4.120 0.000 0.000 0.289 85 V C 0.509 176.610 176.094 0.012 0.000 1.053 85 V CA -0.485 61.820 62.300 0.008 0.000 0.996 85 V CB 1.369 33.205 31.823 0.022 0.000 0.995 85 V HN 0.240 nan 8.190 nan 0.000 0.476 86 S N 2.832 118.544 115.700 0.021 0.000 2.759 86 S HA 1.013 5.483 4.470 0.000 0.000 0.310 86 S C 0.014 174.625 174.600 0.017 0.000 1.123 86 S CA 0.062 58.272 58.200 0.017 0.000 0.959 86 S CB 1.926 65.138 63.200 0.019 0.000 1.172 86 S HN 2.180 nan 8.310 nan 0.000 0.539 87 G N -0.723 108.081 108.800 0.007 0.000 2.422 87 G HA2 0.025 3.985 3.960 0.000 0.000 0.607 87 G HA3 0.025 3.985 3.960 0.000 0.000 0.607 87 G C -0.777 174.109 174.900 -0.023 0.000 1.270 87 G CA -0.566 44.531 45.100 -0.006 0.000 0.992 87 G HN 1.610 nan 8.290 nan 0.000 0.499 88 V N 0.300 120.191 119.914 -0.037 0.000 2.539 88 V HA 0.267 4.388 4.120 0.000 0.000 0.294 88 V C 0.618 176.664 176.094 -0.079 0.000 0.994 88 V CA 1.171 63.444 62.300 -0.044 0.000 1.169 88 V CB 0.489 32.295 31.823 -0.028 0.000 0.898 88 V HN 1.120 nan 8.190 nan 0.000 0.471 89 L N 9.503 130.667 121.223 -0.099 0.000 2.442 89 L HA 0.593 4.933 4.340 0.000 0.000 0.261 89 L C -2.591 174.156 176.870 -0.204 0.000 1.000 89 L CA -1.719 53.047 54.840 -0.123 0.000 0.882 89 L CB 1.978 43.977 42.059 -0.099 0.000 1.207 89 L HN 0.340 nan 8.230 nan 0.000 0.443 90 P HA 0.188 nan 4.420 nan 0.000 0.271 90 P C -1.148 175.970 177.300 -0.304 0.000 1.220 90 P CA 0.030 62.763 63.100 -0.612 0.000 0.768 90 P CB 1.045 32.172 31.700 -0.954 0.000 0.848 91 V N 3.580 123.346 119.914 -0.246 0.000 2.380 91 V HA 0.514 4.634 4.120 0.000 0.000 0.286 91 V C 0.267 176.293 176.094 -0.113 0.000 1.015 91 V CA -0.869 61.359 62.300 -0.121 0.000 0.834 91 V CB 1.207 32.987 31.823 -0.072 0.000 1.009 91 V HN 0.594 nan 8.190 nan 0.000 0.428 92 A N 6.553 129.313 122.820 -0.099 0.000 2.363 92 A HA 0.810 5.130 4.320 0.000 0.000 0.270 92 A C -0.383 177.167 177.584 -0.057 0.000 1.121 92 A CA -0.201 51.792 52.037 -0.072 0.000 0.800 92 A CB 0.330 19.295 19.000 -0.058 0.000 1.052 92 A HN 0.806 nan 8.150 nan 0.000 0.493 93 L N 2.100 123.289 121.223 -0.057 0.000 2.331 93 L HA 0.442 4.782 4.340 0.000 0.000 0.275 93 L C 0.831 177.654 176.870 -0.079 0.000 1.022 93 L CA -0.883 53.921 54.840 -0.060 0.000 0.812 93 L CB 0.939 42.964 42.059 -0.057 0.000 1.257 93 L HN 0.934 nan 8.230 nan 0.000 0.435 94 E N 1.204 121.358 120.200 -0.076 0.000 3.428 94 E HA -0.325 4.025 4.350 0.000 0.000 0.443 94 E C 1.387 177.914 176.600 -0.121 0.000 1.604 94 E CA 1.715 58.053 56.400 -0.103 0.000 1.328 94 E CB -0.602 29.017 29.700 -0.136 0.000 1.408 94 E HN 0.638 nan 8.360 nan 0.000 0.437 95 R N 0.700 121.052 120.500 -0.247 0.000 2.189 95 R HA 0.063 4.404 4.340 0.000 0.000 0.223 95 R C 1.969 178.280 176.300 0.019 0.000 1.092 95 R CA 1.252 57.211 56.100 -0.234 0.000 0.989 95 R CB -0.429 29.464 30.300 -0.677 0.000 0.876 95 R HN 0.443 nan 8.270 nan 0.000 0.457 96 A N 0.074 122.889 122.820 -0.009 0.000 2.275 96 A HA 0.066 4.386 4.320 0.000 0.000 0.212 96 A C 1.779 179.418 177.584 0.091 0.000 1.201 96 A CA 0.270 52.362 52.037 0.091 0.000 0.843 96 A CB -0.233 18.765 19.000 -0.003 0.000 0.873 96 A HN 0.125 nan 8.150 nan 0.000 0.492 97 T N 0.588 115.181 114.554 0.065 0.000 2.620 97 T HA -0.245 4.105 4.350 0.000 0.000 0.267 97 T C 1.827 176.573 174.700 0.077 0.000 1.044 97 T CA 2.016 64.137 62.100 0.035 0.000 1.161 97 T CB -0.278 68.593 68.868 0.004 0.000 0.862 97 T HN 0.558 nan 8.240 nan 0.000 0.438 98 R N 0.366 120.981 120.500 0.193 0.000 2.323 98 R HA 0.160 4.501 4.340 0.000 0.000 0.198 98 R C 2.130 178.619 176.300 0.315 0.000 0.988 98 R CA -0.004 56.221 56.100 0.209 0.000 1.041 98 R CB -0.305 30.086 30.300 0.151 0.000 0.926 98 R HN 0.211 nan 8.270 nan 0.000 0.476 99 V N 1.431 121.471 119.914 0.210 0.000 3.078 99 V HA -0.147 3.973 4.120 0.000 0.000 0.265 99 V C 2.088 178.184 176.094 0.004 0.000 1.122 99 V CA 1.407 63.673 62.300 -0.057 0.000 1.141 99 V CB -0.015 31.551 31.823 -0.428 0.000 0.735 99 V HN 0.263 nan 8.190 nan 0.000 0.498 100 V N -1.263 118.661 119.914 0.016 0.000 2.720 100 V HA -0.301 3.819 4.120 0.000 0.000 0.256 100 V C 2.240 178.348 176.094 0.024 0.000 1.082 100 V CA 2.258 64.557 62.300 -0.002 0.000 1.101 100 V CB -1.217 30.577 31.823 -0.049 0.000 0.693 100 V HN 0.713 nan 8.190 nan 0.000 0.479 101 Q N 1.247 121.078 119.800 0.052 0.000 2.181 101 Q HA -0.205 4.135 4.340 0.000 0.000 0.205 101 Q C 2.134 178.168 176.000 0.056 0.000 0.980 101 Q CA 2.134 57.971 55.803 0.057 0.000 0.862 101 Q CB -0.391 28.399 28.738 0.086 0.000 0.905 101 Q HN 0.755 nan 8.270 nan 0.000 0.429 102 A N 0.386 123.240 122.820 0.056 0.000 2.172 102 A HA -0.061 4.259 4.320 0.000 0.000 0.216 102 A C 1.816 179.429 177.584 0.050 0.000 1.154 102 A CA 0.707 52.771 52.037 0.044 0.000 0.701 102 A CB -0.310 18.700 19.000 0.017 0.000 0.789 102 A HN 0.457 nan 8.150 nan 0.000 0.465 103 L N -0.913 120.344 121.223 0.057 0.000 2.446 103 L HA 0.012 4.353 4.340 0.000 0.000 0.219 103 L C 2.133 179.040 176.870 0.062 0.000 1.116 103 L CA 0.091 54.972 54.840 0.068 0.000 0.844 103 L CB -0.445 41.659 42.059 0.074 0.000 0.970 103 L HN 0.345 nan 8.230 nan 0.000 0.457 104 L N 0.914 122.168 121.223 0.052 0.000 2.013 104 L HA -0.176 4.164 4.340 0.000 0.000 0.212 104 L C 0.084 176.993 176.870 0.066 0.000 1.073 104 L CA 1.644 56.516 54.840 0.052 0.000 0.753 104 L CB -2.002 40.083 42.059 0.043 0.000 0.890 104 L HN 0.304 nan 8.230 nan 0.000 0.432 105 P HA -0.024 nan 4.420 nan 0.000 0.225 105 P C 0.456 177.809 177.300 0.089 0.000 1.156 105 P CA 0.905 64.050 63.100 0.075 0.000 0.787 105 P CB 0.055 31.792 31.700 0.061 0.000 0.802 106 A N 0.491 123.365 122.820 0.089 0.000 2.332 106 A HA 0.547 4.867 4.320 0.000 0.000 0.258 106 A C 0.896 178.545 177.584 0.107 0.000 1.087 106 A CA 0.027 52.126 52.037 0.102 0.000 0.802 106 A CB -0.069 18.996 19.000 0.108 0.000 1.042 106 A HN 0.218 nan 8.150 nan 0.000 0.489 107 G N -0.175 108.684 108.800 0.098 0.000 2.532 107 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 107 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 107 G C -0.416 174.544 174.900 0.100 0.000 1.349 107 G CA -0.658 44.524 45.100 0.137 0.000 1.038 107 G HN 0.748 nan 8.290 nan 0.000 0.518 108 K N -0.831 119.629 120.400 0.101 0.000 2.482 108 K HA 0.490 4.810 4.320 0.000 0.000 0.257 108 K C -1.214 175.359 176.600 -0.046 0.000 0.969 108 K CA -0.656 55.620 56.287 -0.019 0.000 0.842 108 K CB 2.968 35.434 32.500 -0.057 0.000 1.359 108 K HN 0.545 nan 8.250 nan 0.000 0.441 109 E N 1.434 121.508 120.200 -0.210 0.000 2.314 109 E HA 0.392 4.742 4.350 0.000 0.000 0.272 109 E C -1.674 174.731 176.600 -0.325 0.000 0.884 109 E CA -0.593 55.739 56.400 -0.115 0.000 0.753 109 E CB 1.404 31.130 29.700 0.043 0.000 1.213 109 E HN 0.447 nan 8.360 nan 0.000 0.432 110 Y N 0.618 120.902 120.300 -0.027 0.000 2.581 110 Y HA 0.478 5.029 4.550 0.000 0.000 0.345 110 Y C -0.737 175.094 175.900 -0.115 0.000 1.036 110 Y CA -0.967 57.091 58.100 -0.071 0.000 1.042 110 Y CB 2.126 40.522 38.460 -0.107 0.000 1.289 110 Y HN 0.282 nan 8.280 nan 0.000 0.471 111 V N 2.283 122.215 119.914 0.030 0.000 2.409 111 V HA 0.929 5.050 4.120 0.000 0.000 0.291 111 V C -0.990 174.982 176.094 -0.204 0.000 1.020 111 V CA -0.311 61.931 62.300 -0.096 0.000 0.848 111 V CB 0.613 32.412 31.823 -0.040 0.000 0.990 111 V HN 0.883 nan 8.190 nan 0.000 0.430 112 A N 6.186 128.705 122.820 -0.501 0.000 2.413 112 A HA 0.881 5.201 4.320 0.000 0.000 0.307 112 A C -1.436 175.898 177.584 -0.417 0.000 1.087 112 A CA -0.731 50.992 52.037 -0.523 0.000 0.750 112 A CB 1.813 20.374 19.000 -0.732 0.000 1.296 112 A HN 1.192 nan 8.150 nan 0.000 0.423 113 L N 2.177 123.293 121.223 -0.179 0.000 2.294 113 L HA 0.655 4.996 4.340 0.000 0.000 0.283 113 L C -0.325 176.565 176.870 0.034 0.000 1.015 113 L CA -0.268 54.553 54.840 -0.032 0.000 0.831 113 L CB 0.932 42.977 42.059 -0.022 0.000 1.217 113 L HN 0.800 nan 8.230 nan 0.000 0.420 114 M N 4.378 124.077 119.600 0.166 0.000 2.238 114 M HA 0.347 4.827 4.480 0.000 0.000 0.350 114 M C -1.421 174.949 176.300 0.117 0.000 1.138 114 M CA -0.495 54.893 55.300 0.146 0.000 1.040 114 M CB 0.818 33.554 32.600 0.226 0.000 1.639 114 M HN 0.779 nan 8.290 nan 0.000 0.451 115 H N 5.498 124.542 119.070 -0.043 0.000 2.623 115 H HA 0.442 4.998 4.556 0.000 0.000 0.299 115 H C -1.471 173.753 175.328 -0.173 0.000 1.052 115 H CA -0.372 55.639 56.048 -0.061 0.000 1.231 115 H CB 0.570 30.324 29.762 -0.012 0.000 1.389 115 H HN 0.756 nan 8.280 nan 0.000 0.469 116 L N 4.975 125.926 121.223 -0.454 0.000 2.416 116 L HA 0.056 4.396 4.340 0.000 0.000 0.272 116 L C 0.953 177.480 176.870 -0.572 0.000 1.161 116 L CA -0.233 54.362 54.840 -0.408 0.000 0.845 116 L CB 0.606 42.542 42.059 -0.204 0.000 1.119 116 L HN 0.750 nan 8.230 nan 0.000 0.464 117 H N 2.115 121.050 119.070 -0.224 0.000 2.547 117 H HA 0.251 4.807 4.556 0.000 0.000 0.274 117 H C 0.633 175.896 175.328 -0.107 0.000 1.024 117 H CA 0.296 56.246 56.048 -0.163 0.000 1.155 117 H CB 0.437 30.158 29.762 -0.069 0.000 1.344 117 H HN 0.716 nan 8.280 nan 0.000 0.598 118 G N -0.436 108.348 108.800 -0.026 0.000 2.646 118 G HA2 0.138 4.098 3.960 0.000 0.000 0.291 118 G HA3 0.138 4.098 3.960 0.000 0.000 0.291 118 G C -1.428 173.454 174.900 -0.029 0.000 1.445 118 G CA -0.796 44.299 45.100 -0.009 0.000 0.814 118 G HN -0.055 nan 8.290 nan 0.000 0.495 119 D N 0.232 120.626 120.400 -0.011 0.000 2.348 119 D HA 0.408 5.048 4.640 0.000 0.000 0.253 119 D C -0.196 176.099 176.300 -0.008 0.000 1.161 119 D CA 0.441 54.436 54.000 -0.008 0.000 0.876 119 D CB 2.109 42.910 40.800 0.003 0.000 1.160 119 D HN 0.114 nan 8.370 nan 0.000 0.459 120 V N 4.239 124.147 119.914 -0.011 0.000 2.760 120 V HA 0.286 4.407 4.120 0.000 0.000 0.309 120 V C -2.177 173.916 176.094 -0.003 0.000 1.077 120 V CA -1.536 60.759 62.300 -0.008 0.000 0.910 120 V CB 2.347 34.161 31.823 -0.015 0.000 1.008 120 V HN 0.443 nan 8.190 nan 0.000 0.424 121 P HA 0.185 nan 4.420 nan 0.000 0.268 121 P C 0.562 177.865 177.300 0.004 0.000 1.204 121 P CA 0.064 63.166 63.100 0.003 0.000 0.768 121 P CB 1.075 32.777 31.700 0.004 0.000 0.842 122 E N 1.584 121.788 120.200 0.007 0.000 2.130 122 E HA -0.225 4.125 4.350 0.000 0.000 0.196 122 E C 1.191 177.796 176.600 0.008 0.000 0.998 122 E CA 1.500 57.906 56.400 0.009 0.000 0.806 122 E CB -0.095 29.613 29.700 0.014 0.000 0.738 122 E HN 0.570 nan 8.360 nan 0.000 0.459 123 D N 0.981 121.385 120.400 0.008 0.000 2.104 123 D HA -0.213 4.427 4.640 0.000 0.000 0.194 123 D C 1.874 178.177 176.300 0.006 0.000 0.994 123 D CA 1.161 55.165 54.000 0.007 0.000 0.830 123 D CB -0.236 40.568 40.800 0.006 0.000 0.959 123 D HN 0.141 nan 8.370 nan 0.000 0.452 124 K N 0.661 121.063 120.400 0.004 0.000 2.103 124 K HA -0.047 4.274 4.320 0.000 0.000 0.204 124 K C 2.472 179.075 176.600 0.005 0.000 1.052 124 K CA 0.300 56.589 56.287 0.004 0.000 0.945 124 K CB 0.001 32.502 32.500 0.002 0.000 0.722 124 K HN 0.048 nan 8.250 nan 0.000 0.443 125 I N 1.057 121.627 120.570 0.000 0.000 2.091 125 I HA -0.367 3.803 4.170 0.000 0.000 0.239 125 I C 2.460 178.573 176.117 -0.007 0.000 1.061 125 I CA 1.620 62.914 61.300 -0.010 0.000 1.317 125 I CB -0.334 37.657 38.000 -0.016 0.000 1.031 125 I HN 0.193 nan 8.210 nan 0.000 0.401 126 R N 0.693 121.193 120.500 0.000 0.000 2.091 126 R HA -0.169 4.171 4.340 0.000 0.000 0.238 126 R C 2.455 178.764 176.300 0.015 0.000 1.136 126 R CA 1.590 57.694 56.100 0.008 0.000 0.959 126 R CB -0.597 29.712 30.300 0.015 0.000 0.856 126 R HN 0.427 nan 8.270 nan 0.000 0.437 127 A N 0.687 123.514 122.820 0.012 0.000 1.877 127 A HA -0.128 4.192 4.320 0.000 0.000 0.216 127 A C 2.382 179.973 177.584 0.012 0.000 1.186 127 A CA 1.627 53.669 52.037 0.009 0.000 0.620 127 A CB -0.552 18.449 19.000 0.002 0.000 0.822 127 A HN 0.132 nan 8.150 nan 0.000 0.443 128 V N 0.183 120.114 119.914 0.028 0.000 2.358 128 V HA -0.265 3.855 4.120 0.000 0.000 0.246 128 V C 2.679 178.880 176.094 0.179 0.000 1.047 128 V CA 1.811 64.151 62.300 0.067 0.000 1.035 128 V CB -0.769 31.117 31.823 0.105 0.000 0.658 128 V HN 0.492 nan 8.190 nan 0.000 0.452 129 M N 0.261 119.937 119.600 0.126 0.000 2.073 129 M HA -0.222 4.258 4.480 0.000 0.000 0.258 129 M C 2.295 178.689 176.300 0.156 0.000 1.070 129 M CA 2.022 57.390 55.300 0.114 0.000 1.103 129 M CB -1.174 31.387 32.600 -0.065 0.000 1.321 129 M HN 0.291 nan 8.290 nan 0.000 0.405 130 K N 1.080 121.529 120.400 0.081 0.000 2.074 130 K HA -0.172 4.148 4.320 0.000 0.000 0.209 130 K C 1.601 178.226 176.600 0.043 0.000 1.048 130 K CA 1.670 57.997 56.287 0.066 0.000 0.926 130 K CB -0.304 32.219 32.500 0.040 0.000 0.713 130 K HN 0.436 nan 8.250 nan 0.000 0.444 131 E N -1.231 118.960 120.200 -0.016 0.000 2.409 131 E HA -0.120 4.231 4.350 0.000 0.000 0.198 131 E C 1.144 177.613 176.600 -0.219 0.000 1.024 131 E CA 0.446 56.764 56.400 -0.136 0.000 0.861 131 E CB -0.102 29.459 29.700 -0.233 0.000 0.788 131 E HN 0.315 nan 8.360 nan 0.000 0.521 132 F N 1.651 121.589 119.950 -0.020 0.000 2.780 132 F HA 0.056 4.583 4.527 0.000 0.000 0.299 132 F C 0.944 176.739 175.800 -0.009 0.000 1.146 132 F CA 0.278 58.268 58.000 -0.017 0.000 1.428 132 F CB 0.182 39.167 39.000 -0.026 0.000 1.115 132 F HN -0.156 nan 8.300 nan 0.000 0.583 133 E N -0.254 120.025 120.200 0.132 0.000 2.404 133 E HA 0.387 4.737 4.350 0.000 0.000 0.261 133 E C 1.013 177.641 176.600 0.047 0.000 1.074 133 E CA 0.576 57.034 56.400 0.095 0.000 0.917 133 E CB 0.498 30.261 29.700 0.105 0.000 0.965 133 E HN 0.264 nan 8.360 nan 0.000 0.433 134 G N 1.900 110.713 108.800 0.021 0.000 3.050 134 G HA2 -0.182 3.779 3.960 0.000 0.000 0.234 134 G HA3 -0.182 3.779 3.960 0.000 0.000 0.234 134 G C -0.659 174.219 174.900 -0.037 0.000 1.521 134 G CA -0.523 44.575 45.100 -0.005 0.000 1.090 134 G HN 0.480 nan 8.290 nan 0.000 0.556 135 E N 0.332 120.521 120.200 -0.018 0.000 2.235 135 E HA 0.837 5.187 4.350 0.000 0.000 0.265 135 E C -0.319 176.292 176.600 0.018 0.000 0.940 135 E CA -0.467 55.923 56.400 -0.016 0.000 0.819 135 E CB 2.087 31.779 29.700 -0.013 0.000 1.206 135 E HN 0.589 nan 8.360 nan 0.000 0.409 136 I N 1.728 122.316 120.570 0.031 0.000 2.787 136 I HA 0.252 4.422 4.170 0.000 0.000 0.294 136 I C -1.052 175.107 176.117 0.070 0.000 1.365 136 I CA -0.750 60.596 61.300 0.076 0.000 1.029 136 I CB 1.949 40.032 38.000 0.139 0.000 1.313 136 I HN 0.219 nan 8.210 nan 0.000 0.431 137 I N 4.623 125.235 120.570 0.070 0.000 2.460 137 I HA 0.508 4.678 4.170 0.000 0.000 0.298 137 I C -0.204 175.998 176.117 0.142 0.000 0.989 137 I CA -0.236 61.108 61.300 0.074 0.000 1.173 137 I CB 1.472 39.491 38.000 0.032 0.000 1.338 137 I HN 0.694 nan 8.210 nan 0.000 0.456 154 K N 0.680 121.001 120.400 -0.131 0.000 2.110 154 K HA 0.624 4.944 4.320 0.000 0.000 0.263 154 K C -0.286 176.093 176.600 -0.369 0.000 0.975 154 K CA -0.880 55.263 56.287 -0.240 0.000 0.895 154 K CB 1.909 34.215 32.500 -0.323 0.000 1.060 154 K HN 0.134 nan 8.250 nan 0.000 0.448 155 V N 4.097 123.852 119.914 -0.265 0.000 2.293 155 V HA 0.071 4.191 4.120 0.000 0.000 0.275 155 V C 0.093 176.075 176.094 -0.187 0.000 1.021 155 V CA -0.636 61.545 62.300 -0.199 0.000 0.815 155 V CB -0.178 31.632 31.823 -0.022 0.000 1.025 155 V HN 0.736 nan 8.190 nan 0.000 0.448 156 Y N 4.562 124.857 120.300 -0.008 0.000 2.145 156 Y HA -0.065 4.486 4.550 0.000 0.000 0.286 156 Y C 0.821 176.828 175.900 0.178 0.000 1.145 156 Y CA 1.329 59.474 58.100 0.075 0.000 1.148 156 Y CB -0.247 38.279 38.460 0.109 0.000 0.981 156 Y HN 0.729 nan 8.280 nan 0.000 0.507 157 Y N -3.540 116.907 120.300 0.244 0.000 2.604 157 Y HA 0.666 5.216 4.550 0.000 0.000 0.331 157 Y C -1.613 174.395 175.900 0.182 0.000 1.158 157 Y CA -2.596 55.612 58.100 0.180 0.000 1.056 157 Y CB 0.837 39.394 38.460 0.161 0.000 1.330 157 Y HN -0.210 nan 8.280 nan 0.000 0.457 158 I N 2.411 123.183 120.570 0.336 0.000 2.500 158 I HA 0.311 4.481 4.170 0.000 0.000 0.286 158 I C -1.181 175.110 176.117 0.290 0.000 1.063 158 I CA -0.560 60.912 61.300 0.286 0.000 1.062 158 I CB 2.099 40.196 38.000 0.163 0.000 1.223 158 I HN 0.773 nan 8.210 nan 0.000 0.435 159 E N 7.314 127.716 120.200 0.337 0.000 2.155 159 E HA 0.373 4.723 4.350 0.000 0.000 0.264 159 E C -0.896 175.851 176.600 0.244 0.000 0.886 159 E CA -0.802 55.745 56.400 0.245 0.000 0.752 159 E CB 1.454 31.285 29.700 0.220 0.000 1.133 159 E HN 0.387 nan 8.360 nan 0.000 0.414 160 I N 6.280 126.955 120.570 0.176 0.000 2.533 160 I HA -0.017 4.153 4.170 0.000 0.000 0.284 160 I C 1.190 177.394 176.117 0.144 0.000 1.109 160 I CA 0.444 61.847 61.300 0.172 0.000 1.412 160 I CB 0.803 38.862 38.000 0.097 0.000 1.396 160 I HN 0.800 nan 8.210 nan 0.000 0.543 161 L N 5.093 126.409 121.223 0.154 0.000 2.269 161 L HA 0.201 4.542 4.340 0.000 0.000 0.200 161 L C 0.405 177.327 176.870 0.086 0.000 1.069 161 L CA 0.585 55.489 54.840 0.107 0.000 0.804 161 L CB 0.111 42.228 42.059 0.096 0.000 0.987 161 L HN 0.584 nan 8.230 nan 0.000 0.468 162 E N 0.103 120.360 120.200 0.095 0.000 2.343 162 E HA 0.485 4.835 4.350 0.000 0.000 0.278 162 E C -1.236 175.412 176.600 0.080 0.000 0.910 162 E CA -0.347 56.098 56.400 0.074 0.000 0.757 162 E CB 3.040 32.777 29.700 0.062 0.000 1.218 162 E HN 0.011 nan 8.360 nan 0.000 0.435 163 I N 2.124 122.732 120.570 0.062 0.000 2.466 163 I HA 0.198 4.368 4.170 0.000 0.000 0.279 163 I C -1.080 175.065 176.117 0.048 0.000 1.033 163 I CA -0.527 60.806 61.300 0.055 0.000 1.123 163 I CB 1.285 39.310 38.000 0.042 0.000 1.237 163 I HN 0.449 nan 8.210 nan 0.000 0.460 164 D N 5.744 126.176 120.400 0.053 0.000 2.464 164 D HA 0.547 5.187 4.640 0.000 0.000 0.243 164 D C 0.760 177.092 176.300 0.054 0.000 1.104 164 D CA 0.496 54.525 54.000 0.049 0.000 0.883 164 D CB 0.960 41.789 40.800 0.048 0.000 1.050 164 D HN 0.735 nan 8.370 nan 0.000 0.524 165 G N 4.328 113.154 108.800 0.043 0.000 2.565 165 G HA2 -0.389 3.571 3.960 0.000 0.000 0.295 165 G HA3 -0.389 3.571 3.960 0.000 0.000 0.295 165 G C 1.006 175.929 174.900 0.040 0.000 1.165 165 G CA 0.249 45.375 45.100 0.043 0.000 0.977 165 G HN 0.564 nan 8.290 nan 0.000 0.546 166 R N 1.357 121.890 120.500 0.056 0.000 2.310 166 R HA 0.167 4.507 4.340 0.000 0.000 0.202 166 R C -0.330 176.010 176.300 0.067 0.000 0.933 166 R CA 0.369 56.475 56.100 0.010 0.000 1.054 166 R CB 0.135 30.401 30.300 -0.056 0.000 0.985 166 R HN 0.394 nan 8.270 nan 0.000 0.489 167 D N 0.926 121.401 120.400 0.125 0.000 2.274 167 D HA 0.183 4.824 4.640 0.000 0.000 0.239 167 D C -0.741 175.620 176.300 0.101 0.000 1.104 167 D CA -0.085 54.001 54.000 0.142 0.000 0.840 167 D CB 2.483 43.362 40.800 0.130 0.000 1.100 167 D HN -0.220 nan 8.370 nan 0.000 0.477 168 V N 3.662 123.647 119.914 0.119 0.000 2.407 168 V HA 0.232 4.352 4.120 0.000 0.000 0.291 168 V C -0.260 175.982 176.094 0.247 0.000 1.018 168 V CA -0.853 61.536 62.300 0.147 0.000 0.842 168 V CB 1.799 33.684 31.823 0.102 0.000 0.996 168 V HN 0.318 nan 8.190 nan 0.000 0.426 169 L N 7.780 129.126 121.223 0.204 0.000 2.272 169 L HA 0.793 5.133 4.340 0.000 0.000 0.289 169 L C -0.700 176.327 176.870 0.261 0.000 1.032 169 L CA 0.089 55.029 54.840 0.165 0.000 0.810 169 L CB 0.652 42.760 42.059 0.082 0.000 1.205 169 L HN 0.602 nan 8.230 nan 0.000 0.422 170 F N 2.612 122.585 119.950 0.037 0.000 2.626 170 F HA 0.737 5.265 4.527 0.000 0.000 0.311 170 F C -0.783 175.062 175.800 0.076 0.000 1.088 170 F CA -1.236 56.797 58.000 0.055 0.000 0.949 170 F CB 1.313 40.340 39.000 0.046 0.000 1.322 170 F HN 0.452 nan 8.300 nan 0.000 0.461 171 R N 1.917 122.541 120.500 0.207 0.000 2.460 171 R HA 0.811 5.151 4.340 0.000 0.000 0.303 171 R C -2.171 174.295 176.300 0.278 0.000 0.968 171 R CA -0.869 55.322 56.100 0.151 0.000 0.889 171 R CB 1.947 32.366 30.300 0.197 0.000 1.123 171 R HN 0.881 nan 8.270 nan 0.000 0.455 172 V N 3.668 123.682 119.914 0.166 0.000 2.733 172 V HA 0.754 4.874 4.120 0.000 0.000 0.306 172 V C -0.795 175.213 176.094 -0.143 0.000 1.084 172 V CA -0.333 62.018 62.300 0.084 0.000 0.905 172 V CB 1.914 33.873 31.823 0.227 0.000 1.010 172 V HN 0.924 nan 8.190 nan 0.000 0.424 173 G N 4.999 113.362 108.800 -0.728 0.000 2.343 173 G HA2 0.684 4.644 3.960 0.000 0.000 0.319 173 G HA3 0.684 4.644 3.960 0.000 0.000 0.319 173 G C -0.724 174.089 174.900 -0.145 0.000 1.126 173 G CA 0.050 44.757 45.100 -0.655 0.000 0.889 173 G HN 1.579 nan 8.290 nan 0.000 0.457 174 V N -0.250 119.737 119.914 0.122 0.000 3.182 174 V HA 0.757 4.877 4.120 0.000 0.000 0.308 174 V C -0.307 175.933 176.094 0.244 0.000 1.240 174 V CA -1.300 61.065 62.300 0.107 0.000 1.063 174 V CB 1.649 33.510 31.823 0.062 0.000 1.076 174 V HN 0.876 nan 8.190 nan 0.000 0.446 175 E N 1.639 121.880 120.200 0.069 0.000 2.343 175 E HA 0.625 4.975 4.350 0.000 0.000 0.269 175 E C 0.370 177.031 176.600 0.101 0.000 1.047 175 E CA -0.119 56.374 56.400 0.154 0.000 0.874 175 E CB 1.591 31.302 29.700 0.019 0.000 1.033 175 E HN 1.406 nan 8.360 nan 0.000 0.409 176 A N 2.558 125.441 122.820 0.105 0.000 2.555 176 A HA 0.339 4.660 4.320 0.000 0.000 0.233 176 A C 1.281 178.861 177.584 -0.007 0.000 1.060 176 A CA 0.726 52.796 52.037 0.055 0.000 0.759 176 A CB -0.673 18.360 19.000 0.054 0.000 0.995 176 A HN 1.277 nan 8.150 nan 0.000 0.506 177 G N 0.963 109.715 108.800 -0.080 0.000 2.205 177 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 177 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 177 G C 0.472 175.153 174.900 -0.365 0.000 0.980 177 G CA 0.693 45.661 45.100 -0.220 0.000 0.632 177 G HN 1.344 nan 8.290 nan 0.000 0.533 178 T N 1.329 115.768 114.554 -0.192 0.000 2.799 178 T HA 0.405 4.755 4.350 0.000 0.000 0.296 178 T C -0.081 174.465 174.700 -0.257 0.000 0.947 178 T CA 0.186 62.202 62.100 -0.140 0.000 1.141 178 T CB 0.433 69.279 68.868 -0.036 0.000 0.891 178 T HN 0.220 nan 8.240 nan 0.000 0.533 179 Y N 3.809 124.078 120.300 -0.053 0.000 2.504 179 Y HA 0.181 4.731 4.550 0.000 0.000 0.351 179 Y C 1.424 177.234 175.900 -0.150 0.000 0.988 179 Y CA -1.058 56.981 58.100 -0.102 0.000 1.239 179 Y CB 0.063 38.478 38.460 -0.076 0.000 1.128 179 Y HN 0.539 nan 8.280 nan 0.000 0.525 180 I N 1.975 122.448 120.570 -0.161 0.000 2.394 180 I HA -0.242 3.928 4.170 0.000 0.000 0.251 180 I C 2.442 178.493 176.117 -0.110 0.000 1.136 180 I CA 1.208 62.387 61.300 -0.201 0.000 1.425 180 I CB -0.664 37.066 38.000 -0.450 0.000 1.079 180 I HN 0.675 nan 8.210 nan 0.000 0.425 181 R N 0.638 121.087 120.500 -0.086 0.000 2.073 181 R HA -0.184 4.156 4.340 0.000 0.000 0.234 181 R C 2.573 178.824 176.300 -0.082 0.000 1.134 181 R CA 1.978 58.033 56.100 -0.075 0.000 0.952 181 R CB -0.154 30.109 30.300 -0.061 0.000 0.850 181 R HN 0.258 nan 8.270 nan 0.000 0.433 182 S N 0.531 116.174 115.700 -0.096 0.000 2.356 182 S HA -0.155 4.315 4.470 0.000 0.000 0.223 182 S C 1.963 176.387 174.600 -0.294 0.000 1.032 182 S CA 1.329 59.398 58.200 -0.218 0.000 1.005 182 S CB -0.348 62.773 63.200 -0.132 0.000 0.867 182 S HN 0.387 nan 8.310 nan 0.000 0.449 183 L N 1.495 122.644 121.223 -0.123 0.000 2.079 183 L HA 0.044 4.384 4.340 0.000 0.000 0.210 183 L C 2.018 178.763 176.870 -0.209 0.000 1.081 183 L CA 1.793 56.567 54.840 -0.110 0.000 0.752 183 L CB -0.614 41.416 42.059 -0.049 0.000 0.896 183 L HN 0.457 nan 8.230 nan 0.000 0.433 184 I N -1.200 119.297 120.570 -0.122 0.000 2.353 184 I HA -0.254 3.916 4.170 0.000 0.000 0.248 184 I C 2.536 178.583 176.117 -0.116 0.000 1.119 184 I CA 1.120 62.355 61.300 -0.107 0.000 1.417 184 I CB -0.576 37.423 38.000 -0.002 0.000 1.078 184 I HN 0.469 nan 8.210 nan 0.000 0.421 185 H N 0.645 119.603 119.070 -0.186 0.000 2.353 185 H HA -0.199 4.357 4.556 0.000 0.000 0.300 185 H C 2.164 177.439 175.328 -0.089 0.000 1.090 185 H CA 1.810 57.773 56.048 -0.142 0.000 1.327 185 H CB 0.067 29.711 29.762 -0.196 0.000 1.383 185 H HN 0.365 nan 8.280 nan 0.000 0.508 186 H N 0.456 119.484 119.070 -0.070 0.000 2.387 186 H HA -0.067 4.489 4.556 0.000 0.000 0.299 186 H C 2.695 177.922 175.328 -0.168 0.000 1.090 186 H CA 1.124 57.128 56.048 -0.073 0.000 1.332 186 H CB -0.214 29.570 29.762 0.036 0.000 1.386 186 H HN 0.413 nan 8.280 nan 0.000 0.516 187 I N 0.087 120.427 120.570 -0.383 0.000 2.361 187 I HA -0.146 4.024 4.170 0.000 0.000 0.251 187 I C 2.621 178.667 176.117 -0.118 0.000 1.133 187 I CA 1.087 62.121 61.300 -0.443 0.000 1.413 187 I CB -0.350 37.285 38.000 -0.609 0.000 1.073 187 I HN 0.229 nan 8.210 nan 0.000 0.424 188 G N 0.995 109.707 108.800 -0.147 0.000 2.403 188 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 188 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 188 G C 1.678 176.530 174.900 -0.079 0.000 1.154 188 G CA 0.293 45.325 45.100 -0.113 0.000 0.784 188 G HN 0.233 nan 8.290 nan 0.000 0.538 189 L N 0.738 121.905 121.223 -0.094 0.000 1.988 189 L HA -0.024 4.316 4.340 0.000 0.000 0.207 189 L C 3.401 180.293 176.870 0.037 0.000 1.071 189 L CA 1.080 55.900 54.840 -0.034 0.000 0.744 189 L CB -0.640 41.420 42.059 0.001 0.000 0.893 189 L HN 0.270 nan 8.230 nan 0.000 0.433 190 A N -0.028 122.863 122.820 0.119 0.000 2.042 190 A HA -0.186 4.134 4.320 0.000 0.000 0.222 190 A C 2.148 179.778 177.584 0.077 0.000 1.167 190 A CA 1.664 53.783 52.037 0.138 0.000 0.649 190 A CB -0.694 18.500 19.000 0.324 0.000 0.809 190 A HN 0.449 nan 8.150 nan 0.000 0.457 191 L N -2.101 119.155 121.223 0.056 0.000 2.607 191 L HA 0.213 4.553 4.340 0.000 0.000 0.228 191 L C 2.034 178.909 176.870 0.009 0.000 1.123 191 L CA 0.450 55.305 54.840 0.024 0.000 0.890 191 L CB -0.155 41.907 42.059 0.005 0.000 1.103 191 L HN 0.574 nan 8.230 nan 0.000 0.468 192 G N 0.747 109.552 108.800 0.008 0.000 2.674 192 G HA2 -0.434 3.526 3.960 0.000 0.000 0.236 192 G HA3 -0.434 3.526 3.960 0.000 0.000 0.236 192 G C 1.174 176.075 174.900 0.002 0.000 1.178 192 G CA 1.110 46.211 45.100 0.003 0.000 0.721 192 G HN 0.268 nan 8.290 nan 0.000 0.515 193 V N -0.873 119.043 119.914 0.003 0.000 2.594 193 V HA 0.399 4.519 4.120 0.000 0.000 0.253 193 V C 1.782 177.901 176.094 0.042 0.000 1.069 193 V CA 1.521 63.829 62.300 0.013 0.000 1.082 193 V CB -1.264 30.558 31.823 -0.001 0.000 0.680 193 V HN 2.560 nan 8.190 nan 0.000 0.469 194 G N -0.767 108.047 108.800 0.022 0.000 2.785 194 G HA2 0.469 4.430 3.960 0.000 0.000 0.686 194 G HA3 0.469 4.430 3.960 0.000 0.000 0.686 194 G C -0.597 174.340 174.900 0.063 0.000 1.155 194 G CA -0.260 44.881 45.100 0.067 0.000 0.760 194 G HN 1.814 nan 8.290 nan 0.000 0.624 195 A N 1.375 124.209 122.820 0.023 0.000 2.454 195 A HA 0.920 5.240 4.320 0.000 0.000 0.302 195 A C -0.684 176.912 177.584 0.020 0.000 1.079 195 A CA -0.107 51.872 52.037 -0.097 0.000 0.731 195 A CB 2.064 21.001 19.000 -0.105 0.000 1.299 195 A HN 2.230 nan 8.150 nan 0.000 0.413 196 H N 0.995 119.945 119.070 -0.200 0.000 2.600 196 H HA 0.596 5.153 4.556 0.000 0.000 0.357 196 H C -0.790 174.546 175.328 0.014 0.000 1.106 196 H CA -0.628 55.406 56.048 -0.022 0.000 1.193 196 H CB 1.360 31.124 29.762 0.003 0.000 1.594 196 H HN 0.676 nan 8.280 nan 0.000 0.526 197 M N 5.334 124.611 119.600 -0.537 0.000 2.201 197 M HA 0.357 4.837 4.480 0.000 0.000 0.345 197 M C 0.131 176.081 176.300 -0.583 0.000 1.352 197 M CA -0.184 54.879 55.300 -0.396 0.000 1.218 197 M CB 0.432 32.893 32.600 -0.232 0.000 1.512 197 M HN 0.852 nan 8.290 nan 0.000 0.447 198 A N 4.706 127.333 122.820 -0.322 0.000 1.930 198 A HA -0.043 4.277 4.320 0.000 0.000 0.217 198 A C 0.468 177.990 177.584 -0.103 0.000 1.175 198 A CA 1.541 53.485 52.037 -0.156 0.000 0.627 198 A CB -0.068 18.918 19.000 -0.024 0.000 0.815 198 A HN 0.855 nan 8.150 nan 0.000 0.443 199 E N -2.396 117.742 120.200 -0.104 0.000 2.388 199 E HA 0.591 4.941 4.350 0.000 0.000 0.280 199 E C -1.702 174.842 176.600 -0.093 0.000 1.019 199 E CA -0.886 55.468 56.400 -0.077 0.000 0.806 199 E CB 0.735 30.410 29.700 -0.043 0.000 1.246 199 E HN 0.167 nan 8.360 nan 0.000 0.443 200 L N 1.218 122.399 121.223 -0.069 0.000 2.422 200 L HA 0.654 4.994 4.340 0.000 0.000 0.264 200 L C -1.496 175.382 176.870 0.014 0.000 0.984 200 L CA -0.344 54.461 54.840 -0.059 0.000 0.819 200 L CB 2.158 44.160 42.059 -0.095 0.000 1.330 200 L HN 0.744 nan 8.230 nan 0.000 0.410 201 R N 3.692 124.226 120.500 0.057 0.000 2.574 201 R HA 0.508 4.849 4.340 0.000 0.000 0.288 201 R C -1.257 175.111 176.300 0.113 0.000 1.004 201 R CA -0.781 55.360 56.100 0.070 0.000 0.895 201 R CB 1.504 31.816 30.300 0.020 0.000 1.191 201 R HN 0.795 nan 8.270 nan 0.000 0.444 202 R N 2.363 122.892 120.500 0.049 0.000 2.265 202 R HA 0.148 4.488 4.340 0.000 0.000 0.314 202 R C 0.159 176.367 176.300 -0.154 0.000 1.053 202 R CA 0.265 56.230 56.100 -0.225 0.000 0.931 202 R CB 0.997 31.089 30.300 -0.347 0.000 1.024 202 R HN 0.848 nan 8.270 nan 0.000 0.457 203 T N 0.975 115.430 114.554 -0.165 0.000 3.001 203 T HA 0.290 4.641 4.350 0.000 0.000 0.251 203 T C 0.586 175.255 174.700 -0.051 0.000 1.040 203 T CA -0.138 61.923 62.100 -0.065 0.000 0.985 203 T CB 0.337 69.195 68.868 -0.018 0.000 1.011 203 T HN 0.523 nan 8.240 nan 0.000 0.509 204 R N 0.159 120.594 120.500 -0.109 0.000 2.604 204 R HA 0.597 4.938 4.340 0.000 0.000 0.270 204 R C -1.721 174.530 176.300 -0.081 0.000 1.052 204 R CA -0.410 55.665 56.100 -0.042 0.000 0.902 204 R CB 2.222 32.530 30.300 0.012 0.000 1.233 204 R HN 0.085 nan 8.270 nan 0.000 0.455 205 S N 1.446 117.157 115.700 0.018 0.000 2.496 205 S HA 0.501 4.971 4.470 0.000 0.000 0.221 205 S C 0.328 175.008 174.600 0.133 0.000 1.260 205 S CA 0.448 58.670 58.200 0.037 0.000 1.181 205 S CB 0.698 63.907 63.200 0.015 0.000 1.136 205 S HN 0.998 nan 8.310 nan 0.000 0.467 206 G N 6.259 115.109 108.800 0.083 0.000 2.583 206 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 206 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 206 G C -1.617 173.208 174.900 -0.125 0.000 1.203 206 G CA 0.251 45.377 45.100 0.044 0.000 0.987 206 G HN 0.531 nan 8.290 nan 0.000 0.554 207 P HA 0.132 nan 4.420 nan 0.000 0.233 207 P C 0.373 177.368 177.300 -0.507 0.000 1.167 207 P CA 0.676 63.311 63.100 -0.776 0.000 0.770 207 P CB -0.052 31.056 31.700 -0.987 0.000 0.837 208 F N 2.395 122.263 119.950 -0.136 0.000 2.420 208 F HA 0.276 4.803 4.527 0.000 0.000 0.352 208 F C 1.460 177.229 175.800 -0.051 0.000 1.108 208 F CA -0.092 57.863 58.000 -0.076 0.000 1.162 208 F CB 0.756 39.718 39.000 -0.064 0.000 1.118 208 F HN -0.110 nan 8.300 nan 0.000 0.510 209 K N 0.826 121.290 120.400 0.106 0.000 2.318 209 K HA 0.481 4.801 4.320 0.000 0.000 0.265 209 K C -1.138 175.501 176.600 0.066 0.000 1.055 209 K CA -1.136 55.191 56.287 0.067 0.000 0.896 209 K CB 1.213 33.737 32.500 0.039 0.000 1.479 209 K HN 0.368 nan 8.250 nan 0.000 0.449 210 E N 1.916 122.144 120.200 0.047 0.000 1.802 210 E HA 0.035 4.385 4.350 0.000 0.000 0.265 210 E C -1.058 175.568 176.600 0.044 0.000 1.168 210 E CA -0.055 56.372 56.400 0.045 0.000 1.033 210 E CB 0.124 29.844 29.700 0.033 0.000 1.095 210 E HN 0.465 nan 8.360 nan 0.000 0.436 211 D N 0.230 120.661 120.400 0.051 0.000 2.808 211 D HA -0.024 4.616 4.640 0.000 0.000 0.249 211 D C 1.092 177.426 176.300 0.056 0.000 1.151 211 D CA -0.609 53.418 54.000 0.045 0.000 1.089 211 D CB -0.055 40.766 40.800 0.035 0.000 1.295 211 D HN 0.046 nan 8.370 nan 0.000 0.631 212 E N -0.188 120.045 120.200 0.054 0.000 2.338 212 E HA -0.151 4.199 4.350 0.000 0.000 0.197 212 E C 1.324 177.976 176.600 0.087 0.000 1.007 212 E CA 1.695 58.135 56.400 0.066 0.000 0.849 212 E CB -1.062 28.671 29.700 0.055 0.000 0.774 212 E HN 0.578 nan 8.360 nan 0.000 0.506 213 T N -1.260 113.347 114.554 0.088 0.000 3.100 213 T HA 0.131 4.482 4.350 0.000 0.000 0.253 213 T C 0.827 175.605 174.700 0.129 0.000 1.118 213 T CA -0.437 61.731 62.100 0.114 0.000 1.058 213 T CB -0.252 68.685 68.868 0.116 0.000 0.953 213 T HN 0.064 nan 8.240 nan 0.000 0.515 214 L N 4.029 125.319 121.223 0.111 0.000 2.418 214 L HA 0.497 4.837 4.340 0.000 0.000 0.274 214 L C -0.199 176.731 176.870 0.100 0.000 1.135 214 L CA -0.343 54.556 54.840 0.099 0.000 0.870 214 L CB 0.573 42.679 42.059 0.077 0.000 1.154 214 L HN 0.307 nan 8.230 nan 0.000 0.462 215 V N 1.470 121.441 119.914 0.094 0.000 3.001 215 V HA 0.868 4.988 4.120 0.000 0.000 0.314 215 V C 0.031 176.160 176.094 0.057 0.000 1.099 215 V CA -0.132 62.224 62.300 0.092 0.000 0.989 215 V CB 1.594 33.494 31.823 0.128 0.000 1.040 215 V HN 0.848 nan 8.190 nan 0.000 0.434 216 T N -0.143 114.436 114.554 0.042 0.000 2.936 216 T HA 0.584 4.934 4.350 0.000 0.000 0.282 216 T C 1.005 175.714 174.700 0.016 0.000 1.003 216 T CA -0.612 61.522 62.100 0.057 0.000 1.005 216 T CB 1.428 70.363 68.868 0.112 0.000 1.097 216 T HN 0.616 nan 8.240 nan 0.000 0.532 217 L N 0.069 121.295 121.223 0.005 0.000 2.083 217 L HA -0.095 4.245 4.340 0.000 0.000 0.209 217 L C 2.672 179.426 176.870 -0.194 0.000 1.083 217 L CA 1.530 56.312 54.840 -0.098 0.000 0.752 217 L CB -0.825 41.150 42.059 -0.140 0.000 0.899 217 L HN 0.789 nan 8.230 nan 0.000 0.433 218 H N -0.573 118.420 119.070 -0.129 0.000 2.321 218 H HA -0.156 4.400 4.556 0.000 0.000 0.300 218 H C 1.990 177.148 175.328 -0.282 0.000 1.087 218 H CA 1.561 57.502 56.048 -0.179 0.000 1.319 218 H CB -0.197 29.476 29.762 -0.148 0.000 1.379 218 H HN 0.277 nan 8.280 nan 0.000 0.501 219 D N 0.307 120.583 120.400 -0.207 0.000 2.104 219 D HA -0.136 4.504 4.640 0.000 0.000 0.194 219 D C 2.219 178.080 176.300 -0.731 0.000 0.994 219 D CA 0.678 54.285 54.000 -0.656 0.000 0.830 219 D CB -0.432 40.051 40.800 -0.527 0.000 0.959 219 D HN 0.148 nan 8.370 nan 0.000 0.452 220 L N 0.814 121.864 121.223 -0.288 0.000 1.989 220 L HA -0.174 4.166 4.340 0.000 0.000 0.211 220 L C 2.482 179.331 176.870 -0.035 0.000 1.071 220 L CA 1.273 56.062 54.840 -0.085 0.000 0.749 220 L CB -0.582 41.459 42.059 -0.030 0.000 0.890 220 L HN -0.105 nan 8.230 nan 0.000 0.431 221 V N -0.321 119.536 119.914 -0.095 0.000 2.295 221 V HA -0.312 3.808 4.120 0.000 0.000 0.246 221 V C 2.236 178.331 176.094 0.001 0.000 1.049 221 V CA 1.986 64.281 62.300 -0.009 0.000 1.024 221 V CB -0.771 30.989 31.823 -0.105 0.000 0.648 221 V HN 0.443 nan 8.190 nan 0.000 0.447 222 D N -0.819 119.415 120.400 -0.275 0.000 2.097 222 D HA -0.163 4.478 4.640 0.000 0.000 0.195 222 D C 2.107 177.966 176.300 -0.735 0.000 0.989 222 D CA 1.400 55.059 54.000 -0.567 0.000 0.827 222 D CB -0.398 40.054 40.800 -0.580 0.000 0.966 222 D HN 0.471 nan 8.370 nan 0.000 0.456 223 Y N -0.376 119.703 120.300 -0.367 0.000 2.274 223 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 223 Y C 2.281 178.280 175.900 0.165 0.000 1.145 223 Y CA -0.058 57.996 58.100 -0.075 0.000 1.203 223 Y CB -1.202 37.363 38.460 0.176 0.000 0.984 223 Y HN 0.148 nan 8.280 nan 0.000 0.533 224 Y N -0.389 120.051 120.300 0.234 0.000 2.263 224 Y HA -0.212 4.338 4.550 0.000 0.000 0.292 224 Y C 2.654 178.684 175.900 0.217 0.000 1.130 224 Y CA 1.619 59.897 58.100 0.296 0.000 1.179 224 Y CB -0.259 38.321 38.460 0.201 0.000 0.998 224 Y HN 0.171 nan 8.280 nan 0.000 0.532 225 H N -1.429 117.666 119.070 0.042 0.000 2.357 225 H HA -0.140 4.416 4.556 0.000 0.000 0.301 225 H C 1.875 177.298 175.328 0.159 0.000 1.082 225 H CA 1.539 57.589 56.048 0.004 0.000 1.342 225 H CB -0.199 29.543 29.762 -0.033 0.000 1.389 225 H HN 0.334 nan 8.280 nan 0.000 0.511 226 F N -0.400 119.736 119.950 0.309 0.000 2.216 226 F HA -0.212 4.315 4.527 0.000 0.000 0.300 226 F C 2.346 178.304 175.800 0.264 0.000 1.085 226 F CA 0.323 58.485 58.000 0.271 0.000 1.326 226 F CB -1.081 38.125 39.000 0.343 0.000 1.027 226 F HN 0.297 nan 8.300 nan 0.000 0.497 227 W N 1.718 123.136 121.300 0.196 0.000 2.452 227 W HA -0.061 4.600 4.660 0.000 0.000 0.313 227 W C 2.046 178.516 176.519 -0.081 0.000 1.176 227 W CA 1.275 58.640 57.345 0.032 0.000 1.350 227 W CB -0.561 28.875 29.460 -0.040 0.000 1.148 227 W HN -0.306 nan 8.180 nan 0.000 0.498 228 K N 0.644 120.741 120.400 -0.506 0.000 2.217 228 K HA -0.081 4.240 4.320 0.000 0.000 0.202 228 K C 1.755 178.165 176.600 -0.316 0.000 1.051 228 K CA 1.613 57.492 56.287 -0.680 0.000 0.952 228 K CB -0.220 31.772 32.500 -0.848 0.000 0.736 228 K HN 0.449 nan 8.250 nan 0.000 0.453 229 E N 0.057 120.180 120.200 -0.129 0.000 2.175 229 E HA -0.008 4.342 4.350 0.000 0.000 0.195 229 E C 0.808 177.429 176.600 0.035 0.000 0.934 229 E CA 0.351 56.734 56.400 -0.028 0.000 0.870 229 E CB 0.288 30.024 29.700 0.059 0.000 0.838 229 E HN 0.211 nan 8.360 nan 0.000 0.474 230 D N -0.143 120.326 120.400 0.114 0.000 2.349 230 D HA 0.063 4.703 4.640 0.000 0.000 0.214 230 D C 0.941 177.307 176.300 0.109 0.000 1.063 230 D CA 0.635 54.704 54.000 0.116 0.000 0.847 230 D CB 1.023 41.915 40.800 0.154 0.000 0.933 230 D HN 0.295 nan 8.370 nan 0.000 0.513 231 G N 1.867 110.733 108.800 0.110 0.000 2.179 231 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 231 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 231 G C 0.261 175.288 174.900 0.212 0.000 1.010 231 G CA -0.060 45.123 45.100 0.139 0.000 0.736 231 G HN 0.381 nan 8.290 nan 0.000 0.513 232 I N 0.657 121.386 120.570 0.265 0.000 2.330 232 I HA 0.291 4.462 4.170 0.000 0.000 0.289 232 I C 1.323 177.572 176.117 0.219 0.000 1.001 232 I CA -0.329 61.090 61.300 0.198 0.000 1.193 232 I CB 1.296 39.418 38.000 0.203 0.000 1.345 232 I HN 0.426 nan 8.210 nan 0.000 0.461 233 E N 4.498 124.716 120.200 0.029 0.000 2.400 233 E HA -0.096 4.254 4.350 0.000 0.000 0.195 233 E C 1.451 177.890 176.600 -0.268 0.000 1.012 233 E CA 0.092 56.358 56.400 -0.223 0.000 0.875 233 E CB 0.178 29.649 29.700 -0.381 0.000 0.859 233 E HN 0.705 nan 8.360 nan 0.000 0.498 234 E N 0.712 120.719 120.200 -0.320 0.000 2.086 234 E HA -0.260 4.090 4.350 0.000 0.000 0.200 234 E C 1.265 177.562 176.600 -0.506 0.000 1.012 234 E CA 1.758 57.870 56.400 -0.481 0.000 0.812 234 E CB -0.144 29.138 29.700 -0.696 0.000 0.743 234 E HN 0.473 nan 8.360 nan 0.000 0.453 235 Y N -0.215 119.986 120.300 -0.165 0.000 2.220 235 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 235 Y C 2.231 177.963 175.900 -0.279 0.000 1.129 235 Y CA 0.668 58.517 58.100 -0.419 0.000 1.161 235 Y CB -0.462 37.610 38.460 -0.647 0.000 0.997 235 Y HN 0.130 nan 8.280 nan 0.000 0.522 236 I N 0.574 121.206 120.570 0.104 0.000 2.493 236 I HA -0.207 3.963 4.170 0.000 0.000 0.254 236 I C 2.560 178.719 176.117 0.071 0.000 1.160 236 I CA 1.200 62.616 61.300 0.193 0.000 1.445 236 I CB -0.414 37.705 38.000 0.197 0.000 1.086 236 I HN 0.087 nan 8.210 nan 0.000 0.433 237 R N 0.560 121.016 120.500 -0.073 0.000 2.073 237 R HA -0.148 4.192 4.340 0.000 0.000 0.234 237 R C 2.195 178.508 176.300 0.022 0.000 1.134 237 R CA 1.531 57.577 56.100 -0.089 0.000 0.952 237 R CB -0.178 29.957 30.300 -0.275 0.000 0.850 237 R HN 0.253 nan 8.270 nan 0.000 0.433 238 K N -0.285 120.102 120.400 -0.022 0.000 2.283 238 K HA -0.021 4.300 4.320 0.000 0.000 0.202 238 K C 1.776 178.452 176.600 0.127 0.000 1.048 238 K CA 0.986 57.292 56.287 0.032 0.000 0.948 238 K CB 0.117 32.611 32.500 -0.010 0.000 0.742 238 K HN 0.252 nan 8.250 nan 0.000 0.458 239 A N 0.964 123.893 122.820 0.182 0.000 2.167 239 A HA 0.085 4.405 4.320 0.000 0.000 0.214 239 A C 0.907 178.605 177.584 0.191 0.000 1.151 239 A CA 0.434 52.623 52.037 0.253 0.000 0.735 239 A CB -0.010 19.240 19.000 0.416 0.000 0.802 239 A HN 0.105 nan 8.150 nan 0.000 0.467 240 I N 0.770 121.452 120.570 0.187 0.000 2.436 240 I HA 0.259 4.429 4.170 0.000 0.000 0.289 240 I C -0.928 175.275 176.117 0.144 0.000 1.010 240 I CA -0.869 60.500 61.300 0.115 0.000 1.098 240 I CB 1.890 39.902 38.000 0.020 0.000 1.266 240 I HN 0.109 nan 8.210 nan 0.000 0.434 241 Q N 6.133 125.987 119.800 0.090 0.000 2.205 241 Q HA 0.500 4.841 4.340 0.000 0.000 0.249 241 Q C -2.462 173.558 176.000 0.033 0.000 0.948 241 Q CA -2.359 53.518 55.803 0.123 0.000 0.895 241 Q CB 0.700 29.532 28.738 0.156 0.000 1.249 241 Q HN 0.247 nan 8.270 nan 0.000 0.458 242 P HA 0.061 nan 4.420 nan 0.000 0.271 242 P C 0.766 178.098 177.300 0.054 0.000 1.218 242 P CA 0.010 63.160 63.100 0.084 0.000 0.780 242 P CB 0.383 32.169 31.700 0.143 0.000 0.901 243 M N 0.591 120.220 119.600 0.048 0.000 2.267 243 M HA -0.192 4.288 4.480 0.000 0.000 0.263 243 M C 0.893 177.176 176.300 -0.029 0.000 1.063 243 M CA 1.980 57.281 55.300 0.001 0.000 1.090 243 M CB -0.973 31.601 32.600 -0.043 0.000 1.392 243 M HN 0.112 nan 8.290 nan 0.000 0.422 244 E N 1.580 121.777 120.200 -0.005 0.000 2.209 244 E HA -0.184 4.167 4.350 0.000 0.000 0.196 244 E C 1.895 178.464 176.600 -0.052 0.000 0.993 244 E CA 1.403 57.789 56.400 -0.024 0.000 0.819 244 E CB -0.315 29.398 29.700 0.023 0.000 0.745 244 E HN 0.534 nan 8.360 nan 0.000 0.477 245 K N 0.785 121.153 120.400 -0.053 0.000 2.152 245 K HA -0.064 4.256 4.320 0.000 0.000 0.206 245 K C 1.718 178.159 176.600 -0.266 0.000 1.048 245 K CA 1.400 57.582 56.287 -0.175 0.000 0.933 245 K CB -0.420 31.972 32.500 -0.179 0.000 0.721 245 K HN 0.119 nan 8.250 nan 0.000 0.447 246 A N 0.084 122.873 122.820 -0.052 0.000 2.121 246 A HA -0.016 4.304 4.320 0.000 0.000 0.218 246 A C 1.647 179.203 177.584 -0.047 0.000 1.154 246 A CA 1.353 53.422 52.037 0.053 0.000 0.679 246 A CB -0.422 18.673 19.000 0.157 0.000 0.795 246 A HN 0.286 nan 8.150 nan 0.000 0.458 247 V N -3.173 116.689 119.914 -0.087 0.000 3.214 247 V HA 0.223 4.343 4.120 0.000 0.000 0.330 247 V C 1.285 177.343 176.094 -0.059 0.000 1.403 247 V CA 0.735 62.994 62.300 -0.069 0.000 1.143 247 V CB -0.272 31.503 31.823 -0.080 0.000 1.098 247 V HN 0.548 nan 8.190 nan 0.000 0.463 248 E N 1.292 121.430 120.200 -0.104 0.000 2.130 248 E HA -0.267 4.084 4.350 0.000 0.000 0.196 248 E C 1.603 178.288 176.600 0.142 0.000 0.998 248 E CA 1.968 58.347 56.400 -0.034 0.000 0.806 248 E CB -0.231 29.383 29.700 -0.143 0.000 0.738 248 E HN 0.904 nan 8.360 nan 0.000 0.459 249 H N -1.097 117.942 119.070 -0.050 0.000 2.517 249 H HA 0.153 4.710 4.556 0.000 0.000 0.282 249 H C -0.412 174.903 175.328 -0.021 0.000 1.023 249 H CA -0.969 55.060 56.048 -0.031 0.000 1.169 249 H CB 0.596 30.338 29.762 -0.033 0.000 1.454 249 H HN 0.068 nan 8.280 nan 0.000 0.556 250 L N 1.812 123.083 121.223 0.080 0.000 2.343 250 L HA 0.338 4.678 4.340 0.000 0.000 0.275 250 L C -2.300 174.567 176.870 -0.006 0.000 1.056 250 L CA -2.396 52.460 54.840 0.028 0.000 0.804 250 L CB 1.095 43.153 42.059 -0.002 0.000 1.203 250 L HN -0.132 nan 8.230 nan 0.000 0.440 251 P HA 0.188 nan 4.420 nan 0.000 0.268 251 P C -1.420 175.815 177.300 -0.107 0.000 1.204 251 P CA 0.016 63.102 63.100 -0.024 0.000 0.768 251 P CB 0.496 32.193 31.700 -0.005 0.000 0.842 252 K N 2.425 122.708 120.400 -0.196 0.000 2.281 252 K HA 0.695 5.015 4.320 0.000 0.000 0.242 252 K C -0.521 175.819 176.600 -0.434 0.000 0.971 252 K CA -0.769 55.226 56.287 -0.487 0.000 0.834 252 K CB 1.836 33.710 32.500 -1.043 0.000 1.181 252 K HN 0.345 nan 8.250 nan 0.000 0.435 253 I N 1.543 121.838 120.570 -0.457 0.000 2.500 253 I HA 0.272 4.442 4.170 0.000 0.000 0.286 253 I C -0.893 175.108 176.117 -0.194 0.000 1.063 253 I CA -0.685 60.523 61.300 -0.154 0.000 1.062 253 I CB 1.212 39.175 38.000 -0.062 0.000 1.223 253 I HN 0.383 nan 8.210 nan 0.000 0.435 254 W N 7.744 129.046 121.300 0.003 0.000 2.351 254 W HA 0.546 5.207 4.660 0.000 0.000 0.311 254 W C -0.020 176.492 176.519 -0.011 0.000 1.168 254 W CA -0.504 56.840 57.345 -0.001 0.000 1.200 254 W CB 1.533 30.996 29.460 0.006 0.000 1.221 254 W HN 0.349 nan 8.180 nan 0.000 0.519 255 I N -0.405 120.254 120.570 0.148 0.000 2.910 255 I HA 0.536 4.706 4.170 0.000 0.000 0.310 255 I C -0.116 176.032 176.117 0.050 0.000 1.043 255 I CA -1.437 59.904 61.300 0.069 0.000 1.053 255 I CB 1.799 39.798 38.000 -0.001 0.000 1.242 255 I HN 0.200 nan 8.210 nan 0.000 0.452 256 K N 1.981 122.398 120.400 0.030 0.000 2.380 256 K HA 0.046 4.366 4.320 0.000 0.000 0.267 256 K C 0.092 176.691 176.600 -0.003 0.000 0.990 256 K CA -0.233 56.071 56.287 0.029 0.000 0.946 256 K CB 0.508 33.020 32.500 0.020 0.000 0.937 256 K HN 0.541 nan 8.250 nan 0.000 0.491 257 D N 0.808 121.243 120.400 0.058 0.000 2.116 257 D HA -0.182 4.458 4.640 0.000 0.000 0.193 257 D C 1.800 178.094 176.300 -0.009 0.000 0.998 257 D CA 2.032 56.096 54.000 0.106 0.000 0.836 257 D CB -0.256 40.716 40.800 0.287 0.000 0.951 257 D HN 0.595 nan 8.370 nan 0.000 0.449 258 S N -0.376 115.307 115.700 -0.028 0.000 2.500 258 S HA 0.004 4.475 4.470 0.000 0.000 0.239 258 S C 1.815 176.357 174.600 -0.097 0.000 0.989 258 S CA 0.886 59.035 58.200 -0.086 0.000 0.951 258 S CB -0.033 63.129 63.200 -0.064 0.000 0.759 258 S HN 0.279 nan 8.310 nan 0.000 0.523 259 A N 0.774 123.545 122.820 -0.082 0.000 2.220 259 A HA 0.476 4.796 4.320 0.000 0.000 0.211 259 A C 2.024 179.548 177.584 -0.100 0.000 1.176 259 A CA 0.292 52.281 52.037 -0.081 0.000 0.834 259 A CB -0.342 18.626 19.000 -0.053 0.000 0.868 259 A HN 0.368 nan 8.150 nan 0.000 0.488 260 V N 0.271 120.093 119.914 -0.154 0.000 2.295 260 V HA -0.272 3.849 4.120 0.000 0.000 0.246 260 V C 3.062 179.107 176.094 -0.081 0.000 1.049 260 V CA 2.006 64.183 62.300 -0.205 0.000 1.024 260 V CB -1.274 30.221 31.823 -0.546 0.000 0.648 260 V HN 0.568 nan 8.190 nan 0.000 0.447 261 A N 0.282 123.070 122.820 -0.053 0.000 1.873 261 A HA -0.230 4.091 4.320 0.000 0.000 0.218 261 A C 2.469 180.059 177.584 0.010 0.000 1.193 261 A CA 2.614 54.655 52.037 0.008 0.000 0.629 261 A CB -1.034 17.888 19.000 -0.131 0.000 0.826 261 A HN 0.611 nan 8.150 nan 0.000 0.447 262 A N -0.716 122.058 122.820 -0.076 0.000 1.883 262 A HA -0.069 4.251 4.320 0.000 0.000 0.217 262 A C 2.268 179.864 177.584 0.021 0.000 1.186 262 A CA 2.121 54.125 52.037 -0.055 0.000 0.624 262 A CB -1.087 17.871 19.000 -0.070 0.000 0.822 262 A HN 0.497 nan 8.150 nan 0.000 0.444 263 V N -0.236 119.679 119.914 0.002 0.000 2.358 263 V HA -0.214 3.907 4.120 0.000 0.000 0.246 263 V C 3.014 179.124 176.094 0.026 0.000 1.047 263 V CA 1.841 64.143 62.300 0.003 0.000 1.035 263 V CB -1.298 30.510 31.823 -0.025 0.000 0.658 263 V HN 0.619 nan 8.190 nan 0.000 0.452 264 A N -1.386 121.466 122.820 0.054 0.000 2.076 264 A HA -0.228 4.093 4.320 0.000 0.000 0.220 264 A C 1.912 179.514 177.584 0.031 0.000 1.160 264 A CA 1.489 53.552 52.037 0.043 0.000 0.653 264 A CB -0.738 18.313 19.000 0.085 0.000 0.801 264 A HN 0.738 nan 8.150 nan 0.000 0.455 265 H N -1.879 117.179 119.070 -0.020 0.000 2.529 265 H HA 0.264 4.820 4.556 0.000 0.000 0.277 265 H C 1.537 176.858 175.328 -0.011 0.000 1.004 265 H CA 0.433 56.478 56.048 -0.003 0.000 1.167 265 H CB 0.336 30.111 29.762 0.021 0.000 1.445 265 H HN 0.647 nan 8.280 nan 0.000 0.554 266 G N 0.674 109.512 108.800 0.063 0.000 2.201 266 G HA2 -0.233 3.728 3.960 0.000 0.000 0.212 266 G HA3 -0.233 3.728 3.960 0.000 0.000 0.212 266 G C 0.476 175.387 174.900 0.017 0.000 0.994 266 G CA -0.016 45.096 45.100 0.021 0.000 0.644 266 G HN 0.572 nan 8.290 nan 0.000 0.508 267 A N 0.077 122.913 122.820 0.026 0.000 2.304 267 A HA 0.675 4.995 4.320 0.000 0.000 0.271 267 A C 0.557 178.138 177.584 -0.005 0.000 1.091 267 A CA -0.156 51.886 52.037 0.008 0.000 0.812 267 A CB 0.334 19.335 19.000 0.003 0.000 1.056 267 A HN 0.313 nan 8.150 nan 0.000 0.489 268 N N -0.600 118.095 118.700 -0.008 0.000 2.408 268 N HA 0.299 5.040 4.740 0.000 0.000 0.260 268 N C -0.595 174.907 175.510 -0.014 0.000 1.242 268 N CA -0.355 52.688 53.050 -0.012 0.000 0.959 268 N CB 0.769 39.250 38.487 -0.010 0.000 1.201 268 N HN 0.541 nan 8.380 nan 0.000 0.511 269 L N 0.779 121.992 121.223 -0.016 0.000 2.305 269 L HA 0.297 4.638 4.340 0.000 0.000 0.281 269 L C 0.345 177.207 176.870 -0.013 0.000 1.085 269 L CA -0.117 54.713 54.840 -0.017 0.000 0.813 269 L CB 0.391 42.439 42.059 -0.019 0.000 1.157 269 L HN 0.633 nan 8.230 nan 0.000 0.436 270 T N 1.289 115.835 114.554 -0.013 0.000 2.929 270 T HA 0.388 4.738 4.350 0.000 0.000 0.284 270 T C 1.344 176.041 174.700 -0.005 0.000 1.014 270 T CA -0.568 61.526 62.100 -0.010 0.000 1.051 270 T CB 1.364 70.225 68.868 -0.013 0.000 1.028 270 T HN 0.345 nan 8.240 nan 0.000 0.485 271 V N 2.308 122.221 119.914 -0.001 0.000 2.278 271 V HA -0.114 4.007 4.120 0.000 0.000 0.251 271 V C -0.491 175.606 176.094 0.005 0.000 1.062 271 V CA 1.856 64.159 62.300 0.005 0.000 1.038 271 V CB -1.819 30.007 31.823 0.006 0.000 0.646 271 V HN 0.777 nan 8.190 nan 0.000 0.447 272 P HA -0.152 nan 4.420 nan 0.000 0.217 272 P C 1.549 178.849 177.300 0.001 0.000 1.148 272 P CA 1.854 64.954 63.100 -0.001 0.000 0.828 272 P CB -0.306 31.389 31.700 -0.008 0.000 0.783 273 G N -1.074 107.725 108.800 -0.002 0.000 2.650 273 G HA2 -0.043 3.917 3.960 0.000 0.000 0.214 273 G HA3 -0.043 3.917 3.960 0.000 0.000 0.214 273 G C 0.587 175.497 174.900 0.017 0.000 1.136 273 G CA -0.133 44.966 45.100 -0.002 0.000 0.789 273 G HN 0.243 nan 8.290 nan 0.000 0.536 274 I N 1.084 121.670 120.570 0.027 0.000 2.556 274 I HA 0.051 4.221 4.170 0.000 0.000 0.284 274 I C 1.196 177.351 176.117 0.063 0.000 1.114 274 I CA -0.370 60.962 61.300 0.053 0.000 1.418 274 I CB 1.771 39.803 38.000 0.053 0.000 1.394 274 I HN -0.152 nan 8.210 nan 0.000 0.552 275 V N 5.687 125.659 119.914 0.097 0.000 2.788 275 V HA 0.075 4.195 4.120 0.000 0.000 0.241 275 V C 0.402 176.543 176.094 0.080 0.000 1.083 275 V CA 0.980 63.327 62.300 0.079 0.000 1.103 275 V CB -0.112 31.761 31.823 0.084 0.000 0.800 275 V HN 0.894 nan 8.190 nan 0.000 0.476 276 K N 0.755 121.249 120.400 0.156 0.000 2.579 276 K HA 0.666 4.986 4.320 0.000 0.000 0.284 276 K C -2.039 174.785 176.600 0.373 0.000 0.990 276 K CA -0.829 55.550 56.287 0.154 0.000 0.880 276 K CB 2.470 34.953 32.500 -0.029 0.000 1.488 276 K HN 0.006 nan 8.250 nan 0.000 0.425 277 L N -2.121 119.300 121.223 0.331 0.000 2.720 277 L HA 0.499 4.840 4.340 0.000 0.000 0.261 277 L C -1.225 175.839 176.870 0.324 0.000 1.046 277 L CA -1.054 54.019 54.840 0.389 0.000 0.886 277 L CB 0.114 42.285 42.059 0.187 0.000 1.493 277 L HN 0.819 nan 8.230 nan 0.000 0.407 278 N N -0.332 118.534 118.700 0.277 0.000 2.513 278 N HA 0.713 5.454 4.740 0.000 0.000 0.274 278 N C -0.226 175.349 175.510 0.108 0.000 1.189 278 N CA -0.105 53.061 53.050 0.193 0.000 0.975 278 N CB 1.322 39.898 38.487 0.149 0.000 1.157 278 N HN 1.007 nan 8.380 nan 0.000 0.465 279 A N 0.362 123.230 122.820 0.080 0.000 2.287 279 A HA 0.575 4.895 4.320 0.000 0.000 0.273 279 A C 1.264 178.874 177.584 0.043 0.000 1.091 279 A CA 0.254 52.322 52.037 0.053 0.000 0.817 279 A CB -0.184 18.840 19.000 0.040 0.000 1.069 279 A HN 0.889 nan 8.150 nan 0.000 0.492 280 G N -0.643 108.177 108.800 0.033 0.000 2.179 280 G HA2 -0.206 3.755 3.960 0.000 0.000 0.260 280 G HA3 -0.206 3.755 3.960 0.000 0.000 0.260 280 G C 0.172 175.088 174.900 0.027 0.000 0.977 280 G CA 0.288 45.405 45.100 0.028 0.000 0.641 280 G HN 0.770 nan 8.290 nan 0.000 0.533 281 I N 1.162 121.749 120.570 0.029 0.000 2.533 281 I HA 0.259 4.430 4.170 0.000 0.000 0.284 281 I C 0.702 176.831 176.117 0.021 0.000 1.109 281 I CA 0.478 61.792 61.300 0.024 0.000 1.412 281 I CB 0.712 38.726 38.000 0.023 0.000 1.396 281 I HN 0.026 nan 8.210 nan 0.000 0.543 282 K N 5.744 126.156 120.400 0.019 0.000 2.259 282 K HA 0.361 4.681 4.320 0.000 0.000 0.249 282 K C -0.485 176.124 176.600 0.016 0.000 0.942 282 K CA -1.107 55.191 56.287 0.018 0.000 0.816 282 K CB 1.980 34.492 32.500 0.020 0.000 1.155 282 K HN 0.377 nan 8.250 nan 0.000 0.428 283 K N 0.538 120.947 120.400 0.014 0.000 2.511 283 K HA -0.068 4.252 4.320 0.000 0.000 0.280 283 K C 0.679 177.287 176.600 0.013 0.000 1.008 283 K CA 1.568 57.862 56.287 0.012 0.000 1.050 283 K CB -0.026 32.480 32.500 0.011 0.000 0.889 283 K HN 0.803 nan 8.250 nan 0.000 0.484 284 G N 3.006 111.813 108.800 0.012 0.000 2.234 284 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 284 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 284 G C -0.357 174.553 174.900 0.015 0.000 0.997 284 G CA 0.132 45.240 45.100 0.013 0.000 0.623 284 G HN 0.718 nan 8.290 nan 0.000 0.514 285 D N 0.425 120.834 120.400 0.016 0.000 2.399 285 D HA 0.419 5.060 4.640 0.000 0.000 0.241 285 D C 0.634 176.942 176.300 0.014 0.000 1.133 285 D CA -0.251 53.759 54.000 0.017 0.000 0.890 285 D CB 1.392 42.202 40.800 0.017 0.000 1.201 285 D HN 0.354 nan 8.370 nan 0.000 0.432 286 L N 3.088 124.322 121.223 0.018 0.000 2.319 286 L HA 0.300 4.640 4.340 0.000 0.000 0.280 286 L C -0.486 176.388 176.870 0.007 0.000 1.099 286 L CA -0.188 54.663 54.840 0.017 0.000 0.828 286 L CB 0.708 42.783 42.059 0.027 0.000 1.150 286 L HN 0.207 nan 8.230 nan 0.000 0.442 287 V N 2.490 122.402 119.914 -0.003 0.000 3.074 287 V HA 1.001 5.121 4.120 0.000 0.000 0.314 287 V C -0.295 175.776 176.094 -0.039 0.000 1.117 287 V CA -0.446 61.837 62.300 -0.029 0.000 1.014 287 V CB 1.435 33.235 31.823 -0.038 0.000 1.057 287 V HN 1.056 nan 8.190 nan 0.000 0.438 288 A N 3.359 126.125 122.820 -0.091 0.000 2.287 288 A HA 0.835 5.155 4.320 0.000 0.000 0.317 288 A C -0.448 177.027 177.584 -0.182 0.000 1.220 288 A CA -0.661 51.313 52.037 -0.106 0.000 0.835 288 A CB 0.442 19.363 19.000 -0.131 0.000 1.180 288 A HN 0.873 nan 8.150 nan 0.000 0.500 289 I N 4.062 124.560 120.570 -0.119 0.000 2.325 289 I HA 0.259 4.429 4.170 0.000 0.000 0.291 289 I C -0.208 175.808 176.117 -0.169 0.000 1.019 289 I CA -0.041 61.173 61.300 -0.143 0.000 1.302 289 I CB 0.971 38.929 38.000 -0.069 0.000 1.401 289 I HN 0.544 nan 8.210 nan 0.000 0.485 290 M N 4.726 124.159 119.600 -0.278 0.000 2.664 290 M HA 0.429 4.910 4.480 0.000 0.000 0.314 290 M C 0.145 176.407 176.300 -0.064 0.000 1.200 290 M CA -0.709 54.452 55.300 -0.232 0.000 0.916 290 M CB 1.743 34.019 32.600 -0.541 0.000 1.717 290 M HN 0.560 nan 8.290 nan 0.000 0.470 291 T N -1.775 112.799 114.554 0.034 0.000 2.862 291 T HA 0.569 4.919 4.350 0.000 0.000 0.276 291 T C 1.083 175.934 174.700 0.251 0.000 0.974 291 T CA -0.821 61.312 62.100 0.055 0.000 0.966 291 T CB 0.811 69.680 68.868 0.001 0.000 1.072 291 T HN 0.595 nan 8.240 nan 0.000 0.538 292 L N -0.026 121.329 121.223 0.220 0.000 2.622 292 L HA 0.109 4.449 4.340 0.000 0.000 0.233 292 L C 2.181 179.170 176.870 0.200 0.000 1.156 292 L CA 0.871 55.845 54.840 0.223 0.000 0.866 292 L CB -0.388 41.759 42.059 0.146 0.000 0.980 292 L HN 0.703 nan 8.230 nan 0.000 0.448 293 K N -0.645 119.889 120.400 0.224 0.000 2.387 293 K HA 0.054 4.374 4.320 0.000 0.000 0.198 293 K C -0.331 176.389 176.600 0.200 0.000 1.022 293 K CA -0.108 56.292 56.287 0.187 0.000 1.128 293 K CB 0.430 33.046 32.500 0.194 0.000 0.853 293 K HN 0.063 nan 8.250 nan 0.000 0.523 294 D N 2.168 122.730 120.400 0.270 0.000 2.907 294 D HA -0.145 4.495 4.640 0.000 0.000 0.226 294 D C -0.419 175.987 176.300 0.177 0.000 1.141 294 D CA 1.148 55.319 54.000 0.285 0.000 0.779 294 D CB -1.059 39.903 40.800 0.270 0.000 1.095 294 D HN 0.617 nan 8.370 nan 0.000 0.430 295 E N -0.076 120.228 120.200 0.174 0.000 2.242 295 E HA 0.427 4.777 4.350 0.000 0.000 0.275 295 E C 0.113 176.780 176.600 0.111 0.000 1.002 295 E CA -1.037 55.467 56.400 0.173 0.000 0.841 295 E CB 1.982 31.847 29.700 0.275 0.000 1.109 295 E HN 0.072 nan 8.360 nan 0.000 0.394 296 L N 3.729 125.004 121.223 0.087 0.000 2.361 296 L HA 0.023 4.363 4.340 0.000 0.000 0.278 296 L C 0.262 177.193 176.870 0.101 0.000 1.113 296 L CA 0.269 55.131 54.840 0.037 0.000 0.849 296 L CB 1.162 43.195 42.059 -0.043 0.000 1.155 296 L HN 0.632 nan 8.230 nan 0.000 0.452 297 V N 4.789 124.744 119.914 0.069 0.000 2.492 297 V HA 0.512 4.632 4.120 0.000 0.000 0.241 297 V C 0.829 177.010 176.094 0.144 0.000 1.041 297 V CA 0.958 63.301 62.300 0.070 0.000 1.057 297 V CB -0.484 31.329 31.823 -0.016 0.000 0.711 297 V HN 0.960 nan 8.190 nan 0.000 0.468 298 A N -0.954 121.961 122.820 0.159 0.000 2.567 298 A HA 0.673 4.993 4.320 0.000 0.000 0.291 298 A C -1.750 175.940 177.584 0.177 0.000 1.048 298 A CA -0.511 51.646 52.037 0.199 0.000 0.661 298 A CB 0.837 19.856 19.000 0.031 0.000 1.288 298 A HN 0.111 nan 8.150 nan 0.000 0.424 299 L N 0.663 122.004 121.223 0.198 0.000 2.325 299 L HA 0.802 5.142 4.340 0.000 0.000 0.278 299 L C 0.704 177.603 176.870 0.050 0.000 1.023 299 L CA -0.197 54.727 54.840 0.141 0.000 0.811 299 L CB 2.036 44.232 42.059 0.229 0.000 1.249 299 L HN 1.130 nan 8.230 nan 0.000 0.431 300 G N 1.562 110.378 108.800 0.025 0.000 2.663 300 G HA2 0.393 4.353 3.960 0.000 0.000 0.299 300 G HA3 0.393 4.353 3.960 0.000 0.000 0.299 300 G C -2.057 172.846 174.900 0.005 0.000 1.372 300 G CA -0.590 44.514 45.100 0.006 0.000 0.781 300 G HN 0.413 nan 8.290 nan 0.000 0.491 301 K N 0.148 120.549 120.400 0.001 0.000 2.274 301 K HA 0.668 4.988 4.320 0.000 0.000 0.262 301 K C 0.224 176.825 176.600 0.001 0.000 0.961 301 K CA -0.508 55.782 56.287 0.004 0.000 0.833 301 K CB 1.427 33.930 32.500 0.005 0.000 1.102 301 K HN 0.744 nan 8.250 nan 0.000 0.436 302 A N 5.038 127.859 122.820 0.002 0.000 2.520 302 A HA 0.105 4.425 4.320 0.000 0.000 0.245 302 A C 0.687 178.273 177.584 0.004 0.000 1.072 302 A CA -0.047 51.992 52.037 0.002 0.000 0.761 302 A CB 0.147 19.149 19.000 0.005 0.000 1.004 302 A HN 0.874 nan 8.150 nan 0.000 0.499 303 M N 1.485 121.087 119.600 0.003 0.000 2.414 303 M HA 0.257 4.737 4.480 0.000 0.000 0.251 303 M C 0.226 176.529 176.300 0.006 0.000 1.116 303 M CA 1.030 56.332 55.300 0.004 0.000 1.056 303 M CB -0.833 31.768 32.600 0.002 0.000 1.388 303 M HN 0.754 nan 8.290 nan 0.000 0.487 304 M N -1.041 118.564 119.600 0.007 0.000 2.744 304 M HA 0.381 4.861 4.480 0.000 0.000 0.283 304 M C 0.163 176.471 176.300 0.012 0.000 1.275 304 M CA -0.691 54.615 55.300 0.010 0.000 0.796 304 M CB 2.308 34.914 32.600 0.010 0.000 1.739 304 M HN -0.025 nan 8.290 nan 0.000 0.454 305 S N -1.139 114.569 115.700 0.014 0.000 2.745 305 S HA 0.415 4.885 4.470 0.000 0.000 0.292 305 S C 0.598 175.211 174.600 0.021 0.000 1.133 305 S CA -0.472 57.738 58.200 0.017 0.000 0.998 305 S CB 1.322 64.531 63.200 0.016 0.000 1.087 305 S HN 0.671 nan 8.310 nan 0.000 0.551 306 T N 1.187 115.756 114.554 0.025 0.000 2.635 306 T HA -0.183 4.167 4.350 0.000 0.000 0.267 306 T C 1.891 176.608 174.700 0.028 0.000 1.040 306 T CA 2.188 64.307 62.100 0.032 0.000 1.156 306 T CB -0.635 68.255 68.868 0.037 0.000 0.863 306 T HN 0.718 nan 8.240 nan 0.000 0.430 307 Q N 1.301 121.115 119.800 0.023 0.000 2.096 307 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 307 Q C 2.011 178.022 176.000 0.017 0.000 0.982 307 Q CA 1.841 57.656 55.803 0.019 0.000 0.850 307 Q CB -0.364 28.384 28.738 0.016 0.000 0.901 307 Q HN 0.641 nan 8.270 nan 0.000 0.422 308 E N -0.779 119.431 120.200 0.016 0.000 2.150 308 E HA -0.131 4.219 4.350 0.000 0.000 0.193 308 E C 1.952 178.561 176.600 0.015 0.000 0.985 308 E CA 1.135 57.544 56.400 0.014 0.000 0.814 308 E CB -0.136 29.571 29.700 0.012 0.000 0.752 308 E HN 0.457 nan 8.360 nan 0.000 0.466 309 M N 0.117 119.728 119.600 0.019 0.000 2.319 309 M HA -0.065 4.415 4.480 0.000 0.000 0.265 309 M C 2.035 178.349 176.300 0.023 0.000 1.068 309 M CA 1.048 56.360 55.300 0.021 0.000 1.118 309 M CB 0.051 32.667 32.600 0.027 0.000 1.395 309 M HN 0.127 nan 8.290 nan 0.000 0.435 310 I N 0.109 120.693 120.570 0.023 0.000 2.339 310 I HA -0.230 3.941 4.170 0.000 0.000 0.245 310 I C 2.445 178.571 176.117 0.015 0.000 1.096 310 I CA 1.111 62.424 61.300 0.021 0.000 1.408 310 I CB -0.309 37.703 38.000 0.021 0.000 1.092 310 I HN 0.326 nan 8.210 nan 0.000 0.423 311 E N 1.427 121.635 120.200 0.013 0.000 2.112 311 E HA -0.066 4.284 4.350 0.000 0.000 0.190 311 E C 0.989 177.594 176.600 0.009 0.000 0.979 311 E CA 0.235 56.641 56.400 0.010 0.000 0.814 311 E CB -0.153 29.553 29.700 0.009 0.000 0.762 311 E HN 0.402 nan 8.360 nan 0.000 0.460 312 R N 0.788 121.294 120.500 0.009 0.000 2.679 312 R HA 0.221 4.561 4.340 0.000 0.000 0.269 312 R C 0.476 176.780 176.300 0.007 0.000 1.076 312 R CA 0.170 56.274 56.100 0.007 0.000 1.160 312 R CB 0.873 31.177 30.300 0.007 0.000 1.054 312 R HN 0.017 nan 8.270 nan 0.000 0.507 313 S N 0.172 115.875 115.700 0.004 0.000 2.559 313 S HA 0.064 4.534 4.470 0.000 0.000 0.226 313 S C -0.344 174.256 174.600 0.001 0.000 1.000 313 S CA -0.157 58.045 58.200 0.003 0.000 0.948 313 S CB 0.253 63.454 63.200 0.002 0.000 0.870 313 S HN 0.571 nan 8.310 nan 0.000 0.497 314 K N -0.643 119.757 120.400 0.001 0.000 2.571 314 K HA 0.687 5.007 4.320 0.000 0.000 0.289 314 K C -0.480 176.120 176.600 -0.000 0.000 1.028 314 K CA -0.751 55.536 56.287 -0.001 0.000 0.895 314 K CB 0.887 33.385 32.500 -0.002 0.000 1.534 314 K HN 0.089 nan 8.250 nan 0.000 0.421 315 G N 0.343 109.142 108.800 -0.002 0.000 2.515 315 G HA2 0.034 3.994 3.960 0.000 0.000 0.686 315 G HA3 0.034 3.994 3.960 0.000 0.000 0.686 315 G C -1.082 173.816 174.900 -0.002 0.000 1.274 315 G CA -0.794 44.305 45.100 -0.001 0.000 0.874 315 G HN 0.589 nan 8.290 nan 0.000 0.631 316 I N 1.800 122.369 120.570 -0.002 0.000 2.379 316 I HA 0.392 4.562 4.170 0.000 0.000 0.290 316 I C 1.596 177.712 176.117 -0.001 0.000 1.063 316 I CA 0.306 61.604 61.300 -0.003 0.000 1.351 316 I CB 1.251 39.249 38.000 -0.003 0.000 1.410 316 I HN 0.857 nan 8.210 nan 0.000 0.505 317 A N 6.521 129.340 122.820 -0.002 0.000 1.943 317 A HA 0.223 4.543 4.320 0.000 0.000 0.213 317 A C 0.752 178.335 177.584 -0.002 0.000 1.181 317 A CA 0.729 52.766 52.037 0.001 0.000 0.653 317 A CB 0.340 19.342 19.000 0.003 0.000 0.833 317 A HN 0.455 nan 8.150 nan 0.000 0.451 318 V N 0.729 120.639 119.914 -0.006 0.000 2.686 318 V HA 0.269 4.389 4.120 0.000 0.000 0.306 318 V C -1.503 174.586 176.094 -0.009 0.000 1.065 318 V CA -0.988 61.307 62.300 -0.008 0.000 0.894 318 V CB 1.943 33.758 31.823 -0.013 0.000 1.004 318 V HN 0.366 nan 8.190 nan 0.000 0.424 319 D N 3.466 123.861 120.400 -0.007 0.000 2.393 319 D HA 0.237 4.877 4.640 0.000 0.000 0.232 319 D C -0.192 176.101 176.300 -0.012 0.000 1.192 319 D CA 0.001 53.996 54.000 -0.009 0.000 0.882 319 D CB 1.599 42.396 40.800 -0.006 0.000 1.038 319 D HN 0.286 nan 8.370 nan 0.000 0.499 320 V N 4.762 124.665 119.914 -0.017 0.000 2.529 320 V HA -0.008 4.112 4.120 0.000 0.000 0.292 320 V C 1.441 177.515 176.094 -0.034 0.000 1.028 320 V CA 0.467 62.752 62.300 -0.025 0.000 1.074 320 V CB 1.074 32.878 31.823 -0.031 0.000 0.958 320 V HN 0.544 nan 8.190 nan 0.000 0.481 321 E N 2.802 122.980 120.200 -0.037 0.000 2.290 321 E HA 0.142 4.492 4.350 0.000 0.000 0.197 321 E C 0.359 176.901 176.600 -0.096 0.000 0.948 321 E CA 0.051 56.422 56.400 -0.048 0.000 0.895 321 E CB 0.614 30.300 29.700 -0.023 0.000 0.865 321 E HN 0.466 nan 8.360 nan 0.000 0.486 322 K N 0.913 121.229 120.400 -0.139 0.000 2.588 322 K HA 0.244 4.564 4.320 0.000 0.000 0.250 322 K C -1.700 174.640 176.600 -0.433 0.000 0.972 322 K CA -0.410 55.686 56.287 -0.318 0.000 0.821 322 K CB 1.793 34.051 32.500 -0.403 0.000 1.249 322 K HN -0.179 nan 8.250 nan 0.000 0.442 323 V N 6.289 125.950 119.914 -0.423 0.000 2.439 323 V HA 0.428 4.548 4.120 0.000 0.000 0.282 323 V C 0.143 175.958 176.094 -0.466 0.000 1.039 323 V CA -0.216 61.898 62.300 -0.311 0.000 0.913 323 V CB 0.998 32.720 31.823 -0.169 0.000 0.983 323 V HN 0.792 nan 8.190 nan 0.000 0.460 324 F N 1.548 121.489 119.950 -0.016 0.000 2.592 324 F HA 0.356 4.883 4.527 0.000 0.000 0.280 324 F C 1.112 176.886 175.800 -0.042 0.000 1.083 324 F CA -0.133 57.884 58.000 0.028 0.000 1.365 324 F CB 0.255 39.296 39.000 0.068 0.000 1.100 324 F HN 0.322 nan 8.300 nan 0.000 0.633 325 M N 4.240 123.850 119.600 0.017 0.000 2.246 325 M HA 0.182 4.662 4.480 0.000 0.000 0.350 325 M C -2.270 173.827 176.300 -0.339 0.000 1.406 325 M CA -1.808 53.322 55.300 -0.283 0.000 1.089 325 M CB 0.531 33.073 32.600 -0.097 0.000 1.782 325 M HN -0.226 nan 8.290 nan 0.000 0.457 326 P HA 0.086 nan 4.420 nan 0.000 0.272 326 P C -0.688 176.455 177.300 -0.261 0.000 1.230 326 P CA 0.029 62.889 63.100 -0.401 0.000 0.788 326 P CB 0.500 31.912 31.700 -0.480 0.000 0.949 327 R N 0.430 120.834 120.500 -0.160 0.000 2.237 327 R HA -0.129 4.211 4.340 0.000 0.000 0.219 327 R C 1.704 178.055 176.300 0.084 0.000 1.080 327 R CA 1.465 57.508 56.100 -0.096 0.000 0.995 327 R CB -0.523 29.598 30.300 -0.300 0.000 0.875 327 R HN 0.570 nan 8.270 nan 0.000 0.462 328 D N -0.442 120.012 120.400 0.091 0.000 2.183 328 D HA -0.150 4.490 4.640 0.000 0.000 0.203 328 D C 1.164 177.700 176.300 0.393 0.000 0.969 328 D CA 0.768 54.909 54.000 0.235 0.000 0.842 328 D CB 0.134 41.096 40.800 0.269 0.000 0.957 328 D HN 0.123 nan 8.370 nan 0.000 0.484 329 W N 0.022 121.408 121.300 0.142 0.000 2.355 329 W HA 0.021 4.682 4.660 0.000 0.000 0.309 329 W C 0.452 176.913 176.519 -0.096 0.000 1.206 329 W CA 0.567 57.963 57.345 0.084 0.000 1.284 329 W CB -1.080 28.505 29.460 0.208 0.000 1.145 329 W HN 0.031 nan 8.180 nan 0.000 0.502 330 Y N 1.176 121.582 120.300 0.176 0.000 2.863 330 Y HA 0.308 4.858 4.550 0.000 0.000 0.348 330 Y C -1.899 173.902 175.900 -0.164 0.000 1.028 330 Y CA -2.584 55.409 58.100 -0.179 0.000 1.213 330 Y CB 0.337 38.731 38.460 -0.110 0.000 1.120 330 Y HN -0.323 nan 8.280 nan 0.000 0.598 331 P HA 0.093 nan 4.420 nan 0.000 0.275 331 P C -0.811 176.444 177.300 -0.075 0.000 1.228 331 P CA -0.452 62.670 63.100 0.037 0.000 0.786 331 P CB 1.417 33.180 31.700 0.106 0.000 0.927 332 K N 2.715 123.104 120.400 -0.019 0.000 2.276 332 K HA 0.367 4.687 4.320 0.000 0.000 0.285 332 K C -0.097 176.449 176.600 -0.091 0.000 1.062 332 K CA -0.467 55.701 56.287 -0.198 0.000 0.918 332 K CB 0.411 32.713 32.500 -0.330 0.000 1.055 332 K HN 0.455 nan 8.250 nan 0.000 0.477 333 L N 3.547 124.663 121.223 -0.178 0.000 2.295 333 L HA 0.433 4.773 4.340 0.000 0.000 0.285 333 L C -0.441 176.332 176.870 -0.162 0.000 1.035 333 L CA -0.902 53.921 54.840 -0.029 0.000 0.806 333 L CB 0.513 42.579 42.059 0.013 0.000 1.214 333 L HN 0.502 nan 8.230 nan 0.000 0.426 334 W N 0.000 121.306 121.300 0.010 0.000 2.388 334 W HA 0.000 4.660 4.660 0.000 0.000 0.303 334 W CA 0.000 57.349 57.345 0.006 0.000 1.226 334 W CB 0.000 29.465 29.460 0.008 0.000 1.126 334 W HN 0.000 nan 8.180 nan 0.000 0.535