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 1cdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVGKVIKCK AAVAWEANKP LVIEEIEVDV PHANEIRIKI IATGVCHTDL DATA SEQUENCE YHLFEGKHKD GFPVVLGHEG AGIVESVGPG VTEFQPGEKV IPLFISQCGE DATA SEQUENCE CRFCQSPKTN QCVKGWANES PDVMSPKETR FTCKGRKVLQ FLGTSTFSQY DATA SEQUENCE TVVNQIAVAK IDPSAPLDTV CLLGCGVSTG FGAAVNTAKV EPGSTCAVFG DATA SEQUENCE LGAVGLAAVM GCHSAGAKRI IAVDLNPDKF EKAKVFGATD FVNPNDHSEP DATA SEQUENCE ISQVLSKMTN GGVDFSLECV GNVGVMRNAL ESCLKGWGVS VLVGWTDLHD DATA SEQUENCE VATRPIQLIA GRTWKGSMFG GFKGKDGVPK MVKAYLDKKV KLDEFITHRM DATA SEQUENCE PLESVNDAID LMKHGKCIRT VLSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.814 112.724 114.554 -0.027 0.000 2.959 2 T HA 0.373 4.723 4.350 0.001 0.000 0.254 2 T C 0.457 175.129 174.700 -0.048 0.000 1.003 2 T CA 0.554 62.617 62.100 -0.061 0.000 0.950 2 T CB -0.145 68.647 68.868 -0.126 0.000 1.090 2 T HN 0.313 nan 8.240 nan 0.000 0.503 3 V N 2.605 122.506 119.914 -0.021 0.000 2.617 3 V HA 0.402 4.522 4.120 0.001 0.000 0.304 3 V C 1.783 177.872 176.094 -0.008 0.000 1.040 3 V CA 1.138 63.433 62.300 -0.008 0.000 1.149 3 V CB -0.377 31.450 31.823 0.007 0.000 0.914 3 V HN 0.867 nan 8.190 nan 0.000 0.487 4 G N 3.669 112.467 108.800 -0.003 0.000 2.184 4 G HA2 -0.248 3.713 3.960 0.001 0.000 0.264 4 G HA3 -0.248 3.713 3.960 0.001 0.000 0.264 4 G C 0.085 174.981 174.900 -0.006 0.000 0.975 4 G CA 0.546 45.645 45.100 -0.001 0.000 0.642 4 G HN 0.673 nan 8.290 nan 0.000 0.536 5 K N -0.468 119.922 120.400 -0.016 0.000 2.340 5 K HA 0.672 4.992 4.320 0.001 0.000 0.244 5 K C 0.125 176.708 176.600 -0.028 0.000 0.973 5 K CA -1.039 55.236 56.287 -0.021 0.000 0.828 5 K CB 2.799 35.281 32.500 -0.029 0.000 1.226 5 K HN 0.016 nan 8.250 nan 0.000 0.437 6 V N 2.750 122.653 119.914 -0.018 0.000 2.715 6 V HA 0.168 4.289 4.120 0.001 0.000 0.299 6 V C 0.256 176.319 176.094 -0.051 0.000 1.054 6 V CA -0.139 62.152 62.300 -0.015 0.000 1.077 6 V CB 0.512 32.338 31.823 0.005 0.000 0.972 6 V HN 0.556 nan 8.190 nan 0.000 0.484 7 I N 4.699 125.222 120.570 -0.078 0.000 2.412 7 I HA 0.410 4.580 4.170 0.001 0.000 0.296 7 I C 0.146 176.210 176.117 -0.087 0.000 0.987 7 I CA -0.551 60.665 61.300 -0.141 0.000 1.180 7 I CB 1.466 39.275 38.000 -0.318 0.000 1.340 7 I HN 0.454 nan 8.210 nan 0.000 0.455 8 K N 6.343 126.700 120.400 -0.072 0.000 2.235 8 K HA 0.614 4.935 4.320 0.001 0.000 0.266 8 K C -1.049 175.535 176.600 -0.028 0.000 0.980 8 K CA -0.223 56.041 56.287 -0.039 0.000 0.849 8 K CB 1.502 33.990 32.500 -0.021 0.000 1.098 8 K HN 0.902 nan 8.250 nan 0.000 0.445 9 C N 0.897 120.186 119.300 -0.019 0.000 3.314 9 C HA 0.564 5.025 4.460 0.001 0.000 0.344 9 C C -1.137 173.844 174.990 -0.015 0.000 1.461 9 C CA -1.200 57.833 59.018 0.024 0.000 1.249 9 C CB 0.929 28.748 27.740 0.132 0.000 1.632 9 C HN 0.757 nan 8.230 nan 0.000 0.452 10 K N 1.091 121.489 120.400 -0.003 0.000 2.172 10 K HA 0.736 5.056 4.320 0.001 0.000 0.276 10 K C -0.285 176.276 176.600 -0.065 0.000 1.013 10 K CA 0.201 56.470 56.287 -0.030 0.000 0.913 10 K CB 1.700 34.191 32.500 -0.015 0.000 1.055 10 K HN 1.090 nan 8.250 nan 0.000 0.461 11 A N 1.231 123.998 122.820 -0.088 0.000 2.574 11 A HA 0.643 4.963 4.320 0.001 0.000 0.297 11 A C -1.442 176.104 177.584 -0.064 0.000 1.062 11 A CA -0.825 51.149 52.037 -0.107 0.000 0.686 11 A CB 1.640 20.486 19.000 -0.257 0.000 1.285 11 A HN 0.681 nan 8.150 nan 0.000 0.403 12 A N 1.455 124.269 122.820 -0.010 0.000 2.343 12 A HA 0.576 4.897 4.320 0.001 0.000 0.305 12 A C -0.269 177.310 177.584 -0.008 0.000 1.308 12 A CA -0.211 51.831 52.037 0.008 0.000 0.949 12 A CB -0.348 18.669 19.000 0.029 0.000 1.148 12 A HN 1.216 nan 8.150 nan 0.000 0.545 13 V N 2.179 122.038 119.914 -0.091 0.000 2.472 13 V HA 0.596 4.717 4.120 0.001 0.000 0.290 13 V C 0.628 176.580 176.094 -0.236 0.000 1.037 13 V CA -0.255 61.896 62.300 -0.247 0.000 0.908 13 V CB 1.527 33.046 31.823 -0.506 0.000 0.985 13 V HN 0.999 nan 8.190 nan 0.000 0.454 14 A N 3.745 126.442 122.820 -0.206 0.000 2.322 14 A HA 0.409 4.730 4.320 0.001 0.000 0.327 14 A C 0.204 177.771 177.584 -0.027 0.000 1.394 14 A CA -0.501 51.505 52.037 -0.053 0.000 0.921 14 A CB -0.092 18.929 19.000 0.035 0.000 1.153 14 A HN 0.979 nan 8.150 nan 0.000 0.523 15 W N 1.576 122.923 121.300 0.079 0.000 2.402 15 W HA 0.026 4.687 4.660 0.001 0.000 0.286 15 W C 1.256 177.804 176.519 0.048 0.000 1.221 15 W CA 1.468 58.856 57.345 0.072 0.000 1.257 15 W CB 0.338 29.812 29.460 0.023 0.000 1.120 15 W HN 0.792 nan 8.180 nan 0.000 0.551 16 E N -1.603 118.652 120.200 0.090 0.000 2.437 16 E HA 0.591 4.941 4.350 0.001 0.000 0.280 16 E C -0.878 175.234 176.600 -0.814 0.000 1.044 16 E CA -1.105 55.062 56.400 -0.388 0.000 0.826 16 E CB 0.843 30.413 29.700 -0.216 0.000 1.358 16 E HN -0.184 nan 8.360 nan 0.000 0.459 17 A N 1.028 122.937 122.820 -1.518 0.000 2.429 17 A HA 0.151 4.472 4.320 0.001 0.000 0.242 17 A C 0.716 178.054 177.584 -0.411 0.000 1.088 17 A CA 0.751 52.156 52.037 -1.054 0.000 0.784 17 A CB -0.535 17.941 19.000 -0.873 0.000 1.038 17 A HN 1.007 nan 8.150 nan 0.000 0.501 18 N N -1.667 116.905 118.700 -0.212 0.000 2.690 18 N HA -0.176 4.564 4.740 0.001 0.000 0.249 18 N C -0.351 175.198 175.510 0.065 0.000 1.125 18 N CA 1.475 54.553 53.050 0.047 0.000 0.794 18 N CB -0.760 37.752 38.487 0.042 0.000 1.152 18 N HN 0.684 nan 8.380 nan 0.000 0.571 19 K N 0.388 120.773 120.400 -0.026 0.000 2.203 19 K HA 0.436 4.756 4.320 0.001 0.000 0.251 19 K C -2.549 174.080 176.600 0.048 0.000 0.944 19 K CA -1.556 54.744 56.287 0.022 0.000 0.829 19 K CB 1.512 34.014 32.500 0.003 0.000 1.125 19 K HN -0.092 nan 8.250 nan 0.000 0.430 20 P HA 0.073 nan 4.420 nan 0.000 0.272 20 P C -0.664 176.677 177.300 0.068 0.000 1.223 20 P CA -0.469 62.679 63.100 0.080 0.000 0.784 20 P CB 0.409 32.154 31.700 0.075 0.000 0.923 21 L N 2.110 123.365 121.223 0.053 0.000 2.464 21 L HA 0.223 4.563 4.340 0.001 0.000 0.264 21 L C 0.003 176.914 176.870 0.068 0.000 1.199 21 L CA 0.185 55.056 54.840 0.051 0.000 0.818 21 L CB 0.448 42.527 42.059 0.035 0.000 1.102 21 L HN 0.100 nan 8.230 nan 0.000 0.473 22 V N 3.434 123.401 119.914 0.088 0.000 2.531 22 V HA 0.362 4.482 4.120 0.001 0.000 0.301 22 V C -0.082 176.057 176.094 0.073 0.000 1.034 22 V CA -0.818 61.549 62.300 0.112 0.000 0.865 22 V CB 1.845 33.806 31.823 0.230 0.000 0.995 22 V HN 0.381 nan 8.190 nan 0.000 0.424 23 I N 4.980 125.578 120.570 0.046 0.000 2.505 23 I HA 0.297 4.467 4.170 0.001 0.000 0.287 23 I C 0.533 176.676 176.117 0.044 0.000 1.104 23 I CA 0.435 61.747 61.300 0.021 0.000 1.387 23 I CB -0.061 37.941 38.000 0.004 0.000 1.404 23 I HN 0.659 nan 8.210 nan 0.000 0.528 24 E N 5.519 125.738 120.200 0.032 0.000 2.320 24 E HA 0.418 4.768 4.350 0.001 0.000 0.264 24 E C -0.549 176.056 176.600 0.009 0.000 0.923 24 E CA -0.841 55.592 56.400 0.055 0.000 0.796 24 E CB 2.057 31.819 29.700 0.103 0.000 1.262 24 E HN 0.316 nan 8.360 nan 0.000 0.428 25 E N 1.835 122.050 120.200 0.024 0.000 2.109 25 E HA 0.338 4.689 4.350 0.001 0.000 0.278 25 E C 0.078 176.673 176.600 -0.009 0.000 0.954 25 E CA -0.331 56.069 56.400 -0.000 0.000 0.779 25 E CB 0.885 30.592 29.700 0.013 0.000 1.093 25 E HN 0.425 nan 8.360 nan 0.000 0.401 26 I N -1.422 119.110 120.570 -0.064 0.000 3.023 26 I HA 0.509 4.679 4.170 0.001 0.000 0.312 26 I C -0.126 175.949 176.117 -0.069 0.000 1.056 26 I CA -0.983 60.265 61.300 -0.086 0.000 1.033 26 I CB 1.966 39.822 38.000 -0.239 0.000 1.233 26 I HN 0.079 nan 8.210 nan 0.000 0.462 27 E N 2.254 122.436 120.200 -0.028 0.000 2.166 27 E HA 0.495 4.845 4.350 0.001 0.000 0.275 27 E C -1.356 175.276 176.600 0.052 0.000 0.941 27 E CA -0.859 55.544 56.400 0.006 0.000 0.784 27 E CB 2.695 32.415 29.700 0.033 0.000 1.115 27 E HN 0.423 nan 8.360 nan 0.000 0.399 28 V N 3.382 123.330 119.914 0.056 0.000 2.357 28 V HA 0.083 4.204 4.120 0.001 0.000 0.284 28 V C 0.100 176.258 176.094 0.107 0.000 1.018 28 V CA -0.780 61.622 62.300 0.171 0.000 0.841 28 V CB 1.418 33.340 31.823 0.165 0.000 0.991 28 V HN 0.661 nan 8.190 nan 0.000 0.437 29 D N 2.936 123.412 120.400 0.127 0.000 2.363 29 D HA 0.217 4.857 4.640 0.001 0.000 0.240 29 D C 0.216 176.567 176.300 0.086 0.000 1.236 29 D CA -0.067 53.992 54.000 0.099 0.000 0.927 29 D CB 1.575 42.452 40.800 0.129 0.000 1.150 29 D HN 0.467 nan 8.370 nan 0.000 0.458 30 V N -0.274 119.698 119.914 0.097 0.000 2.775 30 V HA 0.408 4.529 4.120 0.001 0.000 0.299 30 V C -2.142 174.048 176.094 0.159 0.000 1.062 30 V CA -1.434 60.919 62.300 0.088 0.000 1.063 30 V CB 0.609 32.469 31.823 0.061 0.000 0.994 30 V HN 0.509 nan 8.190 nan 0.000 0.483 31 P HA 0.155 nan 4.420 nan 0.000 0.267 31 P C -0.151 177.274 177.300 0.210 0.000 1.209 31 P CA 0.313 63.476 63.100 0.105 0.000 0.763 31 P CB 0.184 31.913 31.700 0.049 0.000 0.816 32 H N 1.090 120.153 119.070 -0.011 0.000 2.309 32 H HA 0.356 4.912 4.556 0.001 0.000 0.341 32 H C 0.787 176.112 175.328 -0.004 0.000 1.677 32 H CA -1.139 54.904 56.048 -0.009 0.000 1.440 32 H CB 0.483 30.237 29.762 -0.014 0.000 1.693 32 H HN 0.499 nan 8.280 nan 0.000 0.608 33 A N 0.441 123.345 122.820 0.140 0.000 2.567 33 A HA -0.073 4.248 4.320 0.001 0.000 0.240 33 A C 0.474 178.095 177.584 0.062 0.000 1.053 33 A CA 0.485 52.566 52.037 0.073 0.000 0.755 33 A CB -0.845 18.184 19.000 0.048 0.000 0.978 33 A HN 0.995 nan 8.150 nan 0.000 0.507 34 N N -0.125 118.606 118.700 0.052 0.000 2.741 34 N HA -0.178 4.563 4.740 0.001 0.000 0.251 34 N C -0.390 175.143 175.510 0.038 0.000 1.112 34 N CA 1.466 54.545 53.050 0.048 0.000 0.750 34 N CB -0.975 37.534 38.487 0.037 0.000 1.119 34 N HN 0.887 nan 8.380 nan 0.000 0.561 35 E N 0.067 120.286 120.200 0.031 0.000 2.235 35 E HA 0.568 4.918 4.350 0.001 0.000 0.265 35 E C -0.242 176.350 176.600 -0.013 0.000 0.940 35 E CA -0.836 55.559 56.400 -0.007 0.000 0.819 35 E CB 1.587 31.271 29.700 -0.027 0.000 1.206 35 E HN 0.010 nan 8.360 nan 0.000 0.409 36 I N 1.684 122.214 120.570 -0.067 0.000 2.465 36 I HA 0.353 4.523 4.170 0.001 0.000 0.291 36 I C -0.255 175.824 176.117 -0.063 0.000 1.014 36 I CA -0.613 60.631 61.300 -0.094 0.000 1.093 36 I CB 1.531 39.372 38.000 -0.266 0.000 1.267 36 I HN 0.434 nan 8.210 nan 0.000 0.431 37 R N 6.166 126.660 120.500 -0.010 0.000 2.255 37 R HA 0.732 5.072 4.340 0.001 0.000 0.326 37 R C -1.179 175.165 176.300 0.073 0.000 0.986 37 R CA -0.341 55.788 56.100 0.048 0.000 0.847 37 R CB 0.962 31.306 30.300 0.073 0.000 1.111 37 R HN 0.586 nan 8.270 nan 0.000 0.452 38 I N 3.693 124.315 120.570 0.087 0.000 2.465 38 I HA 0.276 4.447 4.170 0.001 0.000 0.291 38 I C -0.293 175.840 176.117 0.026 0.000 1.014 38 I CA -0.857 60.469 61.300 0.043 0.000 1.093 38 I CB 2.061 40.037 38.000 -0.039 0.000 1.267 38 I HN 0.449 nan 8.210 nan 0.000 0.431 39 K N 6.906 127.250 120.400 -0.093 0.000 2.284 39 K HA 0.342 4.663 4.320 0.001 0.000 0.287 39 K C -0.579 175.856 176.600 -0.275 0.000 1.081 39 K CA -0.578 55.426 56.287 -0.471 0.000 0.910 39 K CB 0.551 32.784 32.500 -0.444 0.000 1.088 39 K HN 0.449 nan 8.250 nan 0.000 0.478 40 I N 6.781 127.200 120.570 -0.252 0.000 2.452 40 I HA -0.051 4.120 4.170 0.001 0.000 0.287 40 I C 1.298 177.339 176.117 -0.127 0.000 1.079 40 I CA -0.004 61.218 61.300 -0.129 0.000 1.387 40 I CB 0.617 38.581 38.000 -0.060 0.000 1.404 40 I HN 0.720 nan 8.210 nan 0.000 0.522 41 I N 4.652 125.171 120.570 -0.085 0.000 3.035 41 I HA 0.190 4.361 4.170 0.001 0.000 0.271 41 I C 0.950 177.041 176.117 -0.043 0.000 1.190 41 I CA 0.538 61.798 61.300 -0.066 0.000 1.472 41 I CB -0.326 37.646 38.000 -0.047 0.000 1.116 41 I HN 0.604 nan 8.210 nan 0.000 0.443 42 A N -0.284 122.518 122.820 -0.031 0.000 2.594 42 A HA 0.645 4.965 4.320 0.001 0.000 0.296 42 A C -0.589 176.994 177.584 -0.001 0.000 1.061 42 A CA -0.316 51.710 52.037 -0.018 0.000 0.689 42 A CB 1.791 20.782 19.000 -0.015 0.000 1.280 42 A HN 0.003 nan 8.150 nan 0.000 0.406 43 T N 0.494 115.055 114.554 0.013 0.000 3.105 43 T HA 0.618 4.968 4.350 0.001 0.000 0.321 43 T C 0.242 174.974 174.700 0.052 0.000 1.135 43 T CA 0.403 62.535 62.100 0.052 0.000 1.053 43 T CB 0.965 69.920 68.868 0.144 0.000 1.133 43 T HN 1.806 nan 8.240 nan 0.000 0.463 44 G N 1.885 110.709 108.800 0.040 0.000 2.580 44 G HA2 0.577 4.538 3.960 0.001 0.000 0.278 44 G HA3 0.577 4.538 3.960 0.001 0.000 0.278 44 G C -0.736 174.217 174.900 0.089 0.000 1.212 44 G CA -0.438 44.684 45.100 0.037 0.000 0.939 44 G HN 0.784 nan 8.290 nan 0.000 0.513 45 V N -0.215 119.750 119.914 0.085 0.000 2.417 45 V HA 0.398 4.518 4.120 0.001 0.000 0.291 45 V C 0.083 176.230 176.094 0.089 0.000 1.024 45 V CA -0.881 61.509 62.300 0.150 0.000 0.861 45 V CB 0.912 32.810 31.823 0.126 0.000 0.985 45 V HN 0.909 nan 8.190 nan 0.000 0.436 46 C N 3.627 122.958 119.300 0.052 0.000 2.399 46 C HA 0.522 4.983 4.460 0.001 0.000 0.348 46 C C 1.876 176.984 174.990 0.197 0.000 1.183 46 C CA -0.254 58.820 59.018 0.093 0.000 2.023 46 C CB 1.235 28.978 27.740 0.005 0.000 2.361 46 C HN 1.068 nan 8.230 nan 0.000 0.521 47 H N 0.932 120.102 119.070 0.167 0.000 2.491 47 H HA -0.007 4.550 4.556 0.001 0.000 0.290 47 H C 1.714 177.203 175.328 0.268 0.000 1.050 47 H CA 2.456 58.626 56.048 0.204 0.000 1.309 47 H CB 0.254 30.131 29.762 0.193 0.000 1.392 47 H HN 0.776 nan 8.280 nan 0.000 0.554 48 T N 0.073 114.774 114.554 0.244 0.000 2.915 48 T HA -0.121 4.230 4.350 0.001 0.000 0.269 48 T C 1.336 176.200 174.700 0.273 0.000 1.071 48 T CA 1.207 63.453 62.100 0.242 0.000 1.132 48 T CB -0.083 68.843 68.868 0.096 0.000 0.878 48 T HN 0.481 nan 8.240 nan 0.000 0.479 49 D N 1.308 121.844 120.400 0.227 0.000 2.117 49 D HA -0.010 4.630 4.640 0.001 0.000 0.198 49 D C 2.174 178.412 176.300 -0.105 0.000 0.982 49 D CA 0.805 54.803 54.000 -0.004 0.000 0.828 49 D CB -0.093 40.693 40.800 -0.023 0.000 0.967 49 D HN 0.333 nan 8.370 nan 0.000 0.464 50 L N 0.007 121.189 121.223 -0.068 0.000 2.056 50 L HA -0.178 4.162 4.340 0.001 0.000 0.207 50 L C 2.552 179.386 176.870 -0.060 0.000 1.078 50 L CA 0.922 55.702 54.840 -0.100 0.000 0.749 50 L CB -0.840 41.220 42.059 0.001 0.000 0.901 50 L HN 0.067 nan 8.230 nan 0.000 0.433 51 Y N 1.006 121.209 120.300 -0.161 0.000 2.069 51 Y HA -0.389 4.161 4.550 0.001 0.000 0.278 51 Y C 2.950 178.921 175.900 0.119 0.000 1.175 51 Y CA 2.389 60.505 58.100 0.028 0.000 1.134 51 Y CB -0.454 38.104 38.460 0.164 0.000 0.965 51 Y HN 0.223 nan 8.280 nan 0.000 0.498 52 H N -0.489 118.691 119.070 0.182 0.000 2.321 52 H HA -0.157 4.399 4.556 0.001 0.000 0.300 52 H C 2.027 177.349 175.328 -0.011 0.000 1.087 52 H CA 2.113 58.209 56.048 0.081 0.000 1.319 52 H CB -0.584 29.167 29.762 -0.019 0.000 1.379 52 H HN 0.421 nan 8.280 nan 0.000 0.501 53 L N -0.995 120.081 121.223 -0.246 0.000 2.093 53 L HA -0.063 4.277 4.340 0.001 0.000 0.208 53 L C 1.197 177.796 176.870 -0.451 0.000 1.085 53 L CA 1.619 56.205 54.840 -0.423 0.000 0.755 53 L CB -0.394 41.218 42.059 -0.746 0.000 0.904 53 L HN 0.252 nan 8.230 nan 0.000 0.435 54 F N -1.560 118.333 119.950 -0.095 0.000 2.592 54 F HA 0.217 4.745 4.527 0.001 0.000 0.280 54 F C 2.208 177.920 175.800 -0.148 0.000 1.083 54 F CA 0.147 58.084 58.000 -0.105 0.000 1.365 54 F CB -0.293 38.664 39.000 -0.071 0.000 1.100 54 F HN -0.002 nan 8.300 nan 0.000 0.633 55 E N 0.194 120.348 120.200 -0.077 0.000 2.052 55 E HA 0.098 4.449 4.350 0.001 0.000 0.192 55 E C 2.447 178.819 176.600 -0.379 0.000 0.958 55 E CA 0.704 56.939 56.400 -0.275 0.000 0.835 55 E CB -0.712 28.697 29.700 -0.484 0.000 0.811 55 E HN 0.259 nan 8.360 nan 0.000 0.462 56 G N 1.332 109.734 108.800 -0.664 0.000 2.433 56 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 56 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 56 G C 0.355 175.238 174.900 -0.028 0.000 1.186 56 G CA 0.829 45.766 45.100 -0.271 0.000 0.779 56 G HN 0.170 nan 8.290 nan 0.000 0.543 57 K N 0.428 120.810 120.400 -0.030 0.000 3.071 57 K HA -0.228 4.092 4.320 0.001 0.000 0.262 57 K C 0.101 176.838 176.600 0.228 0.000 0.977 57 K CA 0.442 56.766 56.287 0.063 0.000 0.721 57 K CB -1.622 30.852 32.500 -0.043 0.000 1.293 57 K HN 0.682 nan 8.250 nan 0.000 0.475 58 H N 1.880 121.081 119.070 0.218 0.000 3.125 58 H HA -0.026 4.530 4.556 0.001 0.000 0.310 58 H C 0.962 176.475 175.328 0.308 0.000 0.980 58 H CA 1.185 57.375 56.048 0.237 0.000 1.422 58 H CB 0.655 30.567 29.762 0.249 0.000 1.432 58 H HN 0.212 nan 8.280 nan 0.000 0.577 59 K N 3.242 123.516 120.400 -0.209 0.000 2.209 59 K HA -0.118 4.203 4.320 0.001 0.000 0.204 59 K C 0.722 177.400 176.600 0.131 0.000 1.048 59 K CA 1.316 57.596 56.287 -0.011 0.000 0.940 59 K CB 0.345 32.777 32.500 -0.114 0.000 0.729 59 K HN 0.561 nan 8.250 nan 0.000 0.451 60 D N -0.293 120.189 120.400 0.136 0.000 2.339 60 D HA 0.011 4.651 4.640 0.001 0.000 0.217 60 D C 1.180 177.654 176.300 0.290 0.000 1.050 60 D CA 0.388 54.549 54.000 0.268 0.000 0.856 60 D CB 0.489 41.485 40.800 0.328 0.000 0.922 60 D HN 0.271 nan 8.370 nan 0.000 0.518 61 G N -0.384 108.614 108.800 0.330 0.000 3.448 61 G HA2 0.228 4.188 3.960 0.001 0.000 0.261 61 G HA3 0.228 4.188 3.960 0.001 0.000 0.261 61 G C -0.131 174.571 174.900 -0.330 0.000 1.173 61 G CA -0.174 44.949 45.100 0.038 0.000 0.835 61 G HN -0.002 nan 8.290 nan 0.000 0.534 62 F N 0.220 120.255 119.950 0.141 0.000 2.599 62 F HA 0.478 5.005 4.527 0.001 0.000 0.311 62 F C -2.043 173.802 175.800 0.076 0.000 1.076 62 F CA -2.379 55.667 58.000 0.077 0.000 0.937 62 F CB 2.264 41.289 39.000 0.042 0.000 1.282 62 F HN -0.179 nan 8.300 nan 0.000 0.460 63 P HA 0.406 nan 4.420 nan 0.000 0.274 63 P C -1.287 175.985 177.300 -0.046 0.000 1.237 63 P CA -0.306 62.860 63.100 0.110 0.000 0.793 63 P CB 2.409 34.056 31.700 -0.089 0.000 0.977 64 V N 1.408 121.258 119.914 -0.108 0.000 3.120 64 V HA 0.262 4.382 4.120 0.001 0.000 0.303 64 V C -1.204 174.803 176.094 -0.145 0.000 1.238 64 V CA -0.817 61.399 62.300 -0.141 0.000 1.008 64 V CB 2.674 34.370 31.823 -0.211 0.000 1.064 64 V HN 0.246 nan 8.190 nan 0.000 0.434 65 V N 6.813 126.683 119.914 -0.073 0.000 2.333 65 V HA 0.454 4.574 4.120 0.001 0.000 0.274 65 V C 0.391 176.405 176.094 -0.134 0.000 1.028 65 V CA -0.241 62.037 62.300 -0.037 0.000 0.851 65 V CB 1.056 32.957 31.823 0.131 0.000 1.000 65 V HN 0.721 nan 8.190 nan 0.000 0.456 66 L N 3.765 124.790 121.223 -0.329 0.000 2.505 66 L HA 0.830 5.170 4.340 0.001 0.000 0.226 66 L C 0.873 177.172 176.870 -0.951 0.000 1.211 66 L CA 0.120 54.550 54.840 -0.683 0.000 0.828 66 L CB 0.393 41.945 42.059 -0.844 0.000 1.331 66 L HN 0.839 nan 8.230 nan 0.000 0.513 67 G N 0.154 108.351 108.800 -1.005 0.000 3.233 67 G HA2 0.015 3.975 3.960 0.001 0.000 0.686 67 G HA3 0.015 3.975 3.960 0.001 0.000 0.686 67 G C -0.633 174.183 174.900 -0.140 0.000 1.153 67 G CA -0.189 44.389 45.100 -0.870 0.000 0.853 67 G HN 1.156 nan 8.290 nan 0.000 0.582 68 H N 0.239 119.224 119.070 -0.142 0.000 3.377 68 H HA 0.395 4.951 4.556 0.001 0.000 0.243 68 H C -0.131 175.195 175.328 -0.002 0.000 1.264 68 H CA 0.265 56.260 56.048 -0.089 0.000 1.021 68 H CB 0.330 29.974 29.762 -0.198 0.000 2.781 68 H HN 0.622 nan 8.280 nan 0.000 0.643 69 E N 0.947 121.063 120.200 -0.140 0.000 4.230 69 E HA 0.367 4.718 4.350 0.001 0.000 0.218 69 E C -0.472 176.120 176.600 -0.013 0.000 1.140 69 E CA -0.344 56.015 56.400 -0.069 0.000 1.405 69 E CB 0.428 30.036 29.700 -0.153 0.000 1.193 69 E HN 0.586 nan 8.360 nan 0.000 0.423 70 G N 0.301 109.104 108.800 0.006 0.000 2.820 70 G HA2 0.849 4.809 3.960 0.001 0.000 0.291 70 G HA3 0.849 4.809 3.960 0.001 0.000 0.291 70 G C -1.086 173.810 174.900 -0.007 0.000 1.323 70 G CA -0.345 44.760 45.100 0.008 0.000 1.055 70 G HN 0.260 nan 8.290 nan 0.000 0.520 71 A N -1.403 121.407 122.820 -0.016 0.000 2.517 71 A HA 0.921 5.241 4.320 0.001 0.000 0.297 71 A C -0.087 177.479 177.584 -0.031 0.000 1.050 71 A CA 0.220 52.243 52.037 -0.023 0.000 0.694 71 A CB 1.581 20.568 19.000 -0.022 0.000 1.277 71 A HN 2.014 nan 8.150 nan 0.000 0.400 72 G N -0.034 108.745 108.800 -0.035 0.000 2.815 72 G HA2 0.634 4.595 3.960 0.001 0.000 0.305 72 G HA3 0.634 4.595 3.960 0.001 0.000 0.305 72 G C -1.565 173.316 174.900 -0.031 0.000 1.277 72 G CA -0.557 44.516 45.100 -0.045 0.000 0.795 72 G HN 0.770 nan 8.290 nan 0.000 0.528 73 I N 0.593 121.142 120.570 -0.034 0.000 2.465 73 I HA 0.346 4.516 4.170 0.001 0.000 0.291 73 I C 0.047 176.165 176.117 0.001 0.000 1.014 73 I CA -0.997 60.299 61.300 -0.006 0.000 1.093 73 I CB 2.258 40.259 38.000 0.002 0.000 1.267 73 I HN 0.136 nan 8.210 nan 0.000 0.431 74 V N 5.841 125.763 119.914 0.015 0.000 2.599 74 V HA -0.029 4.091 4.120 0.001 0.000 0.300 74 V C 1.183 177.312 176.094 0.060 0.000 1.034 74 V CA 0.423 62.734 62.300 0.019 0.000 1.115 74 V CB 0.873 32.720 31.823 0.041 0.000 0.934 74 V HN 0.868 nan 8.190 nan 0.000 0.485 75 E N 2.695 122.946 120.200 0.084 0.000 2.206 75 E HA 0.077 4.428 4.350 0.001 0.000 0.195 75 E C 0.543 177.190 176.600 0.079 0.000 0.935 75 E CA 1.012 57.484 56.400 0.120 0.000 0.875 75 E CB 1.031 30.870 29.700 0.232 0.000 0.841 75 E HN 0.865 nan 8.360 nan 0.000 0.477 76 S N -0.445 115.294 115.700 0.064 0.000 2.578 76 S HA 0.488 4.958 4.470 0.001 0.000 0.272 76 S C -0.703 173.924 174.600 0.046 0.000 1.145 76 S CA -0.459 57.772 58.200 0.051 0.000 0.835 76 S CB 1.448 64.671 63.200 0.038 0.000 1.104 76 S HN 0.168 nan 8.310 nan 0.000 0.458 77 V N -0.511 119.435 119.914 0.053 0.000 2.864 77 V HA 1.021 5.141 4.120 0.001 0.000 0.314 77 V C 0.584 176.711 176.094 0.054 0.000 1.073 77 V CA -0.093 62.241 62.300 0.058 0.000 0.956 77 V CB 1.106 32.985 31.823 0.093 0.000 1.023 77 V HN 1.451 nan 8.190 nan 0.000 0.435 78 G N 1.962 110.795 108.800 0.055 0.000 2.580 78 G HA2 0.619 4.579 3.960 0.001 0.000 0.278 78 G HA3 0.619 4.579 3.960 0.001 0.000 0.278 78 G C -2.486 172.444 174.900 0.051 0.000 1.212 78 G CA -1.467 43.667 45.100 0.057 0.000 0.939 78 G HN 0.794 nan 8.290 nan 0.000 0.513 79 P HA 0.121 nan 4.420 nan 0.000 0.268 79 P C 0.850 178.172 177.300 0.036 0.000 1.208 79 P CA 1.294 64.413 63.100 0.032 0.000 0.777 79 P CB 0.839 32.551 31.700 0.020 0.000 0.875 80 G N 0.183 109.002 108.800 0.030 0.000 2.179 80 G HA2 -0.195 3.765 3.960 0.001 0.000 0.260 80 G HA3 -0.195 3.765 3.960 0.001 0.000 0.260 80 G C -0.098 174.826 174.900 0.039 0.000 0.977 80 G CA 0.044 45.162 45.100 0.029 0.000 0.641 80 G HN 0.547 nan 8.290 nan 0.000 0.533 81 V N 1.366 121.312 119.914 0.053 0.000 2.394 81 V HA 0.670 4.790 4.120 0.001 0.000 0.282 81 V C 1.163 177.292 176.094 0.057 0.000 1.031 81 V CA 0.665 63.011 62.300 0.077 0.000 0.881 81 V CB 1.405 33.301 31.823 0.123 0.000 0.982 81 V HN 0.728 nan 8.190 nan 0.000 0.451 82 T N -0.773 113.799 114.554 0.029 0.000 2.986 82 T HA 0.116 4.467 4.350 0.001 0.000 0.264 82 T C 1.124 175.792 174.700 -0.054 0.000 0.964 82 T CA 0.326 62.425 62.100 -0.002 0.000 0.895 82 T CB 0.300 69.161 68.868 -0.013 0.000 1.163 82 T HN 0.556 nan 8.240 nan 0.000 0.517 83 E N 0.057 120.184 120.200 -0.120 0.000 2.158 83 E HA 0.138 4.488 4.350 0.001 0.000 0.191 83 E C -0.676 175.649 176.600 -0.457 0.000 0.982 83 E CA 0.492 56.684 56.400 -0.346 0.000 0.823 83 E CB 0.180 29.543 29.700 -0.562 0.000 0.766 83 E HN 0.523 nan 8.360 nan 0.000 0.468 84 F N 0.882 120.835 119.950 0.006 0.000 2.492 84 F HA 0.333 4.861 4.527 0.001 0.000 0.327 84 F C -0.040 175.767 175.800 0.012 0.000 1.079 84 F CA -0.763 57.242 58.000 0.009 0.000 0.967 84 F CB 1.692 40.697 39.000 0.009 0.000 1.169 84 F HN -0.101 nan 8.300 nan 0.000 0.472 85 Q N 1.149 121.074 119.800 0.208 0.000 2.416 85 Q HA 0.572 4.913 4.340 0.001 0.000 0.281 85 Q C -3.159 172.909 176.000 0.112 0.000 1.067 85 Q CA -2.670 53.207 55.803 0.124 0.000 0.809 85 Q CB 2.086 30.868 28.738 0.074 0.000 1.418 85 Q HN 0.217 nan 8.270 nan 0.000 0.411 86 P HA -0.016 nan 4.420 nan 0.000 0.261 86 P C 0.606 177.945 177.300 0.065 0.000 1.173 86 P CA 2.200 65.342 63.100 0.071 0.000 0.760 86 P CB 0.288 32.023 31.700 0.059 0.000 0.783 87 G N 1.623 110.459 108.800 0.061 0.000 2.213 87 G HA2 -0.214 3.746 3.960 0.001 0.000 0.236 87 G HA3 -0.214 3.746 3.960 0.001 0.000 0.236 87 G C 0.046 174.979 174.900 0.056 0.000 0.991 87 G CA -0.354 44.778 45.100 0.052 0.000 0.629 87 G HN 0.551 nan 8.290 nan 0.000 0.517 88 E N 0.860 121.106 120.200 0.077 0.000 2.343 88 E HA 0.424 4.775 4.350 0.001 0.000 0.269 88 E C 0.085 176.733 176.600 0.080 0.000 1.047 88 E CA -0.349 56.105 56.400 0.091 0.000 0.874 88 E CB 0.795 30.581 29.700 0.143 0.000 1.033 88 E HN 0.267 nan 8.360 nan 0.000 0.409 89 K N 1.662 122.105 120.400 0.072 0.000 2.276 89 K HA 0.263 4.584 4.320 0.001 0.000 0.283 89 K C -0.240 176.401 176.600 0.067 0.000 1.044 89 K CA -0.344 55.974 56.287 0.052 0.000 0.944 89 K CB 0.922 33.447 32.500 0.043 0.000 1.012 89 K HN 0.300 nan 8.250 nan 0.000 0.472 90 V N 0.077 120.008 119.914 0.028 0.000 3.181 90 V HA 0.652 4.772 4.120 0.001 0.000 0.308 90 V C -0.884 175.200 176.094 -0.018 0.000 1.214 90 V CA -1.093 61.215 62.300 0.014 0.000 1.053 90 V CB 1.863 33.636 31.823 -0.084 0.000 1.069 90 V HN 0.646 nan 8.190 nan 0.000 0.441 91 I N 2.832 123.390 120.570 -0.021 0.000 2.497 91 I HA 0.463 4.633 4.170 0.001 0.000 0.284 91 I C -2.634 173.452 176.117 -0.053 0.000 1.060 91 I CA -1.831 59.453 61.300 -0.027 0.000 1.071 91 I CB 2.825 40.823 38.000 -0.004 0.000 1.216 91 I HN 0.574 nan 8.210 nan 0.000 0.442 92 P HA 0.295 nan 4.420 nan 0.000 0.272 92 P C -1.171 176.074 177.300 -0.092 0.000 1.230 92 P CA -0.145 62.902 63.100 -0.088 0.000 0.788 92 P CB 1.217 32.872 31.700 -0.074 0.000 0.949 93 L N 1.610 122.748 121.223 -0.141 0.000 2.381 93 L HA 0.423 4.763 4.340 0.001 0.000 0.268 93 L C 1.349 178.098 176.870 -0.202 0.000 0.997 93 L CA -0.857 53.821 54.840 -0.271 0.000 0.818 93 L CB 1.530 43.351 42.059 -0.397 0.000 1.310 93 L HN 0.340 nan 8.230 nan 0.000 0.416 94 F N 1.268 121.048 119.950 -0.284 0.000 2.811 94 F HA 0.391 4.919 4.527 0.001 0.000 0.301 94 F C 0.386 176.154 175.800 -0.053 0.000 1.151 94 F CA -0.601 57.299 58.000 -0.167 0.000 1.412 94 F CB -0.340 38.516 39.000 -0.240 0.000 1.113 94 F HN 0.185 nan 8.300 nan 0.000 0.579 95 I N -2.112 118.160 120.570 -0.496 0.000 2.828 95 I HA 0.683 4.853 4.170 0.001 0.000 0.302 95 I C -0.464 175.472 176.117 -0.302 0.000 1.101 95 I CA -1.099 59.959 61.300 -0.404 0.000 1.031 95 I CB 2.135 39.819 38.000 -0.528 0.000 1.231 95 I HN -0.206 nan 8.210 nan 0.000 0.427 96 S N 2.441 118.005 115.700 -0.226 0.000 2.687 96 S HA 0.426 4.896 4.470 0.001 0.000 0.283 96 S C -0.437 174.095 174.600 -0.114 0.000 1.170 96 S CA -0.553 57.556 58.200 -0.151 0.000 1.008 96 S CB 1.306 64.431 63.200 -0.125 0.000 1.026 96 S HN 0.729 nan 8.310 nan 0.000 0.541 97 Q N 0.670 120.430 119.800 -0.066 0.000 3.605 97 Q HA 0.201 4.542 4.340 0.001 0.000 0.222 97 Q C 0.436 176.429 176.000 -0.011 0.000 0.915 97 Q CA -0.362 55.424 55.803 -0.029 0.000 0.731 97 Q CB -0.124 28.606 28.738 -0.013 0.000 1.423 97 Q HN 0.986 nan 8.270 nan 0.000 0.446 98 C N 0.198 119.492 119.300 -0.010 0.000 2.437 98 C HA 0.275 4.736 4.460 0.001 0.000 0.283 98 C C 1.759 176.752 174.990 0.004 0.000 1.424 98 C CA 0.854 59.870 59.018 -0.002 0.000 1.782 98 C CB -1.261 26.477 27.740 -0.003 0.000 1.833 98 C HN 1.033 nan 8.230 nan 0.000 0.532 99 G N 0.245 109.050 108.800 0.008 0.000 2.196 99 G HA2 -0.269 3.691 3.960 0.001 0.000 0.268 99 G HA3 -0.269 3.691 3.960 0.001 0.000 0.268 99 G C 0.812 175.713 174.900 0.003 0.000 0.975 99 G CA 0.942 46.047 45.100 0.008 0.000 0.648 99 G HN 0.633 nan 8.290 nan 0.000 0.538 100 E N -0.818 119.383 120.200 0.002 0.000 2.514 100 E HA 0.136 4.486 4.350 0.001 0.000 0.215 100 E C 1.829 178.421 176.600 -0.013 0.000 0.946 100 E CA 0.573 56.969 56.400 -0.007 0.000 1.038 100 E CB 0.277 29.972 29.700 -0.008 0.000 1.069 100 E HN 0.806 nan 8.360 nan 0.000 0.503 101 C N 1.156 120.456 119.300 -0.000 0.000 2.470 101 C HA 0.370 4.830 4.460 0.001 0.000 0.350 101 C C 2.207 177.158 174.990 -0.064 0.000 1.341 101 C CA -0.633 58.377 59.018 -0.014 0.000 2.440 101 C CB 1.118 28.889 27.740 0.051 0.000 2.295 101 C HN 0.378 nan 8.230 nan 0.000 0.645 102 R N 0.218 120.605 120.500 -0.189 0.000 2.127 102 R HA -0.113 4.228 4.340 0.001 0.000 0.238 102 R C 1.458 177.571 176.300 -0.311 0.000 1.134 102 R CA 1.966 57.876 56.100 -0.316 0.000 0.975 102 R CB -0.747 29.247 30.300 -0.511 0.000 0.865 102 R HN 0.740 nan 8.270 nan 0.000 0.447 103 F N 1.227 121.156 119.950 -0.034 0.000 2.163 103 F HA 0.000 4.528 4.527 0.000 0.000 0.297 103 F C 2.645 178.427 175.800 -0.031 0.000 1.094 103 F CA 0.512 58.491 58.000 -0.036 0.000 1.290 103 F CB -0.709 38.262 39.000 -0.049 0.000 1.017 103 F HN 0.022 nan 8.300 nan 0.000 0.483 104 C N -0.241 119.145 119.300 0.143 0.000 2.432 104 C HA -0.145 4.315 4.460 0.001 0.000 0.280 104 C C 2.593 177.605 174.990 0.038 0.000 1.353 104 C CA 0.847 59.908 59.018 0.073 0.000 1.766 104 C CB -1.192 26.576 27.740 0.047 0.000 1.924 104 C HN 0.503 nan 8.230 nan 0.000 0.509 105 Q N -0.048 119.760 119.800 0.013 0.000 2.378 105 Q HA 0.002 4.342 4.340 0.001 0.000 0.205 105 Q C 1.065 177.062 176.000 -0.005 0.000 0.954 105 Q CA 0.364 56.163 55.803 -0.007 0.000 0.901 105 Q CB 0.062 28.781 28.738 -0.032 0.000 0.981 105 Q HN 0.530 nan 8.270 nan 0.000 0.483 106 S N 1.149 116.853 115.700 0.006 0.000 2.525 106 S HA 0.195 4.666 4.470 0.001 0.000 0.278 106 S C -1.846 172.768 174.600 0.024 0.000 1.234 106 S CA -1.803 56.403 58.200 0.009 0.000 1.058 106 S CB 0.939 64.147 63.200 0.013 0.000 0.983 106 S HN 0.000 nan 8.310 nan 0.000 0.495 107 P HA 0.091 nan 4.420 nan 0.000 0.245 107 P C 0.318 177.626 177.300 0.013 0.000 1.212 107 P CA 0.424 63.532 63.100 0.014 0.000 0.774 107 P CB 0.116 31.821 31.700 0.008 0.000 0.999 108 K N -0.778 119.634 120.400 0.021 0.000 2.418 108 K HA 0.087 4.408 4.320 0.001 0.000 0.195 108 K C 1.065 177.681 176.600 0.027 0.000 1.035 108 K CA 0.587 56.887 56.287 0.022 0.000 1.003 108 K CB 0.208 32.725 32.500 0.029 0.000 0.793 108 K HN 0.139 nan 8.250 nan 0.000 0.494 109 T N 0.144 114.723 114.554 0.041 0.000 2.816 109 T HA 0.161 4.511 4.350 0.001 0.000 0.299 109 T C -1.169 173.552 174.700 0.034 0.000 1.230 109 T CA -0.910 61.214 62.100 0.039 0.000 1.007 109 T CB 1.219 70.135 68.868 0.081 0.000 1.289 109 T HN 0.153 nan 8.240 nan 0.000 0.508 110 N N 1.406 120.111 118.700 0.008 0.000 2.291 110 N HA 0.158 4.899 4.740 0.001 0.000 0.244 110 N C -0.037 175.445 175.510 -0.046 0.000 1.216 110 N CA -0.461 52.594 53.050 0.008 0.000 0.879 110 N CB 0.335 38.844 38.487 0.036 0.000 1.167 110 N HN 0.422 nan 8.380 nan 0.000 0.515 111 Q N 0.377 120.133 119.800 -0.074 0.000 2.396 111 Q HA 0.319 4.660 4.340 0.001 0.000 0.221 111 Q C -0.376 175.545 176.000 -0.131 0.000 1.025 111 Q CA -0.155 55.517 55.803 -0.218 0.000 0.946 111 Q CB 1.768 30.222 28.738 -0.473 0.000 1.224 111 Q HN 0.364 nan 8.270 nan 0.000 0.539 112 C N -0.810 118.352 119.300 -0.229 0.000 3.321 112 C HA 0.436 4.897 4.460 0.001 0.000 0.329 112 C C 1.008 175.931 174.990 -0.112 0.000 1.394 112 C CA -0.287 58.693 59.018 -0.064 0.000 1.291 112 C CB 0.866 28.558 27.740 -0.080 0.000 1.606 112 C HN 0.707 nan 8.230 nan 0.000 0.463 113 V N 0.549 120.477 119.914 0.024 0.000 3.608 113 V HA 0.341 4.461 4.120 0.001 0.000 0.269 113 V C 0.598 176.649 176.094 -0.071 0.000 1.245 113 V CA 0.774 63.074 62.300 -0.001 0.000 1.138 113 V CB -0.817 31.061 31.823 0.092 0.000 0.841 113 V HN 0.683 nan 8.190 nan 0.000 0.451 114 K N 1.434 121.780 120.400 -0.090 0.000 2.168 114 K HA 0.812 5.132 4.320 0.001 0.000 0.239 114 K C 0.269 176.764 176.600 -0.175 0.000 0.999 114 K CA 0.369 56.592 56.287 -0.106 0.000 0.900 114 K CB 1.340 33.798 32.500 -0.070 0.000 1.111 114 K HN 0.693 nan 8.250 nan 0.000 0.452 115 G N 0.533 109.236 108.800 -0.160 0.000 2.515 115 G HA2 -0.143 3.817 3.960 0.001 0.000 0.686 115 G HA3 -0.143 3.817 3.960 0.001 0.000 0.686 115 G C 0.478 175.228 174.900 -0.251 0.000 1.274 115 G CA -0.327 44.646 45.100 -0.212 0.000 0.874 115 G HN 0.654 nan 8.290 nan 0.000 0.631 116 W N -0.283 120.914 121.300 -0.173 0.000 2.325 116 W HA 0.025 4.685 4.660 0.000 0.000 0.299 116 W C 1.946 178.356 176.519 -0.182 0.000 1.215 116 W CA 2.458 59.693 57.345 -0.184 0.000 1.244 116 W CB -1.592 27.730 29.460 -0.231 0.000 1.140 116 W HN 1.349 nan 8.180 nan 0.000 0.523 117 A N 2.114 124.123 122.820 -1.352 0.000 1.978 117 A HA -0.252 4.069 4.320 0.001 0.000 0.220 117 A C 1.642 178.901 177.584 -0.541 0.000 1.170 117 A CA 1.917 53.242 52.037 -1.186 0.000 0.636 117 A CB -1.307 16.863 19.000 -1.383 0.000 0.810 117 A HN 0.525 nan 8.150 nan 0.000 0.448 118 N N -0.529 117.920 118.700 -0.419 0.000 2.383 118 N HA 0.100 4.841 4.740 0.001 0.000 0.192 118 N C 0.969 176.384 175.510 -0.158 0.000 1.141 118 N CA 0.877 53.775 53.050 -0.253 0.000 0.851 118 N CB 0.190 38.547 38.487 -0.217 0.000 0.976 118 N HN 0.869 nan 8.380 nan 0.000 0.465 119 E N -2.147 117.970 120.200 -0.138 0.000 2.879 119 E HA 0.226 4.576 4.350 0.001 0.000 0.206 119 E C -0.262 176.314 176.600 -0.041 0.000 0.969 119 E CA -0.200 56.158 56.400 -0.070 0.000 1.496 119 E CB 0.413 30.085 29.700 -0.048 0.000 1.454 119 E HN -0.095 nan 8.360 nan 0.000 0.750 120 S N 2.597 118.288 115.700 -0.016 0.000 2.128 120 S HA 0.240 4.711 4.470 0.001 0.000 0.157 120 S C -2.120 172.530 174.600 0.084 0.000 1.650 120 S CA -0.955 57.256 58.200 0.018 0.000 1.269 120 S CB 1.434 64.652 63.200 0.031 0.000 1.227 120 S HN 0.181 nan 8.310 nan 0.000 0.405 121 P HA -0.065 nan 4.420 nan 0.000 0.215 121 P C 0.455 177.827 177.300 0.119 0.000 1.157 121 P CA 1.230 64.353 63.100 0.038 0.000 0.859 121 P CB 0.189 31.831 31.700 -0.096 0.000 0.786 122 D N -0.275 120.121 120.400 -0.007 0.000 2.178 122 D HA -0.090 4.550 4.640 0.001 0.000 0.201 122 D C 1.990 178.095 176.300 -0.324 0.000 0.980 122 D CA 0.766 54.705 54.000 -0.102 0.000 0.842 122 D CB -0.772 39.917 40.800 -0.185 0.000 0.948 122 D HN 0.026 nan 8.370 nan 0.000 0.472 123 V N -0.040 119.680 119.914 -0.324 0.000 2.667 123 V HA -0.089 4.031 4.120 0.001 0.000 0.252 123 V C 1.491 177.464 176.094 -0.203 0.000 1.065 123 V CA 0.852 62.988 62.300 -0.272 0.000 1.083 123 V CB -0.446 31.295 31.823 -0.137 0.000 0.692 123 V HN 0.280 nan 8.190 nan 0.000 0.468 124 M N -0.989 118.506 119.600 -0.175 0.000 2.939 124 M HA -0.179 4.302 4.480 0.001 0.000 0.202 124 M C 0.014 175.754 176.300 -0.933 0.000 0.592 124 M CA 0.526 55.471 55.300 -0.592 0.000 0.749 124 M CB -1.751 30.512 32.600 -0.562 0.000 2.692 124 M HN 0.406 nan 8.290 nan 0.000 0.382 125 S N -1.191 114.229 115.700 -0.466 0.000 2.537 125 S HA 0.661 5.132 4.470 0.001 0.000 0.270 125 S C -2.453 172.071 174.600 -0.128 0.000 1.142 125 S CA -0.970 56.987 58.200 -0.405 0.000 0.870 125 S CB 2.592 65.615 63.200 -0.297 0.000 1.112 125 S HN -0.054 nan 8.310 nan 0.000 0.466 126 P HA 0.258 nan 4.420 nan 0.000 0.271 126 P C 0.046 177.319 177.300 -0.045 0.000 1.244 126 P CA -0.261 62.834 63.100 -0.010 0.000 0.793 126 P CB 0.545 32.221 31.700 -0.040 0.000 0.984 127 K N -0.435 119.950 120.400 -0.025 0.000 2.228 127 K HA 0.001 4.321 4.320 0.001 0.000 0.202 127 K C 0.824 177.404 176.600 -0.035 0.000 1.051 127 K CA 0.995 57.269 56.287 -0.021 0.000 0.960 127 K CB 0.127 32.623 32.500 -0.007 0.000 0.743 127 K HN 0.501 nan 8.250 nan 0.000 0.458 128 E N 0.780 120.947 120.200 -0.054 0.000 2.242 128 E HA 0.174 4.524 4.350 0.001 0.000 0.275 128 E C -0.816 175.707 176.600 -0.129 0.000 1.002 128 E CA -0.182 56.175 56.400 -0.072 0.000 0.841 128 E CB 1.924 31.581 29.700 -0.072 0.000 1.109 128 E HN -0.131 nan 8.360 nan 0.000 0.394 129 T N 1.136 115.609 114.554 -0.134 0.000 2.900 129 T HA 0.316 4.666 4.350 0.001 0.000 0.303 129 T C -0.115 174.470 174.700 -0.191 0.000 1.142 129 T CA -0.673 61.304 62.100 -0.204 0.000 1.007 129 T CB 0.935 69.707 68.868 -0.160 0.000 1.156 129 T HN 0.294 nan 8.240 nan 0.000 0.490 130 R N 1.954 122.274 120.500 -0.299 0.000 2.362 130 R HA 0.258 4.598 4.340 0.001 0.000 0.227 130 R C -0.518 175.843 176.300 0.102 0.000 0.905 130 R CA 0.011 56.016 56.100 -0.159 0.000 1.067 130 R CB -0.096 30.068 30.300 -0.227 0.000 1.078 130 R HN 0.404 nan 8.270 nan 0.000 0.516 131 F N 0.648 120.572 119.950 -0.043 0.000 2.421 131 F HA 0.448 4.975 4.527 0.000 0.000 0.337 131 F C 0.653 176.441 175.800 -0.019 0.000 1.105 131 F CA -1.035 56.945 58.000 -0.033 0.000 1.049 131 F CB 1.614 40.580 39.000 -0.056 0.000 1.139 131 F HN -0.320 nan 8.300 nan 0.000 0.479 132 T N 1.743 116.408 114.554 0.185 0.000 2.909 132 T HA 0.527 4.878 4.350 0.001 0.000 0.299 132 T C -1.543 173.208 174.700 0.084 0.000 1.073 132 T CA -0.639 61.531 62.100 0.116 0.000 0.999 132 T CB 2.023 70.951 68.868 0.099 0.000 1.098 132 T HN 0.752 nan 8.240 nan 0.000 0.477 133 C N 3.250 122.621 119.300 0.118 0.000 2.832 133 C HA 0.519 4.980 4.460 0.001 0.000 0.383 133 C C -0.563 174.577 174.990 0.251 0.000 1.046 133 C CA -0.704 58.410 59.018 0.159 0.000 1.242 133 C CB -0.532 27.292 27.740 0.139 0.000 1.693 133 C HN 1.064 nan 8.230 nan 0.000 0.497 134 K N 4.145 124.650 120.400 0.175 0.000 3.096 134 K HA -0.179 4.141 4.320 0.001 0.000 0.266 134 K C 1.026 177.696 176.600 0.116 0.000 1.043 134 K CA 1.117 57.483 56.287 0.132 0.000 0.758 134 K CB -1.567 31.012 32.500 0.132 0.000 1.260 134 K HN 2.026 nan 8.250 nan 0.000 0.481 135 G N -0.060 108.802 108.800 0.103 0.000 2.186 135 G HA2 -0.393 3.568 3.960 0.001 0.000 0.266 135 G HA3 -0.393 3.568 3.960 0.001 0.000 0.266 135 G C 0.080 175.045 174.900 0.108 0.000 0.982 135 G CA 0.941 46.093 45.100 0.087 0.000 0.670 135 G HN 0.437 nan 8.290 nan 0.000 0.533 136 R N 0.267 120.863 120.500 0.160 0.000 2.460 136 R HA 0.424 4.765 4.340 0.001 0.000 0.303 136 R C 0.192 176.589 176.300 0.162 0.000 0.968 136 R CA -0.842 55.373 56.100 0.193 0.000 0.889 136 R CB 0.719 31.219 30.300 0.335 0.000 1.123 136 R HN 0.011 nan 8.270 nan 0.000 0.455 137 K N 2.271 122.747 120.400 0.126 0.000 2.270 137 K HA 0.232 4.553 4.320 0.001 0.000 0.276 137 K C -0.554 176.091 176.600 0.075 0.000 1.023 137 K CA -0.277 56.066 56.287 0.093 0.000 0.955 137 K CB 1.459 34.001 32.500 0.071 0.000 0.975 137 K HN 0.232 nan 8.250 nan 0.000 0.471 138 V N 4.546 124.495 119.914 0.059 0.000 2.531 138 V HA 0.288 4.409 4.120 0.001 0.000 0.301 138 V C 0.298 176.407 176.094 0.025 0.000 1.034 138 V CA -0.969 61.336 62.300 0.008 0.000 0.865 138 V CB 1.485 33.276 31.823 -0.053 0.000 0.995 138 V HN 0.586 nan 8.190 nan 0.000 0.424 139 L N 3.820 125.025 121.223 -0.031 0.000 2.467 139 L HA 0.301 4.641 4.340 0.001 0.000 0.270 139 L C 0.429 177.237 176.870 -0.103 0.000 1.205 139 L CA 0.040 54.829 54.840 -0.084 0.000 0.828 139 L CB 0.249 42.248 42.059 -0.100 0.000 1.101 139 L HN 0.638 nan 8.230 nan 0.000 0.479 140 Q N 1.974 121.651 119.800 -0.205 0.000 2.400 140 Q HA 0.266 4.607 4.340 0.001 0.000 0.255 140 Q C -0.814 175.047 176.000 -0.231 0.000 1.008 140 Q CA -0.671 54.985 55.803 -0.244 0.000 0.841 140 Q CB 1.262 29.737 28.738 -0.439 0.000 1.220 140 Q HN 0.317 nan 8.270 nan 0.000 0.474 141 F N 3.953 123.673 119.950 -0.384 0.000 2.604 141 F HA -0.131 4.396 4.527 0.001 0.000 0.393 141 F C 0.914 176.342 175.800 -0.620 0.000 1.043 141 F CA 0.532 58.210 58.000 -0.536 0.000 1.227 141 F CB 0.132 38.844 39.000 -0.480 0.000 1.016 141 F HN 0.684 nan 8.300 nan 0.000 0.556 142 L N 5.220 125.613 121.223 -1.383 0.000 4.312 142 L HA -0.349 3.991 4.340 0.001 0.000 0.427 142 L C 1.355 177.750 176.870 -0.792 0.000 1.149 142 L CA 0.695 54.544 54.840 -1.651 0.000 0.978 142 L CB -2.345 38.892 42.059 -1.370 0.000 1.963 142 L HN 1.142 nan 8.230 nan 0.000 0.970 143 G N -1.039 107.450 108.800 -0.518 0.000 2.168 143 G HA2 -0.388 3.572 3.960 0.001 0.000 0.263 143 G HA3 -0.388 3.572 3.960 0.001 0.000 0.263 143 G C 0.710 175.484 174.900 -0.210 0.000 0.977 143 G CA 1.431 46.373 45.100 -0.263 0.000 0.659 143 G HN 0.652 nan 8.290 nan 0.000 0.533 144 T N -2.567 111.859 114.554 -0.213 0.000 3.071 144 T HA 0.350 4.701 4.350 0.001 0.000 0.239 144 T C 1.614 176.268 174.700 -0.077 0.000 0.997 144 T CA 1.211 63.240 62.100 -0.118 0.000 1.134 144 T CB -0.416 68.419 68.868 -0.056 0.000 0.928 144 T HN 2.112 nan 8.240 nan 0.000 0.453 145 S N 2.387 118.044 115.700 -0.071 0.000 3.255 145 S HA -0.209 4.261 4.470 0.001 0.000 0.358 145 S C 0.833 175.486 174.600 0.088 0.000 0.915 145 S CA 0.694 58.904 58.200 0.017 0.000 1.335 145 S CB -2.786 60.474 63.200 0.100 0.000 0.938 145 S HN 1.086 nan 8.310 nan 0.000 0.550 146 T N -2.607 111.963 114.554 0.026 0.000 3.113 146 T HA 0.202 4.552 4.350 0.001 0.000 0.256 146 T C 0.553 175.412 174.700 0.265 0.000 1.131 146 T CA -0.001 62.163 62.100 0.106 0.000 1.074 146 T CB -0.367 68.546 68.868 0.076 0.000 0.944 146 T HN 0.470 nan 8.240 nan 0.000 0.516 147 F N 2.854 122.811 119.950 0.012 0.000 2.869 147 F HA 0.606 5.134 4.527 0.000 0.000 0.298 147 F C 0.884 176.658 175.800 -0.045 0.000 1.235 147 F CA -1.444 56.541 58.000 -0.026 0.000 1.402 147 F CB -1.372 37.602 39.000 -0.043 0.000 1.142 147 F HN 0.199 nan 8.300 nan 0.000 0.529 148 S N -0.830 114.950 115.700 0.133 0.000 2.541 148 S HA 0.299 4.770 4.470 0.001 0.000 0.271 148 S C 0.722 175.320 174.600 -0.003 0.000 1.133 148 S CA -0.521 57.685 58.200 0.011 0.000 0.876 148 S CB 1.507 64.670 63.200 -0.062 0.000 1.105 148 S HN 0.327 nan 8.310 nan 0.000 0.470 149 Q N 1.044 120.824 119.800 -0.034 0.000 2.170 149 Q HA -0.037 4.304 4.340 0.001 0.000 0.203 149 Q C -0.623 175.208 176.000 -0.280 0.000 0.976 149 Q CA 1.451 57.182 55.803 -0.120 0.000 0.858 149 Q CB 0.026 28.747 28.738 -0.029 0.000 0.907 149 Q HN 0.675 nan 8.270 nan 0.000 0.433 150 Y N -1.297 119.005 120.300 0.004 0.000 2.442 150 Y HA 0.380 4.931 4.550 0.001 0.000 0.344 150 Y C -0.095 175.901 175.900 0.161 0.000 0.976 150 Y CA -0.649 57.483 58.100 0.052 0.000 1.040 150 Y CB 2.461 40.945 38.460 0.039 0.000 1.228 150 Y HN -0.288 nan 8.280 nan 0.000 0.451 151 T N 1.742 116.481 114.554 0.307 0.000 2.887 151 T HA 0.809 5.159 4.350 0.001 0.000 0.292 151 T C -1.882 172.896 174.700 0.130 0.000 1.087 151 T CA -0.579 61.706 62.100 0.309 0.000 1.009 151 T CB 1.231 70.213 68.868 0.191 0.000 1.203 151 T HN 0.322 nan 8.240 nan 0.000 0.518 152 V N 2.719 122.621 119.914 -0.020 0.000 2.525 152 V HA 0.705 4.826 4.120 0.001 0.000 0.299 152 V C -0.727 175.277 176.094 -0.149 0.000 1.034 152 V CA -0.640 61.610 62.300 -0.083 0.000 0.863 152 V CB 1.525 33.279 31.823 -0.113 0.000 0.999 152 V HN 0.767 nan 8.190 nan 0.000 0.423 153 V N 3.420 123.258 119.914 -0.127 0.000 2.789 153 V HA 0.474 4.595 4.120 0.001 0.000 0.311 153 V C 0.042 176.066 176.094 -0.118 0.000 1.073 153 V CA -0.914 61.306 62.300 -0.135 0.000 0.921 153 V CB 2.243 33.988 31.823 -0.131 0.000 1.009 153 V HN 0.896 nan 8.190 nan 0.000 0.426 154 N N 2.656 121.298 118.700 -0.097 0.000 2.492 154 N HA 0.017 4.757 4.740 0.001 0.000 0.260 154 N C 1.358 176.839 175.510 -0.048 0.000 1.215 154 N CA 0.293 53.306 53.050 -0.061 0.000 0.923 154 N CB 1.391 39.850 38.487 -0.048 0.000 1.092 154 N HN 0.934 nan 8.380 nan 0.000 0.448 155 Q N 3.605 123.406 119.800 0.001 0.000 2.181 155 Q HA -0.180 4.161 4.340 0.001 0.000 0.205 155 Q C 1.690 177.755 176.000 0.109 0.000 0.980 155 Q CA 1.639 57.493 55.803 0.086 0.000 0.862 155 Q CB -0.480 28.388 28.738 0.217 0.000 0.905 155 Q HN 0.837 nan 8.270 nan 0.000 0.429 156 I N -2.475 118.123 120.570 0.046 0.000 3.176 156 I HA 0.164 4.335 4.170 0.001 0.000 0.275 156 I C 1.397 177.507 176.117 -0.012 0.000 1.298 156 I CA 0.830 62.146 61.300 0.026 0.000 1.445 156 I CB -0.084 37.916 38.000 0.000 0.000 1.075 156 I HN 0.158 nan 8.210 nan 0.000 0.482 157 A N 1.144 123.943 122.820 -0.035 0.000 2.630 157 A HA 0.660 4.980 4.320 0.001 0.000 0.290 157 A C 0.055 177.585 177.584 -0.089 0.000 1.267 157 A CA -0.224 51.763 52.037 -0.083 0.000 0.950 157 A CB -0.017 18.928 19.000 -0.091 0.000 1.144 157 A HN 0.191 nan 8.150 nan 0.000 0.527 158 V N 0.115 120.006 119.914 -0.039 0.000 2.686 158 V HA 0.706 4.827 4.120 0.001 0.000 0.306 158 V C -0.114 176.047 176.094 0.113 0.000 1.065 158 V CA -0.522 61.737 62.300 -0.068 0.000 0.894 158 V CB 1.645 33.281 31.823 -0.312 0.000 1.004 158 V HN 0.511 nan 8.190 nan 0.000 0.424 159 A N 3.868 126.739 122.820 0.086 0.000 2.318 159 A HA 0.722 5.043 4.320 0.001 0.000 0.324 159 A C -0.342 177.376 177.584 0.223 0.000 1.170 159 A CA -0.640 51.494 52.037 0.161 0.000 0.810 159 A CB 1.055 20.098 19.000 0.072 0.000 1.198 159 A HN 0.777 nan 8.150 nan 0.000 0.484 160 K N 2.673 123.259 120.400 0.311 0.000 2.174 160 K HA 0.609 4.930 4.320 0.001 0.000 0.275 160 K C -0.525 176.149 176.600 0.123 0.000 1.015 160 K CA -0.280 56.180 56.287 0.288 0.000 0.933 160 K CB 0.458 33.083 32.500 0.208 0.000 1.025 160 K HN 0.743 nan 8.250 nan 0.000 0.463 161 I N -1.178 119.450 120.570 0.097 0.000 3.206 161 I HA 0.360 4.530 4.170 0.001 0.000 0.313 161 I C -0.250 175.897 176.117 0.050 0.000 1.103 161 I CA -1.173 60.161 61.300 0.058 0.000 0.985 161 I CB 1.492 39.519 38.000 0.044 0.000 1.240 161 I HN 0.515 nan 8.210 nan 0.000 0.464 162 D N 2.727 123.152 120.400 0.042 0.000 2.531 162 D HA 0.045 4.685 4.640 0.001 0.000 0.239 162 D C -1.706 174.618 176.300 0.041 0.000 1.144 162 D CA -0.755 53.268 54.000 0.039 0.000 0.869 162 D CB 1.526 42.350 40.800 0.041 0.000 1.160 162 D HN 0.344 nan 8.370 nan 0.000 0.484 163 P HA -0.116 nan 4.420 nan 0.000 0.221 163 P C 0.761 178.081 177.300 0.034 0.000 1.145 163 P CA 1.011 64.132 63.100 0.035 0.000 0.795 163 P CB 0.181 31.899 31.700 0.029 0.000 0.775 164 S N -2.534 113.188 115.700 0.035 0.000 2.582 164 S HA 0.460 4.930 4.470 0.001 0.000 0.234 164 S C 0.808 175.440 174.600 0.053 0.000 0.961 164 S CA -0.548 57.673 58.200 0.036 0.000 0.953 164 S CB -0.438 62.778 63.200 0.027 0.000 0.800 164 S HN 0.056 nan 8.310 nan 0.000 0.471 165 A N 3.601 126.458 122.820 0.061 0.000 2.409 165 A HA 0.533 4.854 4.320 0.001 0.000 0.262 165 A C -2.341 175.290 177.584 0.079 0.000 1.113 165 A CA -1.577 50.513 52.037 0.088 0.000 0.790 165 A CB -0.104 18.941 19.000 0.076 0.000 1.046 165 A HN 0.330 nan 8.150 nan 0.000 0.496 166 P HA 0.158 nan 4.420 nan 0.000 0.277 166 P C 0.620 177.942 177.300 0.036 0.000 1.354 166 P CA -0.119 63.029 63.100 0.081 0.000 0.891 166 P CB 0.567 32.345 31.700 0.129 0.000 1.058 167 L N 1.868 123.103 121.223 0.020 0.000 2.189 167 L HA -0.196 4.145 4.340 0.001 0.000 0.214 167 L C 1.341 178.204 176.870 -0.011 0.000 1.097 167 L CA 1.551 56.390 54.840 -0.001 0.000 0.764 167 L CB -0.725 41.332 42.059 -0.004 0.000 0.900 167 L HN 0.231 nan 8.230 nan 0.000 0.436 168 D N -1.382 119.017 120.400 -0.001 0.000 2.363 168 D HA -0.073 4.567 4.640 0.001 0.000 0.226 168 D C 1.695 177.990 176.300 -0.009 0.000 1.020 168 D CA 0.818 54.818 54.000 -0.001 0.000 0.892 168 D CB 0.281 41.088 40.800 0.011 0.000 0.900 168 D HN 0.247 nan 8.370 nan 0.000 0.531 169 T N -1.575 112.958 114.554 -0.034 0.000 3.115 169 T HA -0.011 4.340 4.350 0.001 0.000 0.256 169 T C 1.950 176.545 174.700 -0.175 0.000 0.970 169 T CA 0.410 62.457 62.100 -0.087 0.000 1.010 169 T CB 0.070 68.879 68.868 -0.097 0.000 1.151 169 T HN 0.064 nan 8.240 nan 0.000 0.479 170 V N 1.983 121.788 119.914 -0.181 0.000 3.026 170 V HA -0.135 3.986 4.120 0.001 0.000 0.265 170 V C 2.543 178.564 176.094 -0.121 0.000 1.121 170 V CA 1.359 63.543 62.300 -0.194 0.000 1.142 170 V CB -2.219 29.532 31.823 -0.120 0.000 0.730 170 V HN 0.795 nan 8.190 nan 0.000 0.503 171 C N -0.439 118.812 119.300 -0.082 0.000 2.409 171 C HA -0.022 4.439 4.460 0.001 0.000 0.284 171 C C 2.387 177.343 174.990 -0.056 0.000 1.354 171 C CA 0.596 59.584 59.018 -0.049 0.000 1.787 171 C CB -1.999 25.724 27.740 -0.029 0.000 1.900 171 C HN 0.578 nan 8.230 nan 0.000 0.520 172 L N 0.059 121.222 121.223 -0.101 0.000 2.191 172 L HA -0.100 4.241 4.340 0.001 0.000 0.212 172 L C 2.534 179.331 176.870 -0.122 0.000 1.103 172 L CA 0.844 55.602 54.840 -0.137 0.000 0.769 172 L CB -0.576 41.343 42.059 -0.233 0.000 0.908 172 L HN 0.267 nan 8.230 nan 0.000 0.438 173 L N -0.018 121.137 121.223 -0.112 0.000 2.465 173 L HA -0.026 4.315 4.340 0.001 0.000 0.224 173 L C 2.468 179.413 176.870 0.124 0.000 1.145 173 L CA 1.324 56.120 54.840 -0.072 0.000 0.834 173 L CB -1.565 40.423 42.059 -0.118 0.000 0.944 173 L HN 0.151 nan 8.230 nan 0.000 0.451 174 G N -2.294 106.576 108.800 0.116 0.000 2.470 174 G HA2 -0.173 3.788 3.960 0.001 0.000 0.220 174 G HA3 -0.173 3.788 3.960 0.001 0.000 0.220 174 G C 1.416 176.564 174.900 0.414 0.000 1.121 174 G CA 1.041 46.251 45.100 0.184 0.000 0.766 174 G HN 0.506 nan 8.290 nan 0.000 0.553 175 C N -2.749 116.810 119.300 0.432 0.000 3.301 175 C HA 0.466 4.926 4.460 0.001 0.000 0.172 175 C C 2.871 178.065 174.990 0.340 0.000 2.629 175 C CA 1.514 60.909 59.018 0.629 0.000 0.959 175 C CB -0.487 27.510 27.740 0.428 0.000 1.292 175 C HN 0.418 nan 8.230 nan 0.000 0.693 176 G N 1.439 110.321 108.800 0.137 0.000 2.681 176 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 176 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 176 G C 1.510 176.362 174.900 -0.080 0.000 1.210 176 G CA 2.444 47.560 45.100 0.026 0.000 0.783 176 G HN 0.690 nan 8.290 nan 0.000 0.609 177 V N 0.373 120.141 119.914 -0.243 0.000 2.427 177 V HA -0.132 3.988 4.120 0.001 0.000 0.248 177 V C 3.065 179.064 176.094 -0.158 0.000 1.051 177 V CA 2.179 64.267 62.300 -0.354 0.000 1.048 177 V CB -0.396 31.059 31.823 -0.613 0.000 0.666 177 V HN 0.375 nan 8.190 nan 0.000 0.456 178 S N -0.445 115.136 115.700 -0.199 0.000 2.383 178 S HA -0.166 4.305 4.470 0.001 0.000 0.227 178 S C 2.108 176.648 174.600 -0.100 0.000 1.026 178 S CA 1.797 59.827 58.200 -0.284 0.000 0.981 178 S CB -0.270 62.421 63.200 -0.848 0.000 0.818 178 S HN 0.694 nan 8.310 nan 0.000 0.472 179 T N 1.330 115.833 114.554 -0.086 0.000 2.643 179 T HA -0.061 4.290 4.350 0.001 0.000 0.264 179 T C 2.016 176.776 174.700 0.101 0.000 1.045 179 T CA 1.449 63.584 62.100 0.058 0.000 1.155 179 T CB -0.972 68.015 68.868 0.198 0.000 0.863 179 T HN 0.518 nan 8.240 nan 0.000 0.420 180 G N 0.581 109.446 108.800 0.109 0.000 2.453 180 G HA2 -0.195 3.765 3.960 0.001 0.000 0.215 180 G HA3 -0.195 3.765 3.960 0.001 0.000 0.215 180 G C 1.400 176.396 174.900 0.161 0.000 1.201 180 G CA 0.654 45.831 45.100 0.128 0.000 0.784 180 G HN 0.438 nan 8.290 nan 0.000 0.545 181 F N 2.314 122.291 119.950 0.045 0.000 2.095 181 F HA -0.041 4.486 4.527 0.000 0.000 0.298 181 F C 2.661 178.495 175.800 0.057 0.000 1.104 181 F CA 1.977 60.023 58.000 0.076 0.000 1.232 181 F CB -0.449 38.616 39.000 0.108 0.000 0.987 181 F HN 0.136 nan 8.300 nan 0.000 0.475 182 G N -0.506 108.470 108.800 0.294 0.000 2.418 182 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 182 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 182 G C 1.806 176.600 174.900 -0.176 0.000 1.158 182 G CA 0.770 45.825 45.100 -0.075 0.000 0.771 182 G HN 0.617 nan 8.290 nan 0.000 0.545 183 A N 0.900 123.687 122.820 -0.055 0.000 1.978 183 A HA 0.244 4.565 4.320 0.001 0.000 0.220 183 A C 2.718 180.262 177.584 -0.068 0.000 1.170 183 A CA 2.296 54.311 52.037 -0.036 0.000 0.636 183 A CB -0.543 18.479 19.000 0.037 0.000 0.810 183 A HN 0.716 nan 8.150 nan 0.000 0.448 184 A N -0.787 121.961 122.820 -0.119 0.000 1.843 184 A HA 0.139 4.459 4.320 0.001 0.000 0.213 184 A C 2.200 179.624 177.584 -0.266 0.000 1.202 184 A CA 1.504 53.436 52.037 -0.175 0.000 0.607 184 A CB -0.865 18.015 19.000 -0.201 0.000 0.847 184 A HN 0.358 nan 8.150 nan 0.000 0.445 185 V N 0.926 120.626 119.914 -0.357 0.000 2.323 185 V HA -0.244 3.877 4.120 0.001 0.000 0.244 185 V C 2.091 178.026 176.094 -0.266 0.000 1.041 185 V CA 2.356 64.445 62.300 -0.351 0.000 1.025 185 V CB -1.188 30.367 31.823 -0.447 0.000 0.656 185 V HN 0.641 nan 8.190 nan 0.000 0.451 186 N N -0.454 118.071 118.700 -0.292 0.000 2.278 186 N HA -0.080 4.660 4.740 0.001 0.000 0.181 186 N C 1.808 177.225 175.510 -0.155 0.000 1.023 186 N CA 1.458 54.353 53.050 -0.259 0.000 0.862 186 N CB -0.190 38.051 38.487 -0.410 0.000 1.003 186 N HN 0.363 nan 8.380 nan 0.000 0.431 187 T N 0.412 114.890 114.554 -0.127 0.000 2.735 187 T HA 0.061 4.411 4.350 0.001 0.000 0.256 187 T C 2.078 176.783 174.700 0.009 0.000 1.042 187 T CA 1.093 63.166 62.100 -0.046 0.000 1.147 187 T CB -0.332 68.523 68.868 -0.021 0.000 0.865 187 T HN 0.248 nan 8.240 nan 0.000 0.421 188 A N 0.874 123.701 122.820 0.011 0.000 1.970 188 A HA 0.117 4.438 4.320 0.001 0.000 0.216 188 A C 0.945 178.571 177.584 0.070 0.000 1.170 188 A CA 0.717 52.819 52.037 0.109 0.000 0.645 188 A CB -0.344 18.733 19.000 0.128 0.000 0.816 188 A HN 0.533 nan 8.150 nan 0.000 0.447 189 K N -0.607 119.729 120.400 -0.107 0.000 3.239 189 K HA -0.110 4.211 4.320 0.001 0.000 0.270 189 K C -0.518 175.834 176.600 -0.414 0.000 1.049 189 K CA 0.353 56.543 56.287 -0.160 0.000 0.769 189 K CB -2.155 30.331 32.500 -0.023 0.000 1.305 189 K HN 0.273 nan 8.250 nan 0.000 0.469 190 V N 1.452 120.919 119.914 -0.745 0.000 2.720 190 V HA -0.110 4.011 4.120 0.001 0.000 0.307 190 V C 1.089 176.794 176.094 -0.648 0.000 1.071 190 V CA 0.808 62.358 62.300 -1.250 0.000 1.199 190 V CB 0.582 31.946 31.823 -0.765 0.000 0.900 190 V HN 0.257 nan 8.190 nan 0.000 0.494 191 E N 6.339 126.234 120.200 -0.508 0.000 2.212 191 E HA 0.390 4.740 4.350 0.001 0.000 0.270 191 E C -2.503 174.032 176.600 -0.108 0.000 0.956 191 E CA -2.128 54.176 56.400 -0.161 0.000 0.825 191 E CB 1.394 31.099 29.700 0.009 0.000 1.167 191 E HN 0.477 nan 8.360 nan 0.000 0.400 192 P HA -0.033 nan 4.420 nan 0.000 0.267 192 P C 0.552 177.827 177.300 -0.041 0.000 1.205 192 P CA 0.690 63.747 63.100 -0.070 0.000 0.765 192 P CB 0.591 32.253 31.700 -0.063 0.000 0.828 193 G N 2.054 110.834 108.800 -0.033 0.000 2.176 193 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 193 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 193 G C 0.375 175.287 174.900 0.021 0.000 0.979 193 G CA 0.349 45.443 45.100 -0.011 0.000 0.641 193 G HN 0.842 nan 8.290 nan 0.000 0.530 194 S N -0.310 115.418 115.700 0.047 0.000 2.661 194 S HA 0.753 5.224 4.470 0.001 0.000 0.265 194 S C 0.271 174.949 174.600 0.129 0.000 1.225 194 S CA 0.635 58.915 58.200 0.134 0.000 0.986 194 S CB 1.689 65.065 63.200 0.294 0.000 1.008 194 S HN 1.632 nan 8.310 nan 0.000 0.565 195 T N -1.600 113.067 114.554 0.187 0.000 2.807 195 T HA 0.699 5.050 4.350 0.001 0.000 0.279 195 T C -0.333 174.487 174.700 0.199 0.000 0.993 195 T CA -0.785 61.398 62.100 0.139 0.000 0.970 195 T CB -0.065 68.862 68.868 0.099 0.000 0.950 195 T HN 0.795 nan 8.240 nan 0.000 0.441 196 C N 1.848 121.229 119.300 0.135 0.000 2.971 196 C HA 1.022 5.483 4.460 0.001 0.000 0.310 196 C C 0.027 175.066 174.990 0.082 0.000 1.285 196 C CA -0.874 58.237 59.018 0.155 0.000 1.593 196 C CB 1.237 29.049 27.740 0.120 0.000 2.076 196 C HN 1.286 nan 8.230 nan 0.000 0.472 197 A N 0.712 123.598 122.820 0.111 0.000 2.408 197 A HA 0.747 5.067 4.320 0.001 0.000 0.295 197 A C -1.430 176.224 177.584 0.116 0.000 1.040 197 A CA -0.249 51.814 52.037 0.044 0.000 0.707 197 A CB 0.977 20.007 19.000 0.051 0.000 1.235 197 A HN 0.756 nan 8.150 nan 0.000 0.418 198 V N 2.812 122.739 119.914 0.022 0.000 2.384 198 V HA 0.459 4.579 4.120 0.001 0.000 0.287 198 V C -1.104 175.029 176.094 0.065 0.000 1.020 198 V CA -0.256 62.120 62.300 0.126 0.000 0.850 198 V CB 0.885 32.771 31.823 0.105 0.000 0.987 198 V HN 0.697 nan 8.190 nan 0.000 0.436 199 F N 3.030 123.042 119.950 0.103 0.000 2.391 199 F HA 0.729 5.256 4.527 0.001 0.000 0.359 199 F C 0.878 176.745 175.800 0.113 0.000 1.122 199 F CA -0.158 57.908 58.000 0.109 0.000 1.120 199 F CB 1.428 40.487 39.000 0.099 0.000 1.142 199 F HN 0.753 nan 8.300 nan 0.000 0.483 200 G N 3.944 112.892 108.800 0.247 0.000 3.338 200 G HA2 -0.113 3.847 3.960 0.001 0.000 0.686 200 G HA3 -0.113 3.847 3.960 0.001 0.000 0.686 200 G C -0.998 174.002 174.900 0.167 0.000 1.053 200 G CA -1.127 44.087 45.100 0.190 0.000 0.852 200 G HN 0.687 nan 8.290 nan 0.000 0.545 201 L N 2.973 124.288 121.223 0.153 0.000 3.030 201 L HA 0.494 4.834 4.340 0.001 0.000 0.252 201 L C 1.463 178.416 176.870 0.139 0.000 1.316 201 L CA 0.047 54.982 54.840 0.159 0.000 0.975 201 L CB 0.218 42.397 42.059 0.200 0.000 1.357 201 L HN 0.779 nan 8.230 nan 0.000 0.534 202 G N -0.424 108.454 108.800 0.131 0.000 2.543 202 G HA2 0.442 4.403 3.960 0.001 0.000 0.267 202 G HA3 0.442 4.403 3.960 0.001 0.000 0.267 202 G C 1.013 176.011 174.900 0.163 0.000 1.406 202 G CA 0.310 45.491 45.100 0.134 0.000 1.048 202 G HN 0.246 nan 8.290 nan 0.000 0.548 203 A N -1.437 121.492 122.820 0.181 0.000 1.933 203 A HA 0.024 4.344 4.320 0.001 0.000 0.218 203 A C 2.494 180.170 177.584 0.153 0.000 1.175 203 A CA 2.069 54.243 52.037 0.228 0.000 0.628 203 A CB -0.686 18.410 19.000 0.158 0.000 0.814 203 A HN 0.462 nan 8.150 nan 0.000 0.444 204 V N -0.182 119.804 119.914 0.121 0.000 2.307 204 V HA -0.153 3.967 4.120 0.001 0.000 0.245 204 V C 2.809 178.981 176.094 0.130 0.000 1.045 204 V CA 1.930 64.297 62.300 0.113 0.000 1.024 204 V CB -1.473 30.428 31.823 0.130 0.000 0.651 204 V HN 0.591 nan 8.190 nan 0.000 0.449 205 G N -0.269 108.614 108.800 0.139 0.000 2.402 205 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 205 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 205 G C 1.591 176.565 174.900 0.122 0.000 1.162 205 G CA 0.718 45.903 45.100 0.141 0.000 0.777 205 G HN 0.456 nan 8.290 nan 0.000 0.539 206 L N 0.598 121.883 121.223 0.103 0.000 2.131 206 L HA -0.028 4.313 4.340 0.001 0.000 0.210 206 L C 3.313 180.129 176.870 -0.090 0.000 1.092 206 L CA 0.869 55.686 54.840 -0.040 0.000 0.759 206 L CB -0.269 41.666 42.059 -0.206 0.000 0.903 206 L HN 0.321 nan 8.230 nan 0.000 0.435 207 A N -0.153 122.754 122.820 0.144 0.000 1.968 207 A HA -0.027 4.293 4.320 0.001 0.000 0.217 207 A C 2.525 180.241 177.584 0.219 0.000 1.169 207 A CA 1.306 53.480 52.037 0.229 0.000 0.638 207 A CB -0.458 18.610 19.000 0.113 0.000 0.812 207 A HN 0.364 nan 8.150 nan 0.000 0.446 208 A N -0.406 122.502 122.820 0.148 0.000 1.898 208 A HA 0.017 4.338 4.320 0.001 0.000 0.216 208 A C 2.192 179.835 177.584 0.099 0.000 1.181 208 A CA 1.679 53.782 52.037 0.110 0.000 0.620 208 A CB -0.865 18.200 19.000 0.109 0.000 0.819 208 A HN 0.339 nan 8.150 nan 0.000 0.442 209 V N -0.225 119.758 119.914 0.116 0.000 2.287 209 V HA -0.338 3.783 4.120 0.001 0.000 0.248 209 V C 2.590 178.794 176.094 0.184 0.000 1.053 209 V CA 2.393 64.771 62.300 0.130 0.000 1.027 209 V CB -0.661 31.252 31.823 0.149 0.000 0.646 209 V HN 0.721 nan 8.190 nan 0.000 0.447 210 M N 0.287 120.030 119.600 0.238 0.000 2.108 210 M HA -0.130 4.351 4.480 0.001 0.000 0.261 210 M C 2.051 178.559 176.300 0.347 0.000 1.066 210 M CA 2.344 57.867 55.300 0.371 0.000 1.107 210 M CB -0.624 32.255 32.600 0.466 0.000 1.356 210 M HN 0.401 nan 8.290 nan 0.000 0.406 211 G N -0.471 108.428 108.800 0.165 0.000 2.418 211 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 211 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 211 G C 1.413 176.188 174.900 -0.208 0.000 1.158 211 G CA 1.112 45.986 45.100 -0.377 0.000 0.771 211 G HN 0.578 nan 8.290 nan 0.000 0.545 212 C N -0.383 118.874 119.300 -0.072 0.000 2.425 212 C HA -0.017 4.443 4.460 0.001 0.000 0.277 212 C C 2.520 177.504 174.990 -0.010 0.000 1.280 212 C CA 1.022 59.999 59.018 -0.067 0.000 1.744 212 C CB -1.119 26.615 27.740 -0.010 0.000 1.989 212 C HN 0.703 nan 8.230 nan 0.000 0.491 213 H N 0.937 120.013 119.070 0.008 0.000 2.326 213 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 213 H C 2.266 177.617 175.328 0.039 0.000 1.081 213 H CA 2.161 58.234 56.048 0.043 0.000 1.334 213 H CB -0.088 29.736 29.762 0.104 0.000 1.385 213 H HN 0.309 nan 8.280 nan 0.000 0.504 214 S N 0.043 115.807 115.700 0.107 0.000 2.368 214 S HA -0.155 4.315 4.470 0.001 0.000 0.225 214 S C 2.268 176.832 174.600 -0.060 0.000 1.030 214 S CA 0.891 59.134 58.200 0.072 0.000 0.999 214 S CB -0.515 62.815 63.200 0.217 0.000 0.844 214 S HN 0.659 nan 8.310 nan 0.000 0.459 215 A N 0.396 123.140 122.820 -0.127 0.000 2.172 215 A HA 0.381 4.701 4.320 0.001 0.000 0.216 215 A C 1.666 179.163 177.584 -0.145 0.000 1.154 215 A CA 1.053 52.996 52.037 -0.157 0.000 0.701 215 A CB -0.899 17.964 19.000 -0.230 0.000 0.789 215 A HN 1.041 nan 8.150 nan 0.000 0.465 216 G N -2.087 106.617 108.800 -0.161 0.000 2.142 216 G HA2 0.144 4.105 3.960 0.001 0.000 0.225 216 G HA3 0.144 4.105 3.960 0.001 0.000 0.225 216 G C 0.331 175.159 174.900 -0.119 0.000 1.015 216 G CA 0.234 45.240 45.100 -0.156 0.000 0.716 216 G HN 1.581 nan 8.290 nan 0.000 0.508 217 A N -0.338 122.416 122.820 -0.109 0.000 2.498 217 A HA 0.607 4.927 4.320 0.001 0.000 0.239 217 A C 1.328 178.893 177.584 -0.032 0.000 1.068 217 A CA 1.397 53.400 52.037 -0.057 0.000 0.766 217 A CB 0.401 19.376 19.000 -0.041 0.000 1.003 217 A HN 0.658 nan 8.150 nan 0.000 0.497 218 K N 0.546 120.942 120.400 -0.006 0.000 2.243 218 K HA 0.031 4.351 4.320 0.001 0.000 0.201 218 K C 0.812 177.415 176.600 0.005 0.000 1.051 218 K CA 0.910 57.196 56.287 -0.000 0.000 0.970 218 K CB 0.081 32.585 32.500 0.007 0.000 0.755 218 K HN 0.688 nan 8.250 nan 0.000 0.465 219 R N 0.588 121.093 120.500 0.009 0.000 2.533 219 R HA 0.373 4.713 4.340 0.001 0.000 0.288 219 R C -1.698 174.593 176.300 -0.014 0.000 1.039 219 R CA -0.484 55.610 56.100 -0.010 0.000 0.909 219 R CB 1.159 31.451 30.300 -0.012 0.000 1.195 219 R HN 0.031 nan 8.270 nan 0.000 0.438 220 I N 6.315 126.855 120.570 -0.051 0.000 2.439 220 I HA 0.346 4.516 4.170 0.001 0.000 0.283 220 I C -0.427 175.594 176.117 -0.161 0.000 1.023 220 I CA -0.628 60.637 61.300 -0.058 0.000 1.100 220 I CB 1.947 39.940 38.000 -0.011 0.000 1.238 220 I HN 0.464 nan 8.210 nan 0.000 0.445 221 I N 5.623 126.099 120.570 -0.156 0.000 2.315 221 I HA 0.493 4.663 4.170 0.001 0.000 0.291 221 I C 0.566 176.543 176.117 -0.234 0.000 1.006 221 I CA -0.325 60.828 61.300 -0.246 0.000 1.265 221 I CB 1.452 39.332 38.000 -0.200 0.000 1.387 221 I HN 0.595 nan 8.210 nan 0.000 0.475 222 A N 6.999 129.647 122.820 -0.286 0.000 2.289 222 A HA 0.700 5.021 4.320 0.001 0.000 0.298 222 A C -0.416 177.110 177.584 -0.097 0.000 1.208 222 A CA -0.402 51.564 52.037 -0.119 0.000 0.845 222 A CB 0.615 19.633 19.000 0.030 0.000 1.125 222 A HN 0.493 nan 8.150 nan 0.000 0.517 223 V N 3.468 123.336 119.914 -0.077 0.000 2.444 223 V HA 0.591 4.711 4.120 0.001 0.000 0.294 223 V C -0.708 175.474 176.094 0.146 0.000 1.022 223 V CA -0.544 61.719 62.300 -0.062 0.000 0.850 223 V CB 1.539 33.044 31.823 -0.531 0.000 0.992 223 V HN 0.968 nan 8.190 nan 0.000 0.426 224 D N 2.640 123.224 120.400 0.306 0.000 2.717 224 D HA 0.361 5.002 4.640 0.001 0.000 0.223 224 D C 0.386 176.775 176.300 0.149 0.000 1.240 224 D CA -0.549 53.575 54.000 0.207 0.000 0.801 224 D CB 2.650 43.544 40.800 0.157 0.000 1.556 224 D HN 0.312 nan 8.370 nan 0.000 0.462 225 L N 1.393 122.669 121.223 0.089 0.000 2.217 225 L HA 0.010 4.350 4.340 0.001 0.000 0.211 225 L C 1.124 177.981 176.870 -0.022 0.000 1.107 225 L CA 0.628 55.503 54.840 0.059 0.000 0.783 225 L CB -0.162 41.933 42.059 0.060 0.000 0.919 225 L HN 0.205 nan 8.230 nan 0.000 0.442 226 N N 0.984 119.634 118.700 -0.083 0.000 2.558 226 N HA 0.115 4.856 4.740 0.001 0.000 0.233 226 N C -1.712 173.554 175.510 -0.406 0.000 1.038 226 N CA -2.331 50.624 53.050 -0.158 0.000 0.934 226 N CB 1.084 39.518 38.487 -0.087 0.000 1.175 226 N HN -0.095 nan 8.380 nan 0.000 0.512 227 P HA -0.056 nan 4.420 nan 0.000 0.228 227 P C 0.040 176.942 177.300 -0.663 0.000 1.151 227 P CA 0.674 63.198 63.100 -0.961 0.000 0.770 227 P CB 0.548 32.034 31.700 -0.357 0.000 0.786 228 D N 0.300 120.494 120.400 -0.344 0.000 2.310 228 D HA -0.089 4.552 4.640 0.001 0.000 0.212 228 D C 1.689 177.906 176.300 -0.137 0.000 0.965 228 D CA 0.874 54.769 54.000 -0.175 0.000 0.879 228 D CB -0.059 40.687 40.800 -0.090 0.000 0.921 228 D HN 0.189 nan 8.370 nan 0.000 0.510 229 K N 0.060 120.338 120.400 -0.204 0.000 2.418 229 K HA 0.017 4.337 4.320 0.001 0.000 0.195 229 K C 1.631 178.319 176.600 0.146 0.000 1.035 229 K CA 0.012 56.286 56.287 -0.023 0.000 1.003 229 K CB -0.244 32.265 32.500 0.015 0.000 0.793 229 K HN 0.167 nan 8.250 nan 0.000 0.494 230 F N 1.963 121.937 119.950 0.041 0.000 2.161 230 F HA -0.156 4.371 4.527 0.000 0.000 0.300 230 F C 2.400 178.125 175.800 -0.125 0.000 1.089 230 F CA 0.925 58.920 58.000 -0.008 0.000 1.282 230 F CB -0.936 37.972 39.000 -0.154 0.000 1.010 230 F HN 0.129 nan 8.300 nan 0.000 0.485 231 E N 0.672 120.910 120.200 0.064 0.000 2.058 231 E HA -0.182 4.168 4.350 0.001 0.000 0.194 231 E C 2.142 178.760 176.600 0.029 0.000 0.997 231 E CA 1.480 57.870 56.400 -0.016 0.000 0.801 231 E CB -0.058 29.629 29.700 -0.021 0.000 0.746 231 E HN -0.001 nan 8.360 nan 0.000 0.450 232 K N -0.201 120.254 120.400 0.090 0.000 2.155 232 K HA 0.025 4.346 4.320 0.001 0.000 0.203 232 K C 2.024 178.785 176.600 0.270 0.000 1.052 232 K CA 0.917 57.277 56.287 0.122 0.000 0.948 232 K CB -0.296 32.325 32.500 0.201 0.000 0.728 232 K HN 0.213 nan 8.250 nan 0.000 0.448 233 A N 1.752 124.773 122.820 0.335 0.000 1.933 233 A HA -0.206 4.114 4.320 0.001 0.000 0.218 233 A C 2.195 180.012 177.584 0.388 0.000 1.175 233 A CA 1.868 54.155 52.037 0.417 0.000 0.628 233 A CB -0.333 18.974 19.000 0.511 0.000 0.814 233 A HN 0.292 nan 8.150 nan 0.000 0.444 234 K N -0.369 120.252 120.400 0.367 0.000 2.057 234 K HA -0.063 4.257 4.320 0.001 0.000 0.206 234 K C 1.743 178.386 176.600 0.072 0.000 1.050 234 K CA 1.407 57.870 56.287 0.293 0.000 0.935 234 K CB -0.264 32.327 32.500 0.151 0.000 0.715 234 K HN 0.183 nan 8.250 nan 0.000 0.439 235 V N 0.814 120.696 119.914 -0.053 0.000 2.332 235 V HA -0.222 3.898 4.120 0.001 0.000 0.248 235 V C 1.653 177.516 176.094 -0.385 0.000 1.055 235 V CA 1.690 63.822 62.300 -0.280 0.000 1.038 235 V CB -0.514 31.028 31.823 -0.469 0.000 0.651 235 V HN 0.269 nan 8.190 nan 0.000 0.450 236 F N 0.303 120.220 119.950 -0.055 0.000 2.811 236 F HA 0.403 4.930 4.527 -0.000 0.000 0.301 236 F C 1.753 177.486 175.800 -0.113 0.000 1.151 236 F CA 0.798 58.752 58.000 -0.077 0.000 1.412 236 F CB -0.104 38.869 39.000 -0.045 0.000 1.113 236 F HN 0.264 nan 8.300 nan 0.000 0.579 237 G N -0.380 108.411 108.800 -0.015 0.000 2.168 237 G HA2 -0.049 3.912 3.960 0.001 0.000 0.197 237 G HA3 -0.049 3.912 3.960 0.001 0.000 0.197 237 G C 0.332 175.276 174.900 0.072 0.000 0.997 237 G CA -0.363 44.685 45.100 -0.086 0.000 0.658 237 G HN 0.561 nan 8.290 nan 0.000 0.513 238 A N 0.321 123.192 122.820 0.085 0.000 2.445 238 A HA 0.689 5.009 4.320 0.001 0.000 0.242 238 A C 1.557 179.037 177.584 -0.173 0.000 1.075 238 A CA 1.521 53.522 52.037 -0.060 0.000 0.777 238 A CB 0.429 19.357 19.000 -0.119 0.000 1.013 238 A HN 1.462 nan 8.150 nan 0.000 0.493 239 T N -1.338 113.035 114.554 -0.302 0.000 2.990 239 T HA 0.271 4.622 4.350 0.001 0.000 0.249 239 T C -0.006 174.404 174.700 -0.483 0.000 1.039 239 T CA 0.826 62.773 62.100 -0.254 0.000 1.036 239 T CB -0.163 68.638 68.868 -0.111 0.000 0.994 239 T HN 0.590 nan 8.240 nan 0.000 0.489 240 D N -0.232 119.688 120.400 -0.800 0.000 2.547 240 D HA 0.651 5.291 4.640 0.001 0.000 0.231 240 D C -1.656 173.882 176.300 -1.269 0.000 1.099 240 D CA -0.536 53.003 54.000 -0.768 0.000 0.901 240 D CB 1.741 42.326 40.800 -0.358 0.000 1.478 240 D HN 0.200 nan 8.370 nan 0.000 0.471 241 F N 0.371 120.132 119.950 -0.316 0.000 2.562 241 F HA 0.566 5.093 4.527 0.000 0.000 0.319 241 F C -0.792 174.677 175.800 -0.551 0.000 1.154 241 F CA -0.946 56.653 58.000 -0.668 0.000 0.931 241 F CB 1.658 40.080 39.000 -0.965 0.000 1.198 241 F HN -0.026 nan 8.300 nan 0.000 0.444 242 V N 2.673 122.393 119.914 -0.324 0.000 2.577 242 V HA 0.434 4.554 4.120 0.001 0.000 0.303 242 V C -0.963 175.279 176.094 0.247 0.000 1.042 242 V CA -0.820 61.474 62.300 -0.009 0.000 0.872 242 V CB 2.025 33.829 31.823 -0.032 0.000 0.998 242 V HN 0.704 nan 8.190 nan 0.000 0.423 243 N N 5.947 124.871 118.700 0.373 0.000 2.444 243 N HA 0.420 5.160 4.740 0.001 0.000 0.262 243 N C -1.938 173.740 175.510 0.279 0.000 0.974 243 N CA -2.178 51.102 53.050 0.384 0.000 0.933 243 N CB 2.504 41.195 38.487 0.340 0.000 1.137 243 N HN 0.176 nan 8.380 nan 0.000 0.498 244 P HA -0.107 nan 4.420 nan 0.000 0.217 244 P C 0.652 178.062 177.300 0.183 0.000 1.151 244 P CA 1.126 64.361 63.100 0.225 0.000 0.849 244 P CB 0.354 32.161 31.700 0.178 0.000 0.787 245 N N -0.706 118.067 118.700 0.121 0.000 2.443 245 N HA -0.115 4.625 4.740 0.001 0.000 0.184 245 N C 0.708 176.224 175.510 0.009 0.000 1.037 245 N CA 1.062 54.151 53.050 0.065 0.000 0.896 245 N CB -0.714 37.801 38.487 0.048 0.000 0.959 245 N HN 0.216 nan 8.380 nan 0.000 0.442 246 D N -0.218 120.150 120.400 -0.053 0.000 2.328 246 D HA 0.020 4.661 4.640 0.001 0.000 0.226 246 D C -0.104 175.880 176.300 -0.526 0.000 1.066 246 D CA 0.501 54.345 54.000 -0.261 0.000 0.861 246 D CB 0.117 40.724 40.800 -0.321 0.000 0.912 246 D HN 0.329 nan 8.370 nan 0.000 0.521 247 H N -0.923 118.175 119.070 0.047 0.000 2.771 247 H HA 0.247 4.803 4.556 0.001 0.000 0.361 247 H C 0.717 176.066 175.328 0.035 0.000 1.108 247 H CA -0.396 55.675 56.048 0.038 0.000 1.201 247 H CB 2.110 31.895 29.762 0.039 0.000 1.681 247 H HN -0.222 nan 8.280 nan 0.000 0.534 248 S N 1.382 117.162 115.700 0.133 0.000 2.387 248 S HA -0.059 4.412 4.470 0.001 0.000 0.226 248 S C 0.703 175.354 174.600 0.085 0.000 1.026 248 S CA 0.550 58.801 58.200 0.086 0.000 0.972 248 S CB 0.208 63.443 63.200 0.058 0.000 0.814 248 S HN 0.533 nan 8.310 nan 0.000 0.477 249 E N 1.915 122.172 120.200 0.094 0.000 2.390 249 E HA 0.185 4.535 4.350 0.001 0.000 0.261 249 E C -2.540 174.097 176.600 0.062 0.000 1.076 249 E CA -1.716 54.719 56.400 0.059 0.000 0.905 249 E CB -0.131 29.592 29.700 0.038 0.000 0.984 249 E HN 0.112 nan 8.360 nan 0.000 0.427 250 P HA -0.062 nan 4.420 nan 0.000 0.267 250 P C 0.755 178.085 177.300 0.050 0.000 1.200 250 P CA -0.035 63.093 63.100 0.048 0.000 0.772 250 P CB 0.423 32.140 31.700 0.028 0.000 0.855 251 I N 3.198 123.817 120.570 0.082 0.000 2.248 251 I HA -0.310 3.860 4.170 0.001 0.000 0.248 251 I C 1.906 178.074 176.117 0.083 0.000 1.107 251 I CA 2.222 63.582 61.300 0.100 0.000 1.373 251 I CB -0.821 37.304 38.000 0.209 0.000 1.055 251 I HN 0.387 nan 8.210 nan 0.000 0.418 252 S N -0.369 115.379 115.700 0.080 0.000 2.399 252 S HA -0.265 4.206 4.470 0.001 0.000 0.231 252 S C 1.864 176.469 174.600 0.008 0.000 1.022 252 S CA 1.321 59.552 58.200 0.052 0.000 0.983 252 S CB -0.804 62.402 63.200 0.009 0.000 0.803 252 S HN 0.688 nan 8.310 nan 0.000 0.480 253 Q N 0.546 120.343 119.800 -0.005 0.000 2.172 253 Q HA 0.041 4.381 4.340 0.001 0.000 0.200 253 Q C 2.390 178.362 176.000 -0.047 0.000 0.964 253 Q CA 1.240 57.029 55.803 -0.024 0.000 0.855 253 Q CB -0.416 28.312 28.738 -0.016 0.000 0.918 253 Q HN 0.512 nan 8.270 nan 0.000 0.444 254 V N 1.513 121.383 119.914 -0.074 0.000 2.261 254 V HA -0.267 3.853 4.120 0.001 0.000 0.246 254 V C 2.264 178.284 176.094 -0.123 0.000 1.047 254 V CA 1.591 63.794 62.300 -0.161 0.000 1.015 254 V CB -0.622 31.009 31.823 -0.320 0.000 0.642 254 V HN 0.341 nan 8.190 nan 0.000 0.446 255 L N -0.012 121.164 121.223 -0.078 0.000 2.017 255 L HA -0.189 4.152 4.340 0.001 0.000 0.208 255 L C 2.757 179.602 176.870 -0.041 0.000 1.073 255 L CA 2.005 56.813 54.840 -0.053 0.000 0.745 255 L CB -0.891 41.169 42.059 0.002 0.000 0.894 255 L HN 0.424 nan 8.230 nan 0.000 0.432 256 S N 0.035 115.714 115.700 -0.035 0.000 2.359 256 S HA -0.220 4.250 4.470 0.001 0.000 0.224 256 S C 2.025 176.599 174.600 -0.043 0.000 1.035 256 S CA 1.502 59.678 58.200 -0.041 0.000 1.018 256 S CB -0.057 63.116 63.200 -0.045 0.000 0.876 256 S HN 0.312 nan 8.310 nan 0.000 0.448 257 K N 0.112 120.485 120.400 -0.046 0.000 2.103 257 K HA -0.037 4.284 4.320 0.001 0.000 0.207 257 K C 2.198 178.774 176.600 -0.040 0.000 1.048 257 K CA 1.619 57.881 56.287 -0.041 0.000 0.930 257 K CB -0.260 32.214 32.500 -0.043 0.000 0.716 257 K HN 0.475 nan 8.250 nan 0.000 0.444 258 M N 0.101 119.671 119.600 -0.050 0.000 2.296 258 M HA -0.101 4.379 4.480 0.001 0.000 0.265 258 M C 1.699 177.980 176.300 -0.033 0.000 1.064 258 M CA 1.554 56.827 55.300 -0.046 0.000 1.109 258 M CB -0.071 32.490 32.600 -0.065 0.000 1.396 258 M HN 0.209 nan 8.290 nan 0.000 0.430 259 T N -4.649 109.887 114.554 -0.030 0.000 3.044 259 T HA 0.202 4.553 4.350 0.001 0.000 0.260 259 T C 0.505 175.195 174.700 -0.018 0.000 1.019 259 T CA -0.040 62.049 62.100 -0.017 0.000 0.921 259 T CB -0.006 68.855 68.868 -0.011 0.000 1.053 259 T HN 0.378 nan 8.240 nan 0.000 0.533 260 N N 0.404 119.088 118.700 -0.027 0.000 2.816 260 N HA -0.091 4.650 4.740 0.001 0.000 0.247 260 N C 0.841 176.322 175.510 -0.049 0.000 1.100 260 N CA 1.409 54.441 53.050 -0.031 0.000 0.687 260 N CB -1.326 37.150 38.487 -0.018 0.000 1.003 260 N HN 0.963 nan 8.380 nan 0.000 0.554 261 G N -2.412 106.353 108.800 -0.058 0.000 3.134 261 G HA2 0.447 4.408 3.960 0.001 0.000 0.195 261 G HA3 0.447 4.408 3.960 0.001 0.000 0.195 261 G C 0.840 175.685 174.900 -0.093 0.000 1.054 261 G CA 0.604 45.653 45.100 -0.086 0.000 0.828 261 G HN 1.607 nan 8.290 nan 0.000 0.462 262 G N -1.394 107.363 108.800 -0.071 0.000 2.333 262 G HA2 0.546 4.507 3.960 0.001 0.000 0.330 262 G HA3 0.546 4.507 3.960 0.001 0.000 0.330 262 G C -0.300 174.579 174.900 -0.034 0.000 1.465 262 G CA 0.304 45.368 45.100 -0.060 0.000 0.996 262 G HN 1.773 nan 8.290 nan 0.000 0.655 263 V N -1.223 118.691 119.914 -0.001 0.000 3.083 263 V HA 0.622 4.743 4.120 0.001 0.000 0.306 263 V C 0.956 177.070 176.094 0.033 0.000 1.077 263 V CA 0.479 62.805 62.300 0.042 0.000 1.073 263 V CB 1.567 33.437 31.823 0.078 0.000 1.081 263 V HN 0.636 nan 8.190 nan 0.000 0.474 264 D N 0.645 121.098 120.400 0.090 0.000 2.123 264 D HA 0.114 4.755 4.640 0.001 0.000 0.200 264 D C 0.076 176.151 176.300 -0.375 0.000 0.976 264 D CA 1.789 55.772 54.000 -0.028 0.000 0.831 264 D CB -0.057 40.789 40.800 0.077 0.000 0.974 264 D HN 0.570 nan 8.370 nan 0.000 0.469 265 F N -0.510 119.502 119.950 0.102 0.000 2.578 265 F HA 0.381 4.909 4.527 0.002 0.000 0.311 265 F C 0.095 175.950 175.800 0.093 0.000 1.094 265 F CA -1.057 56.994 58.000 0.086 0.000 0.923 265 F CB 2.150 41.186 39.000 0.060 0.000 1.230 265 F HN -0.323 nan 8.300 nan 0.000 0.450 266 S N 2.021 117.890 115.700 0.282 0.000 2.588 266 S HA 0.947 5.417 4.470 0.001 0.000 0.275 266 S C -1.723 173.026 174.600 0.248 0.000 1.130 266 S CA -0.771 57.587 58.200 0.263 0.000 0.855 266 S CB 2.081 65.431 63.200 0.251 0.000 1.116 266 S HN 0.544 nan 8.310 nan 0.000 0.472 267 L N 1.460 122.851 121.223 0.281 0.000 2.464 267 L HA 0.585 4.925 4.340 0.001 0.000 0.266 267 L C -0.619 176.414 176.870 0.273 0.000 0.965 267 L CA -0.377 54.605 54.840 0.236 0.000 0.833 267 L CB 2.122 44.294 42.059 0.188 0.000 1.296 267 L HN 0.802 nan 8.230 nan 0.000 0.405 268 E N 1.986 122.303 120.200 0.193 0.000 2.174 268 E HA 0.366 4.716 4.350 0.001 0.000 0.282 268 E C -1.263 175.443 176.600 0.176 0.000 0.992 268 E CA -0.286 56.214 56.400 0.168 0.000 0.803 268 E CB 1.478 31.226 29.700 0.081 0.000 1.090 268 E HN 0.776 nan 8.360 nan 0.000 0.396 269 C N 4.785 124.202 119.300 0.196 0.000 3.114 269 C HA 0.323 4.784 4.460 0.001 0.000 0.215 269 C C 1.060 176.138 174.990 0.147 0.000 1.759 269 C CA -0.529 58.590 59.018 0.168 0.000 1.455 269 C CB -0.767 27.074 27.740 0.168 0.000 2.528 269 C HN 0.584 nan 8.230 nan 0.000 0.511 270 V N -0.071 119.921 119.914 0.130 0.000 3.103 270 V HA 0.526 4.646 4.120 0.001 0.000 0.229 270 V C 1.676 177.813 176.094 0.073 0.000 1.304 270 V CA 1.178 63.531 62.300 0.087 0.000 1.298 270 V CB -0.092 31.790 31.823 0.098 0.000 1.093 270 V HN 0.654 nan 8.190 nan 0.000 0.489 271 G N 2.005 110.866 108.800 0.101 0.000 2.141 271 G HA2 -0.197 3.763 3.960 0.001 0.000 0.195 271 G HA3 -0.197 3.763 3.960 0.001 0.000 0.195 271 G C -0.178 174.776 174.900 0.089 0.000 1.012 271 G CA 0.218 45.384 45.100 0.111 0.000 0.696 271 G HN 0.503 nan 8.290 nan 0.000 0.508 272 N N 0.273 119.015 118.700 0.070 0.000 2.399 272 N HA 0.381 5.121 4.740 0.001 0.000 0.280 272 N C 1.725 177.257 175.510 0.036 0.000 1.008 272 N CA 0.089 53.170 53.050 0.052 0.000 0.894 272 N CB 2.117 40.632 38.487 0.047 0.000 1.273 272 N HN 0.504 nan 8.380 nan 0.000 0.486 273 V N 2.629 122.558 119.914 0.023 0.000 2.469 273 V HA -0.020 4.100 4.120 0.001 0.000 0.251 273 V C 2.033 178.145 176.094 0.030 0.000 1.064 273 V CA 2.097 64.415 62.300 0.029 0.000 1.066 273 V CB -1.054 30.786 31.823 0.028 0.000 0.667 273 V HN 0.626 nan 8.190 nan 0.000 0.461 274 G N 0.187 108.989 108.800 0.003 0.000 2.402 274 G HA2 -0.138 3.823 3.960 0.001 0.000 0.216 274 G HA3 -0.138 3.823 3.960 0.001 0.000 0.216 274 G C 1.533 176.430 174.900 -0.005 0.000 1.162 274 G CA 1.169 46.270 45.100 0.002 0.000 0.777 274 G HN 0.475 nan 8.290 nan 0.000 0.539 275 V N 1.204 121.117 119.914 -0.003 0.000 2.515 275 V HA -0.173 3.947 4.120 0.001 0.000 0.250 275 V C 2.865 178.880 176.094 -0.131 0.000 1.058 275 V CA 1.817 64.086 62.300 -0.052 0.000 1.064 275 V CB -0.423 31.412 31.823 0.019 0.000 0.675 275 V HN 0.367 nan 8.190 nan 0.000 0.461 276 M N -0.408 119.185 119.600 -0.011 0.000 2.117 276 M HA -0.200 4.281 4.480 0.001 0.000 0.262 276 M C 2.448 178.824 176.300 0.126 0.000 1.065 276 M CA 1.926 57.276 55.300 0.083 0.000 1.114 276 M CB -0.525 32.172 32.600 0.161 0.000 1.361 276 M HN 0.205 nan 8.290 nan 0.000 0.408 277 R N 0.548 121.101 120.500 0.088 0.000 2.075 277 R HA -0.132 4.209 4.340 0.001 0.000 0.232 277 R C 1.827 178.045 176.300 -0.137 0.000 1.126 277 R CA 1.586 57.695 56.100 0.014 0.000 0.963 277 R CB -0.090 30.228 30.300 0.030 0.000 0.858 277 R HN 0.326 nan 8.270 nan 0.000 0.435 278 N N 0.707 119.312 118.700 -0.158 0.000 2.120 278 N HA -0.143 4.598 4.740 0.001 0.000 0.188 278 N C 1.567 176.861 175.510 -0.359 0.000 1.024 278 N CA 1.566 54.492 53.050 -0.206 0.000 0.852 278 N CB -0.412 37.981 38.487 -0.155 0.000 1.003 278 N HN 0.332 nan 8.380 nan 0.000 0.424 279 A N 0.948 123.397 122.820 -0.620 0.000 1.877 279 A HA -0.103 4.218 4.320 0.001 0.000 0.216 279 A C 2.252 179.683 177.584 -0.255 0.000 1.186 279 A CA 1.124 52.768 52.037 -0.655 0.000 0.620 279 A CB -0.810 17.844 19.000 -0.576 0.000 0.822 279 A HN 0.269 nan 8.150 nan 0.000 0.443 280 L N 0.194 121.242 121.223 -0.291 0.000 2.017 280 L HA -0.164 4.177 4.340 0.001 0.000 0.208 280 L C 2.069 178.746 176.870 -0.321 0.000 1.073 280 L CA 2.565 57.148 54.840 -0.428 0.000 0.745 280 L CB -0.632 40.867 42.059 -0.933 0.000 0.894 280 L HN 0.520 nan 8.230 nan 0.000 0.432 281 E N -0.990 119.048 120.200 -0.271 0.000 2.418 281 E HA -0.097 4.253 4.350 0.001 0.000 0.197 281 E C 1.881 178.414 176.600 -0.111 0.000 1.026 281 E CA 0.849 57.136 56.400 -0.187 0.000 0.862 281 E CB -0.027 29.579 29.700 -0.157 0.000 0.799 281 E HN 0.502 nan 8.360 nan 0.000 0.518 282 S N 0.207 115.868 115.700 -0.066 0.000 2.527 282 S HA 0.001 4.471 4.470 0.001 0.000 0.222 282 S C 0.810 175.404 174.600 -0.011 0.000 0.985 282 S CA -0.120 58.090 58.200 0.016 0.000 0.921 282 S CB 0.050 63.356 63.200 0.176 0.000 0.772 282 S HN 0.255 nan 8.310 nan 0.000 0.529 283 C N 2.046 121.310 119.300 -0.061 0.000 2.604 283 C HA 0.438 4.898 4.460 0.001 0.000 0.396 283 C C 0.674 175.583 174.990 -0.135 0.000 1.282 283 C CA -0.967 58.001 59.018 -0.084 0.000 2.292 283 C CB -0.208 27.465 27.740 -0.111 0.000 2.633 283 C HN 0.424 nan 8.230 nan 0.000 0.620 284 L N 3.291 124.412 121.223 -0.170 0.000 2.436 284 L HA 0.307 4.647 4.340 0.001 0.000 0.265 284 L C 0.569 177.240 176.870 -0.332 0.000 1.168 284 L CA 0.317 55.000 54.840 -0.263 0.000 0.815 284 L CB 0.370 42.222 42.059 -0.344 0.000 1.109 284 L HN 0.757 nan 8.230 nan 0.000 0.462 285 K N 2.284 122.480 120.400 -0.340 0.000 2.180 285 K HA 0.541 4.861 4.320 0.001 0.000 0.251 285 K C 0.788 177.123 176.600 -0.442 0.000 1.014 285 K CA -0.013 56.089 56.287 -0.309 0.000 0.913 285 K CB 0.172 32.527 32.500 -0.242 0.000 1.008 285 K HN 0.828 nan 8.250 nan 0.000 0.490 286 G N 1.384 110.008 108.800 -0.292 0.000 2.990 286 G HA2 -0.320 3.641 3.960 0.001 0.000 0.225 286 G HA3 -0.320 3.641 3.960 0.001 0.000 0.225 286 G C 0.282 175.140 174.900 -0.070 0.000 1.304 286 G CA 0.602 45.556 45.100 -0.243 0.000 0.816 286 G HN 1.040 nan 8.290 nan 0.000 0.528 287 W N 0.998 122.235 121.300 -0.105 0.000 2.036 287 W HA 0.674 5.336 4.660 0.002 0.000 0.298 287 W C 0.722 177.110 176.519 -0.219 0.000 0.885 287 W CA -0.690 56.572 57.345 -0.138 0.000 1.488 287 W CB -0.345 29.036 29.460 -0.132 0.000 1.079 287 W HN 0.771 nan 8.180 nan 0.000 0.506 288 G N 1.720 110.456 108.800 -0.108 0.000 2.398 288 G HA2 0.402 4.363 3.960 0.001 0.000 0.246 288 G HA3 0.402 4.363 3.960 0.001 0.000 0.246 288 G C -0.971 173.861 174.900 -0.114 0.000 1.289 288 G CA 0.105 45.123 45.100 -0.137 0.000 0.869 288 G HN 0.094 nan 8.290 nan 0.000 0.543 289 V N 1.561 121.387 119.914 -0.148 0.000 2.483 289 V HA 0.549 4.670 4.120 0.001 0.000 0.297 289 V C 0.069 176.210 176.094 0.079 0.000 1.027 289 V CA -0.738 61.554 62.300 -0.015 0.000 0.855 289 V CB 1.625 33.474 31.823 0.043 0.000 0.995 289 V HN 0.798 nan 8.190 nan 0.000 0.424 290 S N 3.762 119.524 115.700 0.104 0.000 2.503 290 S HA 0.840 5.310 4.470 0.001 0.000 0.301 290 S C -0.931 173.849 174.600 0.299 0.000 1.087 290 S CA -0.439 57.857 58.200 0.160 0.000 1.042 290 S CB 1.670 64.881 63.200 0.019 0.000 1.043 290 S HN 0.487 nan 8.310 nan 0.000 0.489 291 V N 5.681 125.751 119.914 0.261 0.000 2.531 291 V HA 0.458 4.578 4.120 0.001 0.000 0.301 291 V C -0.360 175.850 176.094 0.193 0.000 1.034 291 V CA -0.778 61.654 62.300 0.220 0.000 0.865 291 V CB 1.615 33.532 31.823 0.158 0.000 0.995 291 V HN 0.815 nan 8.190 nan 0.000 0.424 292 L N 4.422 125.728 121.223 0.138 0.000 2.349 292 L HA 0.419 4.760 4.340 0.001 0.000 0.275 292 L C 0.618 177.550 176.870 0.105 0.000 1.115 292 L CA 0.026 54.925 54.840 0.098 0.000 0.820 292 L CB 1.402 43.456 42.059 -0.008 0.000 1.135 292 L HN 0.548 nan 8.230 nan 0.000 0.445 293 V N 1.252 121.243 119.914 0.128 0.000 3.229 293 V HA 0.153 4.273 4.120 0.001 0.000 0.239 293 V C 1.085 177.282 176.094 0.172 0.000 1.390 293 V CA 0.305 62.691 62.300 0.142 0.000 1.231 293 V CB 0.385 32.293 31.823 0.141 0.000 1.025 293 V HN 0.854 nan 8.190 nan 0.000 0.461 294 G N -0.240 108.659 108.800 0.166 0.000 2.554 294 G HA2 0.151 4.112 3.960 0.001 0.000 0.238 294 G HA3 0.151 4.112 3.960 0.001 0.000 0.238 294 G C -0.790 174.256 174.900 0.243 0.000 1.259 294 G CA -0.004 45.207 45.100 0.186 0.000 0.843 294 G HN 0.356 nan 8.290 nan 0.000 0.582 295 W N 1.328 122.633 121.300 0.009 0.000 2.632 295 W HA 0.586 5.247 4.660 0.001 0.000 0.328 295 W C -0.874 175.561 176.519 -0.140 0.000 1.044 295 W CA -0.664 56.623 57.345 -0.098 0.000 1.225 295 W CB 2.185 31.525 29.460 -0.200 0.000 1.396 295 W HN 0.746 nan 8.180 nan 0.000 0.499 296 T N 3.746 117.545 114.554 -1.259 0.000 3.003 296 T HA 0.096 4.447 4.350 0.001 0.000 0.354 296 T C -1.444 172.578 174.700 -1.131 0.000 1.651 296 T CA -0.308 61.163 62.100 -1.048 0.000 1.103 296 T CB 1.576 70.317 68.868 -0.211 0.000 1.450 296 T HN 0.467 nan 8.240 nan 0.000 0.484 297 D N 2.847 122.837 120.400 -0.683 0.000 2.692 297 D HA 0.365 5.005 4.640 0.001 0.000 0.290 297 D C 1.036 177.234 176.300 -0.171 0.000 1.455 297 D CA -0.047 53.719 54.000 -0.389 0.000 0.796 297 D CB 0.159 40.812 40.800 -0.246 0.000 1.131 297 D HN 0.480 nan 8.370 nan 0.000 0.467 298 L N -0.388 120.712 121.223 -0.206 0.000 2.638 298 L HA 0.366 4.707 4.340 0.001 0.000 0.232 298 L C 0.271 176.734 176.870 -0.679 0.000 1.099 298 L CA 0.231 54.846 54.840 -0.375 0.000 0.883 298 L CB 0.214 42.034 42.059 -0.398 0.000 1.136 298 L HN 0.126 nan 8.230 nan 0.000 0.492 299 H N -1.104 117.940 119.070 -0.044 0.000 3.016 299 H HA 0.350 4.906 4.556 0.001 0.000 0.362 299 H C -1.241 174.060 175.328 -0.045 0.000 1.233 299 H CA -0.909 55.121 56.048 -0.030 0.000 1.124 299 H CB 1.913 31.665 29.762 -0.016 0.000 1.850 299 H HN -0.193 nan 8.280 nan 0.000 0.549 300 D N 0.933 121.397 120.400 0.106 0.000 2.253 300 D HA 0.238 4.878 4.640 0.001 0.000 0.249 300 D C -0.169 176.158 176.300 0.046 0.000 1.049 300 D CA -0.396 53.628 54.000 0.041 0.000 0.929 300 D CB 2.714 43.537 40.800 0.039 0.000 1.176 300 D HN 0.070 nan 8.370 nan 0.000 0.437 301 V N 0.423 120.342 119.914 0.007 0.000 2.612 301 V HA 0.787 4.907 4.120 0.001 0.000 0.301 301 V C -0.629 175.532 176.094 0.111 0.000 1.046 301 V CA -0.160 62.167 62.300 0.045 0.000 0.946 301 V CB 1.291 33.084 31.823 -0.049 0.000 1.003 301 V HN 0.734 nan 8.190 nan 0.000 0.459 302 A N 4.049 127.000 122.820 0.217 0.000 2.583 302 A HA 0.948 5.269 4.320 0.001 0.000 0.289 302 A C -0.423 177.302 177.584 0.234 0.000 1.151 302 A CA 0.027 52.198 52.037 0.223 0.000 0.695 302 A CB 2.080 21.149 19.000 0.115 0.000 1.290 302 A HN 1.182 nan 8.150 nan 0.000 0.419 303 T N -0.863 113.779 114.554 0.147 0.000 2.654 303 T HA 0.472 4.822 4.350 0.001 0.000 0.303 303 T C -1.690 173.022 174.700 0.019 0.000 1.656 303 T CA -0.668 61.450 62.100 0.029 0.000 0.971 303 T CB 0.886 69.686 68.868 -0.113 0.000 1.811 303 T HN 0.654 nan 8.240 nan 0.000 0.483 304 R N 1.357 121.842 120.500 -0.025 0.000 2.428 304 R HA 0.404 4.744 4.340 0.001 0.000 0.294 304 R C -1.810 174.477 176.300 -0.021 0.000 1.000 304 R CA -2.255 53.835 56.100 -0.017 0.000 0.960 304 R CB 0.800 31.082 30.300 -0.030 0.000 1.076 304 R HN 0.455 nan 8.270 nan 0.000 0.475 305 P HA -0.183 nan 4.420 nan 0.000 0.217 305 P C 1.290 178.578 177.300 -0.021 0.000 1.151 305 P CA 0.865 63.965 63.100 -0.001 0.000 0.849 305 P CB 0.131 31.834 31.700 0.005 0.000 0.787 306 I N -0.568 119.983 120.570 -0.032 0.000 2.335 306 I HA -0.270 3.900 4.170 0.001 0.000 0.251 306 I C 1.953 178.030 176.117 -0.066 0.000 1.129 306 I CA 1.788 63.062 61.300 -0.044 0.000 1.402 306 I CB -0.771 37.203 38.000 -0.044 0.000 1.069 306 I HN -0.098 nan 8.210 nan 0.000 0.424 307 Q N 0.222 119.970 119.800 -0.086 0.000 2.112 307 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 307 Q C 2.315 178.240 176.000 -0.125 0.000 0.987 307 Q CA 2.062 57.788 55.803 -0.129 0.000 0.858 307 Q CB -0.575 28.052 28.738 -0.185 0.000 0.905 307 Q HN 0.548 nan 8.270 nan 0.000 0.420 308 L N -0.696 120.474 121.223 -0.089 0.000 2.162 308 L HA 0.006 4.346 4.340 0.001 0.000 0.205 308 L C 2.314 179.161 176.870 -0.039 0.000 1.086 308 L CA 0.279 55.086 54.840 -0.056 0.000 0.778 308 L CB -0.258 41.798 42.059 -0.005 0.000 0.928 308 L HN 0.105 nan 8.230 nan 0.000 0.446 309 I N 0.493 121.042 120.570 -0.034 0.000 2.454 309 I HA -0.227 3.944 4.170 0.001 0.000 0.254 309 I C 2.539 178.631 176.117 -0.042 0.000 1.156 309 I CA 0.911 62.194 61.300 -0.028 0.000 1.433 309 I CB -0.251 37.736 38.000 -0.022 0.000 1.082 309 I HN 0.188 nan 8.210 nan 0.000 0.432 310 A N 0.169 122.952 122.820 -0.062 0.000 2.209 310 A HA 0.203 4.523 4.320 0.001 0.000 0.212 310 A C 1.789 179.318 177.584 -0.090 0.000 1.158 310 A CA 1.087 53.077 52.037 -0.079 0.000 0.742 310 A CB -0.441 18.499 19.000 -0.099 0.000 0.790 310 A HN 0.557 nan 8.150 nan 0.000 0.472 311 G N -1.462 107.294 108.800 -0.074 0.000 2.164 311 G HA2 -0.131 3.829 3.960 0.001 0.000 0.154 311 G HA3 -0.131 3.829 3.960 0.001 0.000 0.154 311 G C 0.117 174.975 174.900 -0.069 0.000 1.014 311 G CA -0.189 44.872 45.100 -0.065 0.000 0.683 311 G HN 0.512 nan 8.290 nan 0.000 0.500 312 R N 0.295 120.744 120.500 -0.085 0.000 2.500 312 R HA 0.660 5.001 4.340 0.001 0.000 0.277 312 R C -0.433 175.843 176.300 -0.040 0.000 1.026 312 R CA -0.034 56.009 56.100 -0.094 0.000 1.058 312 R CB 1.067 31.270 30.300 -0.162 0.000 1.078 312 R HN 0.118 nan 8.270 nan 0.000 0.509 313 T N 1.242 115.789 114.554 -0.012 0.000 2.841 313 T HA 0.285 4.635 4.350 0.001 0.000 0.283 313 T C -1.448 173.340 174.700 0.147 0.000 1.000 313 T CA -0.531 61.610 62.100 0.069 0.000 0.977 313 T CB 1.034 69.947 68.868 0.075 0.000 0.979 313 T HN 0.350 nan 8.240 nan 0.000 0.446 314 W N 3.670 124.977 121.300 0.011 0.000 2.532 314 W HA 0.609 5.270 4.660 0.000 0.000 0.321 314 W C -0.406 176.127 176.519 0.023 0.000 1.037 314 W CA -1.408 55.946 57.345 0.015 0.000 1.220 314 W CB 1.042 30.506 29.460 0.007 0.000 1.361 314 W HN 0.600 nan 8.180 nan 0.000 0.468 315 K N 1.929 122.503 120.400 0.290 0.000 2.372 315 K HA 0.894 5.215 4.320 0.001 0.000 0.251 315 K C -0.276 176.340 176.600 0.026 0.000 1.055 315 K CA -1.105 55.246 56.287 0.106 0.000 0.879 315 K CB 2.257 34.826 32.500 0.115 0.000 1.384 315 K HN 0.478 nan 8.250 nan 0.000 0.465 316 G N -0.370 108.433 108.800 0.004 0.000 2.660 316 G HA2 0.523 4.484 3.960 0.001 0.000 0.294 316 G HA3 0.523 4.484 3.960 0.001 0.000 0.294 316 G C -1.592 173.320 174.900 0.020 0.000 1.369 316 G CA -0.340 44.758 45.100 -0.002 0.000 0.912 316 G HN 0.281 nan 8.290 nan 0.000 0.479 317 S N -0.161 115.563 115.700 0.040 0.000 2.549 317 S HA 0.757 5.228 4.470 0.001 0.000 0.280 317 S C -0.775 173.865 174.600 0.067 0.000 1.109 317 S CA -0.652 57.573 58.200 0.042 0.000 0.905 317 S CB 1.484 64.712 63.200 0.046 0.000 1.081 317 S HN 0.695 nan 8.310 nan 0.000 0.477 318 M N 4.611 124.253 119.600 0.070 0.000 2.142 318 M HA 0.468 4.948 4.480 0.001 0.000 0.299 318 M C -1.025 175.411 176.300 0.227 0.000 0.960 318 M CA -0.458 54.917 55.300 0.124 0.000 0.920 318 M CB 0.525 33.143 32.600 0.031 0.000 1.541 318 M HN 0.880 nan 8.290 nan 0.000 0.429 319 F N 4.606 124.648 119.950 0.152 0.000 3.067 319 F HA -0.221 4.307 4.527 0.001 0.000 0.279 319 F C 0.936 176.853 175.800 0.195 0.000 0.945 319 F CA 1.826 59.920 58.000 0.156 0.000 0.948 319 F CB -1.275 37.643 39.000 -0.136 0.000 0.898 319 F HN 1.037 nan 8.300 nan 0.000 0.746 320 G N 0.134 108.971 108.800 0.061 0.000 2.212 320 G HA2 0.052 4.013 3.960 0.001 0.000 0.267 320 G HA3 0.052 4.013 3.960 0.001 0.000 0.267 320 G C 2.146 176.928 174.900 -0.196 0.000 1.002 320 G CA 1.197 46.273 45.100 -0.039 0.000 0.729 320 G HN 2.377 nan 8.290 nan 0.000 0.517 321 G N -2.147 106.610 108.800 -0.072 0.000 2.155 321 G HA2 -0.226 3.734 3.960 0.001 0.000 0.257 321 G HA3 -0.226 3.734 3.960 0.001 0.000 0.257 321 G C 0.322 175.147 174.900 -0.123 0.000 0.983 321 G CA 0.548 45.584 45.100 -0.106 0.000 0.676 321 G HN 1.141 nan 8.290 nan 0.000 0.528 322 F N 0.707 120.657 119.950 -0.000 0.000 2.399 322 F HA 0.489 5.016 4.527 0.000 0.000 0.342 322 F C 1.158 177.024 175.800 0.110 0.000 1.106 322 F CA -0.273 57.744 58.000 0.028 0.000 1.196 322 F CB 0.990 39.958 39.000 -0.055 0.000 1.163 322 F HN -0.119 nan 8.300 nan 0.000 0.547 323 K N 2.268 122.844 120.400 0.293 0.000 2.310 323 K HA 0.207 4.527 4.320 0.001 0.000 0.290 323 K C 1.265 177.983 176.600 0.198 0.000 1.077 323 K CA 0.024 56.418 56.287 0.178 0.000 0.922 323 K CB 0.731 33.300 32.500 0.114 0.000 1.057 323 K HN 0.887 nan 8.250 nan 0.000 0.479 324 G N 3.673 112.567 108.800 0.158 0.000 2.808 324 G HA2 -0.383 3.578 3.960 0.001 0.000 0.225 324 G HA3 -0.383 3.578 3.960 0.001 0.000 0.225 324 G C 1.066 176.015 174.900 0.082 0.000 1.210 324 G CA 1.064 46.223 45.100 0.099 0.000 0.777 324 G HN 0.610 nan 8.290 nan 0.000 0.640 325 K N 0.176 120.607 120.400 0.051 0.000 2.362 325 K HA -0.012 4.309 4.320 0.001 0.000 0.200 325 K C 1.911 178.544 176.600 0.055 0.000 1.046 325 K CA 1.146 57.465 56.287 0.054 0.000 0.952 325 K CB 0.005 32.534 32.500 0.049 0.000 0.753 325 K HN 0.289 nan 8.250 nan 0.000 0.466 326 D N -0.116 120.328 120.400 0.073 0.000 2.290 326 D HA -0.030 4.610 4.640 0.001 0.000 0.224 326 D C 2.004 178.352 176.300 0.080 0.000 0.967 326 D CA 1.063 55.108 54.000 0.076 0.000 0.893 326 D CB -0.467 40.390 40.800 0.096 0.000 1.037 326 D HN 0.215 nan 8.370 nan 0.000 0.477 327 G N 0.908 109.777 108.800 0.115 0.000 2.404 327 G HA2 -0.170 3.790 3.960 0.001 0.000 0.215 327 G HA3 -0.170 3.790 3.960 0.001 0.000 0.215 327 G C 1.796 176.552 174.900 -0.239 0.000 1.174 327 G CA 0.865 45.967 45.100 0.004 0.000 0.780 327 G HN 0.193 nan 8.290 nan 0.000 0.537 328 V N 2.162 121.981 119.914 -0.158 0.000 2.282 328 V HA -0.146 3.975 4.120 0.001 0.000 0.249 328 V C 0.364 176.403 176.094 -0.091 0.000 1.057 328 V CA 2.347 64.563 62.300 -0.140 0.000 1.032 328 V CB -1.303 30.519 31.823 -0.000 0.000 0.645 328 V HN 0.305 nan 8.190 nan 0.000 0.447 329 P HA -0.131 nan 4.420 nan 0.000 0.217 329 P C 1.579 178.870 177.300 -0.015 0.000 1.150 329 P CA 1.374 64.469 63.100 -0.008 0.000 0.832 329 P CB -0.048 31.660 31.700 0.013 0.000 0.787 330 K N -1.296 119.090 120.400 -0.023 0.000 2.097 330 K HA -0.025 4.296 4.320 0.001 0.000 0.205 330 K C 2.033 178.613 176.600 -0.032 0.000 1.050 330 K CA 1.167 57.451 56.287 -0.006 0.000 0.938 330 K CB -0.369 32.148 32.500 0.029 0.000 0.718 330 K HN 0.060 nan 8.250 nan 0.000 0.442 331 M N 0.468 119.999 119.600 -0.115 0.000 2.229 331 M HA -0.103 4.377 4.480 0.001 0.000 0.264 331 M C 2.168 178.429 176.300 -0.066 0.000 1.063 331 M CA 1.217 56.422 55.300 -0.159 0.000 1.114 331 M CB -0.469 31.932 32.600 -0.332 0.000 1.387 331 M HN -0.047 nan 8.290 nan 0.000 0.420 332 V N 0.410 120.304 119.914 -0.034 0.000 2.307 332 V HA -0.246 3.874 4.120 0.001 0.000 0.245 332 V C 2.491 178.640 176.094 0.092 0.000 1.045 332 V CA 1.415 63.741 62.300 0.044 0.000 1.024 332 V CB -0.641 31.200 31.823 0.031 0.000 0.651 332 V HN 0.374 nan 8.190 nan 0.000 0.449 333 K N 0.417 120.845 120.400 0.046 0.000 2.103 333 K HA -0.144 4.176 4.320 0.001 0.000 0.207 333 K C 2.282 178.905 176.600 0.039 0.000 1.048 333 K CA 1.617 57.927 56.287 0.039 0.000 0.930 333 K CB -0.677 31.838 32.500 0.026 0.000 0.716 333 K HN 0.487 nan 8.250 nan 0.000 0.444 334 A N 0.733 123.578 122.820 0.042 0.000 1.902 334 A HA -0.205 4.115 4.320 0.001 0.000 0.217 334 A C 2.158 179.782 177.584 0.066 0.000 1.181 334 A CA 1.415 53.478 52.037 0.044 0.000 0.623 334 A CB -0.744 18.272 19.000 0.026 0.000 0.818 334 A HN 0.410 nan 8.150 nan 0.000 0.443 335 Y N 0.663 120.945 120.300 -0.032 0.000 2.145 335 Y HA -0.135 4.418 4.550 0.005 0.000 0.286 335 Y C 1.868 177.771 175.900 0.005 0.000 1.145 335 Y CA 1.773 59.866 58.100 -0.012 0.000 1.148 335 Y CB -0.417 38.031 38.460 -0.020 0.000 0.981 335 Y HN 0.195 nan 8.280 nan 0.000 0.507 336 L N -0.001 121.142 121.223 -0.133 0.000 2.131 336 L HA -0.196 4.145 4.340 0.001 0.000 0.210 336 L C 1.204 177.978 176.870 -0.160 0.000 1.092 336 L CA 1.496 56.209 54.840 -0.213 0.000 0.759 336 L CB -0.521 41.511 42.059 -0.044 0.000 0.903 336 L HN 0.150 nan 8.230 nan 0.000 0.435 337 D N 0.237 120.588 120.400 -0.081 0.000 2.324 337 D HA 0.002 4.643 4.640 0.001 0.000 0.235 337 D C 0.482 176.751 176.300 -0.051 0.000 1.095 337 D CA 0.177 54.147 54.000 -0.049 0.000 0.871 337 D CB 0.052 40.846 40.800 -0.010 0.000 0.906 337 D HN 0.135 nan 8.370 nan 0.000 0.522 338 K N -0.709 119.633 120.400 -0.097 0.000 3.129 338 K HA -0.245 4.075 4.320 0.001 0.000 0.273 338 K C 0.809 177.414 176.600 0.009 0.000 1.123 338 K CA 0.559 56.807 56.287 -0.065 0.000 0.800 338 K CB -0.944 31.526 32.500 -0.051 0.000 1.238 338 K HN 0.205 nan 8.250 nan 0.000 0.492 339 K N -0.085 120.336 120.400 0.035 0.000 2.334 339 K HA 0.133 4.453 4.320 0.001 0.000 0.195 339 K C 0.401 177.073 176.600 0.120 0.000 1.045 339 K CA 0.418 56.753 56.287 0.080 0.000 1.004 339 K CB 0.885 33.432 32.500 0.079 0.000 0.837 339 K HN -0.035 nan 8.250 nan 0.000 0.510 340 V N 1.502 121.488 119.914 0.120 0.000 2.925 340 V HA 0.232 4.352 4.120 0.001 0.000 0.311 340 V C -0.964 175.286 176.094 0.260 0.000 1.104 340 V CA -1.142 61.246 62.300 0.146 0.000 0.954 340 V CB 2.296 34.103 31.823 -0.026 0.000 1.022 340 V HN 0.010 nan 8.190 nan 0.000 0.427 341 K N 2.666 123.258 120.400 0.319 0.000 2.110 341 K HA 0.685 5.005 4.320 0.001 0.000 0.263 341 K C -0.150 176.757 176.600 0.512 0.000 0.975 341 K CA -0.445 56.082 56.287 0.401 0.000 0.895 341 K CB 1.781 34.493 32.500 0.353 0.000 1.060 341 K HN 0.490 nan 8.250 nan 0.000 0.448 342 L N 0.505 121.996 121.223 0.447 0.000 2.753 342 L HA 0.005 4.346 4.340 0.001 0.000 0.238 342 L C 1.046 178.141 176.870 0.375 0.000 1.028 342 L CA 0.035 55.084 54.840 0.347 0.000 0.966 342 L CB 0.217 42.112 42.059 -0.272 0.000 1.681 342 L HN 0.654 nan 8.230 nan 0.000 0.511 343 D N 1.317 121.879 120.400 0.270 0.000 2.182 343 D HA -0.205 4.436 4.640 0.001 0.000 0.201 343 D C 1.334 177.750 176.300 0.193 0.000 0.986 343 D CA 1.448 55.570 54.000 0.204 0.000 0.847 343 D CB 0.110 41.020 40.800 0.183 0.000 0.942 343 D HN 0.325 nan 8.370 nan 0.000 0.467 344 E N -0.281 120.023 120.200 0.173 0.000 2.409 344 E HA -0.079 4.271 4.350 0.001 0.000 0.198 344 E C 1.453 178.148 176.600 0.158 0.000 1.024 344 E CA 0.291 56.724 56.400 0.054 0.000 0.861 344 E CB -0.232 29.330 29.700 -0.229 0.000 0.788 344 E HN 0.340 nan 8.360 nan 0.000 0.521 345 F N -0.049 120.082 119.950 0.301 0.000 2.416 345 F HA 0.156 4.683 4.527 -0.001 0.000 0.296 345 F C 0.770 176.659 175.800 0.148 0.000 1.099 345 F CA 0.203 58.339 58.000 0.227 0.000 1.427 345 F CB 0.221 39.290 39.000 0.115 0.000 1.079 345 F HN -0.116 nan 8.300 nan 0.000 0.536 346 I N 1.188 121.931 120.570 0.288 0.000 2.294 346 I HA 0.051 4.221 4.170 0.001 0.000 0.295 346 I C 1.230 177.438 176.117 0.152 0.000 1.098 346 I CA 0.000 61.416 61.300 0.193 0.000 1.277 346 I CB 0.715 38.799 38.000 0.140 0.000 1.434 346 I HN 0.094 nan 8.210 nan 0.000 0.498 347 T N 0.764 115.430 114.554 0.187 0.000 3.040 347 T HA 0.146 4.496 4.350 0.001 0.000 0.252 347 T C 0.518 175.227 174.700 0.014 0.000 1.064 347 T CA 0.428 62.608 62.100 0.133 0.000 1.110 347 T CB -0.008 68.997 68.868 0.228 0.000 0.921 347 T HN 0.451 nan 8.240 nan 0.000 0.480 348 H N 0.171 119.273 119.070 0.052 0.000 2.768 348 H HA 0.800 5.356 4.556 0.001 0.000 0.371 348 H C -0.595 174.749 175.328 0.027 0.000 1.151 348 H CA -0.868 55.202 56.048 0.036 0.000 1.165 348 H CB 1.497 31.279 29.762 0.033 0.000 1.722 348 H HN 0.067 nan 8.280 nan 0.000 0.543 349 R N 2.227 122.804 120.500 0.128 0.000 2.574 349 R HA 0.650 4.990 4.340 0.001 0.000 0.288 349 R C -1.134 175.196 176.300 0.051 0.000 1.004 349 R CA -0.838 55.302 56.100 0.068 0.000 0.895 349 R CB 2.174 32.498 30.300 0.039 0.000 1.191 349 R HN 0.784 nan 8.270 nan 0.000 0.444 350 M N -0.017 119.596 119.600 0.023 0.000 2.643 350 M HA 0.537 5.018 4.480 0.001 0.000 0.276 350 M C -3.067 173.218 176.300 -0.025 0.000 1.200 350 M CA -2.289 53.014 55.300 0.005 0.000 0.863 350 M CB 2.306 34.915 32.600 0.015 0.000 1.711 350 M HN 0.136 nan 8.290 nan 0.000 0.492 351 P HA 0.133 nan 4.420 nan 0.000 0.272 351 P C 0.528 177.783 177.300 -0.075 0.000 1.240 351 P CA -0.532 62.542 63.100 -0.044 0.000 0.791 351 P CB 0.550 32.232 31.700 -0.031 0.000 0.978 352 L N 1.889 123.058 121.223 -0.089 0.000 2.079 352 L HA -0.210 4.130 4.340 0.001 0.000 0.210 352 L C 1.712 178.514 176.870 -0.114 0.000 1.081 352 L CA 2.068 56.829 54.840 -0.131 0.000 0.752 352 L CB -1.124 40.869 42.059 -0.109 0.000 0.896 352 L HN 0.273 nan 8.230 nan 0.000 0.433 353 E N -0.584 119.574 120.200 -0.069 0.000 2.267 353 E HA -0.128 4.222 4.350 0.001 0.000 0.197 353 E C 1.801 178.372 176.600 -0.048 0.000 0.998 353 E CA 1.227 57.598 56.400 -0.048 0.000 0.830 353 E CB -0.194 29.489 29.700 -0.028 0.000 0.751 353 E HN 0.432 nan 8.360 nan 0.000 0.491 354 S N -0.266 115.399 115.700 -0.058 0.000 2.660 354 S HA 0.059 4.529 4.470 0.001 0.000 0.227 354 S C 1.580 176.135 174.600 -0.075 0.000 0.948 354 S CA -0.117 58.054 58.200 -0.048 0.000 0.948 354 S CB 0.328 63.509 63.200 -0.031 0.000 0.779 354 S HN 0.129 nan 8.310 nan 0.000 0.487 355 V N 3.150 122.991 119.914 -0.122 0.000 2.278 355 V HA -0.272 3.848 4.120 0.001 0.000 0.251 355 V C 1.851 177.890 176.094 -0.093 0.000 1.062 355 V CA 1.990 64.180 62.300 -0.184 0.000 1.038 355 V CB -0.432 31.223 31.823 -0.280 0.000 0.646 355 V HN 0.540 nan 8.190 nan 0.000 0.447 356 N N 0.073 118.751 118.700 -0.037 0.000 2.364 356 N HA -0.135 4.606 4.740 0.001 0.000 0.183 356 N C 1.437 176.961 175.510 0.023 0.000 1.022 356 N CA 1.639 54.699 53.050 0.016 0.000 0.883 356 N CB -0.375 38.132 38.487 0.034 0.000 0.965 356 N HN 0.622 nan 8.380 nan 0.000 0.438 357 D N 0.889 121.289 120.400 0.001 0.000 2.162 357 D HA 0.009 4.649 4.640 0.001 0.000 0.203 357 D C 1.854 178.149 176.300 -0.009 0.000 0.967 357 D CA 0.587 54.591 54.000 0.007 0.000 0.840 357 D CB -0.054 40.748 40.800 0.004 0.000 0.972 357 D HN 0.172 nan 8.370 nan 0.000 0.482 358 A N 1.066 123.866 122.820 -0.033 0.000 1.898 358 A HA -0.107 4.213 4.320 0.001 0.000 0.216 358 A C 2.352 179.929 177.584 -0.011 0.000 1.181 358 A CA 0.733 52.740 52.037 -0.051 0.000 0.620 358 A CB -0.674 18.282 19.000 -0.072 0.000 0.819 358 A HN 0.142 nan 8.150 nan 0.000 0.442 359 I N -0.492 120.092 120.570 0.023 0.000 2.226 359 I HA -0.262 3.908 4.170 0.001 0.000 0.245 359 I C 2.241 178.406 176.117 0.080 0.000 1.100 359 I CA 1.970 63.324 61.300 0.089 0.000 1.374 359 I CB -0.380 37.701 38.000 0.134 0.000 1.057 359 I HN 0.375 nan 8.210 nan 0.000 0.413 360 D N 0.735 121.169 120.400 0.058 0.000 2.144 360 D HA -0.160 4.480 4.640 0.001 0.000 0.199 360 D C 2.309 178.634 176.300 0.041 0.000 0.984 360 D CA 1.071 55.097 54.000 0.042 0.000 0.834 360 D CB 0.060 40.911 40.800 0.085 0.000 0.955 360 D HN 0.196 nan 8.370 nan 0.000 0.465 361 L N -0.264 120.972 121.223 0.021 0.000 2.017 361 L HA -0.180 4.161 4.340 0.001 0.000 0.208 361 L C 2.529 179.403 176.870 0.007 0.000 1.073 361 L CA 0.749 55.586 54.840 -0.005 0.000 0.745 361 L CB -0.423 41.548 42.059 -0.147 0.000 0.894 361 L HN 0.234 nan 8.230 nan 0.000 0.432 362 M N -0.236 119.371 119.600 0.012 0.000 2.108 362 M HA -0.248 4.232 4.480 0.001 0.000 0.261 362 M C 2.308 178.634 176.300 0.044 0.000 1.066 362 M CA 1.682 57.018 55.300 0.060 0.000 1.107 362 M CB -0.823 31.846 32.600 0.115 0.000 1.356 362 M HN 0.117 nan 8.290 nan 0.000 0.406 363 K N -0.441 119.932 120.400 -0.045 0.000 2.211 363 K HA -0.170 4.150 4.320 0.001 0.000 0.204 363 K C 1.173 177.542 176.600 -0.385 0.000 1.047 363 K CA 1.221 57.370 56.287 -0.230 0.000 0.935 363 K CB 0.030 32.272 32.500 -0.432 0.000 0.728 363 K HN 0.407 nan 8.250 nan 0.000 0.452 364 H N -1.425 117.661 119.070 0.026 0.000 2.528 364 H HA 0.233 4.790 4.556 0.001 0.000 0.282 364 H C 0.586 175.924 175.328 0.016 0.000 1.097 364 H CA 0.383 56.438 56.048 0.012 0.000 1.121 364 H CB 0.598 30.360 29.762 -0.001 0.000 1.590 364 H HN 0.372 nan 8.280 nan 0.000 0.553 365 G N 2.208 111.059 108.800 0.085 0.000 2.321 365 G HA2 -0.319 3.641 3.960 0.001 0.000 0.287 365 G HA3 -0.319 3.641 3.960 0.001 0.000 0.287 365 G C 0.925 175.867 174.900 0.070 0.000 1.018 365 G CA 0.248 45.389 45.100 0.069 0.000 0.855 365 G HN 0.255 nan 8.290 nan 0.000 0.507 366 K N -0.432 120.012 120.400 0.073 0.000 2.577 366 K HA 0.360 4.681 4.320 0.001 0.000 0.210 366 K C 0.767 177.400 176.600 0.054 0.000 1.048 366 K CA 0.665 56.992 56.287 0.067 0.000 1.188 366 K CB -0.440 32.103 32.500 0.071 0.000 0.910 366 K HN 1.081 nan 8.250 nan 0.000 0.483 367 C N -3.261 116.074 119.300 0.059 0.000 3.275 367 C HA 0.420 4.881 4.460 0.001 0.000 0.345 367 C C 0.902 175.963 174.990 0.119 0.000 1.257 367 C CA -1.050 58.022 59.018 0.089 0.000 1.203 367 C CB 0.335 28.000 27.740 -0.124 0.000 1.492 367 C HN 0.026 nan 8.230 nan 0.000 0.484 368 I N 0.764 121.438 120.570 0.172 0.000 2.883 368 I HA 0.331 4.501 4.170 0.001 0.000 0.230 368 I C 1.177 177.400 176.117 0.177 0.000 1.052 368 I CA 1.075 62.486 61.300 0.186 0.000 1.434 368 I CB -0.718 37.418 38.000 0.228 0.000 1.269 368 I HN 0.657 nan 8.210 nan 0.000 0.436 369 R N 0.547 121.167 120.500 0.199 0.000 2.621 369 R HA 0.481 4.822 4.340 0.001 0.000 0.292 369 R C -0.986 175.402 176.300 0.146 0.000 0.969 369 R CA -0.380 55.812 56.100 0.154 0.000 0.887 369 R CB 1.724 32.115 30.300 0.152 0.000 1.180 369 R HN 0.141 nan 8.270 nan 0.000 0.450 370 T N 1.966 116.574 114.554 0.090 0.000 2.771 370 T HA 0.426 4.777 4.350 0.001 0.000 0.281 370 T C -0.351 174.380 174.700 0.053 0.000 0.982 370 T CA -0.392 61.755 62.100 0.079 0.000 0.978 370 T CB 1.459 70.328 68.868 0.002 0.000 0.930 370 T HN 0.102 nan 8.240 nan 0.000 0.447 371 V N 5.216 125.163 119.914 0.055 0.000 2.409 371 V HA 0.407 4.527 4.120 0.001 0.000 0.291 371 V C -0.596 175.498 176.094 -0.001 0.000 1.020 371 V CA -0.933 61.382 62.300 0.025 0.000 0.848 371 V CB 1.434 33.276 31.823 0.032 0.000 0.990 371 V HN 0.606 nan 8.190 nan 0.000 0.430 372 L N 4.483 125.684 121.223 -0.035 0.000 2.334 372 L HA 0.563 4.903 4.340 0.001 0.000 0.277 372 L C 0.686 177.528 176.870 -0.048 0.000 1.075 372 L CA 0.475 55.275 54.840 -0.066 0.000 0.804 372 L CB 1.699 43.670 42.059 -0.147 0.000 1.174 372 L HN 0.852 nan 8.230 nan 0.000 0.438 373 S N 2.441 118.113 115.700 -0.046 0.000 2.651 373 S HA 0.924 5.395 4.470 0.001 0.000 0.291 373 S C -0.435 174.135 174.600 -0.052 0.000 1.141 373 S CA -0.747 57.430 58.200 -0.039 0.000 1.027 373 S CB 1.770 64.954 63.200 -0.026 0.000 1.043 373 S HN 0.277 nan 8.310 nan 0.000 0.530 374 L N 0.000 121.192 121.223 -0.051 0.000 2.949 374 L HA 0.000 4.340 4.340 0.001 0.000 0.249 374 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 374 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 374 L HN 0.000 nan 8.230 nan 0.000 0.502