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 2hoe_1_A DATA FIRST_RESID 10 DATA SEQUENCE ISRILKRIXK SPVSRVELAE ELGLTKTTVG EIAKIFLEKG IVVEEKDSPX DATA SEQUENCE XXXRPTKSLK ISPNCAYVLG IEVTRDEIAA CLIDASXNIL AHEAHPLPSQ DATA SEQUENCE SDREETLNVX YRIIDRAKDX XEKLGSKLSA LTVAAPGPID TERGIIIDPR DATA SEQUENCE NFPLSQIPLA NLLKEKYGIE VWVENDADXG AVGEKWYTKR DDSFAWILTG DATA SEQUENCE KGIGAGIIID GELYRGENGY AGEIGYTRVF NGNEYVFLED VCNENVVLKH DATA SEQUENCE VLSXGFXSLA EARDSGDVRV KEYFDDIARY FSIGLLNLIH LFGISKIVIG DATA SEQUENCE GFFKELGENF LKKIKIEVET HLLYKHSVDX SFSKVQEPVI AFGAAVHALE DATA SEQUENCE NYLERVTTS 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.126 176.117 0.015 0.000 1.063 10 I CA 0.000 61.306 61.300 0.009 0.000 1.566 10 I CB 0.000 38.004 38.000 0.006 0.000 1.214 11 S N -0.756 114.962 115.700 0.030 0.000 3.465 11 S HA 0.477 4.945 4.470 -0.002 0.000 0.179 11 S C 0.071 174.698 174.600 0.046 0.000 0.922 11 S CA -0.031 58.196 58.200 0.044 0.000 1.168 11 S CB 0.197 63.466 63.200 0.116 0.000 1.229 11 S HN 0.689 nan 8.310 nan 0.000 0.867 12 R N 1.302 121.851 120.500 0.083 0.000 3.627 12 R HA -0.160 4.178 4.340 -0.002 0.000 0.281 12 R C 1.087 177.428 176.300 0.068 0.000 1.140 12 R CA 0.763 56.908 56.100 0.075 0.000 0.761 12 R CB -2.199 28.126 30.300 0.041 0.000 1.181 12 R HN 0.674 nan 8.270 nan 0.000 0.472 13 I N -3.151 117.456 120.570 0.061 0.000 2.546 13 I HA -0.182 3.987 4.170 -0.002 0.000 0.255 13 I C 2.208 178.396 176.117 0.118 0.000 1.163 13 I CA 1.143 62.466 61.300 0.038 0.000 1.457 13 I CB -0.294 37.676 38.000 -0.051 0.000 1.092 13 I HN 0.182 nan 8.210 nan 0.000 0.434 14 L N 2.651 124.016 121.223 0.236 0.000 2.051 14 L HA -0.253 4.085 4.340 -0.002 0.000 0.214 14 L C 2.808 179.765 176.870 0.145 0.000 1.076 14 L CA 3.253 58.260 54.840 0.279 0.000 0.758 14 L CB -1.140 41.057 42.059 0.231 0.000 0.890 14 L HN 0.358 nan 8.230 nan 0.000 0.433 15 K N -0.025 120.446 120.400 0.119 0.000 2.103 15 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 15 K C 2.309 179.002 176.600 0.155 0.000 1.048 15 K CA 1.796 58.162 56.287 0.131 0.000 0.930 15 K CB -0.946 31.612 32.500 0.097 0.000 0.716 15 K HN 0.571 nan 8.250 nan 0.000 0.444 16 R N -0.082 120.486 120.500 0.112 0.000 2.127 16 R HA 0.207 4.545 4.340 -0.002 0.000 0.217 16 R C 1.061 177.424 176.300 0.105 0.000 1.074 16 R CA 0.291 56.447 56.100 0.094 0.000 0.991 16 R CB -0.394 29.939 30.300 0.055 0.000 0.895 16 R HN 0.529 nan 8.270 nan 0.000 0.450 20 S N -0.294 115.483 115.700 0.128 0.000 2.597 20 S HA 0.584 5.053 4.470 -0.002 0.000 0.274 20 S C -3.226 171.414 174.600 0.066 0.000 1.132 20 S CA -0.876 57.377 58.200 0.088 0.000 0.835 20 S CB 1.482 64.722 63.200 0.065 0.000 1.092 20 S HN 0.164 nan 8.310 nan 0.000 0.457 21 P HA 0.339 nan 4.420 nan 0.000 0.263 21 P C -0.924 176.397 177.300 0.034 0.000 1.175 21 P CA -0.025 63.099 63.100 0.040 0.000 0.761 21 P CB 0.568 32.287 31.700 0.031 0.000 0.794 22 V N 2.492 122.424 119.914 0.030 0.000 2.924 22 V HA 0.448 4.566 4.120 -0.002 0.000 0.300 22 V C -0.383 175.719 176.094 0.013 0.000 1.227 22 V CA -0.427 61.886 62.300 0.022 0.000 0.954 22 V CB 2.297 34.135 31.823 0.024 0.000 1.055 22 V HN 0.661 nan 8.190 nan 0.000 0.429 23 S N 5.977 121.680 115.700 0.006 0.000 2.669 23 S HA 0.482 4.951 4.470 -0.002 0.000 0.270 23 S C 0.981 175.574 174.600 -0.011 0.000 1.225 23 S CA -0.285 57.915 58.200 -0.001 0.000 0.991 23 S CB 1.269 64.469 63.200 -0.001 0.000 0.987 23 S HN 0.829 nan 8.310 nan 0.000 0.552 24 R N 0.047 120.537 120.500 -0.017 0.000 2.096 24 R HA -0.046 4.292 4.340 -0.002 0.000 0.235 24 R C 2.078 178.364 176.300 -0.024 0.000 1.127 24 R CA 1.356 57.438 56.100 -0.029 0.000 0.968 24 R CB -0.993 29.288 30.300 -0.032 0.000 0.861 24 R HN 0.545 nan 8.270 nan 0.000 0.440 25 V N 1.380 121.285 119.914 -0.016 0.000 2.343 25 V HA -0.222 3.896 4.120 -0.002 0.000 0.247 25 V C 2.003 178.091 176.094 -0.011 0.000 1.051 25 V CA 1.810 64.102 62.300 -0.013 0.000 1.036 25 V CB -0.424 31.393 31.823 -0.009 0.000 0.654 25 V HN 0.343 nan 8.190 nan 0.000 0.451 26 E N -0.043 120.152 120.200 -0.008 0.000 2.077 26 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 26 E C 2.241 178.836 176.600 -0.008 0.000 0.989 26 E CA 1.190 57.587 56.400 -0.005 0.000 0.800 26 E CB -0.174 29.526 29.700 -0.000 0.000 0.746 26 E HN 0.494 nan 8.360 nan 0.000 0.452 27 L N 0.600 121.815 121.223 -0.013 0.000 1.976 27 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 27 L C 2.656 179.514 176.870 -0.021 0.000 1.071 27 L CA 1.133 55.962 54.840 -0.019 0.000 0.746 27 L CB -0.577 41.462 42.059 -0.034 0.000 0.890 27 L HN 0.147 nan 8.230 nan 0.000 0.432 28 A N -0.263 122.542 122.820 -0.026 0.000 1.903 28 A HA -0.303 4.015 4.320 -0.002 0.000 0.219 28 A C 2.256 179.830 177.584 -0.017 0.000 1.191 28 A CA 2.457 54.479 52.037 -0.024 0.000 0.638 28 A CB -0.785 18.200 19.000 -0.025 0.000 0.823 28 A HN 0.403 nan 8.150 nan 0.000 0.451 29 E N -0.788 119.404 120.200 -0.013 0.000 2.014 29 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 29 E C 2.159 178.755 176.600 -0.007 0.000 0.980 29 E CA 1.290 57.684 56.400 -0.009 0.000 0.807 29 E CB -0.549 29.146 29.700 -0.007 0.000 0.770 29 E HN 0.783 nan 8.360 nan 0.000 0.451 30 E N -0.783 119.414 120.200 -0.006 0.000 2.118 30 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 30 E C 2.162 178.759 176.600 -0.004 0.000 0.992 30 E CA 1.656 58.054 56.400 -0.003 0.000 0.804 30 E CB -0.112 29.588 29.700 -0.001 0.000 0.741 30 E HN 0.301 nan 8.360 nan 0.000 0.458 31 L N -1.047 120.172 121.223 -0.006 0.000 2.145 31 L HA 0.277 4.615 4.340 -0.002 0.000 0.201 31 L C 1.210 178.075 176.870 -0.009 0.000 1.075 31 L CA 0.698 55.534 54.840 -0.007 0.000 0.773 31 L CB -0.614 41.439 42.059 -0.010 0.000 0.936 31 L HN 0.551 nan 8.230 nan 0.000 0.451 32 G N -1.099 107.694 108.800 -0.012 0.000 3.445 32 G HA2 0.475 4.434 3.960 -0.002 0.000 0.686 32 G HA3 0.475 4.434 3.960 -0.002 0.000 0.686 32 G C -1.018 173.872 174.900 -0.016 0.000 1.113 32 G CA -0.007 45.085 45.100 -0.012 0.000 0.974 32 G HN 1.481 nan 8.290 nan 0.000 0.492 33 L N 0.212 121.424 121.223 -0.019 0.000 3.207 33 L HA 1.004 5.342 4.340 -0.002 0.000 0.286 33 L C 0.563 177.419 176.870 -0.023 0.000 0.968 33 L CA 0.288 55.114 54.840 -0.023 0.000 1.023 33 L CB 0.677 42.717 42.059 -0.031 0.000 1.564 33 L HN 2.375 nan 8.230 nan 0.000 0.384 34 T N -2.009 112.530 114.554 -0.026 0.000 2.913 34 T HA 0.399 4.748 4.350 -0.002 0.000 0.287 34 T C 1.055 175.737 174.700 -0.030 0.000 1.008 34 T CA 0.352 62.438 62.100 -0.024 0.000 1.067 34 T CB 1.192 70.047 68.868 -0.022 0.000 0.996 34 T HN 1.398 nan 8.240 nan 0.000 0.513 35 K N 1.059 121.444 120.400 -0.025 0.000 2.103 35 K HA -0.175 4.143 4.320 -0.002 0.000 0.207 35 K C 2.274 178.855 176.600 -0.031 0.000 1.048 35 K CA 1.985 58.256 56.287 -0.027 0.000 0.930 35 K CB -1.172 31.316 32.500 -0.020 0.000 0.716 35 K HN 0.892 nan 8.250 nan 0.000 0.444 36 T N -0.708 113.830 114.554 -0.028 0.000 3.023 36 T HA -0.081 4.267 4.350 -0.002 0.000 0.266 36 T C 1.848 176.527 174.700 -0.036 0.000 1.093 36 T CA 1.593 63.676 62.100 -0.028 0.000 1.129 36 T CB -0.530 68.325 68.868 -0.021 0.000 0.899 36 T HN 0.322 nan 8.240 nan 0.000 0.491 37 T N 0.178 114.709 114.554 -0.039 0.000 2.770 37 T HA -0.020 4.328 4.350 -0.002 0.000 0.263 37 T C 2.151 176.807 174.700 -0.073 0.000 1.039 37 T CA 1.560 63.631 62.100 -0.048 0.000 1.142 37 T CB -0.406 68.436 68.868 -0.042 0.000 0.868 37 T HN 0.174 nan 8.240 nan 0.000 0.435 38 V N 1.299 121.166 119.914 -0.078 0.000 2.307 38 V HA 0.032 4.151 4.120 -0.002 0.000 0.245 38 V C 2.987 179.015 176.094 -0.112 0.000 1.045 38 V CA 1.866 64.100 62.300 -0.110 0.000 1.024 38 V CB -1.413 30.356 31.823 -0.090 0.000 0.651 38 V HN 0.629 nan 8.190 nan 0.000 0.449 39 G N -0.276 108.479 108.800 -0.074 0.000 2.469 39 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.220 39 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.220 39 G C 1.608 176.471 174.900 -0.061 0.000 1.136 39 G CA 1.639 46.704 45.100 -0.059 0.000 0.759 39 G HN 0.624 nan 8.290 nan 0.000 0.562 40 E N 0.706 120.869 120.200 -0.062 0.000 2.076 40 E HA 0.125 4.473 4.350 -0.002 0.000 0.190 40 E C 2.345 178.902 176.600 -0.071 0.000 0.979 40 E CA 0.873 57.243 56.400 -0.051 0.000 0.807 40 E CB -0.391 nan 29.700 nan 0.000 0.761 40 E HN 0.515 nan 8.360 nan 0.000 0.454 41 I N 0.682 121.172 120.570 -0.133 0.000 2.315 41 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 41 I C 3.051 178.967 176.117 -0.335 0.000 1.117 41 I CA 0.999 62.156 61.300 -0.239 0.000 1.404 41 I CB -0.167 37.614 38.000 -0.364 0.000 1.071 41 I HN 0.362 nan 8.210 nan 0.000 0.419 42 A N 1.237 123.894 122.820 -0.272 0.000 1.940 42 A HA -0.285 4.033 4.320 -0.002 0.000 0.219 42 A C 2.621 180.184 177.584 -0.035 0.000 1.176 42 A CA 2.552 54.484 52.037 -0.175 0.000 0.631 42 A CB -0.895 18.037 19.000 -0.114 0.000 0.814 42 A HN 0.396 nan 8.150 nan 0.000 0.446 43 K N -0.753 119.630 120.400 -0.028 0.000 2.057 43 K HA 0.050 4.369 4.320 -0.002 0.000 0.207 43 K C 2.303 178.936 176.600 0.056 0.000 1.049 43 K CA 2.397 58.692 56.287 0.013 0.000 0.931 43 K CB -1.973 nan 32.500 nan 0.000 0.714 43 K HN 1.122 nan 8.250 nan 0.000 0.440 44 I N -0.065 120.554 120.570 0.081 0.000 2.133 44 I HA 0.018 4.187 4.170 -0.002 0.000 0.238 44 I C 2.608 178.874 176.117 0.249 0.000 1.074 44 I CA 1.912 63.305 61.300 0.154 0.000 1.342 44 I CB -1.337 36.781 38.000 0.196 0.000 1.053 44 I HN 0.408 nan 8.210 nan 0.000 0.404 45 F N -0.032 119.909 119.950 -0.015 0.000 2.091 45 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 45 F C 2.250 178.042 175.800 -0.013 0.000 1.103 45 F CA 2.087 60.076 58.000 -0.017 0.000 1.228 45 F CB -1.219 37.770 39.000 -0.017 0.000 0.984 45 F HN 0.261 nan 8.300 nan 0.000 0.477 46 L N 0.134 121.480 121.223 0.205 0.000 2.201 46 L HA -0.153 4.185 4.340 -0.002 0.000 0.212 46 L C 2.206 179.117 176.870 0.069 0.000 1.105 46 L CA 1.692 56.596 54.840 0.106 0.000 0.775 46 L CB -0.793 41.308 42.059 0.070 0.000 0.913 46 L HN 0.238 nan 8.230 nan 0.000 0.440 47 E N -0.757 119.485 120.200 0.070 0.000 2.076 47 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 47 E C 1.843 178.463 176.600 0.033 0.000 0.979 47 E CA 0.607 57.034 56.400 0.045 0.000 0.807 47 E CB 0.043 29.769 29.700 0.043 0.000 0.761 47 E HN 0.422 nan 8.360 nan 0.000 0.454 48 K N -0.528 119.892 120.400 0.033 0.000 2.515 48 K HA -0.024 4.295 4.320 -0.002 0.000 0.196 48 K C 0.933 177.527 176.600 -0.010 0.000 1.038 48 K CA 0.583 56.869 56.287 -0.001 0.000 0.967 48 K CB 0.144 32.620 32.500 -0.039 0.000 0.780 48 K HN 0.346 nan 8.250 nan 0.000 0.483 49 G N 1.390 110.192 108.800 0.004 0.000 2.143 49 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 49 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 49 G C 0.676 175.563 174.900 -0.021 0.000 0.991 49 G CA 0.202 45.302 45.100 0.000 0.000 0.689 49 G HN 0.318 nan 8.290 nan 0.000 0.522 50 I N -1.028 119.518 120.570 -0.040 0.000 2.585 50 I HA 0.144 4.312 4.170 -0.002 0.000 0.254 50 I C 1.046 177.145 176.117 -0.031 0.000 1.129 50 I CA 0.791 62.040 61.300 -0.086 0.000 1.455 50 I CB 0.179 38.045 38.000 -0.224 0.000 1.111 50 I HN 0.104 nan 8.210 nan 0.000 0.433 51 V N 0.546 120.481 119.914 0.035 0.000 3.001 51 V HA 0.485 4.604 4.120 -0.002 0.000 0.314 51 V C -0.477 175.650 176.094 0.055 0.000 1.099 51 V CA -0.675 61.668 62.300 0.072 0.000 0.989 51 V CB 2.947 34.872 31.823 0.170 0.000 1.040 51 V HN -0.190 nan 8.190 nan 0.000 0.434 52 V N 1.360 121.300 119.914 0.044 0.000 2.962 52 V HA 0.557 4.675 4.120 -0.002 0.000 0.313 52 V C -0.688 175.425 176.094 0.031 0.000 1.099 52 V CA -0.814 61.506 62.300 0.033 0.000 0.971 52 V CB 2.185 34.021 31.823 0.022 0.000 1.028 52 V HN 0.880 nan 8.190 nan 0.000 0.430 53 E N 1.795 122.010 120.200 0.025 0.000 2.171 53 E HA 0.642 4.991 4.350 -0.002 0.000 0.271 53 E C -1.176 175.433 176.600 0.016 0.000 0.916 53 E CA -0.498 55.913 56.400 0.020 0.000 0.774 53 E CB 2.250 31.959 29.700 0.016 0.000 1.128 53 E HN 0.712 nan 8.360 nan 0.000 0.403 54 E N 1.891 122.100 120.200 0.015 0.000 2.331 54 E HA 0.194 4.543 4.350 -0.002 0.000 0.275 54 E C -1.036 175.571 176.600 0.011 0.000 0.895 54 E CA -0.839 55.569 56.400 0.013 0.000 0.753 54 E CB 2.571 32.279 29.700 0.014 0.000 1.216 54 E HN 0.162 nan 8.360 nan 0.000 0.434 55 K N 2.207 122.612 120.400 0.010 0.000 2.436 55 K HA 0.015 4.334 4.320 -0.002 0.000 0.275 55 K C -0.585 176.020 176.600 0.009 0.000 0.999 55 K CA -0.022 56.270 56.287 0.008 0.000 0.980 55 K CB 0.464 32.968 32.500 0.007 0.000 0.919 55 K HN 0.433 nan 8.250 nan 0.000 0.484 56 D N 1.701 122.107 120.400 0.008 0.000 2.341 56 D HA -0.008 4.630 4.640 -0.002 0.000 0.245 56 D C -0.243 176.062 176.300 0.008 0.000 1.106 56 D CA 0.050 54.056 54.000 0.009 0.000 0.905 56 D CB 1.201 42.006 40.800 0.009 0.000 1.202 56 D HN 0.543 nan 8.370 nan 0.000 0.426 57 S N 1.935 117.641 115.700 0.009 0.000 2.405 57 S HA 0.373 4.842 4.470 -0.002 0.000 0.291 57 S C -1.467 173.138 174.600 0.007 0.000 1.137 57 S CA -1.112 57.093 58.200 0.008 0.000 1.061 57 S CB 0.392 63.597 63.200 0.009 0.000 1.001 57 S HN 0.284 nan 8.310 nan 0.000 0.507 64 P HA 0.574 nan 4.420 nan 0.000 0.274 64 P C -0.873 176.429 177.300 0.003 0.000 1.246 64 P CA 0.758 63.859 63.100 0.003 0.000 0.795 64 P CB 1.189 32.891 31.700 0.003 0.000 1.006 65 T N -3.064 111.492 114.554 0.003 0.000 2.868 65 T HA 0.557 4.905 4.350 -0.002 0.000 0.306 65 T C -0.765 173.938 174.700 0.004 0.000 1.224 65 T CA -0.910 61.192 62.100 0.003 0.000 1.012 65 T CB 1.664 70.533 68.868 0.003 0.000 1.221 65 T HN 0.331 nan 8.240 nan 0.000 0.499 66 K N 1.015 121.417 120.400 0.004 0.000 2.316 66 K HA 0.865 5.183 4.320 -0.002 0.000 0.251 66 K C -0.388 176.216 176.600 0.006 0.000 0.934 66 K CA -0.889 55.402 56.287 0.006 0.000 0.802 66 K CB 2.037 34.540 32.500 0.005 0.000 1.171 66 K HN 0.829 nan 8.250 nan 0.000 0.426 67 S N 0.866 116.572 115.700 0.010 0.000 2.704 67 S HA 0.638 5.106 4.470 -0.002 0.000 0.305 67 S C -0.427 174.183 174.600 0.017 0.000 1.107 67 S CA -0.866 57.341 58.200 0.013 0.000 0.993 67 S CB 0.683 63.893 63.200 0.016 0.000 1.110 67 S HN 0.442 nan 8.310 nan 0.000 0.534 68 L N 1.937 123.173 121.223 0.022 0.000 2.307 68 L HA 0.562 4.900 4.340 -0.002 0.000 0.284 68 L C -0.371 176.524 176.870 0.042 0.000 1.023 68 L CA -0.632 54.229 54.840 0.034 0.000 0.810 68 L CB 1.369 43.450 42.059 0.036 0.000 1.231 68 L HN 0.384 nan 8.230 nan 0.000 0.423 69 K N 3.399 123.824 120.400 0.043 0.000 2.375 69 K HA 0.573 4.891 4.320 -0.002 0.000 0.249 69 K C -0.472 176.149 176.600 0.035 0.000 0.942 69 K CA -0.855 55.455 56.287 0.037 0.000 0.806 69 K CB 2.780 35.295 32.500 0.025 0.000 1.227 69 K HN 0.344 nan 8.250 nan 0.000 0.430 70 I N 1.832 122.416 120.570 0.023 0.000 2.648 70 I HA 0.075 4.244 4.170 -0.002 0.000 0.284 70 I C 0.976 177.081 176.117 -0.020 0.000 1.153 70 I CA 0.230 61.528 61.300 -0.005 0.000 1.426 70 I CB 1.067 39.047 38.000 -0.035 0.000 1.381 70 I HN 0.693 nan 8.210 nan 0.000 0.571 71 S N 8.561 124.242 115.700 -0.031 0.000 2.465 71 S HA 0.285 4.754 4.470 -0.002 0.000 0.279 71 S C -1.109 173.445 174.600 -0.077 0.000 1.201 71 S CA -1.364 56.814 58.200 -0.036 0.000 1.053 71 S CB 0.895 64.080 63.200 -0.025 0.000 0.953 71 S HN 0.414 nan 8.310 nan 0.000 0.488 72 P HA -0.114 nan 4.420 nan 0.000 0.219 72 P C 0.994 178.155 177.300 -0.233 0.000 1.146 72 P CA 0.964 63.991 63.100 -0.122 0.000 0.808 72 P CB 0.014 31.685 31.700 -0.048 0.000 0.779 73 N N 0.270 118.891 118.700 -0.132 0.000 2.459 73 N HA -0.108 4.631 4.740 -0.002 0.000 0.181 73 N C 1.615 177.013 175.510 -0.186 0.000 1.046 73 N CA 0.935 53.922 53.050 -0.104 0.000 0.904 73 N CB -0.907 37.602 38.487 0.036 0.000 0.964 73 N HN 0.226 nan 8.380 nan 0.000 0.444 74 C N -1.447 117.748 119.300 -0.175 0.000 2.456 74 C HA 0.637 5.095 4.460 -0.002 0.000 0.279 74 C C 0.899 175.820 174.990 -0.115 0.000 1.427 74 C CA -0.219 58.739 59.018 -0.101 0.000 1.778 74 C CB -1.515 26.180 27.740 -0.074 0.000 1.842 74 C HN 0.364 nan 8.230 nan 0.000 0.531 75 A N -0.809 121.818 122.820 -0.322 0.000 2.513 75 A HA 0.694 5.012 4.320 -0.002 0.000 0.296 75 A C -1.837 175.420 177.584 -0.544 0.000 1.052 75 A CA -0.353 51.519 52.037 -0.275 0.000 0.714 75 A CB 0.514 19.482 19.000 -0.053 0.000 1.279 75 A HN 0.395 nan 8.150 nan 0.000 0.397 76 Y N 1.132 121.369 120.300 -0.106 0.000 2.350 76 Y HA 0.592 5.140 4.550 -0.003 0.000 0.338 76 Y C 0.278 176.097 175.900 -0.135 0.000 0.961 76 Y CA -0.714 57.331 58.100 -0.092 0.000 1.100 76 Y CB 2.373 40.793 38.460 -0.067 0.000 1.179 76 Y HN 0.899 nan 8.280 nan 0.000 0.454 77 V N 1.625 121.552 119.914 0.022 0.000 3.078 77 V HA 0.772 4.890 4.120 -0.002 0.000 0.311 77 V C -1.767 174.333 176.094 0.009 0.000 1.138 77 V CA -1.107 61.178 62.300 -0.026 0.000 1.007 77 V CB 2.228 34.020 31.823 -0.050 0.000 1.045 77 V HN 0.569 nan 8.190 nan 0.000 0.432 78 L N 2.428 123.653 121.223 0.002 0.000 2.346 78 L HA 1.013 5.352 4.340 -0.002 0.000 0.274 78 L C 0.315 177.200 176.870 0.026 0.000 1.007 78 L CA 0.292 55.141 54.840 0.014 0.000 0.818 78 L CB 1.609 43.659 42.059 -0.015 0.000 1.284 78 L HN 1.184 nan 8.230 nan 0.000 0.424 79 G N 4.960 113.782 108.800 0.037 0.000 2.448 79 G HA2 0.713 4.672 3.960 -0.002 0.000 0.324 79 G HA3 0.713 4.672 3.960 -0.002 0.000 0.324 79 G C -1.335 173.592 174.900 0.045 0.000 1.203 79 G CA -0.457 44.665 45.100 0.037 0.000 0.954 79 G HN 0.590 nan 8.290 nan 0.000 0.480 80 I N 0.641 121.233 120.570 0.037 0.000 2.619 80 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 80 I C -0.689 175.449 176.117 0.034 0.000 1.100 80 I CA -0.802 60.521 61.300 0.039 0.000 1.043 80 I CB 2.693 40.707 38.000 0.024 0.000 1.239 80 I HN 0.743 nan 8.210 nan 0.000 0.420 81 E N 5.916 126.144 120.200 0.047 0.000 2.199 81 E HA 0.656 5.004 4.350 -0.002 0.000 0.269 81 E C -1.679 174.954 176.600 0.054 0.000 0.899 81 E CA -0.767 55.660 56.400 0.046 0.000 0.772 81 E CB 2.563 32.296 29.700 0.055 0.000 1.155 81 E HN 0.207 nan 8.360 nan 0.000 0.408 82 V N 3.128 123.072 119.914 0.050 0.000 2.417 82 V HA 0.459 4.578 4.120 -0.002 0.000 0.291 82 V C 0.076 176.231 176.094 0.101 0.000 1.024 82 V CA -0.207 62.133 62.300 0.067 0.000 0.861 82 V CB 1.408 33.263 31.823 0.053 0.000 0.985 82 V HN 0.967 nan 8.190 nan 0.000 0.436 83 T N 1.641 116.265 114.554 0.117 0.000 2.907 83 T HA 0.618 4.967 4.350 -0.002 0.000 0.290 83 T C 1.168 175.954 174.700 0.142 0.000 1.066 83 T CA 0.057 62.246 62.100 0.148 0.000 1.012 83 T CB 1.915 70.845 68.868 0.104 0.000 1.184 83 T HN 0.614 nan 8.240 nan 0.000 0.522 84 R N 0.554 121.127 120.500 0.121 0.000 2.096 84 R HA -0.040 4.298 4.340 -0.002 0.000 0.235 84 R C 1.470 177.775 176.300 0.008 0.000 1.127 84 R CA 2.237 58.347 56.100 0.016 0.000 0.968 84 R CB -1.641 28.603 30.300 -0.094 0.000 0.861 84 R HN 0.850 nan 8.270 nan 0.000 0.440 85 D N -1.142 119.270 120.400 0.020 0.000 2.367 85 D HA 0.111 4.750 4.640 -0.002 0.000 0.207 85 D C 0.114 176.435 176.300 0.034 0.000 1.034 85 D CA 0.305 54.314 54.000 0.015 0.000 0.861 85 D CB 0.663 41.468 40.800 0.008 0.000 0.943 85 D HN 0.719 nan 8.370 nan 0.000 0.515 86 E N -0.076 120.155 120.200 0.051 0.000 2.401 86 E HA 0.398 4.747 4.350 -0.002 0.000 0.280 86 E C -1.655 174.991 176.600 0.076 0.000 1.039 86 E CA -0.551 55.888 56.400 0.065 0.000 0.814 86 E CB 1.842 31.579 29.700 0.061 0.000 1.275 86 E HN -0.187 nan 8.360 nan 0.000 0.448 87 I N 2.018 122.644 120.570 0.093 0.000 2.466 87 I HA 0.613 4.781 4.170 -0.002 0.000 0.289 87 I C -0.510 175.680 176.117 0.121 0.000 1.026 87 I CA -0.701 60.653 61.300 0.090 0.000 1.078 87 I CB 1.785 39.823 38.000 0.064 0.000 1.249 87 I HN 0.561 nan 8.210 nan 0.000 0.429 88 A N 4.845 127.728 122.820 0.106 0.000 2.356 88 A HA 0.978 5.297 4.320 -0.002 0.000 0.323 88 A C -0.758 176.895 177.584 0.115 0.000 1.119 88 A CA -0.496 51.614 52.037 0.122 0.000 0.790 88 A CB 1.690 20.753 19.000 0.105 0.000 1.273 88 A HN 0.807 nan 8.150 nan 0.000 0.452 89 A N -0.190 122.713 122.820 0.138 0.000 2.454 89 A HA 0.700 5.018 4.320 -0.002 0.000 0.302 89 A C -0.961 176.716 177.584 0.155 0.000 1.079 89 A CA -0.405 51.705 52.037 0.121 0.000 0.731 89 A CB 1.281 20.345 19.000 0.106 0.000 1.299 89 A HN 1.867 nan 8.150 nan 0.000 0.413 90 C N 2.610 121.994 119.300 0.141 0.000 2.505 90 C HA 0.675 5.133 4.460 -0.002 0.000 0.342 90 C C -1.384 173.694 174.990 0.147 0.000 1.121 90 C CA -0.513 58.616 59.018 0.185 0.000 1.306 90 C CB 0.024 27.898 27.740 0.223 0.000 1.897 90 C HN 1.003 nan 8.230 nan 0.000 0.446 91 L N 8.417 129.729 121.223 0.149 0.000 2.282 91 L HA 0.834 5.172 4.340 -0.002 0.000 0.288 91 L C -0.172 176.786 176.870 0.145 0.000 1.033 91 L CA 0.029 54.938 54.840 0.115 0.000 0.807 91 L CB 1.066 43.175 42.059 0.084 0.000 1.209 91 L HN 0.734 nan 8.230 nan 0.000 0.423 92 I N 0.576 121.223 120.570 0.130 0.000 3.145 92 I HA 0.736 4.905 4.170 -0.002 0.000 0.313 92 I C -1.154 175.044 176.117 0.135 0.000 1.122 92 I CA -0.884 60.496 61.300 0.133 0.000 0.987 92 I CB 2.200 40.254 38.000 0.089 0.000 1.236 92 I HN 0.620 nan 8.210 nan 0.000 0.453 93 D N 2.314 122.763 120.400 0.081 0.000 2.549 93 D HA 0.494 5.133 4.640 -0.002 0.000 0.270 93 D C 0.825 177.014 176.300 -0.186 0.000 1.181 93 D CA -0.390 53.546 54.000 -0.106 0.000 1.070 93 D CB 1.273 42.050 40.800 -0.040 0.000 1.154 93 D HN 0.695 nan 8.370 nan 0.000 0.602 94 A N -0.318 122.329 122.820 -0.289 0.000 2.121 94 A HA 0.073 4.391 4.320 -0.002 0.000 0.218 94 A C 1.164 178.653 177.584 -0.157 0.000 1.154 94 A CA 0.560 52.468 52.037 -0.216 0.000 0.679 94 A CB -0.611 18.259 19.000 -0.217 0.000 0.795 94 A HN 0.413 nan 8.150 nan 0.000 0.458 98 I N 2.804 123.457 120.570 0.139 0.000 2.379 98 I HA 0.108 4.276 4.170 -0.002 0.000 0.290 98 I C 1.684 177.884 176.117 0.139 0.000 1.063 98 I CA -0.161 61.244 61.300 0.175 0.000 1.351 98 I CB 0.618 38.727 38.000 0.182 0.000 1.410 98 I HN 0.438 nan 8.210 nan 0.000 0.505 99 L N 6.310 127.614 121.223 0.134 0.000 2.162 99 L HA 0.260 4.599 4.340 -0.002 0.000 0.205 99 L C 0.923 177.833 176.870 0.066 0.000 1.086 99 L CA 0.434 55.330 54.840 0.092 0.000 0.778 99 L CB -0.262 41.848 42.059 0.085 0.000 0.928 99 L HN 0.729 nan 8.230 nan 0.000 0.446 100 A N -0.742 122.131 122.820 0.088 0.000 2.594 100 A HA 0.599 4.917 4.320 -0.002 0.000 0.296 100 A C -1.579 176.078 177.584 0.122 0.000 1.061 100 A CA -0.575 51.486 52.037 0.041 0.000 0.689 100 A CB 0.969 19.974 19.000 0.010 0.000 1.280 100 A HN 0.432 nan 8.150 nan 0.000 0.406 101 H N -0.691 118.414 119.070 0.057 0.000 2.961 101 H HA 0.867 5.421 4.556 -0.003 0.000 0.371 101 H C -0.729 174.629 175.328 0.050 0.000 1.190 101 H CA -0.162 55.926 56.048 0.066 0.000 1.138 101 H CB 1.512 31.319 29.762 0.074 0.000 1.816 101 H HN 0.827 nan 8.280 nan 0.000 0.551 102 E N 1.392 121.706 120.200 0.189 0.000 2.447 102 E HA 0.772 5.121 4.350 -0.002 0.000 0.279 102 E C -1.765 174.914 176.600 0.130 0.000 1.053 102 E CA -1.713 54.747 56.400 0.099 0.000 0.840 102 E CB 2.039 31.784 29.700 0.075 0.000 1.409 102 E HN 0.905 nan 8.360 nan 0.000 0.461 103 A N 1.340 124.176 122.820 0.026 0.000 2.465 103 A HA 0.482 4.801 4.320 -0.002 0.000 0.292 103 A C -1.661 175.871 177.584 -0.087 0.000 1.041 103 A CA -0.686 51.384 52.037 0.054 0.000 0.718 103 A CB 1.169 20.203 19.000 0.056 0.000 1.266 103 A HN 0.620 nan 8.150 nan 0.000 0.403 104 H N 2.551 121.643 119.070 0.037 0.000 2.638 104 H HA 0.339 4.893 4.556 -0.002 0.000 0.317 104 H C -2.675 172.668 175.328 0.024 0.000 1.006 104 H CA -1.400 54.665 56.048 0.027 0.000 1.222 104 H CB 1.707 31.483 29.762 0.023 0.000 1.419 104 H HN 0.406 nan 8.280 nan 0.000 0.489 105 P HA 0.082 nan 4.420 nan 0.000 0.272 105 P C -0.050 177.291 177.300 0.068 0.000 1.223 105 P CA -0.202 62.938 63.100 0.066 0.000 0.784 105 P CB 1.087 32.809 31.700 0.036 0.000 0.923 106 L N 3.373 124.624 121.223 0.047 0.000 2.344 106 L HA 0.532 4.871 4.340 -0.002 0.000 0.272 106 L C -1.772 175.109 176.870 0.019 0.000 1.035 106 L CA -2.116 52.743 54.840 0.032 0.000 0.807 106 L CB 0.920 42.993 42.059 0.023 0.000 1.237 106 L HN 0.300 nan 8.230 nan 0.000 0.442 107 P HA 0.115 nan 4.420 nan 0.000 0.274 107 P C -0.754 176.544 177.300 -0.003 0.000 1.246 107 P CA -0.513 62.590 63.100 0.006 0.000 0.795 107 P CB 0.659 32.363 31.700 0.005 0.000 1.006 108 S N 2.053 117.749 115.700 -0.007 0.000 2.596 108 S HA -0.035 4.433 4.470 -0.002 0.000 0.298 108 S C 0.117 174.706 174.600 -0.019 0.000 1.255 108 S CA 0.188 58.379 58.200 -0.015 0.000 1.083 108 S CB -0.719 62.473 63.200 -0.013 0.000 0.837 108 S HN 0.451 nan 8.310 nan 0.000 0.499 109 Q N 0.838 120.621 119.800 -0.030 0.000 2.417 109 Q HA -0.143 4.196 4.340 -0.002 0.000 0.362 109 Q C -0.573 175.412 176.000 -0.025 0.000 1.384 109 Q CA 0.411 56.193 55.803 -0.035 0.000 1.017 109 Q CB -1.857 26.862 28.738 -0.032 0.000 1.157 109 Q HN 0.710 nan 8.270 nan 0.000 0.313 110 S N 1.525 117.210 115.700 -0.025 0.000 2.554 110 S HA 0.391 4.859 4.470 -0.002 0.000 0.278 110 S C 0.284 174.875 174.600 -0.014 0.000 1.242 110 S CA -0.877 57.314 58.200 -0.015 0.000 1.051 110 S CB 1.139 64.332 63.200 -0.010 0.000 0.986 110 S HN 0.275 nan 8.310 nan 0.000 0.502 111 D N 1.107 121.501 120.400 -0.010 0.000 2.384 111 D HA 0.133 4.772 4.640 -0.002 0.000 0.244 111 D C 1.376 177.672 176.300 -0.006 0.000 1.251 111 D CA -0.398 53.599 54.000 -0.005 0.000 0.961 111 D CB 0.367 41.165 40.800 -0.002 0.000 1.116 111 D HN 0.461 nan 8.370 nan 0.000 0.484 112 R N 0.565 121.066 120.500 0.001 0.000 2.094 112 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 112 R C 1.745 178.031 176.300 -0.022 0.000 1.137 112 R CA 1.826 57.925 56.100 -0.000 0.000 0.943 112 R CB -0.069 30.239 30.300 0.013 0.000 0.850 112 R HN 0.593 nan 8.270 nan 0.000 0.433 113 E N -0.005 120.189 120.200 -0.010 0.000 2.106 113 E HA -0.202 4.146 4.350 -0.002 0.000 0.192 113 E C 1.668 178.249 176.600 -0.033 0.000 0.984 113 E CA 1.432 57.825 56.400 -0.011 0.000 0.806 113 E CB 0.115 29.823 29.700 0.014 0.000 0.750 113 E HN 0.494 nan 8.360 nan 0.000 0.458 114 E N -0.453 119.732 120.200 -0.025 0.000 2.072 114 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 114 E C 2.106 178.676 176.600 -0.049 0.000 0.982 114 E CA 1.473 57.857 56.400 -0.026 0.000 0.803 114 E CB 0.044 29.737 29.700 -0.012 0.000 0.755 114 E HN 0.222 nan 8.360 nan 0.000 0.453 115 T N 1.773 116.295 114.554 -0.054 0.000 2.708 115 T HA -0.107 4.241 4.350 -0.002 0.000 0.266 115 T C 1.993 176.606 174.700 -0.146 0.000 1.037 115 T CA 0.783 62.844 62.100 -0.064 0.000 1.146 115 T CB -0.215 68.635 68.868 -0.031 0.000 0.865 115 T HN 0.069 nan 8.240 nan 0.000 0.435 116 L N 1.186 122.278 121.223 -0.219 0.000 2.079 116 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 116 L C 2.594 179.038 176.870 -0.709 0.000 1.081 116 L CA 0.938 55.474 54.840 -0.507 0.000 0.752 116 L CB -0.628 41.118 42.059 -0.523 0.000 0.896 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 N N -0.286 118.214 118.700 -0.333 0.000 2.104 117 N HA -0.095 4.643 4.740 -0.002 0.000 0.190 117 N C 0.908 176.364 175.510 -0.089 0.000 1.024 117 N CA 0.683 53.662 53.050 -0.119 0.000 0.853 117 N CB -0.382 38.102 38.487 -0.005 0.000 1.008 117 N HN 0.029 nan 8.380 nan 0.000 0.424 121 R N 1.515 122.089 120.500 0.124 0.000 2.083 121 R HA -0.120 4.219 4.340 -0.002 0.000 0.237 121 R C 1.648 177.911 176.300 -0.061 0.000 1.137 121 R CA 2.567 58.672 56.100 0.009 0.000 0.951 121 R CB -0.580 29.673 30.300 -0.079 0.000 0.851 121 R HN 0.415 nan 8.270 nan 0.000 0.434 122 I N 0.518 121.000 120.570 -0.146 0.000 2.179 122 I HA -0.297 3.871 4.170 -0.002 0.000 0.242 122 I C 2.316 178.394 176.117 -0.065 0.000 1.088 122 I CA 1.455 62.676 61.300 -0.131 0.000 1.357 122 I CB -0.198 37.724 38.000 -0.130 0.000 1.051 122 I HN 0.257 nan 8.210 nan 0.000 0.409 123 I N 0.467 120.987 120.570 -0.083 0.000 2.252 123 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 123 I C 2.029 178.064 176.117 -0.136 0.000 1.102 123 I CA 1.293 62.472 61.300 -0.201 0.000 1.385 123 I CB -0.536 37.168 38.000 -0.493 0.000 1.064 123 I HN 0.224 nan 8.210 nan 0.000 0.414 124 D N 0.825 121.229 120.400 0.007 0.000 2.149 124 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 124 D C 2.302 178.616 176.300 0.023 0.000 0.990 124 D CA 1.153 55.198 54.000 0.075 0.000 0.839 124 D CB -0.289 40.580 40.800 0.115 0.000 0.948 124 D HN 0.282 nan 8.370 nan 0.000 0.460 125 R N 0.358 120.862 120.500 0.007 0.000 2.081 125 R HA -0.035 4.304 4.340 -0.002 0.000 0.235 125 R C 2.224 178.521 176.300 -0.005 0.000 1.131 125 R CA 1.311 57.417 56.100 0.010 0.000 0.960 125 R CB -0.184 30.133 30.300 0.028 0.000 0.856 125 R HN 0.134 nan 8.270 nan 0.000 0.436 126 A N 1.058 123.864 122.820 -0.023 0.000 1.898 126 A HA -0.143 4.176 4.320 -0.002 0.000 0.214 126 A C 2.020 179.574 177.584 -0.049 0.000 1.183 126 A CA 1.125 53.141 52.037 -0.034 0.000 0.622 126 A CB -0.277 18.698 19.000 -0.041 0.000 0.824 126 A HN 0.190 nan 8.150 nan 0.000 0.444 127 K N 0.194 120.562 120.400 -0.053 0.000 2.009 127 K HA -0.193 4.126 4.320 -0.002 0.000 0.210 127 K C 0.814 177.398 176.600 -0.025 0.000 1.049 127 K CA 1.520 57.785 56.287 -0.036 0.000 0.929 127 K CB -0.300 32.199 32.500 -0.001 0.000 0.714 127 K HN 0.502 nan 8.250 nan 0.000 0.440 132 K N 0.980 121.350 120.400 -0.050 0.000 2.288 132 K HA 0.104 4.422 4.320 -0.002 0.000 0.201 132 K C 1.433 178.003 176.600 -0.050 0.000 1.048 132 K CA 0.739 57.001 56.287 -0.041 0.000 0.956 132 K CB 0.256 32.735 32.500 -0.034 0.000 0.746 132 K HN 0.091 nan 8.250 nan 0.000 0.461 133 L N 0.134 121.311 121.223 -0.076 0.000 2.653 133 L HA 0.164 4.503 4.340 -0.002 0.000 0.232 133 L C 0.868 177.692 176.870 -0.077 0.000 1.169 133 L CA -0.013 54.776 54.840 -0.084 0.000 0.951 133 L CB 0.021 42.001 42.059 -0.131 0.000 1.181 133 L HN 0.354 nan 8.230 nan 0.000 0.460 134 G N -0.394 108.371 108.800 -0.058 0.000 2.168 134 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.263 134 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.263 134 G C 0.378 175.258 174.900 -0.034 0.000 0.977 134 G CA 0.631 45.709 45.100 -0.036 0.000 0.659 134 G HN 0.417 nan 8.290 nan 0.000 0.533 135 S N -0.671 114.985 115.700 -0.074 0.000 2.788 135 S HA 0.883 5.351 4.470 -0.002 0.000 0.291 135 S C -0.029 174.538 174.600 -0.055 0.000 1.061 135 S CA 0.437 58.605 58.200 -0.053 0.000 0.923 135 S CB 1.129 64.266 63.200 -0.104 0.000 1.339 135 S HN 1.102 nan 8.310 nan 0.000 0.591 136 K N -0.009 120.376 120.400 -0.025 0.000 2.533 136 K HA 0.621 4.940 4.320 -0.002 0.000 0.272 136 K C -1.840 174.758 176.600 -0.004 0.000 0.985 136 K CA -0.894 55.381 56.287 -0.020 0.000 0.876 136 K CB 0.846 33.349 32.500 0.005 0.000 1.452 136 K HN 0.391 nan 8.250 nan 0.000 0.439 137 L N 1.859 123.063 121.223 -0.032 0.000 2.281 137 L HA 0.301 4.639 4.340 -0.002 0.000 0.285 137 L C 0.148 176.961 176.870 -0.094 0.000 1.074 137 L CA 0.545 55.358 54.840 -0.045 0.000 0.817 137 L CB 1.272 43.291 42.059 -0.066 0.000 1.168 137 L HN 0.854 nan 8.230 nan 0.000 0.434 138 S N 3.365 118.951 115.700 -0.189 0.000 2.470 138 S HA 0.604 5.073 4.470 -0.002 0.000 0.222 138 S C 0.373 174.701 174.600 -0.454 0.000 1.024 138 S CA 0.395 58.347 58.200 -0.414 0.000 0.931 138 S CB 0.173 62.870 63.200 -0.837 0.000 0.791 138 S HN 0.841 nan 8.310 nan 0.000 0.513 139 A N 0.397 123.035 122.820 -0.304 0.000 2.564 139 A HA 0.765 5.083 4.320 -0.002 0.000 0.291 139 A C -2.288 175.270 177.584 -0.043 0.000 1.102 139 A CA -0.677 51.276 52.037 -0.140 0.000 0.660 139 A CB 0.893 19.903 19.000 0.017 0.000 1.283 139 A HN 0.312 nan 8.150 nan 0.000 0.430 140 L N -0.677 120.561 121.223 0.025 0.000 2.505 140 L HA 0.846 5.184 4.340 -0.002 0.000 0.259 140 L C -1.167 175.816 176.870 0.189 0.000 0.952 140 L CA 0.260 55.132 54.840 0.055 0.000 0.840 140 L CB 2.356 44.388 42.059 -0.044 0.000 1.358 140 L HN 0.705 nan 8.230 nan 0.000 0.409 141 T N 3.573 118.245 114.554 0.196 0.000 2.840 141 T HA 0.614 4.962 4.350 -0.002 0.000 0.287 141 T C -1.032 173.727 174.700 0.099 0.000 0.991 141 T CA -0.341 61.903 62.100 0.240 0.000 0.964 141 T CB 1.498 70.556 68.868 0.317 0.000 0.954 141 T HN 0.429 nan 8.240 nan 0.000 0.438 142 V N 3.086 123.044 119.914 0.073 0.000 2.407 142 V HA 0.726 4.844 4.120 -0.002 0.000 0.278 142 V C 0.350 176.444 176.094 0.001 0.000 1.037 142 V CA -0.763 61.555 62.300 0.030 0.000 0.900 142 V CB 1.213 33.051 31.823 0.025 0.000 0.983 142 V HN 1.034 nan 8.190 nan 0.000 0.459 143 A N 4.382 127.197 122.820 -0.009 0.000 2.288 143 A HA 0.934 5.252 4.320 -0.002 0.000 0.320 143 A C -0.009 177.562 177.584 -0.023 0.000 1.217 143 A CA -0.094 51.925 52.037 -0.030 0.000 0.840 143 A CB 1.092 20.073 19.000 -0.031 0.000 1.179 143 A HN 1.305 nan 8.150 nan 0.000 0.504 144 A N 3.532 126.324 122.820 -0.047 0.000 2.527 144 A HA 0.971 5.290 4.320 -0.002 0.000 0.293 144 A C -3.169 174.343 177.584 -0.119 0.000 1.117 144 A CA -1.844 50.144 52.037 -0.083 0.000 0.723 144 A CB 1.239 20.169 19.000 -0.115 0.000 1.313 144 A HN 0.528 nan 8.150 nan 0.000 0.411 145 P HA 0.502 nan 4.420 nan 0.000 0.276 145 P C 0.661 177.812 177.300 -0.249 0.000 1.244 145 P CA 1.473 64.449 63.100 -0.206 0.000 0.801 145 P CB 0.805 32.356 31.700 -0.247 0.000 1.006 146 G N 1.100 109.834 108.800 -0.111 0.000 2.693 146 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.226 146 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.226 146 G C -2.841 172.041 174.900 -0.031 0.000 1.354 146 G CA -0.758 44.301 45.100 -0.069 0.000 0.873 146 G HN 0.559 nan 8.290 nan 0.000 0.562 147 P HA 0.603 nan 4.420 nan 0.000 0.275 147 P C -0.254 177.061 177.300 0.026 0.000 1.228 147 P CA 0.050 63.187 63.100 0.061 0.000 0.786 147 P CB 0.894 32.638 31.700 0.075 0.000 0.927 148 I N 1.320 121.918 120.570 0.045 0.000 2.656 148 I HA 0.184 4.352 4.170 -0.002 0.000 0.292 148 I C -0.143 175.990 176.117 0.026 0.000 1.144 148 I CA -0.755 60.555 61.300 0.017 0.000 1.038 148 I CB 2.523 40.522 38.000 -0.002 0.000 1.244 148 I HN 0.202 nan 8.210 nan 0.000 0.420 149 D N 4.019 124.434 120.400 0.024 0.000 2.435 149 D HA 0.044 4.682 4.640 -0.002 0.000 0.230 149 D C 1.025 177.348 176.300 0.038 0.000 1.215 149 D CA 0.332 54.348 54.000 0.026 0.000 0.947 149 D CB 0.988 41.804 40.800 0.025 0.000 1.048 149 D HN 0.566 nan 8.370 nan 0.000 0.512 150 T N 1.467 116.045 114.554 0.039 0.000 2.915 150 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 150 T C 1.535 176.299 174.700 0.107 0.000 1.071 150 T CA 1.670 63.811 62.100 0.068 0.000 1.132 150 T CB 0.246 69.140 68.868 0.044 0.000 0.878 150 T HN 0.347 nan 8.240 nan 0.000 0.479 151 E N 0.511 120.756 120.200 0.074 0.000 2.051 151 E HA 0.048 4.396 4.350 -0.002 0.000 0.189 151 E C 2.414 179.060 176.600 0.077 0.000 0.979 151 E CA 0.772 57.221 56.400 0.082 0.000 0.803 151 E CB -0.146 29.584 29.700 0.049 0.000 0.761 151 E HN 0.635 nan 8.360 nan 0.000 0.451 152 R N -1.125 119.407 120.500 0.053 0.000 2.240 152 R HA 0.183 4.522 4.340 -0.002 0.000 0.203 152 R C 1.383 177.705 176.300 0.038 0.000 1.011 152 R CA 0.615 56.738 56.100 0.038 0.000 1.007 152 R CB 0.371 30.687 30.300 0.027 0.000 0.911 152 R HN 0.419 nan 8.270 nan 0.000 0.468 153 G N 2.145 110.977 108.800 0.053 0.000 2.341 153 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.278 153 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.278 153 G C -0.200 174.720 174.900 0.032 0.000 1.111 153 G CA -0.172 44.958 45.100 0.051 0.000 0.982 153 G HN 0.215 nan 8.290 nan 0.000 0.502 154 I N -0.102 120.485 120.570 0.028 0.000 2.545 154 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 154 I C 0.513 176.635 176.117 0.008 0.000 1.040 154 I CA -1.308 60.003 61.300 0.019 0.000 1.068 154 I CB 2.079 40.090 38.000 0.020 0.000 1.251 154 I HN 0.003 nan 8.210 nan 0.000 0.424 155 I N 6.241 126.809 120.570 -0.003 0.000 2.308 155 I HA 0.191 4.359 4.170 -0.002 0.000 0.293 155 I C 1.055 177.160 176.117 -0.019 0.000 1.078 155 I CA 0.035 61.316 61.300 -0.030 0.000 1.292 155 I CB 0.684 38.647 38.000 -0.061 0.000 1.423 155 I HN 0.586 nan 8.210 nan 0.000 0.493 156 I N 2.950 123.512 120.570 -0.015 0.000 3.251 156 I HA -0.073 4.096 4.170 -0.002 0.000 0.277 156 I C 0.941 177.054 176.117 -0.006 0.000 1.268 156 I CA 0.271 61.572 61.300 0.001 0.000 1.449 156 I CB -0.318 37.691 38.000 0.015 0.000 1.083 156 I HN 0.576 nan 8.210 nan 0.000 0.464 157 D N 2.793 123.169 120.400 -0.040 0.000 2.554 157 D HA -0.063 4.576 4.640 -0.002 0.000 0.251 157 D C -1.437 174.894 176.300 0.051 0.000 1.213 157 D CA -1.020 52.961 54.000 -0.033 0.000 0.900 157 D CB 1.157 41.857 40.800 -0.166 0.000 1.135 157 D HN 0.036 nan 8.370 nan 0.000 0.522 158 P HA -0.110 nan 4.420 nan 0.000 0.217 158 P C 0.186 177.564 177.300 0.130 0.000 1.150 158 P CA 0.448 63.594 63.100 0.076 0.000 0.832 158 P CB 0.221 31.950 31.700 0.048 0.000 0.787 159 R N -0.227 120.383 120.500 0.183 0.000 2.619 159 R HA -0.004 4.335 4.340 -0.002 0.000 0.268 159 R C 0.587 177.043 176.300 0.259 0.000 0.990 159 R CA 0.052 56.288 56.100 0.227 0.000 1.092 159 R CB -1.772 28.718 30.300 0.315 0.000 0.935 159 R HN 0.245 nan 8.270 nan 0.000 0.415 160 N N 1.797 120.549 118.700 0.087 0.000 2.396 160 N HA 0.072 4.811 4.740 -0.002 0.000 0.287 160 N C -0.862 174.569 175.510 -0.132 0.000 1.316 160 N CA 0.424 53.477 53.050 0.006 0.000 0.972 160 N CB -0.576 37.877 38.487 -0.056 0.000 1.341 160 N HN 0.410 nan 8.380 nan 0.000 0.487 161 F N 1.241 121.198 119.950 0.012 0.000 2.539 161 F HA 0.400 4.926 4.527 -0.002 0.000 0.318 161 F C -1.671 174.132 175.800 0.005 0.000 1.135 161 F CA -2.290 55.715 58.000 0.009 0.000 0.915 161 F CB 2.459 41.466 39.000 0.011 0.000 1.176 161 F HN 0.276 nan 8.300 nan 0.000 0.440 162 P HA -0.002 nan 4.420 nan 0.000 0.236 162 P C 0.665 178.017 177.300 0.088 0.000 1.172 162 P CA 1.204 64.352 63.100 0.080 0.000 0.759 162 P CB 0.159 31.883 31.700 0.039 0.000 0.843 163 L N -2.350 118.952 121.223 0.132 0.000 2.959 163 L HA 0.199 4.538 4.340 -0.002 0.000 0.259 163 L C 0.484 177.394 176.870 0.067 0.000 1.185 163 L CA -0.095 54.793 54.840 0.080 0.000 0.998 163 L CB 0.214 42.310 42.059 0.062 0.000 1.337 163 L HN -0.218 nan 8.230 nan 0.000 0.555 164 S N 0.564 116.322 115.700 0.096 0.000 2.585 164 S HA 0.126 4.594 4.470 -0.002 0.000 0.273 164 S C 0.458 175.087 174.600 0.048 0.000 1.339 164 S CA -0.452 57.789 58.200 0.068 0.000 1.028 164 S CB 0.763 64.025 63.200 0.104 0.000 0.906 164 S HN 0.289 nan 8.310 nan 0.000 0.528 165 Q N -0.521 119.300 119.800 0.034 0.000 2.434 165 Q HA -0.199 4.139 4.340 -0.002 0.000 0.299 165 Q C -0.810 175.208 176.000 0.029 0.000 1.286 165 Q CA 0.930 56.751 55.803 0.030 0.000 0.872 165 Q CB -1.844 26.914 28.738 0.032 0.000 1.193 165 Q HN 0.616 nan 8.270 nan 0.000 0.466 166 I N 1.317 121.904 120.570 0.029 0.000 2.498 166 I HA 0.242 4.410 4.170 -0.002 0.000 0.290 166 I C -1.957 174.176 176.117 0.028 0.000 1.032 166 I CA -2.351 58.967 61.300 0.030 0.000 1.073 166 I CB 2.436 40.457 38.000 0.034 0.000 1.251 166 I HN -0.211 nan 8.210 nan 0.000 0.426 167 P HA 0.007 nan 4.420 nan 0.000 0.249 167 P C 0.519 177.838 177.300 0.031 0.000 1.737 167 P CA -0.122 62.993 63.100 0.024 0.000 1.128 167 P CB 0.436 32.148 31.700 0.020 0.000 1.942 168 L N 3.705 124.947 121.223 0.032 0.000 1.988 168 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 168 L C 2.485 179.380 176.870 0.041 0.000 1.071 168 L CA 2.252 57.117 54.840 0.042 0.000 0.744 168 L CB -1.468 40.611 42.059 0.033 0.000 0.893 168 L HN 0.232 nan 8.230 nan 0.000 0.433 169 A N -0.227 122.605 122.820 0.020 0.000 1.892 169 A HA -0.281 4.037 4.320 -0.002 0.000 0.218 169 A C 2.070 179.647 177.584 -0.012 0.000 1.188 169 A CA 2.172 54.204 52.037 -0.010 0.000 0.631 169 A CB -0.959 18.021 19.000 -0.033 0.000 0.822 169 A HN 0.630 nan 8.150 nan 0.000 0.447 170 N N 0.337 119.035 118.700 -0.004 0.000 2.084 170 N HA -0.159 4.579 4.740 -0.002 0.000 0.190 170 N C 1.614 177.129 175.510 0.008 0.000 1.030 170 N CA 1.861 54.907 53.050 -0.006 0.000 0.849 170 N CB -0.728 37.758 38.487 -0.002 0.000 1.012 170 N HN 0.614 nan 8.380 nan 0.000 0.423 171 L N -1.170 120.073 121.223 0.032 0.000 2.201 171 L HA 0.083 4.421 4.340 -0.002 0.000 0.212 171 L C 1.832 178.742 176.870 0.066 0.000 1.105 171 L CA 1.368 56.234 54.840 0.044 0.000 0.775 171 L CB -0.982 41.122 42.059 0.075 0.000 0.913 171 L HN 0.041 nan 8.230 nan 0.000 0.440 172 L N -0.565 120.728 121.223 0.116 0.000 2.072 172 L HA -0.060 4.278 4.340 -0.002 0.000 0.205 172 L C 2.757 179.724 176.870 0.160 0.000 1.079 172 L CA 1.130 56.100 54.840 0.217 0.000 0.752 172 L CB -0.566 41.609 42.059 0.194 0.000 0.906 172 L HN 0.266 nan 8.230 nan 0.000 0.436 173 K N 0.328 120.755 120.400 0.045 0.000 2.020 173 K HA -0.229 4.089 4.320 -0.002 0.000 0.212 173 K C 1.981 178.576 176.600 -0.008 0.000 1.050 173 K CA 1.787 58.073 56.287 -0.003 0.000 0.929 173 K CB -0.157 32.310 32.500 -0.054 0.000 0.714 173 K HN 0.358 nan 8.250 nan 0.000 0.443 174 E N 0.611 120.794 120.200 -0.028 0.000 2.033 174 E HA -0.249 4.099 4.350 -0.002 0.000 0.199 174 E C 2.102 178.631 176.600 -0.118 0.000 1.011 174 E CA 1.485 57.848 56.400 -0.061 0.000 0.815 174 E CB -0.062 29.601 29.700 -0.061 0.000 0.755 174 E HN 0.203 nan 8.360 nan 0.000 0.451 175 K N -0.270 120.017 120.400 -0.188 0.000 2.148 175 K HA -0.157 4.161 4.320 -0.002 0.000 0.204 175 K C 1.344 177.604 176.600 -0.566 0.000 1.050 175 K CA 1.318 57.339 56.287 -0.442 0.000 0.942 175 K CB 0.084 32.180 32.500 -0.674 0.000 0.724 175 K HN 0.145 nan 8.250 nan 0.000 0.446 176 Y N -1.231 119.024 120.300 -0.074 0.000 2.483 176 Y HA 0.270 4.818 4.550 -0.002 0.000 0.258 176 Y C 1.165 177.031 175.900 -0.057 0.000 1.083 176 Y CA 0.255 58.317 58.100 -0.064 0.000 1.283 176 Y CB 1.079 39.508 38.460 -0.053 0.000 1.178 176 Y HN 0.206 nan 8.280 nan 0.000 0.515 177 G N 1.889 110.725 108.800 0.061 0.000 2.221 177 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.265 177 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.265 177 G C 0.104 175.018 174.900 0.023 0.000 1.041 177 G CA 0.673 45.786 45.100 0.022 0.000 0.807 177 G HN 0.503 nan 8.290 nan 0.000 0.502 178 I N -5.151 115.429 120.570 0.016 0.000 3.294 178 I HA 0.865 5.033 4.170 -0.002 0.000 0.311 178 I C -0.384 175.673 176.117 -0.100 0.000 1.111 178 I CA -1.628 59.655 61.300 -0.030 0.000 0.976 178 I CB 1.509 39.478 38.000 -0.053 0.000 1.260 178 I HN -0.155 nan 8.210 nan 0.000 0.474 179 E N 2.041 122.145 120.200 -0.159 0.000 2.229 179 E HA 0.472 4.820 4.350 -0.002 0.000 0.283 179 E C -1.039 175.202 176.600 -0.598 0.000 1.030 179 E CA -0.383 55.767 56.400 -0.417 0.000 0.836 179 E CB 2.075 31.548 29.700 -0.379 0.000 1.068 179 E HN 0.426 nan 8.360 nan 0.000 0.401 180 V N 4.104 123.578 119.914 -0.732 0.000 2.588 180 V HA 0.419 4.537 4.120 -0.002 0.000 0.304 180 V C -0.522 175.201 176.094 -0.617 0.000 1.042 180 V CA -0.935 61.072 62.300 -0.488 0.000 0.877 180 V CB 1.802 33.505 31.823 -0.200 0.000 0.996 180 V HN 0.550 nan 8.190 nan 0.000 0.425 181 W N 2.486 123.829 121.300 0.071 0.000 2.799 181 W HA 0.810 5.468 4.660 -0.003 0.000 0.349 181 W C -1.069 175.466 176.519 0.027 0.000 1.100 181 W CA -0.731 56.662 57.345 0.081 0.000 1.174 181 W CB 2.184 31.761 29.460 0.195 0.000 1.427 181 W HN 0.280 nan 8.180 nan 0.000 0.547 182 V N 1.369 121.419 119.914 0.227 0.000 2.656 182 V HA 0.465 4.584 4.120 -0.002 0.000 0.307 182 V C -0.785 175.324 176.094 0.024 0.000 1.051 182 V CA -0.624 61.727 62.300 0.085 0.000 0.893 182 V CB 1.975 33.829 31.823 0.052 0.000 0.999 182 V HN 0.504 nan 8.190 nan 0.000 0.426 183 E N 2.491 122.660 120.200 -0.051 0.000 2.392 183 E HA 0.304 4.652 4.350 -0.002 0.000 0.279 183 E C -0.796 175.750 176.600 -0.089 0.000 0.964 183 E CA -0.589 55.737 56.400 -0.123 0.000 0.777 183 E CB 1.752 31.259 29.700 -0.322 0.000 1.249 183 E HN 0.704 nan 8.360 nan 0.000 0.449 184 N N 1.654 120.312 118.700 -0.069 0.000 2.492 184 N HA -0.056 4.683 4.740 -0.002 0.000 0.262 184 N C 0.253 175.744 175.510 -0.033 0.000 1.202 184 N CA 0.211 53.240 53.050 -0.034 0.000 0.926 184 N CB 0.773 39.264 38.487 0.006 0.000 1.078 184 N HN 0.555 nan 8.380 nan 0.000 0.454 185 D N 3.673 124.068 120.400 -0.008 0.000 2.097 185 D HA -0.163 4.475 4.640 -0.002 0.000 0.195 185 D C 1.622 177.952 176.300 0.050 0.000 0.989 185 D CA 1.398 55.407 54.000 0.014 0.000 0.827 185 D CB -0.696 40.131 40.800 0.044 0.000 0.966 185 D HN 0.525 nan 8.370 nan 0.000 0.456 186 A N 0.735 123.627 122.820 0.120 0.000 1.933 186 A HA -0.101 4.217 4.320 -0.002 0.000 0.218 186 A C 1.056 178.714 177.584 0.122 0.000 1.175 186 A CA 1.160 53.340 52.037 0.239 0.000 0.628 186 A CB -0.583 18.563 19.000 0.244 0.000 0.814 186 A HN 0.143 nan 8.150 nan 0.000 0.444 190 A N 0.857 123.303 122.820 -0.623 0.000 1.908 190 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 190 A C 2.513 180.056 177.584 -0.068 0.000 1.181 190 A CA 2.495 54.412 52.037 -0.201 0.000 0.627 190 A CB -0.698 18.251 19.000 -0.086 0.000 0.818 190 A HN 0.768 nan 8.150 nan 0.000 0.445 191 V N -0.075 119.795 119.914 -0.073 0.000 2.343 191 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 191 V C 2.825 179.034 176.094 0.192 0.000 1.051 191 V CA 1.863 64.215 62.300 0.086 0.000 1.036 191 V CB -1.486 30.400 31.823 0.106 0.000 0.654 191 V HN 0.624 nan 8.190 nan 0.000 0.451 192 G N -0.416 108.416 108.800 0.053 0.000 2.469 192 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.219 192 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.219 192 G C 1.503 176.581 174.900 0.297 0.000 1.150 192 G CA 0.837 46.066 45.100 0.216 0.000 0.763 192 G HN 0.498 nan 8.290 nan 0.000 0.561 193 E N 0.359 120.628 120.200 0.114 0.000 2.072 193 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 193 E C 2.353 179.076 176.600 0.204 0.000 0.985 193 E CA 0.926 57.435 56.400 0.183 0.000 0.801 193 E CB -0.252 29.576 29.700 0.213 0.000 0.750 193 E HN 0.574 nan 8.360 nan 0.000 0.452 194 K N 0.265 120.814 120.400 0.247 0.000 2.020 194 K HA -0.199 4.120 4.320 -0.002 0.000 0.212 194 K C 1.943 178.526 176.600 -0.029 0.000 1.050 194 K CA 1.803 58.137 56.287 0.078 0.000 0.929 194 K CB -0.250 32.212 32.500 -0.064 0.000 0.714 194 K HN 0.092 nan 8.250 nan 0.000 0.443 195 W N -0.571 120.837 121.300 0.181 0.000 2.443 195 W HA -0.042 4.616 4.660 -0.003 0.000 0.296 195 W C 2.107 178.767 176.519 0.235 0.000 1.202 195 W CA 0.278 57.729 57.345 0.177 0.000 1.312 195 W CB -0.439 29.107 29.460 0.142 0.000 1.120 195 W HN 0.138 nan 8.180 nan 0.000 0.536 196 Y N 0.661 121.217 120.300 0.425 0.000 2.421 196 Y HA -0.169 4.379 4.550 -0.002 0.000 0.292 196 Y C 2.028 178.004 175.900 0.126 0.000 1.136 196 Y CA 1.804 60.049 58.100 0.242 0.000 1.255 196 Y CB -0.245 38.298 38.460 0.138 0.000 0.991 196 Y HN -0.215 nan 8.280 nan 0.000 0.552 197 T N -0.774 113.941 114.554 0.269 0.000 3.040 197 T HA 0.151 4.500 4.350 -0.002 0.000 0.250 197 T C 0.869 175.606 174.700 0.061 0.000 1.058 197 T CA 0.587 62.766 62.100 0.132 0.000 0.988 197 T CB -0.108 68.785 68.868 0.042 0.000 0.993 197 T HN 0.209 nan 8.240 nan 0.000 0.519 198 K N 2.208 122.649 120.400 0.069 0.000 3.419 198 K HA -0.236 4.083 4.320 -0.002 0.000 0.272 198 K C -0.030 176.545 176.600 -0.041 0.000 0.973 198 K CA 1.011 57.305 56.287 0.011 0.000 0.749 198 K CB -2.732 29.789 32.500 0.036 0.000 1.403 198 K HN 0.628 nan 8.250 nan 0.000 0.456 199 R N 0.017 120.473 120.500 -0.073 0.000 2.598 199 R HA 0.608 4.946 4.340 -0.002 0.000 0.279 199 R C 0.260 176.512 176.300 -0.079 0.000 0.984 199 R CA -0.223 55.838 56.100 -0.066 0.000 0.999 199 R CB 1.087 31.341 30.300 -0.076 0.000 1.114 199 R HN 0.659 nan 8.270 nan 0.000 0.493 200 D N -0.773 119.604 120.400 -0.039 0.000 2.636 200 D HA 0.006 4.645 4.640 -0.002 0.000 0.270 200 D C -0.425 175.882 176.300 0.011 0.000 1.430 200 D CA -0.334 53.641 54.000 -0.042 0.000 0.796 200 D CB 0.047 40.809 40.800 -0.064 0.000 1.117 200 D HN 0.465 nan 8.370 nan 0.000 0.480 201 D N -0.066 120.372 120.400 0.062 0.000 2.560 201 D HA 0.396 5.034 4.640 -0.002 0.000 0.277 201 D C -0.372 176.019 176.300 0.152 0.000 1.194 201 D CA -0.597 53.453 54.000 0.084 0.000 1.092 201 D CB 0.262 41.105 40.800 0.071 0.000 1.169 201 D HN -0.146 nan 8.370 nan 0.000 0.607 202 S N -1.202 114.588 115.700 0.151 0.000 2.472 202 S HA 0.713 5.181 4.470 -0.002 0.000 0.303 202 S C -0.709 174.043 174.600 0.253 0.000 1.099 202 S CA -0.691 57.581 58.200 0.121 0.000 1.077 202 S CB 0.468 63.687 63.200 0.032 0.000 1.031 202 S HN 0.503 nan 8.310 nan 0.000 0.487 203 F N -0.733 119.195 119.950 -0.035 0.000 2.858 203 F HA 0.867 5.392 4.527 -0.002 0.000 0.319 203 F C -1.431 174.346 175.800 -0.039 0.000 1.166 203 F CA -1.577 56.408 58.000 -0.024 0.000 0.899 203 F CB 0.602 39.613 39.000 0.018 0.000 1.332 203 F HN 0.603 nan 8.300 nan 0.000 0.461 204 A N 0.555 123.411 122.820 0.060 0.000 2.343 204 A HA 0.614 4.933 4.320 -0.002 0.000 0.316 204 A C -2.400 175.318 177.584 0.224 0.000 1.104 204 A CA -0.449 51.560 52.037 -0.046 0.000 0.768 204 A CB 0.813 19.756 19.000 -0.096 0.000 1.213 204 A HN 0.924 nan 8.150 nan 0.000 0.456 205 W N 4.269 125.586 121.300 0.028 0.000 2.314 205 W HA 0.639 5.298 4.660 -0.002 0.000 0.310 205 W C -1.024 175.546 176.519 0.085 0.000 1.075 205 W CA -0.408 57.029 57.345 0.154 0.000 1.253 205 W CB 0.920 30.496 29.460 0.194 0.000 1.238 205 W HN 0.506 nan 8.180 nan 0.000 0.440 206 I N 8.010 128.401 120.570 -0.299 0.000 2.321 206 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 206 I C -0.240 175.587 176.117 -0.483 0.000 0.998 206 I CA -1.164 60.009 61.300 -0.211 0.000 1.227 206 I CB 0.985 38.959 38.000 -0.043 0.000 1.368 206 I HN 0.188 nan 8.210 nan 0.000 0.466 207 L N 7.852 128.967 121.223 -0.181 0.000 2.331 207 L HA 0.485 4.824 4.340 -0.002 0.000 0.278 207 L C 0.160 176.936 176.870 -0.156 0.000 1.106 207 L CA 0.633 55.405 54.840 -0.113 0.000 0.824 207 L CB 1.052 43.223 42.059 0.186 0.000 1.142 207 L HN 0.757 nan 8.230 nan 0.000 0.443 208 T N 1.257 115.689 114.554 -0.202 0.000 2.933 208 T HA 0.797 5.145 4.350 -0.002 0.000 0.305 208 T C -0.248 174.417 174.700 -0.059 0.000 1.092 208 T CA -0.350 61.569 62.100 -0.301 0.000 1.008 208 T CB 1.408 69.770 68.868 -0.843 0.000 1.102 208 T HN 1.430 nan 8.240 nan 0.000 0.469 209 G N 0.215 108.999 108.800 -0.025 0.000 3.373 209 G HA2 0.473 4.432 3.960 -0.002 0.000 0.685 209 G HA3 0.473 4.432 3.960 -0.002 0.000 0.685 209 G C 0.278 175.136 174.900 -0.069 0.000 1.166 209 G CA 0.612 45.684 45.100 -0.047 0.000 1.063 209 G HN 2.081 nan 8.290 nan 0.000 0.481 210 K N -1.185 119.146 120.400 -0.115 0.000 5.642 210 K HA 0.197 4.515 4.320 -0.002 0.000 0.459 210 K C 2.216 178.811 176.600 -0.008 0.000 0.362 210 K CA 2.607 58.861 56.287 -0.055 0.000 1.950 210 K CB -1.609 30.884 32.500 -0.012 0.000 0.644 210 K HN 2.823 nan 8.250 nan 0.000 0.651 211 G N -0.774 108.032 108.800 0.011 0.000 2.605 211 G HA2 0.691 4.649 3.960 -0.002 0.000 0.296 211 G HA3 0.691 4.649 3.960 -0.002 0.000 0.296 211 G C -0.930 173.966 174.900 -0.007 0.000 1.304 211 G CA -0.033 45.079 45.100 0.020 0.000 0.941 211 G HN 0.675 nan 8.290 nan 0.000 0.475 212 I N 0.439 121.001 120.570 -0.013 0.000 2.509 212 I HA 0.791 4.959 4.170 -0.002 0.000 0.293 212 I C 0.481 176.612 176.117 0.024 0.000 1.020 212 I CA -0.381 60.917 61.300 -0.005 0.000 1.088 212 I CB 1.235 39.245 38.000 0.018 0.000 1.267 212 I HN 0.862 nan 8.210 nan 0.000 0.430 213 G N 3.529 112.359 108.800 0.050 0.000 2.451 213 G HA2 0.717 4.675 3.960 -0.002 0.000 0.292 213 G HA3 0.717 4.675 3.960 -0.002 0.000 0.292 213 G C -2.198 172.757 174.900 0.091 0.000 1.427 213 G CA -0.383 44.764 45.100 0.079 0.000 0.792 213 G HN 0.779 nan 8.290 nan 0.000 0.498 214 A N -0.941 121.939 122.820 0.100 0.000 2.414 214 A HA 0.920 5.239 4.320 -0.002 0.000 0.306 214 A C 0.074 177.720 177.584 0.103 0.000 1.054 214 A CA -0.024 52.069 52.037 0.092 0.000 0.724 214 A CB 1.858 20.870 19.000 0.020 0.000 1.267 214 A HN 1.991 nan 8.150 nan 0.000 0.418 215 G N 1.059 109.943 108.800 0.140 0.000 2.368 215 G HA2 0.574 4.533 3.960 -0.002 0.000 0.320 215 G HA3 0.574 4.533 3.960 -0.002 0.000 0.320 215 G C -0.649 174.199 174.900 -0.086 0.000 1.158 215 G CA -0.389 44.750 45.100 0.064 0.000 0.912 215 G HN 0.648 nan 8.290 nan 0.000 0.456 216 I N 2.917 123.390 120.570 -0.162 0.000 2.362 216 I HA 0.391 4.559 4.170 -0.002 0.000 0.289 216 I C -0.364 175.570 176.117 -0.305 0.000 0.994 216 I CA -0.575 60.520 61.300 -0.343 0.000 1.158 216 I CB 1.863 39.533 38.000 -0.551 0.000 1.315 216 I HN 0.165 nan 8.210 nan 0.000 0.451 217 I N 7.167 127.450 120.570 -0.478 0.000 2.433 217 I HA 0.492 4.660 4.170 -0.002 0.000 0.292 217 I C -0.569 175.391 176.117 -0.263 0.000 1.001 217 I CA -0.600 60.461 61.300 -0.399 0.000 1.119 217 I CB 2.250 39.847 38.000 -0.671 0.000 1.289 217 I HN 0.422 nan 8.210 nan 0.000 0.438 218 I N 5.435 125.939 120.570 -0.109 0.000 2.468 218 I HA 0.242 4.411 4.170 -0.002 0.000 0.285 218 I C -0.681 175.432 176.117 -0.007 0.000 1.039 218 I CA -0.466 60.811 61.300 -0.038 0.000 1.074 218 I CB 1.643 39.653 38.000 0.016 0.000 1.228 218 I HN 0.566 nan 8.210 nan 0.000 0.436 219 D N 5.379 125.782 120.400 0.005 0.000 2.701 219 D HA -0.208 4.430 4.640 -0.002 0.000 0.235 219 D C 1.146 177.439 176.300 -0.012 0.000 1.155 219 D CA 1.775 55.779 54.000 0.007 0.000 0.649 219 D CB -0.881 39.925 40.800 0.011 0.000 1.050 219 D HN 1.155 nan 8.370 nan 0.000 0.425 220 G N -1.361 107.427 108.800 -0.020 0.000 2.225 220 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.254 220 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.254 220 G C 0.094 174.944 174.900 -0.083 0.000 0.988 220 G CA 0.424 45.485 45.100 -0.064 0.000 0.625 220 G HN 0.402 nan 8.290 nan 0.000 0.527 221 E N -0.144 120.028 120.200 -0.048 0.000 2.222 221 E HA 0.597 4.945 4.350 -0.002 0.000 0.272 221 E C -0.062 176.518 176.600 -0.032 0.000 0.982 221 E CA -1.059 55.322 56.400 -0.031 0.000 0.842 221 E CB 2.039 31.734 29.700 -0.008 0.000 1.144 221 E HN 0.298 nan 8.360 nan 0.000 0.397 222 L N 2.763 123.974 121.223 -0.021 0.000 2.367 222 L HA 0.110 4.449 4.340 -0.002 0.000 0.275 222 L C -0.724 176.153 176.870 0.013 0.000 1.129 222 L CA -0.148 54.680 54.840 -0.020 0.000 0.839 222 L CB -0.010 42.044 42.059 -0.009 0.000 1.133 222 L HN 0.407 nan 8.230 nan 0.000 0.453 223 Y N 5.834 126.085 120.300 -0.082 0.000 2.335 223 Y HA 0.490 5.039 4.550 -0.002 0.000 0.331 223 Y C -0.138 175.752 175.900 -0.017 0.000 1.094 223 Y CA -0.167 57.911 58.100 -0.037 0.000 1.253 223 Y CB 0.417 38.855 38.460 -0.036 0.000 1.203 223 Y HN 0.646 nan 8.280 nan 0.000 0.508 224 R N 3.790 123.865 120.500 -0.709 0.000 2.670 224 R HA 0.554 4.893 4.340 -0.002 0.000 0.289 224 R C -0.167 175.758 176.300 -0.626 0.000 0.965 224 R CA -0.853 54.964 56.100 -0.472 0.000 0.899 224 R CB 1.787 31.923 30.300 -0.274 0.000 1.173 224 R HN 0.910 nan 8.270 nan 0.000 0.456 225 G N 0.175 108.788 108.800 -0.313 0.000 2.522 225 G HA2 0.117 4.075 3.960 -0.002 0.000 0.304 225 G HA3 0.117 4.075 3.960 -0.002 0.000 0.304 225 G C 0.084 174.831 174.900 -0.255 0.000 1.210 225 G CA -0.451 44.492 45.100 -0.262 0.000 0.960 225 G HN 0.668 nan 8.290 nan 0.000 0.497 226 E N -0.394 119.662 120.200 -0.240 0.000 2.371 226 E HA -0.019 4.329 4.350 -0.002 0.000 0.194 226 E C 0.504 176.989 176.600 -0.192 0.000 1.012 226 E CA 0.268 56.559 56.400 -0.182 0.000 0.860 226 E CB 0.260 29.880 29.700 -0.134 0.000 0.811 226 E HN 0.338 nan 8.360 nan 0.000 0.502 227 N N -0.256 118.253 118.700 -0.317 0.000 2.351 227 N HA 0.095 4.834 4.740 -0.002 0.000 0.254 227 N C 0.354 175.754 175.510 -0.183 0.000 1.241 227 N CA 0.520 53.416 53.050 -0.256 0.000 0.883 227 N CB 1.741 40.065 38.487 -0.271 0.000 1.202 227 N HN 0.183 nan 8.380 nan 0.000 0.512 228 G N 1.217 109.920 108.800 -0.162 0.000 2.141 228 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.242 228 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.242 228 G C -0.338 174.614 174.900 0.087 0.000 0.982 228 G CA 0.773 45.863 45.100 -0.016 0.000 0.662 228 G HN 0.511 nan 8.290 nan 0.000 0.527 229 Y N -3.247 117.048 120.300 -0.009 0.000 2.656 229 Y HA 0.843 5.392 4.550 -0.002 0.000 0.334 229 Y C -0.369 175.568 175.900 0.061 0.000 1.179 229 Y CA -1.306 56.801 58.100 0.013 0.000 1.050 229 Y CB 0.684 39.141 38.460 -0.005 0.000 1.308 229 Y HN 1.453 nan 8.280 nan 0.000 0.456 230 A N 0.171 123.189 122.820 0.329 0.000 2.597 230 A HA 0.608 4.926 4.320 -0.002 0.000 0.292 230 A C 0.444 178.209 177.584 0.301 0.000 1.057 230 A CA -0.413 51.830 52.037 0.343 0.000 0.674 230 A CB 0.530 19.749 19.000 0.365 0.000 1.278 230 A HN 2.545 nan 8.150 nan 0.000 0.416 231 G N 0.327 109.312 108.800 0.308 0.000 2.179 231 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.257 231 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.257 231 G C -0.014 174.990 174.900 0.172 0.000 1.010 231 G CA 0.569 45.789 45.100 0.200 0.000 0.736 231 G HN 0.800 nan 8.290 nan 0.000 0.513 232 E N 0.376 120.700 120.200 0.206 0.000 1.858 232 E HA 0.170 4.518 4.350 -0.002 0.000 0.278 232 E C 1.973 178.674 176.600 0.167 0.000 1.172 232 E CA 0.242 56.745 56.400 0.172 0.000 1.127 232 E CB -0.491 29.272 29.700 0.105 0.000 1.084 232 E HN 0.810 nan 8.360 nan 0.000 0.455 233 I N -2.340 118.302 120.570 0.119 0.000 3.564 233 I HA 0.120 4.289 4.170 -0.002 0.000 0.294 233 I C 1.636 177.793 176.117 0.067 0.000 1.289 233 I CA 0.225 61.576 61.300 0.085 0.000 1.325 233 I CB 0.084 38.097 38.000 0.021 0.000 1.039 233 I HN 0.147 nan 8.210 nan 0.000 0.474 234 G N 0.814 109.637 108.800 0.037 0.000 2.509 234 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 234 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 234 G C 0.894 175.614 174.900 -0.299 0.000 1.124 234 G CA 0.363 45.388 45.100 -0.126 0.000 0.776 234 G HN 0.550 nan 8.290 nan 0.000 0.547 235 Y N 1.039 121.282 120.300 -0.095 0.000 2.625 235 Y HA 0.261 4.810 4.550 -0.002 0.000 0.285 235 Y C 0.964 176.945 175.900 0.135 0.000 1.168 235 Y CA -0.543 57.462 58.100 -0.159 0.000 1.250 235 Y CB -0.102 38.159 38.460 -0.333 0.000 1.130 235 Y HN -0.108 nan 8.280 nan 0.000 0.526 236 T N 2.981 117.670 114.554 0.225 0.000 2.817 236 T HA 0.082 4.430 4.350 -0.002 0.000 0.295 236 T C 0.563 175.418 174.700 0.259 0.000 0.958 236 T CA -0.449 61.776 62.100 0.208 0.000 1.157 236 T CB 0.182 69.131 68.868 0.134 0.000 0.898 236 T HN 0.046 nan 8.240 nan 0.000 0.536 237 R N 2.828 123.479 120.500 0.252 0.000 2.449 237 R HA 0.290 4.629 4.340 -0.002 0.000 0.296 237 R C -0.679 175.766 176.300 0.242 0.000 1.047 237 R CA -0.098 56.151 56.100 0.247 0.000 1.018 237 R CB 0.388 30.807 30.300 0.198 0.000 0.962 237 R HN 0.370 nan 8.270 nan 0.000 0.428 238 V N 5.546 125.578 119.914 0.197 0.000 2.577 238 V HA 0.259 4.378 4.120 -0.002 0.000 0.303 238 V C -0.709 175.407 176.094 0.037 0.000 1.042 238 V CA -0.912 61.447 62.300 0.097 0.000 0.872 238 V CB 1.856 33.608 31.823 -0.118 0.000 0.998 238 V HN 0.543 nan 8.190 nan 0.000 0.423 239 F N 5.594 125.450 119.950 -0.157 0.000 2.404 239 F HA 0.397 4.923 4.527 -0.002 0.000 0.358 239 F C 1.210 176.909 175.800 -0.170 0.000 1.120 239 F CA -0.796 56.960 58.000 -0.408 0.000 1.144 239 F CB 1.210 39.839 39.000 -0.618 0.000 1.133 239 F HN 0.660 nan 8.300 nan 0.000 0.495 240 N N 3.114 121.382 118.700 -0.721 0.000 2.463 240 N HA 0.209 4.948 4.740 -0.002 0.000 0.181 240 N C 1.231 176.401 175.510 -0.566 0.000 1.078 240 N CA 0.910 53.690 53.050 -0.451 0.000 0.902 240 N CB 0.363 38.653 38.487 -0.328 0.000 0.970 240 N HN 0.824 nan 8.380 nan 0.000 0.451 241 G N -0.573 107.443 108.800 -1.307 0.000 2.545 241 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.195 241 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.195 241 G C 0.876 175.424 174.900 -0.587 0.000 1.009 241 G CA 0.228 44.861 45.100 -0.779 0.000 0.703 241 G HN 0.464 nan 8.290 nan 0.000 0.479 242 N N 0.611 118.955 118.700 -0.593 0.000 2.607 242 N HA 0.467 5.205 4.740 -0.002 0.000 0.207 242 N C 0.803 176.254 175.510 -0.097 0.000 1.040 242 N CA 2.479 55.401 53.050 -0.213 0.000 0.947 242 N CB 0.507 38.910 38.487 -0.139 0.000 1.293 242 N HN 1.000 nan 8.380 nan 0.000 0.446 243 E N -1.284 118.783 120.200 -0.221 0.000 2.459 243 E HA 0.491 4.840 4.350 -0.002 0.000 0.275 243 E C -1.611 174.944 176.600 -0.075 0.000 0.987 243 E CA -0.716 55.694 56.400 0.016 0.000 0.828 243 E CB 0.326 30.050 29.700 0.040 0.000 1.428 243 E HN 0.233 nan 8.360 nan 0.000 0.457 244 Y N -0.491 119.872 120.300 0.106 0.000 2.301 244 Y HA 0.515 5.064 4.550 -0.002 0.000 0.325 244 Y C 0.785 176.599 175.900 -0.145 0.000 1.203 244 Y CA 0.148 58.270 58.100 0.037 0.000 1.255 244 Y CB 1.841 40.324 38.460 0.038 0.000 1.232 244 Y HN 0.694 nan 8.280 nan 0.000 0.501 245 V N -0.907 118.975 119.914 -0.052 0.000 3.181 245 V HA 0.591 4.710 4.120 -0.002 0.000 0.308 245 V C -1.009 174.967 176.094 -0.198 0.000 1.214 245 V CA -1.621 60.547 62.300 -0.219 0.000 1.053 245 V CB 1.660 33.377 31.823 -0.177 0.000 1.069 245 V HN 0.422 nan 8.190 nan 0.000 0.441 246 F N 0.903 120.841 119.950 -0.021 0.000 2.410 246 F HA 0.518 5.043 4.527 -0.003 0.000 0.334 246 F C 1.104 176.852 175.800 -0.086 0.000 1.134 246 F CA -0.508 57.462 58.000 -0.051 0.000 1.227 246 F CB 0.874 39.795 39.000 -0.132 0.000 1.194 246 F HN 0.543 nan 8.300 nan 0.000 0.571 247 L N 1.395 122.710 121.223 0.152 0.000 2.191 247 L HA -0.137 4.201 4.340 -0.002 0.000 0.212 247 L C 2.035 178.947 176.870 0.071 0.000 1.103 247 L CA 1.712 56.599 54.840 0.079 0.000 0.769 247 L CB -0.935 41.193 42.059 0.114 0.000 0.908 247 L HN 0.774 nan 8.230 nan 0.000 0.438 248 E N -0.862 119.354 120.200 0.025 0.000 2.150 248 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 248 E C 1.444 178.052 176.600 0.013 0.000 0.985 248 E CA 1.209 57.595 56.400 -0.024 0.000 0.814 248 E CB 0.057 29.647 29.700 -0.183 0.000 0.752 248 E HN 0.538 nan 8.360 nan 0.000 0.466 249 D N -0.433 119.993 120.400 0.043 0.000 2.269 249 D HA -0.095 4.543 4.640 -0.002 0.000 0.208 249 D C 1.741 178.046 176.300 0.010 0.000 0.963 249 D CA 0.646 54.663 54.000 0.029 0.000 0.864 249 D CB 0.312 41.130 40.800 0.030 0.000 0.936 249 D HN 0.142 nan 8.370 nan 0.000 0.505 250 V N -0.152 119.764 119.914 0.004 0.000 2.825 250 V HA -0.074 4.044 4.120 -0.002 0.000 0.246 250 V C 2.208 178.361 176.094 0.099 0.000 1.068 250 V CA 0.728 63.032 62.300 0.007 0.000 1.088 250 V CB 0.167 31.925 31.823 -0.108 0.000 0.733 250 V HN 0.227 nan 8.190 nan 0.000 0.468 251 C N -0.091 119.297 119.300 0.147 0.000 2.673 251 C HA 0.211 4.669 4.460 -0.002 0.000 0.264 251 C C 1.367 176.480 174.990 0.205 0.000 1.304 251 C CA -0.874 58.303 59.018 0.264 0.000 1.727 251 C CB -1.356 26.591 27.740 0.345 0.000 1.932 251 C HN 0.651 nan 8.230 nan 0.000 0.563 252 N N 2.405 121.151 118.700 0.077 0.000 2.132 252 N HA -0.148 4.590 4.740 -0.002 0.000 0.280 252 N C 1.060 176.500 175.510 -0.116 0.000 1.318 252 N CA 0.681 53.720 53.050 -0.017 0.000 0.822 252 N CB 0.173 38.649 38.487 -0.019 0.000 1.058 252 N HN 0.607 nan 8.380 nan 0.000 0.489 253 E N 3.473 123.452 120.200 -0.369 0.000 2.130 253 E HA -0.346 4.002 4.350 -0.002 0.000 0.196 253 E C 0.661 176.992 176.600 -0.449 0.000 0.998 253 E CA 1.219 57.060 56.400 -0.932 0.000 0.806 253 E CB 0.067 29.108 29.700 -1.099 0.000 0.738 253 E HN 0.630 nan 8.360 nan 0.000 0.459 254 N N 0.310 118.872 118.700 -0.231 0.000 2.028 254 N HA -0.149 4.590 4.740 -0.002 0.000 0.194 254 N C 2.035 177.523 175.510 -0.036 0.000 1.050 254 N CA 1.539 54.522 53.050 -0.111 0.000 0.848 254 N CB -0.616 37.825 38.487 -0.077 0.000 1.038 254 N HN 0.069 nan 8.380 nan 0.000 0.423 255 V N 1.462 121.371 119.914 -0.009 0.000 2.453 255 V HA -0.189 3.929 4.120 -0.002 0.000 0.252 255 V C 2.460 178.636 176.094 0.138 0.000 1.068 255 V CA 1.192 63.526 62.300 0.056 0.000 1.070 255 V CB -0.478 31.375 31.823 0.049 0.000 0.664 255 V HN 0.067 nan 8.190 nan 0.000 0.461 256 V N -0.466 119.532 119.914 0.141 0.000 2.244 256 V HA -0.219 3.900 4.120 -0.002 0.000 0.244 256 V C 2.229 178.485 176.094 0.271 0.000 1.042 256 V CA 2.043 64.515 62.300 0.287 0.000 1.006 256 V CB -0.478 31.529 31.823 0.307 0.000 0.641 256 V HN 0.426 nan 8.190 nan 0.000 0.446 257 L N -0.217 121.099 121.223 0.155 0.000 2.093 257 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 257 L C 2.775 179.702 176.870 0.096 0.000 1.085 257 L CA 1.351 56.270 54.840 0.131 0.000 0.755 257 L CB -0.711 41.393 42.059 0.074 0.000 0.904 257 L HN 0.206 nan 8.230 nan 0.000 0.435 258 K N -1.619 118.828 120.400 0.079 0.000 2.097 258 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 258 K C 2.030 178.676 176.600 0.078 0.000 1.049 258 K CA 1.200 57.523 56.287 0.061 0.000 0.933 258 K CB -0.879 31.651 32.500 0.050 0.000 0.717 258 K HN 0.546 nan 8.250 nan 0.000 0.442 259 H N -0.350 118.727 119.070 0.012 0.000 2.428 259 H HA 0.023 4.578 4.556 -0.002 0.000 0.296 259 H C 1.786 177.069 175.328 -0.076 0.000 1.062 259 H CA 1.472 57.489 56.048 -0.052 0.000 1.350 259 H CB 0.208 29.913 29.762 -0.095 0.000 1.403 259 H HN 0.086 nan 8.280 nan 0.000 0.533 260 V N 1.317 121.218 119.914 -0.022 0.000 2.809 260 V HA -0.195 3.924 4.120 -0.002 0.000 0.256 260 V C 3.301 179.386 176.094 -0.014 0.000 1.080 260 V CA 1.140 63.434 62.300 -0.010 0.000 1.102 260 V CB -0.708 31.196 31.823 0.136 0.000 0.705 260 V HN 0.437 nan 8.190 nan 0.000 0.475 261 L N -0.950 120.260 121.223 -0.021 0.000 2.083 261 L HA -0.015 4.323 4.340 -0.002 0.000 0.209 261 L C 1.771 178.593 176.870 -0.079 0.000 1.083 261 L CA 2.021 56.843 54.840 -0.030 0.000 0.752 261 L CB -1.264 40.786 42.059 -0.015 0.000 0.899 261 L HN 0.468 nan 8.230 nan 0.000 0.433 268 L N -0.264 121.013 121.223 0.091 0.000 2.191 268 L HA 0.505 4.843 4.340 -0.002 0.000 0.212 268 L C 2.860 179.781 176.870 0.085 0.000 1.103 268 L CA 2.746 57.650 54.840 0.106 0.000 0.769 268 L CB -2.379 39.745 42.059 0.108 0.000 0.908 268 L HN 1.366 nan 8.230 nan 0.000 0.438 269 A N -1.613 121.235 122.820 0.047 0.000 1.944 269 A HA 0.027 4.346 4.320 -0.002 0.000 0.207 269 A C 2.165 179.728 177.584 -0.035 0.000 1.265 269 A CA 0.881 52.921 52.037 0.006 0.000 0.712 269 A CB -0.467 18.531 19.000 -0.003 0.000 0.915 269 A HN 0.643 nan 8.150 nan 0.000 0.470 270 E N 0.601 120.800 120.200 -0.002 0.000 2.197 270 E HA -0.311 4.037 4.350 -0.002 0.000 0.205 270 E C 1.978 178.478 176.600 -0.167 0.000 1.029 270 E CA 1.578 57.976 56.400 -0.004 0.000 0.828 270 E CB -0.335 29.436 29.700 0.118 0.000 0.737 270 E HN 0.525 nan 8.360 nan 0.000 0.464 271 A N 1.241 123.881 122.820 -0.300 0.000 1.882 271 A HA -0.356 3.963 4.320 -0.002 0.000 0.220 271 A C 2.168 179.289 177.584 -0.771 0.000 1.253 271 A CA 2.525 54.041 52.037 -0.868 0.000 0.664 271 A CB -0.903 17.813 19.000 -0.474 0.000 0.838 271 A HN 0.367 nan 8.150 nan 0.000 0.460 272 R N -1.004 119.208 120.500 -0.481 0.000 2.083 272 R HA -0.081 4.257 4.340 -0.002 0.000 0.237 272 R C 2.234 178.371 176.300 -0.272 0.000 1.137 272 R CA 1.880 57.739 56.100 -0.402 0.000 0.951 272 R CB -1.127 29.011 30.300 -0.270 0.000 0.851 272 R HN 0.738 nan 8.270 nan 0.000 0.434 273 D N 0.258 120.542 120.400 -0.193 0.000 2.309 273 D HA -0.067 4.571 4.640 -0.002 0.000 0.212 273 D C 2.031 178.280 176.300 -0.085 0.000 0.968 273 D CA 1.294 55.230 54.000 -0.107 0.000 0.882 273 D CB -0.523 40.243 40.800 -0.056 0.000 0.918 273 D HN 0.527 nan 8.370 nan 0.000 0.503 274 S N -0.544 115.064 115.700 -0.152 0.000 2.423 274 S HA 0.358 4.826 4.470 -0.002 0.000 0.231 274 S C 2.354 176.940 174.600 -0.024 0.000 1.014 274 S CA 1.573 59.768 58.200 -0.008 0.000 0.965 274 S CB -0.514 nan 63.200 nan 0.000 0.785 274 S HN 1.687 nan 8.310 nan 0.000 0.495 275 G N 0.969 109.695 108.800 -0.123 0.000 2.273 275 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.280 275 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.280 275 G C -0.320 174.548 174.900 -0.054 0.000 1.047 275 G CA 0.358 45.407 45.100 -0.084 0.000 0.869 275 G HN 0.635 nan 8.290 nan 0.000 0.502 276 D N -0.778 119.573 120.400 -0.081 0.000 2.198 276 D HA 0.462 5.101 4.640 -0.002 0.000 0.245 276 D C 1.343 177.616 176.300 -0.044 0.000 1.079 276 D CA -0.042 53.955 54.000 -0.005 0.000 0.854 276 D CB 1.633 42.503 40.800 0.117 0.000 1.148 276 D HN 0.129 nan 8.370 nan 0.000 0.456 277 V N 5.223 125.133 119.914 -0.008 0.000 2.469 277 V HA -0.204 3.914 4.120 -0.002 0.000 0.251 277 V C 2.311 178.412 176.094 0.012 0.000 1.064 277 V CA 2.145 64.441 62.300 -0.007 0.000 1.066 277 V CB -0.293 31.535 31.823 0.008 0.000 0.667 277 V HN 0.612 nan 8.190 nan 0.000 0.461 278 R N -0.845 119.677 120.500 0.035 0.000 2.120 278 R HA -0.113 4.225 4.340 -0.002 0.000 0.234 278 R C 2.035 178.385 176.300 0.083 0.000 1.123 278 R CA 1.961 58.104 56.100 0.071 0.000 0.975 278 R CB -0.223 30.130 30.300 0.088 0.000 0.866 278 R HN 0.509 nan 8.270 nan 0.000 0.446 279 V N 0.905 120.805 119.914 -0.022 0.000 2.346 279 V HA -0.192 3.927 4.120 -0.002 0.000 0.244 279 V C 2.366 178.370 176.094 -0.151 0.000 1.037 279 V CA 1.856 64.070 62.300 -0.143 0.000 1.029 279 V CB -0.564 30.975 31.823 -0.474 0.000 0.663 279 V HN 0.371 nan 8.190 nan 0.000 0.454 280 K N 0.486 120.793 120.400 -0.155 0.000 2.034 280 K HA -0.285 4.033 4.320 -0.002 0.000 0.214 280 K C 2.085 178.718 176.600 0.055 0.000 1.051 280 K CA 2.378 58.617 56.287 -0.080 0.000 0.931 280 K CB -0.231 32.234 32.500 -0.057 0.000 0.715 280 K HN 0.557 nan 8.250 nan 0.000 0.446 281 E N -0.928 119.317 120.200 0.076 0.000 2.204 281 E HA -0.205 4.143 4.350 -0.002 0.000 0.194 281 E C 1.819 178.532 176.600 0.189 0.000 0.989 281 E CA 0.924 57.387 56.400 0.105 0.000 0.824 281 E CB -0.121 29.633 29.700 0.089 0.000 0.756 281 E HN 0.407 nan 8.360 nan 0.000 0.477 282 Y N 0.050 120.437 120.300 0.145 0.000 2.243 282 Y HA -0.147 4.402 4.550 -0.002 0.000 0.293 282 Y C 1.686 177.772 175.900 0.310 0.000 1.124 282 Y CA 1.048 59.283 58.100 0.225 0.000 1.159 282 Y CB -0.154 38.487 38.460 0.301 0.000 1.008 282 Y HN -0.079 nan 8.280 nan 0.000 0.527 283 F N 0.847 120.762 119.950 -0.058 0.000 2.186 283 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 283 F C 2.122 177.924 175.800 0.003 0.000 1.090 283 F CA 1.339 59.301 58.000 -0.063 0.000 1.307 283 F CB -0.868 38.159 39.000 0.044 0.000 1.019 283 F HN 0.083 nan 8.300 nan 0.000 0.489 284 D N 0.165 120.661 120.400 0.160 0.000 2.117 284 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 284 D C 1.857 178.099 176.300 -0.096 0.000 0.987 284 D CA 1.378 55.388 54.000 0.016 0.000 0.829 284 D CB -0.461 40.344 40.800 0.009 0.000 0.961 284 D HN 0.172 nan 8.370 nan 0.000 0.460 285 D N 0.285 120.609 120.400 -0.125 0.000 2.116 285 D HA -0.116 4.522 4.640 -0.002 0.000 0.193 285 D C 2.268 178.318 176.300 -0.417 0.000 0.998 285 D CA 0.574 54.385 54.000 -0.315 0.000 0.836 285 D CB -0.279 40.419 40.800 -0.170 0.000 0.951 285 D HN 0.273 nan 8.370 nan 0.000 0.449 286 I N 0.753 121.200 120.570 -0.205 0.000 2.252 286 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 286 I C 2.457 178.623 176.117 0.082 0.000 1.102 286 I CA 0.883 62.174 61.300 -0.016 0.000 1.385 286 I CB -0.229 37.661 38.000 -0.183 0.000 1.064 286 I HN -0.076 nan 8.210 nan 0.000 0.414 287 A N 0.944 123.753 122.820 -0.018 0.000 1.908 287 A HA -0.280 4.038 4.320 -0.002 0.000 0.218 287 A C 2.431 179.985 177.584 -0.050 0.000 1.181 287 A CA 2.031 53.973 52.037 -0.159 0.000 0.627 287 A CB -0.725 18.030 19.000 -0.409 0.000 0.818 287 A HN 0.364 nan 8.150 nan 0.000 0.445 288 R N -1.764 118.654 120.500 -0.138 0.000 2.080 288 R HA -0.206 4.133 4.340 -0.002 0.000 0.236 288 R C 2.017 178.279 176.300 -0.064 0.000 1.137 288 R CA 2.157 58.154 56.100 -0.171 0.000 0.943 288 R CB -0.530 29.589 30.300 -0.302 0.000 0.846 288 R HN 0.537 nan 8.270 nan 0.000 0.431 289 Y N -0.118 120.210 120.300 0.046 0.000 2.097 289 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 289 Y C 2.132 178.111 175.900 0.133 0.000 1.152 289 Y CA 1.351 59.498 58.100 0.079 0.000 1.136 289 Y CB -1.142 37.375 38.460 0.096 0.000 0.975 289 Y HN 0.109 nan 8.280 nan 0.000 0.498 290 F N 0.490 120.568 119.950 0.214 0.000 2.091 290 F HA -0.298 4.228 4.527 -0.002 0.000 0.299 290 F C 2.524 178.367 175.800 0.073 0.000 1.103 290 F CA 1.913 60.016 58.000 0.171 0.000 1.228 290 F CB -0.808 38.344 39.000 0.254 0.000 0.984 290 F HN -0.085 nan 8.300 nan 0.000 0.477 291 S N 0.740 116.457 115.700 0.028 0.000 2.374 291 S HA -0.226 4.242 4.470 -0.002 0.000 0.227 291 S C 2.157 176.678 174.600 -0.131 0.000 1.037 291 S CA 1.624 59.752 58.200 -0.121 0.000 1.024 291 S CB -0.619 62.522 63.200 -0.098 0.000 0.861 291 S HN 0.435 nan 8.310 nan 0.000 0.456 292 I N 1.224 121.762 120.570 -0.053 0.000 2.194 292 I HA -0.233 3.936 4.170 -0.002 0.000 0.246 292 I C 2.629 178.727 176.117 -0.032 0.000 1.093 292 I CA 1.350 62.640 61.300 -0.018 0.000 1.355 292 I CB -0.828 37.211 38.000 0.065 0.000 1.046 292 I HN 0.385 nan 8.210 nan 0.000 0.413 293 G N 0.777 109.531 108.800 -0.076 0.000 2.402 293 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.216 293 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.216 293 G C 1.685 176.473 174.900 -0.187 0.000 1.162 293 G CA 0.310 45.343 45.100 -0.111 0.000 0.777 293 G HN 0.265 nan 8.290 nan 0.000 0.539 294 L N -0.094 120.933 121.223 -0.328 0.000 2.083 294 L HA 0.003 4.342 4.340 -0.002 0.000 0.209 294 L C 2.863 179.617 176.870 -0.193 0.000 1.083 294 L CA 0.540 55.201 54.840 -0.298 0.000 0.752 294 L CB -0.425 41.418 42.059 -0.359 0.000 0.899 294 L HN 0.180 nan 8.230 nan 0.000 0.433 295 L N -0.340 120.778 121.223 -0.174 0.000 2.141 295 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 295 L C 2.361 179.158 176.870 -0.122 0.000 1.094 295 L CA 0.756 55.468 54.840 -0.215 0.000 0.763 295 L CB -0.558 41.441 42.059 -0.100 0.000 0.908 295 L HN 0.336 nan 8.230 nan 0.000 0.437 296 N N 0.301 119.001 118.700 -0.000 0.000 2.058 296 N HA -0.169 4.569 4.740 -0.002 0.000 0.191 296 N C 1.942 177.497 175.510 0.074 0.000 1.037 296 N CA 1.280 54.375 53.050 0.074 0.000 0.848 296 N CB -0.484 38.044 38.487 0.068 0.000 1.021 296 N HN 0.226 nan 8.380 nan 0.000 0.422 297 L N 0.727 121.982 121.223 0.053 0.000 2.013 297 L HA -0.170 4.168 4.340 -0.002 0.000 0.212 297 L C 2.197 179.142 176.870 0.126 0.000 1.073 297 L CA 1.121 56.044 54.840 0.139 0.000 0.753 297 L CB -0.404 41.673 42.059 0.030 0.000 0.890 297 L HN 0.153 nan 8.230 nan 0.000 0.432 298 I N -1.227 119.331 120.570 -0.019 0.000 2.202 298 I HA -0.319 3.849 4.170 -0.002 0.000 0.242 298 I C 2.313 178.435 176.117 0.008 0.000 1.091 298 I CA 1.482 62.752 61.300 -0.050 0.000 1.368 298 I CB -0.400 37.484 38.000 -0.192 0.000 1.058 298 I HN 0.295 nan 8.210 nan 0.000 0.410 299 H N -0.042 119.067 119.070 0.065 0.000 2.462 299 H HA -0.004 4.550 4.556 -0.002 0.000 0.292 299 H C 2.160 177.504 175.328 0.026 0.000 1.049 299 H CA 0.758 56.840 56.048 0.056 0.000 1.334 299 H CB 0.303 30.092 29.762 0.046 0.000 1.404 299 H HN 0.247 nan 8.280 nan 0.000 0.544 300 L N -1.018 120.276 121.223 0.119 0.000 2.130 300 L HA -0.034 4.304 4.340 -0.002 0.000 0.200 300 L C 1.483 178.276 176.870 -0.129 0.000 1.075 300 L CA 0.789 55.607 54.840 -0.036 0.000 0.768 300 L CB -0.286 41.705 42.059 -0.112 0.000 0.933 300 L HN 0.233 nan 8.230 nan 0.000 0.451 301 F N 0.633 120.558 119.950 -0.042 0.000 2.558 301 F HA 0.119 4.644 4.527 -0.002 0.000 0.298 301 F C 1.734 177.503 175.800 -0.053 0.000 1.119 301 F CA 0.839 58.786 58.000 -0.087 0.000 1.451 301 F CB -0.396 38.524 39.000 -0.133 0.000 1.091 301 F HN 0.255 nan 8.300 nan 0.000 0.563 302 G N 1.827 110.711 108.800 0.140 0.000 2.246 302 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.273 302 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.273 302 G C 0.340 175.282 174.900 0.069 0.000 1.055 302 G CA 0.444 45.597 45.100 0.089 0.000 0.851 302 G HN 0.507 nan 8.290 nan 0.000 0.500 303 I N -3.770 116.848 120.570 0.080 0.000 3.078 303 I HA 0.837 5.006 4.170 -0.002 0.000 0.318 303 I C 0.983 177.128 176.117 0.047 0.000 1.016 303 I CA -0.469 60.857 61.300 0.044 0.000 1.130 303 I CB 1.656 39.662 38.000 0.010 0.000 1.397 303 I HN -0.093 nan 8.210 nan 0.000 0.570 304 S N -0.174 115.554 115.700 0.048 0.000 2.653 304 S HA 0.252 4.720 4.470 -0.002 0.000 0.259 304 S C 0.129 174.754 174.600 0.042 0.000 1.076 304 S CA -0.206 58.032 58.200 0.064 0.000 1.051 304 S CB 0.265 63.505 63.200 0.067 0.000 0.994 304 S HN 0.538 nan 8.310 nan 0.000 0.552 305 K N 1.531 121.965 120.400 0.057 0.000 2.244 305 K HA 0.642 4.961 4.320 -0.002 0.000 0.260 305 K C -1.208 175.450 176.600 0.096 0.000 0.951 305 K CA -0.114 56.214 56.287 0.069 0.000 0.826 305 K CB 1.832 34.391 32.500 0.098 0.000 1.108 305 K HN 0.103 nan 8.250 nan 0.000 0.433 306 I N 2.532 123.133 120.570 0.053 0.000 2.582 306 I HA 0.349 4.517 4.170 -0.002 0.000 0.292 306 I C -1.019 175.119 176.117 0.035 0.000 1.066 306 I CA -1.260 60.072 61.300 0.053 0.000 1.053 306 I CB 2.275 40.264 38.000 -0.018 0.000 1.241 306 I HN 0.216 nan 8.210 nan 0.000 0.421 307 V N 6.688 126.646 119.914 0.075 0.000 2.483 307 V HA 0.491 4.609 4.120 -0.002 0.000 0.297 307 V C -0.165 175.819 176.094 -0.183 0.000 1.027 307 V CA -0.471 61.833 62.300 0.006 0.000 0.855 307 V CB 1.961 33.876 31.823 0.153 0.000 0.995 307 V HN 0.454 nan 8.190 nan 0.000 0.424 308 I N 3.708 124.179 120.570 -0.165 0.000 2.392 308 I HA 0.790 4.959 4.170 -0.002 0.000 0.295 308 I C 0.720 176.716 176.117 -0.202 0.000 0.985 308 I CA -0.196 60.992 61.300 -0.187 0.000 1.221 308 I CB 1.872 39.886 38.000 0.023 0.000 1.366 308 I HN 0.729 nan 8.210 nan 0.000 0.467 309 G N 2.754 111.247 108.800 -0.512 0.000 2.574 309 G HA2 0.709 4.667 3.960 -0.002 0.000 0.299 309 G HA3 0.709 4.667 3.960 -0.002 0.000 0.299 309 G C -0.297 174.492 174.900 -0.185 0.000 1.298 309 G CA -0.248 44.639 45.100 -0.354 0.000 0.952 309 G HN 1.038 nan 8.290 nan 0.000 0.477 310 G N 0.101 108.902 108.800 0.002 0.000 2.527 310 G HA2 0.027 3.986 3.960 -0.002 0.000 0.227 310 G HA3 0.027 3.986 3.960 -0.002 0.000 0.227 310 G C 0.914 175.869 174.900 0.092 0.000 1.291 310 G CA 0.539 45.677 45.100 0.063 0.000 0.904 310 G HN 1.706 nan 8.290 nan 0.000 0.577 311 F N 0.261 120.202 119.950 -0.015 0.000 2.079 311 F HA -0.192 4.334 4.527 -0.003 0.000 0.296 311 F C 2.429 178.287 175.800 0.096 0.000 1.084 311 F CA 3.288 61.306 58.000 0.031 0.000 1.236 311 F CB -0.551 38.481 39.000 0.053 0.000 0.984 311 F HN 0.317 nan 8.300 nan 0.000 0.488 312 F N 0.864 120.578 119.950 -0.393 0.000 2.333 312 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 312 F C 2.245 177.816 175.800 -0.381 0.000 1.083 312 F CA 1.044 58.754 58.000 -0.483 0.000 1.395 312 F CB -1.155 37.735 39.000 -0.182 0.000 1.056 312 F HN 0.076 nan 8.300 nan 0.000 0.529 313 K N 0.313 120.551 120.400 -0.271 0.000 2.103 313 K HA -0.203 4.115 4.320 -0.002 0.000 0.207 313 K C 1.692 177.913 176.600 -0.632 0.000 1.048 313 K CA 1.627 57.435 56.287 -0.798 0.000 0.930 313 K CB -0.338 31.881 32.500 -0.469 0.000 0.716 313 K HN 0.343 nan 8.250 nan 0.000 0.444 314 E N 0.708 120.661 120.200 -0.412 0.000 2.401 314 E HA -0.128 4.220 4.350 -0.002 0.000 0.199 314 E C 1.548 177.952 176.600 -0.326 0.000 1.023 314 E CA 0.547 56.758 56.400 -0.315 0.000 0.859 314 E CB -0.036 29.527 29.700 -0.229 0.000 0.780 314 E HN 0.312 nan 8.360 nan 0.000 0.523 315 L N -0.443 120.523 121.223 -0.429 0.000 2.529 315 L HA 0.194 4.533 4.340 -0.002 0.000 0.223 315 L C 1.202 178.040 176.870 -0.053 0.000 1.113 315 L CA 0.121 54.773 54.840 -0.314 0.000 0.861 315 L CB -0.610 40.964 42.059 -0.809 0.000 1.012 315 L HN 0.136 nan 8.230 nan 0.000 0.461 316 G N 0.663 109.394 108.800 -0.116 0.000 2.782 316 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.228 316 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.228 316 G C 0.328 175.413 174.900 0.309 0.000 1.372 316 G CA 0.090 45.195 45.100 0.008 0.000 0.862 316 G HN 0.024 nan 8.290 nan 0.000 0.547 317 E N 0.001 120.357 120.200 0.260 0.000 2.204 317 E HA -0.168 4.180 4.350 -0.002 0.000 0.195 317 E C 3.062 179.757 176.600 0.158 0.000 0.990 317 E CA 2.310 58.858 56.400 0.247 0.000 0.821 317 E CB -1.010 28.777 29.700 0.146 0.000 0.750 317 E HN 1.674 nan 8.360 nan 0.000 0.477 318 N N -0.652 118.131 118.700 0.139 0.000 2.149 318 N HA -0.168 4.571 4.740 -0.002 0.000 0.188 318 N C 1.683 177.288 175.510 0.160 0.000 1.019 318 N CA 1.620 54.735 53.050 0.109 0.000 0.857 318 N CB -0.792 nan 38.487 nan 0.000 0.997 318 N HN 0.475 nan 8.380 nan 0.000 0.426 319 F N 0.020 120.010 119.950 0.066 0.000 2.270 319 F HA 0.253 4.778 4.527 -0.003 0.000 0.295 319 F C 2.071 177.865 175.800 -0.010 0.000 1.087 319 F CA 0.530 58.547 58.000 0.029 0.000 1.365 319 F CB -0.231 38.755 39.000 -0.022 0.000 1.056 319 F HN 0.219 nan 8.300 nan 0.000 0.506 320 L N 0.746 121.990 121.223 0.035 0.000 2.093 320 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 320 L C 2.286 179.047 176.870 -0.181 0.000 1.085 320 L CA 1.712 56.439 54.840 -0.188 0.000 0.755 320 L CB -0.961 40.953 42.059 -0.241 0.000 0.904 320 L HN -0.130 nan 8.230 nan 0.000 0.435 321 K N -0.828 119.517 120.400 -0.093 0.000 2.097 321 K HA -0.170 4.148 4.320 -0.002 0.000 0.206 321 K C 2.464 178.995 176.600 -0.116 0.000 1.049 321 K CA 1.266 57.504 56.287 -0.082 0.000 0.933 321 K CB -0.670 31.809 32.500 -0.035 0.000 0.717 321 K HN 0.494 nan 8.250 nan 0.000 0.442 322 K N 0.385 120.688 120.400 -0.163 0.000 2.062 322 K HA 0.089 4.408 4.320 -0.002 0.000 0.205 322 K C 2.125 178.595 176.600 -0.217 0.000 1.051 322 K CA 1.276 57.455 56.287 -0.181 0.000 0.941 322 K CB -0.545 31.832 32.500 -0.206 0.000 0.719 322 K HN 0.483 nan 8.250 nan 0.000 0.440 323 I N 0.909 121.289 120.570 -0.317 0.000 2.179 323 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 323 I C 2.725 178.755 176.117 -0.146 0.000 1.088 323 I CA 1.770 62.932 61.300 -0.229 0.000 1.357 323 I CB -0.494 37.375 38.000 -0.218 0.000 1.051 323 I HN 0.233 nan 8.210 nan 0.000 0.409 324 K N 1.450 121.761 120.400 -0.149 0.000 2.001 324 K HA -0.205 4.114 4.320 -0.002 0.000 0.214 324 K C 1.898 178.443 176.600 -0.093 0.000 1.050 324 K CA 1.784 58.001 56.287 -0.116 0.000 0.934 324 K CB -0.820 31.615 32.500 -0.109 0.000 0.718 324 K HN 0.381 nan 8.250 nan 0.000 0.443 325 I N 0.740 121.260 120.570 -0.085 0.000 2.127 325 I HA -0.248 3.920 4.170 -0.002 0.000 0.241 325 I C 2.894 178.995 176.117 -0.027 0.000 1.075 325 I CA 1.841 63.107 61.300 -0.056 0.000 1.334 325 I CB -0.382 37.586 38.000 -0.052 0.000 1.040 325 I HN 0.382 nan 8.210 nan 0.000 0.405 326 E N 0.333 120.513 120.200 -0.033 0.000 2.118 326 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 326 E C 2.381 179.014 176.600 0.055 0.000 0.992 326 E CA 1.233 57.643 56.400 0.017 0.000 0.804 326 E CB -0.376 29.287 29.700 -0.063 0.000 0.741 326 E HN 0.356 nan 8.360 nan 0.000 0.458 327 V N 2.019 121.915 119.914 -0.029 0.000 2.307 327 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 327 V C 2.261 178.327 176.094 -0.045 0.000 1.045 327 V CA 1.592 63.861 62.300 -0.052 0.000 1.024 327 V CB -0.398 31.359 31.823 -0.109 0.000 0.651 327 V HN 0.164 nan 8.190 nan 0.000 0.449 328 E N 0.267 120.427 120.200 -0.066 0.000 2.049 328 E HA -0.229 4.119 4.350 -0.002 0.000 0.198 328 E C 2.253 178.819 176.600 -0.056 0.000 1.007 328 E CA 2.110 58.456 56.400 -0.089 0.000 0.809 328 E CB -1.081 28.570 29.700 -0.081 0.000 0.749 328 E HN 0.577 nan 8.360 nan 0.000 0.450 329 T N 0.822 115.368 114.554 -0.013 0.000 2.665 329 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 329 T C 1.321 175.941 174.700 -0.133 0.000 1.035 329 T CA 1.892 63.955 62.100 -0.062 0.000 1.151 329 T CB -0.338 68.510 68.868 -0.033 0.000 0.862 329 T HN 0.299 nan 8.240 nan 0.000 0.438 330 H N -0.420 118.642 119.070 -0.012 0.000 2.517 330 H HA 0.409 4.964 4.556 -0.003 0.000 0.282 330 H C 0.034 175.415 175.328 0.089 0.000 1.023 330 H CA -0.618 55.451 56.048 0.036 0.000 1.169 330 H CB -0.200 29.590 29.762 0.047 0.000 1.454 330 H HN 0.121 nan 8.280 nan 0.000 0.556 331 L N 0.884 122.167 121.223 0.101 0.000 2.456 331 L HA -0.043 4.296 4.340 -0.002 0.000 0.272 331 L C 1.409 178.383 176.870 0.172 0.000 1.189 331 L CA 0.054 54.946 54.840 0.086 0.000 0.846 331 L CB 0.416 42.379 42.059 -0.160 0.000 1.111 331 L HN 0.210 nan 8.230 nan 0.000 0.475 332 L N 5.630 127.072 121.223 0.364 0.000 2.043 332 L HA -0.108 4.231 4.340 -0.002 0.000 0.212 332 L C -0.082 176.948 176.870 0.266 0.000 1.075 332 L CA 1.873 56.861 54.840 0.245 0.000 0.752 332 L CB -0.617 41.622 42.059 0.300 0.000 0.891 332 L HN 0.772 nan 8.230 nan 0.000 0.432 333 Y N -4.192 116.187 120.300 0.133 0.000 2.638 333 Y HA 0.597 5.145 4.550 -0.002 0.000 0.335 333 Y C -0.102 175.838 175.900 0.067 0.000 1.155 333 Y CA -1.427 56.730 58.100 0.094 0.000 1.046 333 Y CB 0.022 38.546 38.460 0.106 0.000 1.303 333 Y HN -0.221 nan 8.280 nan 0.000 0.460 334 K N 1.582 122.041 120.400 0.097 0.000 2.307 334 K HA 0.471 4.790 4.320 -0.002 0.000 0.285 334 K C -1.109 175.442 176.600 -0.081 0.000 1.073 334 K CA 0.724 56.986 56.287 -0.041 0.000 0.996 334 K CB -1.744 30.784 32.500 0.047 0.000 0.994 334 K HN 1.117 nan 8.250 nan 0.000 0.452 335 H N -1.393 117.504 119.070 -0.289 0.000 3.008 335 H HA 0.639 5.193 4.556 -0.002 0.000 0.354 335 H C -0.123 175.111 175.328 -0.156 0.000 1.252 335 H CA -0.295 55.611 56.048 -0.237 0.000 1.117 335 H CB 0.827 30.336 29.762 -0.421 0.000 1.857 335 H HN 0.374 nan 8.280 nan 0.000 0.547 336 S N 0.889 116.634 115.700 0.074 0.000 2.564 336 S HA 0.528 4.997 4.470 -0.002 0.000 0.278 336 S C -0.399 174.221 174.600 0.035 0.000 1.333 336 S CA -0.512 57.695 58.200 0.012 0.000 1.048 336 S CB 0.736 63.955 63.200 0.032 0.000 0.900 336 S HN 0.594 nan 8.310 nan 0.000 0.505 337 V N 2.815 122.697 119.914 -0.053 0.000 2.623 337 V HA 0.437 4.556 4.120 -0.002 0.000 0.304 337 V C -0.354 175.712 176.094 -0.047 0.000 1.054 337 V CA -0.790 61.482 62.300 -0.047 0.000 0.882 337 V CB 1.744 33.494 31.823 -0.122 0.000 1.002 337 V HN 1.020 nan 8.190 nan 0.000 0.424 341 F N 1.914 121.865 119.950 0.001 0.000 2.378 341 F HA 0.710 5.236 4.527 -0.002 0.000 0.325 341 F C 1.381 177.181 175.800 0.000 0.000 1.097 341 F CA -0.278 57.718 58.000 -0.008 0.000 1.079 341 F CB 1.623 40.624 39.000 0.001 0.000 1.240 341 F HN 0.771 nan 8.300 nan 0.000 0.519 342 S N 0.790 116.635 115.700 0.241 0.000 2.580 342 S HA 0.253 4.721 4.470 -0.002 0.000 0.274 342 S C 0.356 175.041 174.600 0.142 0.000 1.329 342 S CA -0.359 57.964 58.200 0.205 0.000 1.036 342 S CB 0.550 63.941 63.200 0.317 0.000 0.919 342 S HN 0.595 nan 8.310 nan 0.000 0.515 343 K N 2.652 123.101 120.400 0.081 0.000 2.506 343 K HA 0.350 4.668 4.320 -0.002 0.000 0.204 343 K C -0.898 175.663 176.600 -0.066 0.000 1.045 343 K CA -0.119 56.181 56.287 0.022 0.000 1.074 343 K CB 0.800 33.323 32.500 0.039 0.000 0.842 343 K HN 0.450 nan 8.250 nan 0.000 0.514 344 V N 2.606 122.438 119.914 -0.137 0.000 2.521 344 V HA 0.169 4.288 4.120 -0.002 0.000 0.286 344 V C 0.714 176.604 176.094 -0.339 0.000 1.034 344 V CA -0.211 61.818 62.300 -0.452 0.000 1.045 344 V CB 0.403 31.905 31.823 -0.534 0.000 0.974 344 V HN 0.444 nan 8.190 nan 0.000 0.480 345 Q N 4.303 123.879 119.800 -0.374 0.000 2.330 345 Q HA 0.138 4.477 4.340 -0.002 0.000 0.279 345 Q C 0.354 176.207 176.000 -0.245 0.000 1.024 345 Q CA -0.192 55.488 55.803 -0.205 0.000 0.900 345 Q CB 0.048 nan 28.738 nan 0.000 1.221 345 Q HN 0.781 nan 8.270 nan 0.000 0.396 346 E N 1.975 122.078 120.200 -0.162 0.000 2.422 346 E HA 0.202 4.550 4.350 -0.002 0.000 0.260 346 E C -2.058 174.347 176.600 -0.324 0.000 1.108 346 E CA -1.459 54.848 56.400 -0.154 0.000 0.943 346 E CB 0.455 30.118 29.700 -0.062 0.000 0.961 346 E HN 0.642 nan 8.360 nan 0.000 0.443 347 P HA 0.116 nan 4.420 nan 0.000 0.295 347 P C 0.581 177.884 177.300 0.004 0.000 1.354 347 P CA -0.234 62.831 63.100 -0.058 0.000 0.814 347 P CB 1.137 32.841 31.700 0.006 0.000 0.935 348 V N 4.564 124.484 119.914 0.009 0.000 2.515 348 V HA -0.176 3.943 4.120 -0.002 0.000 0.250 348 V C 1.705 177.813 176.094 0.024 0.000 1.058 348 V CA 1.552 63.865 62.300 0.021 0.000 1.064 348 V CB -0.567 31.269 31.823 0.021 0.000 0.675 348 V HN 0.414 nan 8.190 nan 0.000 0.461 349 I N 0.084 120.657 120.570 0.005 0.000 2.400 349 I HA -0.036 4.132 4.170 -0.002 0.000 0.248 349 I C 2.681 178.807 176.117 0.015 0.000 1.109 349 I CA 1.155 62.431 61.300 -0.040 0.000 1.425 349 I CB -0.630 37.370 38.000 -0.001 0.000 1.094 349 I HN 0.334 nan 8.210 nan 0.000 0.425 350 A N 0.857 123.715 122.820 0.064 0.000 1.933 350 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 350 A C 2.209 179.858 177.584 0.108 0.000 1.175 350 A CA 1.450 53.534 52.037 0.079 0.000 0.628 350 A CB -0.883 18.177 19.000 0.100 0.000 0.814 350 A HN 0.447 nan 8.150 nan 0.000 0.444 351 F N 1.113 121.063 119.950 -0.001 0.000 2.113 351 F HA 0.014 4.539 4.527 -0.002 0.000 0.297 351 F C 2.328 178.139 175.800 0.019 0.000 1.103 351 F CA 1.487 59.500 58.000 0.023 0.000 1.248 351 F CB -0.856 38.174 39.000 0.051 0.000 0.999 351 F HN 0.192 nan 8.300 nan 0.000 0.475 352 G N -0.183 108.569 108.800 -0.080 0.000 2.440 352 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 352 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 352 G C 1.840 176.655 174.900 -0.143 0.000 1.154 352 G CA 0.946 45.953 45.100 -0.155 0.000 0.767 352 G HN 0.635 nan 8.290 nan 0.000 0.552 353 A N 1.122 123.888 122.820 -0.090 0.000 1.940 353 A HA 0.221 4.540 4.320 -0.002 0.000 0.219 353 A C 2.812 180.380 177.584 -0.027 0.000 1.176 353 A CA 2.332 54.341 52.037 -0.047 0.000 0.631 353 A CB -0.745 18.240 19.000 -0.025 0.000 0.814 353 A HN 0.803 nan 8.150 nan 0.000 0.446 354 A N -0.604 122.154 122.820 -0.103 0.000 1.873 354 A HA 0.015 4.333 4.320 -0.002 0.000 0.215 354 A C 2.218 179.672 177.584 -0.216 0.000 1.186 354 A CA 1.756 53.722 52.037 -0.118 0.000 0.616 354 A CB -0.918 18.017 19.000 -0.110 0.000 0.823 354 A HN 0.409 nan 8.150 nan 0.000 0.442 355 V N 0.133 119.801 119.914 -0.409 0.000 2.343 355 V HA -0.275 3.843 4.120 -0.002 0.000 0.247 355 V C 2.535 178.436 176.094 -0.322 0.000 1.051 355 V CA 2.107 64.101 62.300 -0.509 0.000 1.036 355 V CB -1.084 30.262 31.823 -0.795 0.000 0.654 355 V HN 0.811 nan 8.190 nan 0.000 0.451 356 H N 1.070 119.984 119.070 -0.261 0.000 2.319 356 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 356 H C 2.231 177.409 175.328 -0.249 0.000 1.092 356 H CA 2.160 58.083 56.048 -0.208 0.000 1.302 356 H CB -0.002 29.672 29.762 -0.148 0.000 1.373 356 H HN 0.386 nan 8.280 nan 0.000 0.497 357 A N 1.201 123.996 122.820 -0.041 0.000 1.933 357 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 357 A C 2.580 180.136 177.584 -0.047 0.000 1.175 357 A CA 1.365 53.428 52.037 0.043 0.000 0.628 357 A CB -0.769 18.364 19.000 0.222 0.000 0.814 357 A HN 0.431 nan 8.150 nan 0.000 0.444 358 L N 0.199 121.343 121.223 -0.132 0.000 2.005 358 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 358 L C 2.217 178.987 176.870 -0.167 0.000 1.072 358 L CA 2.411 57.175 54.840 -0.127 0.000 0.744 358 L CB -0.837 41.085 42.059 -0.227 0.000 0.895 358 L HN 0.533 nan 8.230 nan 0.000 0.433 359 E N -0.403 119.625 120.200 -0.286 0.000 2.033 359 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 359 E C 1.963 178.381 176.600 -0.304 0.000 1.011 359 E CA 1.585 57.821 56.400 -0.274 0.000 0.815 359 E CB -0.361 29.173 29.700 -0.277 0.000 0.755 359 E HN 0.587 nan 8.360 nan 0.000 0.451 360 N N -0.046 118.343 118.700 -0.517 0.000 2.223 360 N HA -0.171 4.567 4.740 -0.002 0.000 0.185 360 N C 1.784 177.158 175.510 -0.227 0.000 1.016 360 N CA 0.896 53.550 53.050 -0.661 0.000 0.863 360 N CB -0.123 37.373 38.487 -1.652 0.000 0.983 360 N HN 0.218 nan 8.380 nan 0.000 0.429 361 Y N 1.789 122.024 120.300 -0.108 0.000 2.243 361 Y HA 0.033 4.581 4.550 -0.002 0.000 0.293 361 Y C 2.235 178.126 175.900 -0.016 0.000 1.124 361 Y CA 0.940 59.111 58.100 0.118 0.000 1.159 361 Y CB -0.357 38.181 38.460 0.129 0.000 1.008 361 Y HN -0.084 nan 8.280 nan 0.000 0.527 362 L N 0.174 121.315 121.223 -0.136 0.000 2.056 362 L HA -0.185 4.153 4.340 -0.002 0.000 0.207 362 L C 2.493 179.200 176.870 -0.272 0.000 1.078 362 L CA 1.906 56.594 54.840 -0.253 0.000 0.749 362 L CB -0.617 41.333 42.059 -0.182 0.000 0.901 362 L HN 0.303 nan 8.230 nan 0.000 0.433 363 E N 0.649 120.727 120.200 -0.203 0.000 2.110 363 E HA -0.287 4.062 4.350 -0.002 0.000 0.193 363 E C 2.320 178.833 176.600 -0.145 0.000 0.988 363 E CA 1.258 57.564 56.400 -0.156 0.000 0.804 363 E CB 0.100 29.717 29.700 -0.138 0.000 0.745 363 E HN 0.300 nan 8.360 nan 0.000 0.458 364 R N -0.055 120.353 120.500 -0.153 0.000 2.062 364 R HA -0.083 4.255 4.340 -0.002 0.000 0.229 364 R C 2.289 178.472 176.300 -0.195 0.000 1.128 364 R CA 1.324 57.355 56.100 -0.115 0.000 0.960 364 R CB -0.245 30.048 30.300 -0.012 0.000 0.855 364 R HN 0.081 nan 8.270 nan 0.000 0.432 365 V N 1.174 120.869 119.914 -0.365 0.000 2.392 365 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 365 V C 2.469 178.425 176.094 -0.229 0.000 1.059 365 V CA 2.332 64.421 62.300 -0.352 0.000 1.051 365 V CB -0.639 30.873 31.823 -0.518 0.000 0.658 365 V HN 0.734 nan 8.190 nan 0.000 0.455 366 T N -2.880 111.529 114.554 -0.241 0.000 2.867 366 T HA -0.132 4.216 4.350 -0.002 0.000 0.268 366 T C 1.181 175.838 174.700 -0.071 0.000 1.057 366 T CA 1.412 63.403 62.100 -0.182 0.000 1.136 366 T CB -0.674 68.044 68.868 -0.250 0.000 0.874 366 T HN 0.431 nan 8.240 nan 0.000 0.466 367 T N 3.370 117.882 114.554 -0.070 0.000 4.475 367 T HA 0.509 4.858 4.350 -0.002 0.000 0.254 367 T C -0.079 174.601 174.700 -0.033 0.000 1.160 367 T CA 0.092 62.173 62.100 -0.031 0.000 1.091 367 T CB -1.073 67.780 68.868 -0.025 0.000 1.377 367 T HN 0.833 nan 8.240 nan 0.000 1.057 368 S N 0.000 115.683 115.700 -0.028 0.000 2.498 368 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 368 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 368 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517