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 3fem_1_E DATA FIRST_RESID 3 DATA SEQUENCE GEDFKIKSGL AQMLKGGVIM DVVTPEQAKI AEKSGACAVM ALESIPADMR DATA SEQUENCE KSGKVCRMSD PKMIKDIMNS VSIPVMAKVR IGHFVEAQII EALEVDYIDE DATA SEQUENCE SEVLTPADWT HHIEKDKFKV PFVCGAKDLG EALRRINEGA AMIRTKGEAG DATA SEQUENCE TGDVSEAVKH IRRITEEIKA CQQLKSEDDI AKVAEEMRVP VSLLKDVLEK DATA SEQUENCE GKLPVVNFAA GGVATPADAA LLMQLGCDGV FVGSGIFKSS NPVRLATAVV DATA SEQUENCE EATTHFDNPS KLLEVSSDLG ELMGGVSIES I 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.998 174.900 0.163 0.000 0.946 3 G CA 0.000 45.173 45.100 0.121 0.000 0.502 4 E N 1.117 121.376 120.200 0.097 0.000 2.068 4 E HA -0.200 4.150 4.350 0.000 0.000 0.207 4 E C 2.158 178.806 176.600 0.080 0.000 1.032 4 E CA 2.512 58.957 56.400 0.075 0.000 0.839 4 E CB -0.069 29.660 29.700 0.047 0.000 0.758 4 E HN 0.549 nan 8.360 nan 0.000 0.457 5 D N 0.007 120.460 120.400 0.088 0.000 2.092 5 D HA -0.228 4.412 4.640 0.000 0.000 0.193 5 D C 1.792 178.160 176.300 0.113 0.000 0.994 5 D CA 1.019 55.070 54.000 0.085 0.000 0.828 5 D CB -0.884 39.966 40.800 0.083 0.000 0.963 5 D HN 0.227 nan 8.370 nan 0.000 0.450 6 F N 1.744 121.707 119.950 0.022 0.000 2.026 6 F HA -0.156 4.371 4.527 0.000 0.000 0.296 6 F C 2.111 177.929 175.800 0.030 0.000 1.133 6 F CA 1.712 59.729 58.000 0.029 0.000 1.188 6 F CB -0.209 38.805 39.000 0.024 0.000 0.968 6 F HN -0.225 nan 8.300 nan 0.000 0.476 7 K N 0.357 120.812 120.400 0.092 0.000 2.189 7 K HA -0.244 4.076 4.320 0.000 0.000 0.207 7 K C 2.088 178.623 176.600 -0.108 0.000 1.046 7 K CA 2.129 58.402 56.287 -0.024 0.000 0.928 7 K CB -0.533 32.025 32.500 0.096 0.000 0.720 7 K HN 0.431 nan 8.250 nan 0.000 0.458 8 I N 1.128 121.656 120.570 -0.070 0.000 2.179 8 I HA -0.314 3.856 4.170 0.000 0.000 0.242 8 I C 2.145 178.189 176.117 -0.121 0.000 1.088 8 I CA 1.450 62.709 61.300 -0.069 0.000 1.357 8 I CB -0.205 37.775 38.000 -0.034 0.000 1.051 8 I HN 0.173 nan 8.210 nan 0.000 0.409 9 K N 0.214 120.507 120.400 -0.178 0.000 1.985 9 K HA -0.174 4.146 4.320 0.000 0.000 0.210 9 K C 2.327 178.782 176.600 -0.242 0.000 1.047 9 K CA 1.736 57.906 56.287 -0.196 0.000 0.932 9 K CB -0.470 31.917 32.500 -0.188 0.000 0.716 9 K HN 0.081 nan 8.250 nan 0.000 0.439 10 S N 0.317 115.741 115.700 -0.460 0.000 2.392 10 S HA -0.178 4.292 4.470 0.000 0.000 0.232 10 S C 2.069 176.585 174.600 -0.141 0.000 1.041 10 S CA 1.670 59.655 58.200 -0.359 0.000 1.026 10 S CB -0.759 62.135 63.200 -0.510 0.000 0.845 10 S HN 0.532 nan 8.310 nan 0.000 0.465 11 G N 1.311 110.039 108.800 -0.120 0.000 2.459 11 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 11 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 11 G C 1.393 176.290 174.900 -0.006 0.000 1.183 11 G CA 1.049 46.123 45.100 -0.043 0.000 0.776 11 G HN 0.518 nan 8.290 nan 0.000 0.552 12 L N 0.910 122.123 121.223 -0.017 0.000 1.989 12 L HA -0.117 4.223 4.340 0.000 0.000 0.211 12 L C 3.446 180.428 176.870 0.187 0.000 1.071 12 L CA 1.456 56.318 54.840 0.037 0.000 0.749 12 L CB -0.513 41.485 42.059 -0.102 0.000 0.890 12 L HN 0.299 nan 8.230 nan 0.000 0.431 13 A N -1.108 121.823 122.820 0.185 0.000 1.865 13 A HA -0.268 4.052 4.320 0.000 0.000 0.217 13 A C 2.283 179.899 177.584 0.052 0.000 1.191 13 A CA 1.661 53.791 52.037 0.156 0.000 0.623 13 A CB -0.655 18.390 19.000 0.075 0.000 0.826 13 A HN 0.438 nan 8.150 nan 0.000 0.444 14 Q N -0.887 118.941 119.800 0.046 0.000 2.197 14 Q HA -0.215 4.125 4.340 0.000 0.000 0.207 14 Q C 2.062 178.106 176.000 0.074 0.000 0.984 14 Q CA 1.816 57.656 55.803 0.061 0.000 0.869 14 Q CB -0.270 28.490 28.738 0.037 0.000 0.906 14 Q HN 0.859 nan 8.270 nan 0.000 0.426 15 M N -0.819 118.821 119.600 0.066 0.000 2.700 15 M HA -0.065 4.415 4.480 0.000 0.000 0.249 15 M C 0.872 177.213 176.300 0.069 0.000 1.082 15 M CA 0.888 56.227 55.300 0.065 0.000 1.077 15 M CB 0.132 32.769 32.600 0.062 0.000 1.477 15 M HN 0.076 nan 8.290 nan 0.000 0.529 16 L N 0.338 121.605 121.223 0.073 0.000 2.592 16 L HA 0.202 4.542 4.340 0.000 0.000 0.227 16 L C 0.595 177.600 176.870 0.224 0.000 1.127 16 L CA -0.192 54.695 54.840 0.078 0.000 0.884 16 L CB -0.202 41.804 42.059 -0.089 0.000 1.065 16 L HN 0.198 nan 8.230 nan 0.000 0.457 17 K N 0.643 121.158 120.400 0.191 0.000 2.550 17 K HA -0.011 4.309 4.320 0.000 0.000 0.280 17 K C 1.192 177.817 176.600 0.043 0.000 0.987 17 K CA 1.043 57.418 56.287 0.147 0.000 1.048 17 K CB 0.308 32.863 32.500 0.092 0.000 0.879 17 K HN 0.313 nan 8.250 nan 0.000 0.491 18 G N 1.868 110.623 108.800 -0.076 0.000 2.184 18 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 18 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 18 G C 0.483 175.322 174.900 -0.102 0.000 0.975 18 G CA 0.219 45.266 45.100 -0.088 0.000 0.642 18 G HN 0.874 nan 8.290 nan 0.000 0.536 19 G N -1.451 107.303 108.800 -0.077 0.000 2.535 19 G HA2 0.653 4.613 3.960 0.000 0.000 0.303 19 G HA3 0.653 4.613 3.960 0.000 0.000 0.303 19 G C -0.650 174.194 174.900 -0.093 0.000 1.237 19 G CA 0.030 45.101 45.100 -0.049 0.000 0.986 19 G HN 0.976 nan 8.290 nan 0.000 0.494 20 V N 0.400 120.270 119.914 -0.074 0.000 2.483 20 V HA 0.343 4.463 4.120 0.000 0.000 0.297 20 V C -0.630 175.392 176.094 -0.120 0.000 1.027 20 V CA -0.419 61.824 62.300 -0.095 0.000 0.855 20 V CB 1.362 33.142 31.823 -0.072 0.000 0.995 20 V HN 0.532 nan 8.190 nan 0.000 0.424 21 I N 5.619 126.050 120.570 -0.232 0.000 2.428 21 I HA 0.531 4.701 4.170 0.000 0.000 0.296 21 I C 0.126 176.184 176.117 -0.098 0.000 0.985 21 I CA -0.012 61.122 61.300 -0.276 0.000 1.260 21 I CB 1.356 38.956 38.000 -0.667 0.000 1.389 21 I HN 0.416 nan 8.210 nan 0.000 0.484 22 M N 3.769 123.366 119.600 -0.006 0.000 2.395 22 M HA 0.356 4.836 4.480 0.000 0.000 0.307 22 M C -1.326 175.049 176.300 0.126 0.000 1.091 22 M CA -0.846 54.506 55.300 0.088 0.000 0.919 22 M CB 1.943 34.614 32.600 0.119 0.000 1.662 22 M HN 0.403 nan 8.290 nan 0.000 0.440 23 D N 2.683 123.181 120.400 0.163 0.000 2.343 23 D HA 0.351 4.992 4.640 0.000 0.000 0.255 23 D C -0.641 175.725 176.300 0.109 0.000 1.187 23 D CA 0.125 54.203 54.000 0.130 0.000 0.875 23 D CB 0.858 41.734 40.800 0.126 0.000 1.136 23 D HN 0.330 nan 8.370 nan 0.000 0.469 24 V N 0.456 120.379 119.914 0.015 0.000 2.715 24 V HA 0.523 4.643 4.120 0.000 0.000 0.310 24 V C 0.410 176.432 176.094 -0.120 0.000 1.054 24 V CA -0.757 61.477 62.300 -0.111 0.000 0.928 24 V CB 1.920 33.687 31.823 -0.092 0.000 1.007 24 V HN 0.269 nan 8.190 nan 0.000 0.437 25 V N 1.906 121.701 119.914 -0.198 0.000 3.612 25 V HA 0.283 4.403 4.120 0.000 0.000 0.268 25 V C 0.838 176.854 176.094 -0.129 0.000 1.365 25 V CA 1.344 63.561 62.300 -0.137 0.000 1.044 25 V CB 0.457 32.200 31.823 -0.133 0.000 0.820 25 V HN 1.220 nan 8.190 nan 0.000 0.444 26 T N -4.359 110.095 114.554 -0.167 0.000 2.885 26 T HA 0.382 4.732 4.350 0.000 0.000 0.322 26 T C -2.647 171.980 174.700 -0.122 0.000 1.387 26 T CA -1.234 60.791 62.100 -0.125 0.000 1.041 26 T CB 2.007 70.803 68.868 -0.120 0.000 1.287 26 T HN -0.185 nan 8.240 nan 0.000 0.491 27 P HA -0.124 nan 4.420 nan 0.000 0.216 27 P C 1.187 178.453 177.300 -0.057 0.000 1.154 27 P CA 1.444 64.510 63.100 -0.056 0.000 0.865 27 P CB 0.071 31.749 31.700 -0.037 0.000 0.789 28 E N -0.303 119.860 120.200 -0.062 0.000 2.048 28 E HA -0.254 4.096 4.350 0.000 0.000 0.202 28 E C 2.217 178.779 176.600 -0.062 0.000 1.021 28 E CA 1.503 57.875 56.400 -0.047 0.000 0.825 28 E CB -1.051 28.621 29.700 -0.046 0.000 0.756 28 E HN 0.338 nan 8.360 nan 0.000 0.454 29 Q N -0.360 119.328 119.800 -0.187 0.000 2.112 29 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 29 Q C 2.171 178.090 176.000 -0.134 0.000 0.987 29 Q CA 1.637 57.208 55.803 -0.387 0.000 0.858 29 Q CB -0.269 27.958 28.738 -0.851 0.000 0.905 29 Q HN 0.363 nan 8.270 nan 0.000 0.420 30 A N 1.115 123.876 122.820 -0.098 0.000 1.865 30 A HA -0.276 4.044 4.320 0.000 0.000 0.217 30 A C 1.900 179.501 177.584 0.028 0.000 1.191 30 A CA 1.879 53.904 52.037 -0.019 0.000 0.623 30 A CB -0.444 18.539 19.000 -0.029 0.000 0.826 30 A HN 0.250 nan 8.150 nan 0.000 0.444 31 K N -0.534 119.878 120.400 0.020 0.000 2.032 31 K HA -0.133 4.187 4.320 0.000 0.000 0.209 31 K C 1.839 178.478 176.600 0.064 0.000 1.048 31 K CA 1.511 57.818 56.287 0.033 0.000 0.927 31 K CB -0.435 32.078 32.500 0.022 0.000 0.712 31 K HN 0.421 nan 8.250 nan 0.000 0.441 32 I N 1.361 121.993 120.570 0.104 0.000 2.185 32 I HA -0.289 3.882 4.170 0.000 0.000 0.246 32 I C 2.462 178.667 176.117 0.146 0.000 1.088 32 I CA 1.584 62.975 61.300 0.152 0.000 1.347 32 I CB -1.641 36.536 38.000 0.294 0.000 1.041 32 I HN 0.142 nan 8.210 nan 0.000 0.415 33 A N 0.197 123.129 122.820 0.187 0.000 1.897 33 A HA -0.209 4.111 4.320 0.000 0.000 0.215 33 A C 2.411 180.035 177.584 0.068 0.000 1.181 33 A CA 1.535 53.660 52.037 0.146 0.000 0.620 33 A CB -0.623 18.484 19.000 0.179 0.000 0.821 33 A HN 0.496 nan 8.150 nan 0.000 0.443 34 E N -0.113 120.120 120.200 0.054 0.000 2.031 34 E HA -0.213 4.137 4.350 0.000 0.000 0.193 34 E C 1.435 178.050 176.600 0.025 0.000 0.994 34 E CA 1.261 57.679 56.400 0.030 0.000 0.800 34 E CB -0.044 29.671 29.700 0.024 0.000 0.752 34 E HN 0.255 nan 8.360 nan 0.000 0.447 35 K N 0.267 120.686 120.400 0.031 0.000 2.515 35 K HA 0.003 4.323 4.320 0.000 0.000 0.196 35 K C 1.861 178.472 176.600 0.018 0.000 1.038 35 K CA 0.474 56.775 56.287 0.024 0.000 0.967 35 K CB 0.097 32.613 32.500 0.027 0.000 0.780 35 K HN 0.022 nan 8.250 nan 0.000 0.483 36 S N -0.933 114.779 115.700 0.019 0.000 2.503 36 S HA 0.127 4.598 4.470 0.000 0.000 0.217 36 S C 1.227 175.826 174.600 -0.001 0.000 0.999 36 S CA 0.724 58.928 58.200 0.006 0.000 0.914 36 S CB 0.626 63.826 63.200 -0.001 0.000 0.782 36 S HN 0.540 nan 8.310 nan 0.000 0.520 37 G N 1.014 109.814 108.800 0.001 0.000 2.205 37 G HA2 -0.065 3.895 3.960 0.000 0.000 0.180 37 G HA3 -0.065 3.895 3.960 0.000 0.000 0.180 37 G C 0.131 175.022 174.900 -0.015 0.000 1.004 37 G CA -0.294 44.801 45.100 -0.008 0.000 0.670 37 G HN 0.729 nan 8.290 nan 0.000 0.496 38 A N 0.269 123.083 122.820 -0.009 0.000 2.546 38 A HA 0.432 4.753 4.320 0.000 0.000 0.243 38 A C 2.020 179.588 177.584 -0.027 0.000 1.063 38 A CA 1.040 53.065 52.037 -0.019 0.000 0.757 38 A CB -0.178 18.821 19.000 -0.001 0.000 0.991 38 A HN 1.834 nan 8.150 nan 0.000 0.503 39 C N 1.315 120.588 119.300 -0.045 0.000 2.481 39 C HA 0.525 4.985 4.460 0.000 0.000 0.275 39 C C 1.039 175.989 174.990 -0.066 0.000 1.419 39 C CA 0.407 59.398 59.018 -0.046 0.000 1.773 39 C CB -1.800 25.915 27.740 -0.042 0.000 1.862 39 C HN 1.705 nan 8.230 nan 0.000 0.530 40 A N -0.259 122.509 122.820 -0.086 0.000 2.540 40 A HA 0.667 4.987 4.320 0.000 0.000 0.291 40 A C -0.974 176.572 177.584 -0.062 0.000 1.083 40 A CA 0.236 52.221 52.037 -0.085 0.000 0.650 40 A CB 0.450 19.347 19.000 -0.170 0.000 1.292 40 A HN 1.492 nan 8.150 nan 0.000 0.435 41 V N -2.264 117.630 119.914 -0.032 0.000 2.876 41 V HA 0.876 4.996 4.120 0.000 0.000 0.312 41 V C -0.475 175.626 176.094 0.012 0.000 1.085 41 V CA -0.677 61.623 62.300 -0.000 0.000 0.945 41 V CB 1.717 33.550 31.823 0.016 0.000 1.017 41 V HN 1.319 nan 8.190 nan 0.000 0.428 42 M N 4.676 124.301 119.600 0.043 0.000 2.055 42 M HA 0.784 5.264 4.480 0.000 0.000 0.347 42 M C 0.154 176.469 176.300 0.025 0.000 1.123 42 M CA -0.120 55.213 55.300 0.055 0.000 1.035 42 M CB 0.374 33.043 32.600 0.115 0.000 1.484 42 M HN 1.196 nan 8.290 nan 0.000 0.428 43 A N 5.939 128.762 122.820 0.004 0.000 2.454 43 A HA 0.619 4.939 4.320 0.000 0.000 0.260 43 A C -1.076 176.497 177.584 -0.019 0.000 1.106 43 A CA -0.375 51.653 52.037 -0.015 0.000 0.780 43 A CB -0.370 18.618 19.000 -0.020 0.000 1.044 43 A HN 1.028 nan 8.150 nan 0.000 0.498 44 L N -0.129 121.078 121.223 -0.026 0.000 2.556 44 L HA 0.545 4.885 4.340 0.000 0.000 0.257 44 L C 0.184 177.034 176.870 -0.033 0.000 0.955 44 L CA -0.570 54.254 54.840 -0.027 0.000 0.850 44 L CB 1.384 43.433 42.059 -0.017 0.000 1.398 44 L HN 0.718 nan 8.230 nan 0.000 0.412 45 E N 0.001 120.181 120.200 -0.033 0.000 2.442 45 E HA 0.215 4.565 4.350 0.000 0.000 0.195 45 E C 0.369 176.953 176.600 -0.027 0.000 1.030 45 E CA 0.400 56.781 56.400 -0.033 0.000 0.869 45 E CB 0.443 30.125 29.700 -0.031 0.000 0.857 45 E HN 0.513 nan 8.360 nan 0.000 0.505 46 S N 0.117 115.805 115.700 -0.021 0.000 2.556 46 S HA 0.513 4.983 4.470 0.000 0.000 0.271 46 S C -1.546 173.052 174.600 -0.005 0.000 1.135 46 S CA -0.946 57.246 58.200 -0.013 0.000 0.858 46 S CB 0.975 64.168 63.200 -0.010 0.000 1.114 46 S HN 0.151 nan 8.310 nan 0.000 0.468 47 I N 3.656 124.229 120.570 0.004 0.000 2.359 47 I HA 0.450 4.621 4.170 0.000 0.000 0.294 47 I C -1.755 174.374 176.117 0.019 0.000 0.987 47 I CA -2.316 58.993 61.300 0.017 0.000 1.225 47 I CB 0.701 38.717 38.000 0.027 0.000 1.366 47 I HN 0.366 nan 8.210 nan 0.000 0.466 48 P HA -0.309 nan 4.420 nan 0.000 0.219 48 P C 1.341 178.653 177.300 0.021 0.000 1.158 48 P CA 2.242 65.354 63.100 0.020 0.000 0.895 48 P CB 0.178 31.893 31.700 0.026 0.000 0.792 49 A N -1.484 121.352 122.820 0.027 0.000 2.216 49 A HA -0.147 4.173 4.320 0.000 0.000 0.214 49 A C 1.647 179.244 177.584 0.021 0.000 1.160 49 A CA 1.683 53.735 52.037 0.025 0.000 0.725 49 A CB -0.788 18.230 19.000 0.030 0.000 0.784 49 A HN 0.119 nan 8.150 nan 0.000 0.472 50 D N -0.995 119.417 120.400 0.019 0.000 2.463 50 D HA 0.080 4.720 4.640 0.000 0.000 0.237 50 D C 2.000 178.309 176.300 0.014 0.000 1.013 50 D CA 0.774 54.783 54.000 0.016 0.000 0.910 50 D CB -0.298 40.511 40.800 0.014 0.000 1.080 50 D HN 0.447 nan 8.370 nan 0.000 0.498 51 M N 0.760 120.367 119.600 0.012 0.000 2.159 51 M HA -0.110 4.370 4.480 0.000 0.000 0.263 51 M C 1.349 177.659 176.300 0.016 0.000 1.063 51 M CA 1.275 56.582 55.300 0.011 0.000 1.110 51 M CB -0.489 32.115 32.600 0.007 0.000 1.374 51 M HN -0.088 nan 8.290 nan 0.000 0.411 52 R N 1.480 121.991 120.500 0.018 0.000 2.849 52 R HA 0.063 4.403 4.340 0.000 0.000 0.238 52 R C 0.991 177.303 176.300 0.020 0.000 1.403 52 R CA 0.677 56.790 56.100 0.021 0.000 1.303 52 R CB -0.428 29.885 30.300 0.022 0.000 1.191 52 R HN 0.368 nan 8.270 nan 0.000 0.533 53 K N -1.123 119.287 120.400 0.018 0.000 2.645 53 K HA 0.103 4.423 4.320 0.000 0.000 0.203 53 K C 1.054 177.663 176.600 0.015 0.000 1.653 53 K CA 0.578 56.874 56.287 0.016 0.000 1.138 53 K CB -0.038 32.471 32.500 0.014 0.000 1.515 53 K HN 0.094 nan 8.250 nan 0.000 0.592 54 S N 0.556 116.265 115.700 0.015 0.000 2.389 54 S HA -0.121 4.349 4.470 0.000 0.000 0.229 54 S C 1.406 176.015 174.600 0.014 0.000 1.048 54 S CA 1.184 59.392 58.200 0.014 0.000 1.117 54 S CB -1.179 62.029 63.200 0.013 0.000 1.020 54 S HN 0.446 nan 8.310 nan 0.000 0.430 55 G N 3.031 111.842 108.800 0.017 0.000 2.741 55 G HA2 0.479 4.439 3.960 0.000 0.000 0.336 55 G HA3 0.479 4.439 3.960 0.000 0.000 0.336 55 G C -0.311 174.603 174.900 0.023 0.000 1.022 55 G CA -0.761 44.352 45.100 0.022 0.000 1.193 55 G HN 0.253 nan 8.290 nan 0.000 0.455 56 K N 1.044 121.456 120.400 0.019 0.000 2.132 56 K HA 0.438 4.758 4.320 0.000 0.000 0.241 56 K C -0.188 176.424 176.600 0.020 0.000 1.000 56 K CA -0.903 55.394 56.287 0.018 0.000 0.911 56 K CB 2.200 34.707 32.500 0.011 0.000 1.093 56 K HN 0.122 nan 8.250 nan 0.000 0.460 57 V N 1.577 121.502 119.914 0.019 0.000 2.521 57 V HA -0.021 4.099 4.120 0.000 0.000 0.286 57 V C 0.043 176.139 176.094 0.004 0.000 1.034 57 V CA -0.362 61.949 62.300 0.018 0.000 1.045 57 V CB 0.077 31.912 31.823 0.019 0.000 0.974 57 V HN 0.728 nan 8.190 nan 0.000 0.480 58 C N 7.069 126.367 119.300 -0.003 0.000 2.273 58 C HA 0.622 5.082 4.460 0.000 0.000 0.328 58 C C 0.724 175.694 174.990 -0.033 0.000 1.275 58 C CA -0.781 58.227 59.018 -0.016 0.000 1.704 58 C CB -0.104 27.627 27.740 -0.015 0.000 2.326 58 C HN 0.909 nan 8.230 nan 0.000 0.517 59 R N 1.841 122.315 120.500 -0.043 0.000 2.943 59 R HA 0.574 4.914 4.340 0.000 0.000 0.246 59 R C 0.046 176.295 176.300 -0.085 0.000 1.201 59 R CA -0.940 55.119 56.100 -0.068 0.000 1.056 59 R CB 1.003 31.265 30.300 -0.063 0.000 1.243 59 R HN 0.816 nan 8.270 nan 0.000 0.498 60 M N 0.920 120.444 119.600 -0.127 0.000 2.234 60 M HA -0.010 4.470 4.480 0.000 0.000 0.326 60 M C -0.572 175.677 176.300 -0.085 0.000 1.077 60 M CA 1.037 56.264 55.300 -0.121 0.000 1.052 60 M CB 0.601 33.100 32.600 -0.168 0.000 1.607 60 M HN 0.399 nan 8.290 nan 0.000 0.445 61 S N 2.227 117.885 115.700 -0.069 0.000 2.617 61 S HA 0.110 4.580 4.470 0.000 0.000 0.269 61 S C -0.584 173.987 174.600 -0.049 0.000 1.292 61 S CA -0.597 57.572 58.200 -0.052 0.000 1.010 61 S CB 0.922 64.096 63.200 -0.045 0.000 0.944 61 S HN 0.790 nan 8.310 nan 0.000 0.536 62 D N 1.867 122.243 120.400 -0.039 0.000 2.401 62 D HA 0.164 4.804 4.640 0.000 0.000 0.254 62 D C -1.580 174.702 176.300 -0.030 0.000 1.192 62 D CA -1.695 52.285 54.000 -0.033 0.000 0.885 62 D CB 0.895 41.679 40.800 -0.026 0.000 1.147 62 D HN 0.033 nan 8.370 nan 0.000 0.478 63 P HA -0.266 nan 4.420 nan 0.000 0.214 63 P C 1.354 178.643 177.300 -0.020 0.000 1.172 63 P CA 1.614 64.700 63.100 -0.023 0.000 0.925 63 P CB 0.068 31.758 31.700 -0.017 0.000 0.793 64 K N -0.746 119.644 120.400 -0.017 0.000 2.049 64 K HA -0.281 4.039 4.320 0.000 0.000 0.219 64 K C 2.041 178.630 176.600 -0.019 0.000 1.056 64 K CA 2.273 58.551 56.287 -0.016 0.000 0.946 64 K CB -0.893 31.598 32.500 -0.014 0.000 0.723 64 K HN 0.043 nan 8.250 nan 0.000 0.453 65 M N 0.926 120.512 119.600 -0.022 0.000 2.113 65 M HA -0.251 4.229 4.480 0.000 0.000 0.255 65 M C 2.121 178.404 176.300 -0.028 0.000 1.073 65 M CA 1.815 57.099 55.300 -0.027 0.000 1.091 65 M CB -0.521 32.061 32.600 -0.030 0.000 1.309 65 M HN 0.263 nan 8.290 nan 0.000 0.407 66 I N -0.093 120.461 120.570 -0.027 0.000 2.163 66 I HA -0.311 3.859 4.170 0.000 0.000 0.240 66 I C 2.394 178.499 176.117 -0.020 0.000 1.081 66 I CA 1.368 62.653 61.300 -0.025 0.000 1.353 66 I CB -0.570 37.414 38.000 -0.027 0.000 1.054 66 I HN 0.256 nan 8.210 nan 0.000 0.407 67 K N 1.478 121.867 120.400 -0.018 0.000 2.052 67 K HA -0.272 4.048 4.320 0.000 0.000 0.215 67 K C 1.569 178.161 176.600 -0.014 0.000 1.053 67 K CA 2.200 58.479 56.287 -0.014 0.000 0.934 67 K CB -0.499 31.994 32.500 -0.012 0.000 0.717 67 K HN 0.240 nan 8.250 nan 0.000 0.450 68 D N 0.059 120.449 120.400 -0.016 0.000 2.103 68 D HA -0.177 4.463 4.640 0.000 0.000 0.190 68 D C 2.046 178.334 176.300 -0.019 0.000 0.997 68 D CA 1.846 55.835 54.000 -0.017 0.000 0.833 68 D CB -0.340 40.447 40.800 -0.021 0.000 0.961 68 D HN 0.307 nan 8.370 nan 0.000 0.447 69 I N 0.849 121.404 120.570 -0.024 0.000 2.194 69 I HA -0.293 3.877 4.170 0.000 0.000 0.246 69 I C 2.425 178.532 176.117 -0.016 0.000 1.093 69 I CA 1.252 62.537 61.300 -0.026 0.000 1.355 69 I CB -0.324 37.657 38.000 -0.032 0.000 1.046 69 I HN 0.097 nan 8.210 nan 0.000 0.413 70 M N -1.670 117.923 119.600 -0.012 0.000 2.558 70 M HA 0.010 4.490 4.480 0.000 0.000 0.255 70 M C 1.086 177.384 176.300 -0.004 0.000 1.113 70 M CA 1.564 56.861 55.300 -0.005 0.000 1.097 70 M CB -0.576 32.022 32.600 -0.004 0.000 1.426 70 M HN 0.079 nan 8.290 nan 0.000 0.488 71 N N 0.690 119.386 118.700 -0.007 0.000 2.314 71 N HA 0.072 4.812 4.740 0.000 0.000 0.200 71 N C 0.109 175.617 175.510 -0.005 0.000 1.135 71 N CA 0.251 53.298 53.050 -0.005 0.000 0.835 71 N CB 0.401 38.884 38.487 -0.006 0.000 0.989 71 N HN 0.537 nan 8.380 nan 0.000 0.478 72 S N -0.565 115.132 115.700 -0.005 0.000 2.941 72 S HA 0.255 4.725 4.470 0.000 0.000 0.251 72 S C -0.340 174.260 174.600 -0.000 0.000 1.029 72 S CA -0.586 57.612 58.200 -0.004 0.000 1.062 72 S CB 0.129 63.324 63.200 -0.009 0.000 0.977 72 S HN 0.002 nan 8.310 nan 0.000 0.552 73 V N -2.359 117.556 119.914 0.002 0.000 3.098 73 V HA 0.669 4.790 4.120 0.000 0.000 0.294 73 V C 0.447 176.545 176.094 0.008 0.000 1.351 73 V CA -0.203 62.101 62.300 0.006 0.000 0.999 73 V CB 1.168 32.995 31.823 0.007 0.000 1.104 73 V HN 0.056 nan 8.190 nan 0.000 0.438 74 S N 3.355 119.061 115.700 0.009 0.000 2.348 74 S HA 0.202 4.673 4.470 0.000 0.000 0.219 74 S C 1.077 175.686 174.600 0.015 0.000 1.033 74 S CA 1.101 59.307 58.200 0.010 0.000 0.974 74 S CB -0.529 62.677 63.200 0.010 0.000 0.868 74 S HN 1.052 nan 8.310 nan 0.000 0.459 75 I N 1.746 122.325 120.570 0.014 0.000 2.948 75 I HA 0.217 4.387 4.170 0.000 0.000 0.290 75 I C -2.250 173.884 176.117 0.027 0.000 1.226 75 I CA -1.773 59.538 61.300 0.017 0.000 1.413 75 I CB -0.178 37.827 38.000 0.007 0.000 1.352 75 I HN 0.078 nan 8.210 nan 0.000 0.597 76 P HA 0.142 nan 4.420 nan 0.000 0.273 76 P C -0.781 176.558 177.300 0.065 0.000 1.250 76 P CA -0.250 62.903 63.100 0.089 0.000 0.793 76 P CB 1.120 32.947 31.700 0.213 0.000 1.011 77 V N 2.047 122.012 119.914 0.086 0.000 2.577 77 V HA 0.329 4.449 4.120 0.000 0.000 0.303 77 V C 0.407 176.546 176.094 0.075 0.000 1.042 77 V CA -0.468 61.863 62.300 0.051 0.000 0.872 77 V CB 1.558 33.396 31.823 0.024 0.000 0.998 77 V HN 0.476 nan 8.190 nan 0.000 0.423 78 M N 3.589 123.220 119.600 0.052 0.000 2.528 78 M HA 0.896 5.376 4.480 0.000 0.000 0.318 78 M C -0.098 176.208 176.300 0.010 0.000 1.195 78 M CA -0.521 54.810 55.300 0.052 0.000 1.000 78 M CB 2.008 34.642 32.600 0.056 0.000 1.615 78 M HN 0.701 nan 8.290 nan 0.000 0.469 79 A N 1.409 124.215 122.820 -0.025 0.000 2.594 79 A HA 0.762 5.082 4.320 0.000 0.000 0.291 79 A C -1.409 176.129 177.584 -0.077 0.000 1.105 79 A CA -0.878 51.131 52.037 -0.047 0.000 0.694 79 A CB 1.797 20.762 19.000 -0.058 0.000 1.291 79 A HN 0.799 nan 8.150 nan 0.000 0.410 80 K N -0.094 120.263 120.400 -0.071 0.000 2.156 80 K HA 0.699 5.019 4.320 0.000 0.000 0.254 80 K C -0.758 175.786 176.600 -0.092 0.000 0.950 80 K CA -0.561 55.679 56.287 -0.078 0.000 0.849 80 K CB 2.062 34.526 32.500 -0.060 0.000 1.100 80 K HN 0.856 nan 8.250 nan 0.000 0.434 81 V N -1.101 118.761 119.914 -0.087 0.000 3.078 81 V HA 0.565 4.685 4.120 0.000 0.000 0.311 81 V C -0.638 175.415 176.094 -0.068 0.000 1.138 81 V CA -1.352 60.892 62.300 -0.093 0.000 1.007 81 V CB 1.786 33.564 31.823 -0.075 0.000 1.045 81 V HN 0.673 nan 8.190 nan 0.000 0.432 82 R N 1.587 122.037 120.500 -0.083 0.000 2.594 82 R HA 0.511 4.851 4.340 0.000 0.000 0.272 82 R C -0.131 176.127 176.300 -0.069 0.000 1.074 82 R CA -0.474 55.581 56.100 -0.076 0.000 1.105 82 R CB 0.819 31.081 30.300 -0.062 0.000 1.008 82 R HN 0.713 nan 8.270 nan 0.000 0.472 83 I N 2.256 122.730 120.570 -0.161 0.000 2.741 83 I HA -0.173 3.997 4.170 0.000 0.000 0.288 83 I C 1.407 177.381 176.117 -0.237 0.000 1.192 83 I CA 1.457 62.608 61.300 -0.247 0.000 1.426 83 I CB 0.374 38.101 38.000 -0.455 0.000 1.367 83 I HN 1.038 nan 8.210 nan 0.000 0.563 84 G N 4.569 113.285 108.800 -0.139 0.000 2.205 84 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 84 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 84 G C 0.573 175.438 174.900 -0.058 0.000 0.980 84 G CA -0.107 44.959 45.100 -0.057 0.000 0.632 84 G HN 0.765 nan 8.290 nan 0.000 0.533 85 H N 1.508 120.489 119.070 -0.148 0.000 2.998 85 H HA 0.341 4.897 4.556 0.000 0.000 0.241 85 H C 1.815 177.062 175.328 -0.134 0.000 1.852 85 H CA -0.280 55.630 56.048 -0.229 0.000 1.419 85 H CB -0.961 28.698 29.762 -0.172 0.000 1.793 85 H HN 0.442 nan 8.280 nan 0.000 0.553 86 F N 0.928 121.000 119.950 0.203 0.000 2.161 86 F HA -0.194 4.333 4.527 0.000 0.000 0.300 86 F C 1.830 177.851 175.800 0.368 0.000 1.089 86 F CA 0.627 58.796 58.000 0.281 0.000 1.282 86 F CB -1.236 37.921 39.000 0.261 0.000 1.010 86 F HN 0.137 nan 8.300 nan 0.000 0.485 87 V N 0.595 120.710 119.914 0.335 0.000 2.427 87 V HA -0.246 3.874 4.120 0.000 0.000 0.248 87 V C 2.520 178.780 176.094 0.276 0.000 1.051 87 V CA 2.126 64.647 62.300 0.367 0.000 1.048 87 V CB -0.776 31.188 31.823 0.236 0.000 0.666 87 V HN 0.396 nan 8.190 nan 0.000 0.456 88 E N 0.031 120.345 120.200 0.190 0.000 2.085 88 E HA -0.245 4.105 4.350 0.000 0.000 0.194 88 E C 2.327 178.934 176.600 0.012 0.000 0.994 88 E CA 1.429 57.749 56.400 -0.132 0.000 0.801 88 E CB -0.270 29.112 29.700 -0.530 0.000 0.743 88 E HN 0.610 nan 8.360 nan 0.000 0.453 89 A N 0.808 123.693 122.820 0.108 0.000 1.877 89 A HA -0.270 4.050 4.320 0.000 0.000 0.216 89 A C 2.026 179.768 177.584 0.263 0.000 1.186 89 A CA 1.561 53.639 52.037 0.070 0.000 0.620 89 A CB -0.567 18.390 19.000 -0.072 0.000 0.822 89 A HN 0.213 nan 8.150 nan 0.000 0.443 90 Q N -0.514 119.595 119.800 0.514 0.000 2.096 90 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 90 Q C 1.970 178.117 176.000 0.244 0.000 0.993 90 Q CA 1.852 57.943 55.803 0.481 0.000 0.862 90 Q CB -0.396 28.554 28.738 0.353 0.000 0.915 90 Q HN 0.741 nan 8.270 nan 0.000 0.416 91 I N 0.021 120.689 120.570 0.163 0.000 2.567 91 I HA -0.253 3.917 4.170 0.000 0.000 0.257 91 I C 1.916 178.065 176.117 0.053 0.000 1.184 91 I CA 0.972 62.322 61.300 0.084 0.000 1.451 91 I CB -0.066 37.959 38.000 0.042 0.000 1.089 91 I HN 0.278 nan 8.210 nan 0.000 0.441 92 I N -0.389 120.211 120.570 0.050 0.000 3.081 92 I HA -0.114 4.056 4.170 0.000 0.000 0.274 92 I C 2.340 178.466 176.117 0.015 0.000 1.178 92 I CA 0.402 61.703 61.300 0.001 0.000 1.460 92 I CB -0.014 37.952 38.000 -0.056 0.000 1.137 92 I HN 0.163 nan 8.210 nan 0.000 0.443 93 E N 1.474 121.723 120.200 0.082 0.000 2.049 93 E HA -0.285 4.065 4.350 0.000 0.000 0.198 93 E C 2.275 178.917 176.600 0.069 0.000 1.007 93 E CA 1.679 58.145 56.400 0.110 0.000 0.809 93 E CB -0.002 29.856 29.700 0.264 0.000 0.749 93 E HN 0.477 nan 8.360 nan 0.000 0.450 94 A N 1.066 123.932 122.820 0.077 0.000 1.892 94 A HA -0.218 4.102 4.320 0.000 0.000 0.218 94 A C 2.108 179.707 177.584 0.025 0.000 1.188 94 A CA 1.424 53.490 52.037 0.048 0.000 0.631 94 A CB -0.724 18.307 19.000 0.051 0.000 0.822 94 A HN 0.348 nan 8.150 nan 0.000 0.447 95 L N -0.619 120.615 121.223 0.018 0.000 2.349 95 L HA -0.104 4.236 4.340 0.000 0.000 0.220 95 L C 0.756 177.624 176.870 -0.003 0.000 1.130 95 L CA 2.184 57.026 54.840 0.003 0.000 0.791 95 L CB -0.980 41.075 42.059 -0.007 0.000 0.918 95 L HN 0.639 nan 8.230 nan 0.000 0.444 96 E N -1.373 118.825 120.200 -0.003 0.000 2.957 96 E HA -0.171 4.179 4.350 0.000 0.000 0.287 96 E C 0.278 176.864 176.600 -0.024 0.000 0.976 96 E CA 0.415 56.807 56.400 -0.013 0.000 0.907 96 E CB -2.169 27.526 29.700 -0.009 0.000 1.456 96 E HN 0.457 nan 8.360 nan 0.000 0.421 97 V N -2.283 117.612 119.914 -0.031 0.000 3.287 97 V HA -0.018 4.102 4.120 0.000 0.000 0.306 97 V C 1.397 177.454 176.094 -0.062 0.000 1.103 97 V CA 0.557 62.835 62.300 -0.036 0.000 1.159 97 V CB 0.886 32.681 31.823 -0.047 0.000 1.036 97 V HN 0.053 nan 8.190 nan 0.000 0.487 98 D N -0.151 120.229 120.400 -0.034 0.000 2.202 98 D HA 0.095 4.735 4.640 0.000 0.000 0.214 98 D C -0.244 175.871 176.300 -0.308 0.000 0.967 98 D CA 1.640 55.572 54.000 -0.113 0.000 0.871 98 D CB 0.239 41.084 40.800 0.074 0.000 1.020 98 D HN 0.667 nan 8.370 nan 0.000 0.474 99 Y N 0.008 120.242 120.300 -0.111 0.000 2.462 99 Y HA 0.461 5.011 4.550 0.000 0.000 0.346 99 Y C 0.098 175.854 175.900 -0.239 0.000 0.976 99 Y CA -0.728 57.277 58.100 -0.158 0.000 1.044 99 Y CB 1.891 40.284 38.460 -0.112 0.000 1.230 99 Y HN -0.261 nan 8.280 nan 0.000 0.455 100 I N 2.516 122.899 120.570 -0.312 0.000 2.460 100 I HA 0.259 4.429 4.170 0.000 0.000 0.298 100 I C -0.854 175.018 176.117 -0.409 0.000 0.989 100 I CA -0.604 60.388 61.300 -0.514 0.000 1.173 100 I CB 1.617 38.965 38.000 -1.087 0.000 1.338 100 I HN 0.567 nan 8.210 nan 0.000 0.456 101 D N 5.705 125.971 120.400 -0.225 0.000 2.462 101 D HA 0.085 4.725 4.640 0.000 0.000 0.245 101 D C -0.339 175.938 176.300 -0.038 0.000 1.122 101 D CA -0.378 53.565 54.000 -0.095 0.000 0.864 101 D CB 0.982 41.733 40.800 -0.081 0.000 1.098 101 D HN 0.413 nan 8.370 nan 0.000 0.541 102 E N 2.675 122.931 120.200 0.093 0.000 1.795 102 E HA 0.070 4.420 4.350 0.000 0.000 0.261 102 E C -0.818 175.807 176.600 0.042 0.000 1.238 102 E CA -0.005 56.468 56.400 0.121 0.000 1.001 102 E CB 0.180 30.026 29.700 0.244 0.000 1.065 102 E HN 0.209 nan 8.360 nan 0.000 0.418 103 S N 3.380 119.070 115.700 -0.018 0.000 2.429 103 S HA 0.041 4.511 4.470 0.000 0.000 0.302 103 S C 1.034 175.603 174.600 -0.053 0.000 1.115 103 S CA -0.832 57.341 58.200 -0.045 0.000 1.095 103 S CB 1.032 64.192 63.200 -0.067 0.000 0.987 103 S HN 0.600 nan 8.310 nan 0.000 0.474 104 E N 4.782 124.958 120.200 -0.041 0.000 2.472 104 E HA -0.060 4.291 4.350 0.000 0.000 0.200 104 E C 1.146 177.722 176.600 -0.040 0.000 1.046 104 E CA 0.692 57.061 56.400 -0.051 0.000 0.871 104 E CB -0.372 29.322 29.700 -0.011 0.000 0.806 104 E HN 0.495 nan 8.360 nan 0.000 0.533 105 V N 1.121 121.014 119.914 -0.036 0.000 2.871 105 V HA -0.026 4.094 4.120 0.000 0.000 0.256 105 V C 1.649 177.728 176.094 -0.025 0.000 1.082 105 V CA 0.704 62.992 62.300 -0.021 0.000 1.105 105 V CB -0.418 31.392 31.823 -0.022 0.000 0.713 105 V HN 0.170 nan 8.190 nan 0.000 0.473 106 L N -0.674 120.522 121.223 -0.045 0.000 2.469 106 L HA 0.305 4.645 4.340 0.000 0.000 0.253 106 L C 0.657 177.489 176.870 -0.063 0.000 1.143 106 L CA -0.332 54.479 54.840 -0.048 0.000 0.804 106 L CB 0.262 42.284 42.059 -0.062 0.000 1.214 106 L HN -0.047 nan 8.230 nan 0.000 0.476 107 T N 1.783 116.308 114.554 -0.050 0.000 2.799 107 T HA 0.171 4.521 4.350 0.000 0.000 0.296 107 T C -2.280 172.332 174.700 -0.148 0.000 0.947 107 T CA -0.799 61.270 62.100 -0.051 0.000 1.141 107 T CB 0.503 69.373 68.868 0.003 0.000 0.891 107 T HN 0.277 nan 8.240 nan 0.000 0.533 108 P HA 0.182 nan 4.420 nan 0.000 0.268 108 P C 0.025 177.081 177.300 -0.407 0.000 1.208 108 P CA -0.134 62.641 63.100 -0.543 0.000 0.777 108 P CB 0.534 31.491 31.700 -1.238 0.000 0.875 109 A N 0.858 123.475 122.820 -0.339 0.000 2.192 109 A HA 0.153 4.473 4.320 0.000 0.000 0.208 109 A C 0.356 177.805 177.584 -0.226 0.000 1.220 109 A CA 0.662 52.575 52.037 -0.206 0.000 0.900 109 A CB 0.072 19.003 19.000 -0.115 0.000 0.937 109 A HN 0.464 nan 8.150 nan 0.000 0.487 110 D N -1.899 118.321 120.400 -0.300 0.000 2.575 110 D HA 0.300 4.940 4.640 0.000 0.000 0.250 110 D C -0.582 175.559 176.300 -0.266 0.000 1.279 110 D CA -0.548 53.353 54.000 -0.166 0.000 0.925 110 D CB 0.718 41.490 40.800 -0.047 0.000 1.261 110 D HN 0.296 nan 8.370 nan 0.000 0.567 111 W N 2.035 123.307 121.300 -0.045 0.000 3.077 111 W HA 0.028 4.688 4.660 0.000 0.000 0.245 111 W C 1.689 178.164 176.519 -0.072 0.000 1.316 111 W CA 0.228 57.539 57.345 -0.057 0.000 1.537 111 W CB 0.653 30.091 29.460 -0.036 0.000 1.131 111 W HN 0.322 nan 8.180 nan 0.000 0.695 112 T N -2.901 111.688 114.554 0.058 0.000 2.964 112 T HA 0.102 4.452 4.350 0.000 0.000 0.250 112 T C -0.249 174.242 174.700 -0.348 0.000 0.982 112 T CA 0.279 62.302 62.100 -0.128 0.000 0.959 112 T CB 0.206 68.977 68.868 -0.161 0.000 1.141 112 T HN -0.178 nan 8.240 nan 0.000 0.494 113 H N 1.259 120.359 119.070 0.050 0.000 2.840 113 H HA 0.413 4.969 4.556 0.000 0.000 0.340 113 H C -0.723 174.625 175.328 0.033 0.000 1.004 113 H CA -0.598 55.498 56.048 0.081 0.000 1.288 113 H CB 1.153 30.967 29.762 0.087 0.000 1.607 113 H HN 0.201 nan 8.280 nan 0.000 0.522 114 H N 1.104 120.241 119.070 0.112 0.000 2.309 114 H HA 0.269 4.825 4.556 0.000 0.000 0.341 114 H C 0.907 176.292 175.328 0.095 0.000 1.677 114 H CA -0.096 55.988 56.048 0.059 0.000 1.440 114 H CB 0.866 30.636 29.762 0.013 0.000 1.693 114 H HN 0.422 nan 8.280 nan 0.000 0.608 115 I N 0.338 121.019 120.570 0.185 0.000 2.662 115 I HA 0.051 4.221 4.170 0.000 0.000 0.291 115 I C 0.349 176.492 176.117 0.043 0.000 1.046 115 I CA 0.039 61.415 61.300 0.127 0.000 1.361 115 I CB 0.683 38.688 38.000 0.008 0.000 1.429 115 I HN 0.503 nan 8.210 nan 0.000 0.558 116 E N 4.087 124.344 120.200 0.094 0.000 2.026 116 E HA 0.108 4.458 4.350 0.000 0.000 0.253 116 E C 0.288 176.943 176.600 0.091 0.000 1.056 116 E CA -0.106 56.325 56.400 0.051 0.000 0.927 116 E CB 0.365 30.074 29.700 0.014 0.000 1.172 116 E HN 0.383 nan 8.360 nan 0.000 0.445 117 K N 1.208 121.541 120.400 -0.111 0.000 2.296 117 K HA -0.068 4.252 4.320 0.000 0.000 0.200 117 K C 0.912 177.545 176.600 0.055 0.000 1.048 117 K CA 0.412 56.506 56.287 -0.322 0.000 0.966 117 K CB 0.279 32.304 32.500 -0.792 0.000 0.754 117 K HN 0.283 nan 8.250 nan 0.000 0.466 118 D N 1.806 122.239 120.400 0.054 0.000 2.133 118 D HA -0.165 4.475 4.640 0.000 0.000 0.195 118 D C 1.362 177.710 176.300 0.079 0.000 0.997 118 D CA 1.258 55.304 54.000 0.077 0.000 0.840 118 D CB 0.040 40.858 40.800 0.031 0.000 0.947 118 D HN 0.181 nan 8.370 nan 0.000 0.452 119 K N -0.495 119.932 120.400 0.045 0.000 2.504 119 K HA -0.008 4.312 4.320 0.000 0.000 0.195 119 K C 0.218 176.678 176.600 -0.234 0.000 1.036 119 K CA 0.193 56.404 56.287 -0.125 0.000 0.984 119 K CB 0.112 32.457 32.500 -0.258 0.000 0.788 119 K HN 0.143 nan 8.250 nan 0.000 0.488 120 F N 0.537 120.512 119.950 0.043 0.000 2.483 120 F HA 0.228 4.755 4.527 0.000 0.000 0.329 120 F C 1.364 177.225 175.800 0.102 0.000 1.064 120 F CA -0.837 57.232 58.000 0.115 0.000 0.986 120 F CB 1.226 40.393 39.000 0.278 0.000 1.218 120 F HN -0.373 nan 8.300 nan 0.000 0.484 121 K N 0.579 121.136 120.400 0.262 0.000 2.352 121 K HA 0.213 4.533 4.320 0.000 0.000 0.194 121 K C 0.003 176.678 176.600 0.124 0.000 1.038 121 K CA 0.334 56.707 56.287 0.144 0.000 1.023 121 K CB 0.180 32.724 32.500 0.073 0.000 0.840 121 K HN 0.273 nan 8.250 nan 0.000 0.519 122 V N 5.185 125.203 119.914 0.172 0.000 2.686 122 V HA 0.102 4.222 4.120 0.000 0.000 0.295 122 V C -2.170 173.968 176.094 0.074 0.000 1.055 122 V CA -1.611 60.710 62.300 0.035 0.000 1.050 122 V CB 0.936 32.735 31.823 -0.040 0.000 0.984 122 V HN 0.089 nan 8.190 nan 0.000 0.482 123 P HA 0.245 nan 4.420 nan 0.000 0.276 123 P C -1.017 176.313 177.300 0.050 0.000 1.235 123 P CA -0.053 63.054 63.100 0.011 0.000 0.772 123 P CB 0.439 32.055 31.700 -0.139 0.000 0.871 124 F N 1.949 121.905 119.950 0.010 0.000 2.440 124 F HA 0.463 4.990 4.527 0.000 0.000 0.328 124 F C 0.606 176.430 175.800 0.040 0.000 1.070 124 F CA -0.633 57.374 58.000 0.013 0.000 1.011 124 F CB 1.740 40.730 39.000 -0.017 0.000 1.226 124 F HN 0.064 nan 8.300 nan 0.000 0.491 125 V N 2.392 122.415 119.914 0.182 0.000 2.735 125 V HA 0.737 4.857 4.120 0.000 0.000 0.310 125 V C -1.370 174.772 176.094 0.079 0.000 1.061 125 V CA -0.488 61.870 62.300 0.096 0.000 0.913 125 V CB 1.411 33.252 31.823 0.030 0.000 1.005 125 V HN 0.879 nan 8.190 nan 0.000 0.428 126 C N 3.953 123.278 119.300 0.042 0.000 2.994 126 C HA 0.844 5.304 4.460 0.000 0.000 0.305 126 C C 0.570 175.551 174.990 -0.015 0.000 1.251 126 C CA -0.473 58.562 59.018 0.028 0.000 1.478 126 C CB 1.615 29.380 27.740 0.042 0.000 1.922 126 C HN 1.210 nan 8.230 nan 0.000 0.472 127 G N 0.799 109.588 108.800 -0.018 0.000 2.420 127 G HA2 0.693 4.653 3.960 0.000 0.000 0.284 127 G HA3 0.693 4.653 3.960 0.000 0.000 0.284 127 G C -0.714 174.170 174.900 -0.026 0.000 1.177 127 G CA 0.144 45.229 45.100 -0.025 0.000 0.841 127 G HN 1.347 nan 8.290 nan 0.000 0.527 128 A N 1.278 124.077 122.820 -0.034 0.000 2.549 128 A HA 0.705 5.025 4.320 0.000 0.000 0.297 128 A C 0.253 177.735 177.584 -0.169 0.000 1.061 128 A CA -0.791 51.200 52.037 -0.077 0.000 0.690 128 A CB 1.574 20.543 19.000 -0.051 0.000 1.287 128 A HN 0.733 nan 8.150 nan 0.000 0.402 129 K N 0.085 120.309 120.400 -0.293 0.000 2.374 129 K HA 0.385 4.705 4.320 0.000 0.000 0.202 129 K C -0.526 175.881 176.600 -0.323 0.000 1.040 129 K CA 0.450 56.343 56.287 -0.656 0.000 1.085 129 K CB 0.359 32.340 32.500 -0.864 0.000 0.873 129 K HN 0.709 nan 8.250 nan 0.000 0.539 130 D N -1.296 119.010 120.400 -0.156 0.000 2.671 130 D HA 0.004 4.644 4.640 0.000 0.000 0.273 130 D C 0.343 176.615 176.300 -0.046 0.000 1.264 130 D CA -0.897 53.057 54.000 -0.076 0.000 0.788 130 D CB 0.508 41.271 40.800 -0.063 0.000 1.324 130 D HN -0.140 nan 8.370 nan 0.000 0.424 131 L N 1.417 122.625 121.223 -0.024 0.000 1.978 131 L HA 0.059 4.399 4.340 0.000 0.000 0.218 131 L C 2.221 179.078 176.870 -0.022 0.000 1.075 131 L CA 3.037 57.868 54.840 -0.015 0.000 0.767 131 L CB -1.246 40.809 42.059 -0.007 0.000 0.890 131 L HN 0.793 nan 8.230 nan 0.000 0.434 132 G N -1.348 107.437 108.800 -0.026 0.000 2.587 132 G HA2 -0.398 3.562 3.960 0.000 0.000 0.217 132 G HA3 -0.398 3.562 3.960 0.000 0.000 0.217 132 G C 1.466 176.341 174.900 -0.040 0.000 1.240 132 G CA 0.924 46.007 45.100 -0.029 0.000 0.794 132 G HN 0.553 nan 8.290 nan 0.000 0.580 133 E N 0.348 120.518 120.200 -0.050 0.000 2.108 133 E HA -0.235 4.115 4.350 0.000 0.000 0.203 133 E C 2.796 179.354 176.600 -0.069 0.000 1.022 133 E CA 1.487 57.847 56.400 -0.068 0.000 0.823 133 E CB -0.352 29.304 29.700 -0.073 0.000 0.744 133 E HN 0.377 nan 8.360 nan 0.000 0.456 134 A N 0.759 123.550 122.820 -0.048 0.000 1.865 134 A HA -0.207 4.113 4.320 0.000 0.000 0.217 134 A C 2.243 179.814 177.584 -0.023 0.000 1.191 134 A CA 1.634 53.655 52.037 -0.027 0.000 0.623 134 A CB -0.821 18.175 19.000 -0.007 0.000 0.826 134 A HN 0.329 nan 8.150 nan 0.000 0.444 135 L N -1.250 119.959 121.223 -0.024 0.000 2.017 135 L HA -0.213 4.127 4.340 0.000 0.000 0.208 135 L C 2.919 179.766 176.870 -0.040 0.000 1.073 135 L CA 1.629 56.455 54.840 -0.024 0.000 0.745 135 L CB -0.597 41.448 42.059 -0.024 0.000 0.894 135 L HN 0.389 nan 8.230 nan 0.000 0.432 136 R N -0.418 120.049 120.500 -0.055 0.000 2.091 136 R HA -0.145 4.195 4.340 0.000 0.000 0.238 136 R C 2.470 178.711 176.300 -0.097 0.000 1.136 136 R CA 1.115 57.170 56.100 -0.074 0.000 0.959 136 R CB -0.260 29.986 30.300 -0.090 0.000 0.856 136 R HN 0.325 nan 8.270 nan 0.000 0.437 137 R N 0.573 121.007 120.500 -0.111 0.000 2.075 137 R HA -0.032 4.308 4.340 0.000 0.000 0.232 137 R C 2.289 178.568 176.300 -0.035 0.000 1.126 137 R CA 1.103 57.136 56.100 -0.111 0.000 0.963 137 R CB -0.563 29.677 30.300 -0.099 0.000 0.858 137 R HN 0.305 nan 8.270 nan 0.000 0.435 138 I N 1.380 121.949 120.570 -0.002 0.000 2.142 138 I HA -0.295 3.875 4.170 0.000 0.000 0.240 138 I C 2.161 178.280 176.117 0.004 0.000 1.078 138 I CA 1.555 62.883 61.300 0.048 0.000 1.343 138 I CB -0.450 37.584 38.000 0.057 0.000 1.046 138 I HN 0.170 nan 8.210 nan 0.000 0.405 139 N N 1.103 119.779 118.700 -0.039 0.000 2.348 139 N HA -0.256 4.484 4.740 0.000 0.000 0.185 139 N C 1.638 177.120 175.510 -0.046 0.000 1.019 139 N CA 1.391 54.403 53.050 -0.063 0.000 0.880 139 N CB -0.091 38.362 38.487 -0.057 0.000 0.965 139 N HN 0.321 nan 8.380 nan 0.000 0.437 140 E N -1.616 118.562 120.200 -0.037 0.000 2.481 140 E HA 0.127 4.477 4.350 0.000 0.000 0.195 140 E C 0.480 177.064 176.600 -0.026 0.000 1.047 140 E CA 0.406 56.785 56.400 -0.035 0.000 0.867 140 E CB -0.001 29.664 29.700 -0.058 0.000 0.858 140 E HN 0.530 nan 8.360 nan 0.000 0.513 141 G N 0.243 109.053 108.800 0.017 0.000 2.154 141 G HA2 -0.211 3.749 3.960 0.000 0.000 0.186 141 G HA3 -0.211 3.749 3.960 0.000 0.000 0.186 141 G C 0.156 175.134 174.900 0.130 0.000 1.000 141 G CA -0.168 44.982 45.100 0.084 0.000 0.664 141 G HN 0.374 nan 8.290 nan 0.000 0.513 142 A N 0.308 123.201 122.820 0.122 0.000 2.451 142 A HA 0.785 5.105 4.320 0.000 0.000 0.266 142 A C 1.543 179.257 177.584 0.217 0.000 1.119 142 A CA 1.125 53.253 52.037 0.151 0.000 0.786 142 A CB 0.688 19.748 19.000 0.100 0.000 1.061 142 A HN 1.701 nan 8.150 nan 0.000 0.503 143 A N 3.030 125.953 122.820 0.172 0.000 1.970 143 A HA 0.339 4.659 4.320 0.000 0.000 0.216 143 A C 0.951 178.567 177.584 0.055 0.000 1.170 143 A CA 1.518 53.584 52.037 0.049 0.000 0.645 143 A CB -0.133 18.881 19.000 0.022 0.000 0.816 143 A HN 1.068 nan 8.150 nan 0.000 0.447 144 M N -0.889 118.766 119.600 0.091 0.000 2.550 144 M HA 0.675 5.155 4.480 0.000 0.000 0.292 144 M C -2.209 174.131 176.300 0.067 0.000 1.221 144 M CA -0.547 54.786 55.300 0.055 0.000 0.873 144 M CB 1.932 34.530 32.600 -0.003 0.000 1.727 144 M HN 0.059 nan 8.290 nan 0.000 0.459 145 I N 2.714 123.328 120.570 0.072 0.000 2.686 145 I HA 0.564 4.734 4.170 0.000 0.000 0.295 145 I C -1.136 175.048 176.117 0.111 0.000 1.114 145 I CA -0.944 60.401 61.300 0.074 0.000 1.038 145 I CB 2.662 40.708 38.000 0.077 0.000 1.238 145 I HN 0.828 nan 8.210 nan 0.000 0.420 146 R N 1.561 122.099 120.500 0.062 0.000 2.795 146 R HA 0.623 4.963 4.340 0.000 0.000 0.275 146 R C -0.569 175.768 176.300 0.062 0.000 0.981 146 R CA -0.852 55.303 56.100 0.091 0.000 0.917 146 R CB 1.288 31.547 30.300 -0.067 0.000 1.202 146 R HN 0.606 nan 8.270 nan 0.000 0.469 147 T N -1.007 113.612 114.554 0.109 0.000 2.900 147 T HA 0.152 4.502 4.350 0.000 0.000 0.307 147 T C 0.623 175.401 174.700 0.131 0.000 1.065 147 T CA -0.504 61.687 62.100 0.151 0.000 1.105 147 T CB 1.209 70.191 68.868 0.189 0.000 0.979 147 T HN 0.644 nan 8.240 nan 0.000 0.544 148 K N 1.671 122.213 120.400 0.236 0.000 2.017 148 K HA 0.337 4.657 4.320 0.000 0.000 0.207 148 K C 1.375 178.066 176.600 0.151 0.000 1.035 148 K CA 0.709 57.094 56.287 0.163 0.000 0.947 148 K CB -0.932 31.660 32.500 0.153 0.000 0.749 148 K HN 1.066 nan 8.250 nan 0.000 0.443 149 G N 1.742 110.656 108.800 0.191 0.000 2.939 149 G HA2 -0.232 3.728 3.960 0.000 0.000 0.278 149 G HA3 -0.232 3.728 3.960 0.000 0.000 0.278 149 G C -0.767 174.145 174.900 0.021 0.000 1.487 149 G CA -0.456 44.618 45.100 -0.043 0.000 0.935 149 G HN 0.254 nan 8.290 nan 0.000 0.553 150 E N 0.698 120.890 120.200 -0.012 0.000 1.941 150 E HA 0.525 4.875 4.350 0.000 0.000 0.275 150 E C 0.970 177.577 176.600 0.011 0.000 1.113 150 E CA 0.533 56.940 56.400 0.011 0.000 0.878 150 E CB 0.506 30.209 29.700 0.004 0.000 1.070 150 E HN 1.021 nan 8.360 nan 0.000 0.399 151 A N 1.722 124.553 122.820 0.018 0.000 2.488 151 A HA 0.454 4.774 4.320 0.000 0.000 0.249 151 A C 1.385 178.980 177.584 0.018 0.000 1.083 151 A CA 0.664 52.711 52.037 0.016 0.000 0.768 151 A CB 0.049 19.056 19.000 0.011 0.000 1.017 151 A HN 0.750 nan 8.150 nan 0.000 0.496 152 G N 1.553 110.365 108.800 0.021 0.000 2.199 152 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 152 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 152 G C 1.004 175.915 174.900 0.018 0.000 0.982 152 G CA 1.367 46.481 45.100 0.023 0.000 0.632 152 G HN 1.796 nan 8.290 nan 0.000 0.529 153 T N -1.669 112.893 114.554 0.014 0.000 2.985 153 T HA 0.368 4.718 4.350 0.000 0.000 0.266 153 T C 2.603 177.307 174.700 0.007 0.000 1.076 153 T CA 1.694 63.799 62.100 0.009 0.000 1.135 153 T CB -0.117 68.754 68.868 0.004 0.000 0.890 153 T HN 2.216 nan 8.240 nan 0.000 0.480 154 G N 1.355 110.160 108.800 0.008 0.000 2.143 154 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 154 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 154 G C -0.316 174.582 174.900 -0.002 0.000 0.991 154 G CA 0.173 45.276 45.100 0.005 0.000 0.689 154 G HN 0.704 nan 8.290 nan 0.000 0.522 155 D N 0.029 120.425 120.400 -0.007 0.000 2.425 155 D HA 0.494 5.134 4.640 0.000 0.000 0.240 155 D C 1.748 178.031 176.300 -0.028 0.000 1.080 155 D CA 0.031 54.022 54.000 -0.016 0.000 0.836 155 D CB 1.555 42.346 40.800 -0.016 0.000 1.125 155 D HN 0.378 nan 8.370 nan 0.000 0.525 156 V N 1.976 121.873 119.914 -0.029 0.000 2.594 156 V HA -0.171 3.949 4.120 0.000 0.000 0.253 156 V C 2.034 178.091 176.094 -0.063 0.000 1.069 156 V CA 1.427 63.702 62.300 -0.042 0.000 1.082 156 V CB -1.078 30.726 31.823 -0.033 0.000 0.680 156 V HN 0.471 nan 8.190 nan 0.000 0.469 157 S N 0.636 116.304 115.700 -0.053 0.000 2.406 157 S HA -0.333 4.137 4.470 0.000 0.000 0.242 157 S C 1.858 176.396 174.600 -0.104 0.000 1.079 157 S CA 2.188 60.353 58.200 -0.059 0.000 1.133 157 S CB -0.530 62.645 63.200 -0.042 0.000 1.005 157 S HN 0.732 nan 8.310 nan 0.000 0.443 158 E N 1.397 121.510 120.200 -0.145 0.000 2.005 158 E HA 0.018 4.368 4.350 0.000 0.000 0.191 158 E C 2.658 178.970 176.600 -0.481 0.000 0.987 158 E CA 1.067 57.288 56.400 -0.299 0.000 0.814 158 E CB -0.949 28.595 29.700 -0.260 0.000 0.772 158 E HN 0.448 nan 8.360 nan 0.000 0.453 159 A N 1.683 124.310 122.820 -0.321 0.000 1.909 159 A HA -0.275 4.045 4.320 0.000 0.000 0.221 159 A C 2.552 180.047 177.584 -0.148 0.000 1.223 159 A CA 3.207 55.117 52.037 -0.212 0.000 0.658 159 A CB -1.423 17.532 19.000 -0.075 0.000 0.831 159 A HN 0.241 nan 8.150 nan 0.000 0.462 160 V N 0.368 120.217 119.914 -0.109 0.000 2.233 160 V HA -0.343 3.777 4.120 0.000 0.000 0.247 160 V C 2.359 178.429 176.094 -0.039 0.000 1.050 160 V CA 3.176 65.442 62.300 -0.057 0.000 1.010 160 V CB -1.037 30.759 31.823 -0.046 0.000 0.637 160 V HN 0.756 nan 8.190 nan 0.000 0.444 161 K N -0.892 119.468 120.400 -0.067 0.000 2.107 161 K HA -0.348 3.972 4.320 0.000 0.000 0.211 161 K C 2.120 178.780 176.600 0.101 0.000 1.049 161 K CA 2.609 58.892 56.287 -0.007 0.000 0.927 161 K CB -0.613 31.872 32.500 -0.026 0.000 0.714 161 K HN 0.751 nan 8.250 nan 0.000 0.452 162 H N 0.571 119.645 119.070 0.006 0.000 2.253 162 H HA -0.149 4.407 4.556 0.000 0.000 0.296 162 H C 2.204 177.537 175.328 0.008 0.000 1.067 162 H CA 1.646 57.699 56.048 0.008 0.000 1.245 162 H CB -0.786 28.982 29.762 0.011 0.000 1.364 162 H HN 0.298 nan 8.280 nan 0.000 0.494 163 I N 0.970 121.631 120.570 0.153 0.000 2.236 163 I HA -0.315 3.855 4.170 0.000 0.000 0.249 163 I C 2.501 178.648 176.117 0.050 0.000 1.102 163 I CA 1.376 62.721 61.300 0.076 0.000 1.365 163 I CB -0.095 37.928 38.000 0.039 0.000 1.051 163 I HN 0.109 nan 8.210 nan 0.000 0.420 164 R N -0.218 120.309 120.500 0.046 0.000 2.080 164 R HA -0.236 4.104 4.340 0.000 0.000 0.236 164 R C 2.484 178.806 176.300 0.038 0.000 1.137 164 R CA 1.953 58.072 56.100 0.033 0.000 0.943 164 R CB -0.587 29.729 30.300 0.027 0.000 0.846 164 R HN 0.302 nan 8.270 nan 0.000 0.431 165 R N 1.117 121.650 120.500 0.054 0.000 2.080 165 R HA -0.103 4.237 4.340 0.000 0.000 0.236 165 R C 2.247 178.564 176.300 0.029 0.000 1.137 165 R CA 1.522 57.648 56.100 0.043 0.000 0.943 165 R CB -0.556 29.776 30.300 0.052 0.000 0.846 165 R HN 0.197 nan 8.270 nan 0.000 0.431 166 I N -0.247 120.343 120.570 0.033 0.000 2.151 166 I HA -0.341 3.829 4.170 0.000 0.000 0.243 166 I C 2.020 178.150 176.117 0.021 0.000 1.080 166 I CA 2.003 63.317 61.300 0.022 0.000 1.339 166 I CB -0.529 37.488 38.000 0.028 0.000 1.039 166 I HN 0.317 nan 8.210 nan 0.000 0.409 167 T N -0.186 114.383 114.554 0.024 0.000 2.746 167 T HA -0.216 4.134 4.350 0.000 0.000 0.267 167 T C 1.853 176.563 174.700 0.017 0.000 1.039 167 T CA 1.379 63.490 62.100 0.019 0.000 1.142 167 T CB -0.215 68.663 68.868 0.017 0.000 0.866 167 T HN 0.403 nan 8.240 nan 0.000 0.444 168 E N 0.888 121.099 120.200 0.018 0.000 2.051 168 E HA -0.181 4.169 4.350 0.000 0.000 0.192 168 E C 2.113 178.721 176.600 0.013 0.000 0.991 168 E CA 1.246 57.655 56.400 0.015 0.000 0.799 168 E CB -0.014 29.696 29.700 0.017 0.000 0.748 168 E HN 0.565 nan 8.360 nan 0.000 0.449 169 E N 0.440 120.647 120.200 0.013 0.000 2.017 169 E HA -0.167 4.183 4.350 0.000 0.000 0.193 169 E C 2.326 178.931 176.600 0.008 0.000 0.997 169 E CA 1.111 57.517 56.400 0.009 0.000 0.804 169 E CB -0.135 29.568 29.700 0.006 0.000 0.757 169 E HN 0.264 nan 8.360 nan 0.000 0.448 170 I N 1.224 121.800 120.570 0.010 0.000 2.113 170 I HA -0.426 3.744 4.170 0.000 0.000 0.242 170 I C 2.573 178.696 176.117 0.010 0.000 1.057 170 I CA 1.688 62.995 61.300 0.011 0.000 1.314 170 I CB -0.267 37.742 38.000 0.015 0.000 1.022 170 I HN 0.104 nan 8.210 nan 0.000 0.408 171 K N 0.885 121.291 120.400 0.011 0.000 1.973 171 K HA -0.188 4.132 4.320 0.000 0.000 0.210 171 K C 2.193 178.798 176.600 0.009 0.000 1.045 171 K CA 1.612 57.905 56.287 0.010 0.000 0.937 171 K CB -0.330 32.177 32.500 0.011 0.000 0.721 171 K HN 0.262 nan 8.250 nan 0.000 0.438 172 A N 1.171 123.995 122.820 0.008 0.000 1.870 172 A HA -0.310 4.010 4.320 0.000 0.000 0.219 172 A C 2.554 180.141 177.584 0.005 0.000 1.224 172 A CA 2.246 54.287 52.037 0.007 0.000 0.650 172 A CB -1.538 17.466 19.000 0.007 0.000 0.836 172 A HN 0.668 nan 8.150 nan 0.000 0.454 173 C N -1.261 118.041 119.300 0.005 0.000 2.401 173 C HA -0.166 4.294 4.460 0.000 0.000 0.276 173 C C 2.845 177.837 174.990 0.004 0.000 1.233 173 C CA 1.352 60.372 59.018 0.003 0.000 1.753 173 C CB -1.533 26.209 27.740 0.002 0.000 2.029 173 C HN 0.795 nan 8.230 nan 0.000 0.478 174 Q N 0.437 120.240 119.800 0.005 0.000 1.967 174 Q HA -0.246 4.094 4.340 0.000 0.000 0.210 174 Q C 1.134 177.137 176.000 0.006 0.000 1.005 174 Q CA 1.680 57.487 55.803 0.006 0.000 0.862 174 Q CB -0.234 28.509 28.738 0.008 0.000 0.939 174 Q HN 0.691 nan 8.270 nan 0.000 0.417 175 Q N 1.442 121.246 119.800 0.006 0.000 3.141 175 Q HA 0.180 4.520 4.340 0.000 0.000 0.304 175 Q C -0.368 175.634 176.000 0.004 0.000 1.305 175 Q CA -0.116 55.690 55.803 0.005 0.000 0.929 175 Q CB -0.512 28.230 28.738 0.006 0.000 1.701 175 Q HN 0.312 nan 8.270 nan 0.000 0.483 176 L N -3.732 117.493 121.223 0.004 0.000 2.303 176 L HA 0.543 4.883 4.340 0.000 0.000 0.256 176 L C -0.039 176.832 176.870 0.002 0.000 1.034 176 L CA -1.077 53.765 54.840 0.003 0.000 0.832 176 L CB 1.874 43.934 42.059 0.002 0.000 1.403 176 L HN -0.132 nan 8.230 nan 0.000 0.419 177 K N 0.175 120.576 120.400 0.002 0.000 2.157 177 K HA 0.132 4.452 4.320 0.000 0.000 0.207 177 K C 0.727 177.328 176.600 0.001 0.000 1.030 177 K CA 0.751 57.039 56.287 0.002 0.000 0.965 177 K CB 0.314 32.815 32.500 0.002 0.000 0.877 177 K HN 0.708 nan 8.250 nan 0.000 0.460 178 S N 0.484 116.184 115.700 0.000 0.000 2.565 178 S HA 0.100 4.570 4.470 0.000 0.000 0.290 178 S C 0.773 175.372 174.600 -0.001 0.000 1.150 178 S CA -0.501 57.699 58.200 -0.000 0.000 1.058 178 S CB 1.710 64.910 63.200 -0.000 0.000 1.032 178 S HN 0.237 nan 8.310 nan 0.000 0.510 179 E N 1.959 122.158 120.200 -0.001 0.000 2.171 179 E HA -0.207 4.143 4.350 0.000 0.000 0.197 179 E C 0.666 177.264 176.600 -0.003 0.000 0.997 179 E CA 1.712 58.110 56.400 -0.002 0.000 0.810 179 E CB -0.004 29.694 29.700 -0.002 0.000 0.738 179 E HN 0.802 nan 8.360 nan 0.000 0.467 180 D N -0.092 120.307 120.400 -0.002 0.000 2.137 180 D HA -0.117 4.523 4.640 0.000 0.000 0.202 180 D C 1.487 177.786 176.300 -0.002 0.000 0.970 180 D CA 0.785 54.784 54.000 -0.002 0.000 0.837 180 D CB 0.032 40.831 40.800 -0.002 0.000 0.981 180 D HN 0.054 nan 8.370 nan 0.000 0.475 181 D N -0.051 120.348 120.400 -0.002 0.000 2.133 181 D HA -0.171 4.469 4.640 0.000 0.000 0.192 181 D C 2.080 178.379 176.300 -0.002 0.000 1.001 181 D CA 0.848 54.847 54.000 -0.001 0.000 0.844 181 D CB -0.202 40.597 40.800 -0.001 0.000 0.944 181 D HN 0.292 nan 8.370 nan 0.000 0.447 182 I N 0.819 121.388 120.570 -0.003 0.000 2.163 182 I HA -0.251 3.919 4.170 0.000 0.000 0.240 182 I C 2.549 178.663 176.117 -0.005 0.000 1.081 182 I CA 1.009 62.307 61.300 -0.004 0.000 1.353 182 I CB -0.383 37.615 38.000 -0.004 0.000 1.054 182 I HN -0.072 nan 8.210 nan 0.000 0.407 183 A N 1.020 123.837 122.820 -0.005 0.000 1.909 183 A HA -0.359 3.961 4.320 0.000 0.000 0.221 183 A C 2.317 179.897 177.584 -0.006 0.000 1.223 183 A CA 2.441 54.474 52.037 -0.006 0.000 0.658 183 A CB -0.829 18.168 19.000 -0.005 0.000 0.831 183 A HN 0.365 nan 8.150 nan 0.000 0.462 184 K N -0.997 119.400 120.400 -0.004 0.000 1.987 184 K HA -0.156 4.164 4.320 0.000 0.000 0.216 184 K C 1.933 178.530 176.600 -0.005 0.000 1.051 184 K CA 1.861 58.146 56.287 -0.004 0.000 0.942 184 K CB -0.610 31.888 32.500 -0.003 0.000 0.722 184 K HN 0.349 nan 8.250 nan 0.000 0.444 185 V N 1.256 121.167 119.914 -0.005 0.000 2.392 185 V HA -0.288 3.832 4.120 0.000 0.000 0.249 185 V C 2.348 178.437 176.094 -0.008 0.000 1.059 185 V CA 1.999 64.295 62.300 -0.005 0.000 1.051 185 V CB -0.850 30.970 31.823 -0.005 0.000 0.658 185 V HN 0.405 nan 8.190 nan 0.000 0.455 186 A N 0.361 123.176 122.820 -0.009 0.000 1.858 186 A HA -0.246 4.074 4.320 0.000 0.000 0.216 186 A C 2.193 179.770 177.584 -0.011 0.000 1.190 186 A CA 1.928 53.958 52.037 -0.011 0.000 0.617 186 A CB -0.481 18.511 19.000 -0.012 0.000 0.827 186 A HN 0.656 nan 8.150 nan 0.000 0.443 187 E N -0.255 119.940 120.200 -0.009 0.000 2.051 187 E HA -0.225 4.125 4.350 0.000 0.000 0.192 187 E C 1.985 178.581 176.600 -0.007 0.000 0.991 187 E CA 1.298 57.694 56.400 -0.007 0.000 0.799 187 E CB -0.255 29.442 29.700 -0.005 0.000 0.748 187 E HN 0.751 nan 8.360 nan 0.000 0.449 188 E N 1.030 121.226 120.200 -0.006 0.000 2.021 188 E HA -0.208 4.142 4.350 0.000 0.000 0.200 188 E C 2.060 178.655 176.600 -0.008 0.000 1.015 188 E CA 1.943 58.340 56.400 -0.006 0.000 0.824 188 E CB -0.165 29.532 29.700 -0.005 0.000 0.762 188 E HN 0.336 nan 8.360 nan 0.000 0.454 189 M N 0.167 119.761 119.600 -0.010 0.000 2.696 189 M HA 0.175 4.655 4.480 0.000 0.000 0.220 189 M C -0.685 175.605 176.300 -0.016 0.000 1.133 189 M CA 0.442 55.734 55.300 -0.014 0.000 1.016 189 M CB -0.210 32.380 32.600 -0.016 0.000 1.740 189 M HN -0.101 nan 8.290 nan 0.000 0.502 190 R N -0.792 119.700 120.500 -0.013 0.000 3.127 190 R HA -0.082 4.258 4.340 0.000 0.000 0.247 190 R C -1.418 174.872 176.300 -0.017 0.000 0.896 190 R CA 0.315 56.408 56.100 -0.012 0.000 0.624 190 R CB -2.603 27.692 30.300 -0.009 0.000 1.154 190 R HN 0.410 nan 8.270 nan 0.000 0.474 191 V N -0.064 119.839 119.914 -0.019 0.000 3.048 191 V HA 0.431 4.551 4.120 0.000 0.000 0.303 191 V C -2.186 173.893 176.094 -0.024 0.000 1.214 191 V CA -2.223 60.062 62.300 -0.025 0.000 0.984 191 V CB 2.665 34.471 31.823 -0.028 0.000 1.054 191 V HN 0.033 nan 8.190 nan 0.000 0.430 192 P HA 0.033 nan 4.420 nan 0.000 0.262 192 P C 1.070 178.353 177.300 -0.029 0.000 1.182 192 P CA 0.160 63.242 63.100 -0.031 0.000 0.761 192 P CB 0.529 32.204 31.700 -0.041 0.000 0.795 193 V N 1.639 121.539 119.914 -0.023 0.000 2.546 193 V HA -0.282 3.838 4.120 0.000 0.000 0.254 193 V C 1.895 177.976 176.094 -0.022 0.000 1.076 193 V CA 2.245 64.533 62.300 -0.019 0.000 1.087 193 V CB -1.951 29.863 31.823 -0.015 0.000 0.674 193 V HN 0.604 nan 8.190 nan 0.000 0.470 194 S N 0.730 116.412 115.700 -0.029 0.000 2.368 194 S HA -0.119 4.351 4.470 0.000 0.000 0.225 194 S C 1.946 176.523 174.600 -0.038 0.000 1.030 194 S CA 1.720 59.900 58.200 -0.033 0.000 0.999 194 S CB -0.726 62.449 63.200 -0.042 0.000 0.844 194 S HN 0.581 nan 8.310 nan 0.000 0.459 195 L N 0.842 122.038 121.223 -0.046 0.000 1.948 195 L HA -0.008 4.332 4.340 0.000 0.000 0.212 195 L C 2.727 179.582 176.870 -0.025 0.000 1.074 195 L CA 1.608 56.421 54.840 -0.045 0.000 0.753 195 L CB -0.679 41.348 42.059 -0.052 0.000 0.888 195 L HN 0.318 nan 8.230 nan 0.000 0.432 196 L N 0.010 121.221 121.223 -0.021 0.000 2.085 196 L HA -0.370 3.970 4.340 0.000 0.000 0.218 196 L C 2.742 179.607 176.870 -0.008 0.000 1.080 196 L CA 1.762 56.595 54.840 -0.012 0.000 0.776 196 L CB -0.270 41.782 42.059 -0.012 0.000 0.891 196 L HN 0.256 nan 8.230 nan 0.000 0.437 197 K N -0.611 119.782 120.400 -0.011 0.000 2.057 197 K HA -0.203 4.117 4.320 0.000 0.000 0.207 197 K C 1.661 178.259 176.600 -0.004 0.000 1.049 197 K CA 1.829 58.112 56.287 -0.008 0.000 0.931 197 K CB -0.092 32.402 32.500 -0.011 0.000 0.714 197 K HN 0.440 nan 8.250 nan 0.000 0.440 198 D N 0.132 120.527 120.400 -0.007 0.000 2.219 198 D HA -0.112 4.528 4.640 0.000 0.000 0.205 198 D C 1.876 178.182 176.300 0.010 0.000 0.970 198 D CA 0.650 54.650 54.000 0.000 0.000 0.851 198 D CB -0.004 40.793 40.800 -0.005 0.000 0.943 198 D HN 0.007 nan 8.370 nan 0.000 0.488 199 V N 1.146 121.065 119.914 0.008 0.000 2.244 199 V HA -0.202 3.918 4.120 0.000 0.000 0.244 199 V C 2.686 178.789 176.094 0.014 0.000 1.042 199 V CA 1.116 63.425 62.300 0.015 0.000 1.006 199 V CB -0.565 31.265 31.823 0.011 0.000 0.641 199 V HN 0.163 nan 8.190 nan 0.000 0.446 200 L N 0.065 121.293 121.223 0.009 0.000 2.042 200 L HA -0.251 4.089 4.340 0.000 0.000 0.210 200 L C 2.602 179.478 176.870 0.010 0.000 1.076 200 L CA 2.280 57.125 54.840 0.009 0.000 0.749 200 L CB -0.730 41.332 42.059 0.005 0.000 0.893 200 L HN 0.467 nan 8.230 nan 0.000 0.432 201 E N 0.699 120.905 120.200 0.009 0.000 2.204 201 E HA -0.214 4.136 4.350 0.000 0.000 0.195 201 E C 1.761 178.371 176.600 0.016 0.000 0.990 201 E CA 1.169 57.576 56.400 0.011 0.000 0.821 201 E CB 0.224 29.929 29.700 0.009 0.000 0.750 201 E HN 0.437 nan 8.360 nan 0.000 0.477 202 K N -1.443 118.969 120.400 0.019 0.000 2.360 202 K HA 0.187 4.507 4.320 0.000 0.000 0.196 202 K C 0.914 177.529 176.600 0.025 0.000 1.049 202 K CA 0.459 56.760 56.287 0.024 0.000 1.049 202 K CB 1.095 33.614 32.500 0.031 0.000 0.881 202 K HN 0.202 nan 8.250 nan 0.000 0.542 203 G N 2.676 111.489 108.800 0.021 0.000 2.168 203 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 203 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 203 G C -0.267 174.648 174.900 0.025 0.000 0.997 203 G CA 1.347 46.459 45.100 0.021 0.000 0.708 203 G HN 0.410 nan 8.290 nan 0.000 0.520 204 K N -1.359 119.059 120.400 0.030 0.000 2.610 204 K HA 0.667 4.987 4.320 0.000 0.000 0.278 204 K C 0.007 176.634 176.600 0.045 0.000 0.964 204 K CA -1.378 54.932 56.287 0.037 0.000 0.859 204 K CB 0.802 33.326 32.500 0.041 0.000 1.434 204 K HN 0.166 nan 8.250 nan 0.000 0.410 205 L N 1.485 122.739 121.223 0.052 0.000 2.492 205 L HA 0.154 4.494 4.340 0.000 0.000 0.280 205 L C -1.474 175.447 176.870 0.086 0.000 1.240 205 L CA -1.529 53.350 54.840 0.065 0.000 0.831 205 L CB -0.002 42.101 42.059 0.073 0.000 1.100 205 L HN 0.649 nan 8.230 nan 0.000 0.505 206 P HA -0.040 nan 4.420 nan 0.000 0.237 206 P C -0.125 177.283 177.300 0.181 0.000 1.178 206 P CA 0.471 63.663 63.100 0.154 0.000 0.766 206 P CB 0.034 31.853 31.700 0.198 0.000 0.876 207 V N -4.727 115.283 119.914 0.160 0.000 3.103 207 V HA 0.511 4.631 4.120 0.000 0.000 0.318 207 V C 0.049 176.217 176.094 0.123 0.000 1.114 207 V CA -1.448 60.934 62.300 0.137 0.000 1.020 207 V CB 1.662 33.574 31.823 0.149 0.000 1.085 207 V HN -0.330 nan 8.190 nan 0.000 0.446 208 V N 1.873 121.861 119.914 0.124 0.000 2.637 208 V HA 0.313 4.433 4.120 0.000 0.000 0.296 208 V C 0.207 176.438 176.094 0.228 0.000 1.046 208 V CA -0.041 62.371 62.300 0.188 0.000 1.066 208 V CB 0.441 32.393 31.823 0.215 0.000 0.968 208 V HN 0.962 nan 8.190 nan 0.000 0.483 209 N N 3.075 121.938 118.700 0.273 0.000 2.564 209 N HA 0.418 5.158 4.740 0.000 0.000 0.248 209 N C -1.102 174.627 175.510 0.366 0.000 0.986 209 N CA -0.400 52.805 53.050 0.258 0.000 0.921 209 N CB 0.489 39.061 38.487 0.142 0.000 1.136 209 N HN 0.422 nan 8.380 nan 0.000 0.509 210 F N 1.070 121.084 119.950 0.108 0.000 2.380 210 F HA 0.662 5.189 4.527 0.000 0.000 0.319 210 F C 1.022 176.908 175.800 0.143 0.000 1.113 210 F CA -1.200 56.886 58.000 0.143 0.000 1.056 210 F CB 0.863 40.043 39.000 0.301 0.000 1.289 210 F HN 0.368 nan 8.300 nan 0.000 0.515 211 A N 0.764 123.744 122.820 0.265 0.000 2.317 211 A HA 0.873 5.193 4.320 0.000 0.000 0.327 211 A C -0.970 176.773 177.584 0.264 0.000 1.178 211 A CA -0.123 52.019 52.037 0.174 0.000 0.817 211 A CB 0.546 19.572 19.000 0.044 0.000 1.189 211 A HN 1.001 nan 8.150 nan 0.000 0.489 212 A N 0.886 123.803 122.820 0.161 0.000 2.572 212 A HA 0.877 5.197 4.320 0.000 0.000 0.295 212 A C 0.157 177.773 177.584 0.052 0.000 1.072 212 A CA -0.046 52.063 52.037 0.121 0.000 0.691 212 A CB 0.977 19.943 19.000 -0.057 0.000 1.291 212 A HN 2.803 nan 8.150 nan 0.000 0.404 213 G N -0.408 108.420 108.800 0.046 0.000 3.313 213 G HA2 0.496 4.456 3.960 0.000 0.000 0.563 213 G HA3 0.496 4.456 3.960 0.000 0.000 0.563 213 G C 1.281 176.187 174.900 0.009 0.000 1.037 213 G CA 0.983 46.096 45.100 0.021 0.000 0.848 213 G HN 2.975 nan 8.290 nan 0.000 0.416 214 G N -0.863 107.945 108.800 0.013 0.000 2.148 214 G HA2 0.081 4.041 3.960 0.000 0.000 0.203 214 G HA3 0.081 4.041 3.960 0.000 0.000 0.203 214 G C 0.347 175.249 174.900 0.002 0.000 0.993 214 G CA 0.307 45.407 45.100 -0.000 0.000 0.661 214 G HN 1.891 nan 8.290 nan 0.000 0.518 215 V N 0.932 120.856 119.914 0.017 0.000 2.368 215 V HA 0.660 4.780 4.120 0.000 0.000 0.266 215 V C 1.049 177.150 176.094 0.011 0.000 1.045 215 V CA 0.759 63.067 62.300 0.013 0.000 0.899 215 V CB 1.004 32.843 31.823 0.025 0.000 1.006 215 V HN 0.899 nan 8.190 nan 0.000 0.470 216 A N 3.992 126.812 122.820 0.001 0.000 2.312 216 A HA 0.396 4.716 4.320 0.000 0.000 0.215 216 A C 0.947 178.525 177.584 -0.011 0.000 1.256 216 A CA 0.668 52.703 52.037 -0.003 0.000 0.966 216 A CB 0.506 19.505 19.000 -0.002 0.000 1.053 216 A HN 0.745 nan 8.150 nan 0.000 0.510 217 T N -4.132 110.416 114.554 -0.010 0.000 2.893 217 T HA 0.545 4.895 4.350 0.000 0.000 0.291 217 T C -2.464 172.231 174.700 -0.009 0.000 1.028 217 T CA -1.723 60.370 62.100 -0.011 0.000 0.995 217 T CB 2.115 70.978 68.868 -0.008 0.000 1.051 217 T HN -0.147 nan 8.240 nan 0.000 0.470 218 P HA -0.167 nan 4.420 nan 0.000 0.216 218 P C 1.754 179.059 177.300 0.008 0.000 1.154 218 P CA 2.055 65.156 63.100 0.000 0.000 0.865 218 P CB -0.252 31.450 31.700 0.004 0.000 0.789 219 A N -0.295 122.529 122.820 0.007 0.000 1.917 219 A HA -0.281 4.040 4.320 0.000 0.000 0.219 219 A C 2.024 179.610 177.584 0.003 0.000 1.182 219 A CA 2.432 54.475 52.037 0.010 0.000 0.633 219 A CB -1.483 17.520 19.000 0.005 0.000 0.819 219 A HN 0.132 nan 8.150 nan 0.000 0.448 220 D N -0.140 120.257 120.400 -0.005 0.000 2.084 220 D HA -0.025 4.615 4.640 0.000 0.000 0.196 220 D C 2.362 178.648 176.300 -0.023 0.000 0.985 220 D CA 1.621 55.613 54.000 -0.013 0.000 0.826 220 D CB -0.743 40.049 40.800 -0.013 0.000 0.978 220 D HN 0.399 nan 8.370 nan 0.000 0.456 221 A N 1.382 124.189 122.820 -0.022 0.000 1.881 221 A HA -0.240 4.080 4.320 0.000 0.000 0.219 221 A C 2.356 179.906 177.584 -0.057 0.000 1.215 221 A CA 3.250 55.263 52.037 -0.040 0.000 0.648 221 A CB -1.130 17.853 19.000 -0.028 0.000 0.832 221 A HN 0.272 nan 8.150 nan 0.000 0.455 222 A N -0.768 122.049 122.820 -0.005 0.000 1.908 222 A HA -0.080 4.240 4.320 0.000 0.000 0.218 222 A C 2.154 179.721 177.584 -0.029 0.000 1.181 222 A CA 1.911 53.969 52.037 0.036 0.000 0.627 222 A CB -0.725 18.340 19.000 0.108 0.000 0.818 222 A HN 1.009 nan 8.150 nan 0.000 0.445 223 L N -0.399 120.810 121.223 -0.023 0.000 2.081 223 L HA -0.146 4.194 4.340 0.000 0.000 0.212 223 L C 2.106 178.926 176.870 -0.083 0.000 1.080 223 L CA 1.790 56.609 54.840 -0.036 0.000 0.754 223 L CB -0.373 41.673 42.059 -0.023 0.000 0.893 223 L HN 0.409 nan 8.230 nan 0.000 0.433 224 L N -1.614 119.542 121.223 -0.111 0.000 2.270 224 L HA -0.089 4.251 4.340 0.000 0.000 0.210 224 L C 2.301 179.033 176.870 -0.230 0.000 1.104 224 L CA 0.345 55.105 54.840 -0.133 0.000 0.804 224 L CB -0.333 41.664 42.059 -0.103 0.000 0.937 224 L HN 0.323 nan 8.230 nan 0.000 0.450 225 M N -0.854 118.516 119.600 -0.383 0.000 2.134 225 M HA -0.124 4.356 4.480 0.000 0.000 0.262 225 M C 2.166 178.079 176.300 -0.645 0.000 1.076 225 M CA 1.415 56.287 55.300 -0.712 0.000 1.143 225 M CB -1.163 30.591 32.600 -1.411 0.000 1.346 225 M HN 0.243 nan 8.290 nan 0.000 0.421 226 Q N 0.378 119.904 119.800 -0.457 0.000 2.217 226 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 226 Q C 2.043 177.983 176.000 -0.100 0.000 0.988 226 Q CA 1.242 56.971 55.803 -0.123 0.000 0.878 226 Q CB -0.396 28.352 28.738 0.018 0.000 0.909 226 Q HN 0.518 nan 8.270 nan 0.000 0.424 227 L N -1.444 119.702 121.223 -0.128 0.000 2.492 227 L HA 0.003 4.343 4.340 0.000 0.000 0.223 227 L C 1.329 178.153 176.870 -0.077 0.000 1.132 227 L CA 0.766 55.559 54.840 -0.078 0.000 0.850 227 L CB 0.152 42.173 42.059 -0.064 0.000 0.966 227 L HN 0.496 nan 8.230 nan 0.000 0.454 228 G N -1.860 106.865 108.800 -0.125 0.000 2.421 228 G HA2 -0.199 3.761 3.960 0.000 0.000 0.188 228 G HA3 -0.199 3.761 3.960 0.000 0.000 0.188 228 G C 0.335 175.169 174.900 -0.110 0.000 1.001 228 G CA -0.180 44.865 45.100 -0.091 0.000 0.693 228 G HN 0.202 nan 8.290 nan 0.000 0.479 229 C N 1.824 121.036 119.300 -0.147 0.000 2.727 229 C HA 0.414 4.874 4.460 0.000 0.000 0.401 229 C C 1.297 176.150 174.990 -0.229 0.000 1.294 229 C CA 0.511 59.441 59.018 -0.148 0.000 2.134 229 C CB 0.629 28.274 27.740 -0.160 0.000 2.724 229 C HN 0.461 nan 8.230 nan 0.000 0.677 230 D N 0.091 120.354 120.400 -0.229 0.000 2.349 230 D HA 0.325 4.965 4.640 0.000 0.000 0.214 230 D C 0.758 176.648 176.300 -0.683 0.000 1.063 230 D CA 0.778 54.631 54.000 -0.245 0.000 0.847 230 D CB 0.421 41.240 40.800 0.032 0.000 0.933 230 D HN 0.901 nan 8.370 nan 0.000 0.513 231 G N -0.812 107.338 108.800 -1.084 0.000 2.321 231 G HA2 0.309 4.269 3.960 0.000 0.000 0.298 231 G HA3 0.309 4.269 3.960 0.000 0.000 0.298 231 G C -1.926 172.271 174.900 -1.172 0.000 1.385 231 G CA -0.688 43.416 45.100 -1.661 0.000 0.856 231 G HN -0.065 nan 8.290 nan 0.000 0.584 232 V N 0.279 119.829 119.914 -0.607 0.000 2.577 232 V HA 0.592 4.712 4.120 0.000 0.000 0.303 232 V C -1.048 175.056 176.094 0.016 0.000 1.042 232 V CA -0.636 61.583 62.300 -0.134 0.000 0.872 232 V CB 1.625 33.373 31.823 -0.124 0.000 0.998 232 V HN 0.610 nan 8.190 nan 0.000 0.423 233 F N 3.954 123.990 119.950 0.143 0.000 2.404 233 F HA 0.559 5.086 4.527 0.000 0.000 0.358 233 F C 0.322 176.154 175.800 0.053 0.000 1.120 233 F CA -0.251 57.813 58.000 0.107 0.000 1.144 233 F CB 1.533 40.589 39.000 0.094 0.000 1.133 233 F HN 0.178 nan 8.300 nan 0.000 0.495 234 V N 2.645 122.661 119.914 0.171 0.000 2.850 234 V HA 0.888 5.008 4.120 0.000 0.000 0.315 234 V C 0.346 176.535 176.094 0.159 0.000 1.064 234 V CA -0.619 61.757 62.300 0.127 0.000 0.979 234 V CB 1.774 33.630 31.823 0.055 0.000 1.039 234 V HN 0.850 nan 8.190 nan 0.000 0.452 235 G N 0.408 109.288 108.800 0.133 0.000 2.680 235 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 235 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 235 G C -0.432 174.542 174.900 0.124 0.000 1.355 235 G CA -0.523 44.661 45.100 0.140 0.000 0.903 235 G HN 0.715 nan 8.290 nan 0.000 0.474 236 S N -1.486 114.316 115.700 0.171 0.000 2.806 236 S HA 0.158 4.628 4.470 0.000 0.000 0.334 236 S C 1.282 175.936 174.600 0.088 0.000 1.226 236 S CA 0.817 59.112 58.200 0.159 0.000 1.017 236 S CB -0.016 63.283 63.200 0.164 0.000 0.712 236 S HN 1.507 nan 8.310 nan 0.000 0.491 237 G N 4.881 113.718 108.800 0.062 0.000 4.198 237 G HA2 0.346 4.306 3.960 0.000 0.000 0.282 237 G HA3 0.346 4.306 3.960 0.000 0.000 0.282 237 G C 0.898 175.806 174.900 0.014 0.000 1.262 237 G CA -0.460 44.677 45.100 0.062 0.000 1.473 237 G HN 0.782 nan 8.290 nan 0.000 0.624 238 I N -0.231 120.328 120.570 -0.018 0.000 2.127 238 I HA -0.184 3.986 4.170 0.000 0.000 0.241 238 I C 1.982 177.946 176.117 -0.254 0.000 1.075 238 I CA 1.386 62.577 61.300 -0.183 0.000 1.334 238 I CB -0.013 37.793 38.000 -0.322 0.000 1.040 238 I HN 0.323 nan 8.210 nan 0.000 0.405 239 F N 0.436 120.392 119.950 0.009 0.000 2.558 239 F HA -0.011 4.516 4.527 0.000 0.000 0.298 239 F C 1.894 177.698 175.800 0.007 0.000 1.119 239 F CA 0.813 58.818 58.000 0.007 0.000 1.451 239 F CB -0.258 38.746 39.000 0.007 0.000 1.091 239 F HN -0.144 nan 8.300 nan 0.000 0.563 240 K N 0.521 121.006 120.400 0.142 0.000 2.551 240 K HA 0.086 4.406 4.320 0.000 0.000 0.204 240 K C 0.777 177.401 176.600 0.040 0.000 1.033 240 K CA 0.088 56.425 56.287 0.083 0.000 1.187 240 K CB -0.117 32.423 32.500 0.067 0.000 0.900 240 K HN 0.229 nan 8.250 nan 0.000 0.499 241 S N -1.712 113.997 115.700 0.016 0.000 2.767 241 S HA 0.208 4.678 4.470 0.000 0.000 0.300 241 S C 1.169 175.767 174.600 -0.003 0.000 1.123 241 S CA -0.604 57.591 58.200 -0.009 0.000 0.992 241 S CB 1.796 64.970 63.200 -0.045 0.000 1.138 241 S HN -0.016 nan 8.310 nan 0.000 0.550 242 S N 0.310 116.004 115.700 -0.009 0.000 2.371 242 S HA 0.101 4.571 4.470 0.000 0.000 0.224 242 S C 0.499 175.095 174.600 -0.007 0.000 1.029 242 S CA 0.858 59.056 58.200 -0.003 0.000 0.978 242 S CB -0.887 62.310 63.200 -0.005 0.000 0.833 242 S HN 0.803 nan 8.310 nan 0.000 0.466 243 N N 0.428 119.113 118.700 -0.025 0.000 2.679 243 N HA 0.254 4.994 4.740 0.000 0.000 0.302 243 N C -2.551 172.919 175.510 -0.066 0.000 1.941 243 N CA -1.163 51.870 53.050 -0.030 0.000 0.875 243 N CB 1.569 40.041 38.487 -0.024 0.000 1.278 243 N HN 0.152 nan 8.380 nan 0.000 0.490 244 P HA -0.303 nan 4.420 nan 0.000 0.216 244 P C 1.663 178.827 177.300 -0.226 0.000 1.151 244 P CA 1.188 64.140 63.100 -0.247 0.000 0.953 244 P CB 0.274 31.804 31.700 -0.283 0.000 0.789 245 V N -0.410 119.426 119.914 -0.130 0.000 2.280 245 V HA -0.357 3.763 4.120 0.000 0.000 0.258 245 V C 2.656 178.706 176.094 -0.074 0.000 1.081 245 V CA 2.585 64.840 62.300 -0.074 0.000 1.070 245 V CB -1.036 30.778 31.823 -0.015 0.000 0.666 245 V HN 0.155 nan 8.190 nan 0.000 0.450 246 R N -0.702 119.760 120.500 -0.064 0.000 2.066 246 R HA -0.150 4.190 4.340 0.000 0.000 0.232 246 R C 2.294 178.557 176.300 -0.063 0.000 1.131 246 R CA 1.924 57.995 56.100 -0.050 0.000 0.955 246 R CB -0.347 29.930 30.300 -0.038 0.000 0.851 246 R HN 0.453 nan 8.270 nan 0.000 0.432 247 L N 0.878 122.048 121.223 -0.088 0.000 2.046 247 L HA -0.038 4.302 4.340 0.000 0.000 0.208 247 L C 2.269 179.076 176.870 -0.106 0.000 1.077 247 L CA 2.105 56.890 54.840 -0.092 0.000 0.747 247 L CB -0.782 41.211 42.059 -0.111 0.000 0.896 247 L HN 0.274 nan 8.230 nan 0.000 0.432 248 A N -1.141 121.584 122.820 -0.158 0.000 1.873 248 A HA -0.289 4.031 4.320 0.000 0.000 0.218 248 A C 2.272 179.811 177.584 -0.076 0.000 1.193 248 A CA 2.844 54.793 52.037 -0.147 0.000 0.629 248 A CB -1.442 17.445 19.000 -0.189 0.000 0.826 248 A HN 0.539 nan 8.150 nan 0.000 0.447 249 T N 0.389 114.909 114.554 -0.058 0.000 2.746 249 T HA -0.023 4.327 4.350 0.000 0.000 0.267 249 T C 2.200 176.889 174.700 -0.018 0.000 1.039 249 T CA 1.715 63.798 62.100 -0.028 0.000 1.142 249 T CB -0.605 68.252 68.868 -0.019 0.000 0.866 249 T HN 0.662 nan 8.240 nan 0.000 0.444 250 A N 1.102 123.907 122.820 -0.025 0.000 1.917 250 A HA -0.101 4.219 4.320 0.000 0.000 0.219 250 A C 2.613 180.193 177.584 -0.007 0.000 1.182 250 A CA 1.702 53.732 52.037 -0.012 0.000 0.633 250 A CB -1.108 17.880 19.000 -0.020 0.000 0.819 250 A HN 0.373 nan 8.150 nan 0.000 0.448 251 V N -0.519 119.381 119.914 -0.023 0.000 2.379 251 V HA -0.199 3.921 4.120 0.000 0.000 0.245 251 V C 2.575 178.658 176.094 -0.019 0.000 1.044 251 V CA 1.795 64.083 62.300 -0.021 0.000 1.036 251 V CB -0.745 31.057 31.823 -0.034 0.000 0.664 251 V HN 0.375 nan 8.190 nan 0.000 0.453 252 V N -0.138 119.761 119.914 -0.025 0.000 2.287 252 V HA -0.240 3.880 4.120 0.000 0.000 0.248 252 V C 2.611 178.689 176.094 -0.026 0.000 1.053 252 V CA 1.976 64.258 62.300 -0.030 0.000 1.027 252 V CB -0.637 31.169 31.823 -0.027 0.000 0.646 252 V HN 0.551 nan 8.190 nan 0.000 0.447 253 E N 0.270 120.473 120.200 0.004 0.000 2.072 253 E HA -0.142 4.208 4.350 0.000 0.000 0.191 253 E C 2.392 179.037 176.600 0.075 0.000 0.985 253 E CA 1.449 57.881 56.400 0.053 0.000 0.801 253 E CB -0.498 29.258 29.700 0.094 0.000 0.750 253 E HN 0.566 nan 8.360 nan 0.000 0.452 254 A N 0.858 123.713 122.820 0.058 0.000 1.972 254 A HA -0.148 4.172 4.320 0.000 0.000 0.219 254 A C 2.385 180.023 177.584 0.090 0.000 1.169 254 A CA 1.960 54.042 52.037 0.075 0.000 0.635 254 A CB -0.702 18.326 19.000 0.046 0.000 0.810 254 A HN 0.217 nan 8.150 nan 0.000 0.446 255 T N -0.212 114.366 114.554 0.041 0.000 2.812 255 T HA -0.107 4.243 4.350 0.000 0.000 0.264 255 T C 2.219 176.978 174.700 0.098 0.000 1.042 255 T CA 1.964 64.093 62.100 0.048 0.000 1.140 255 T CB -0.553 68.292 68.868 -0.038 0.000 0.870 255 T HN 0.823 nan 8.240 nan 0.000 0.445 256 T N 0.360 114.877 114.554 -0.063 0.000 2.812 256 T HA -0.101 4.249 4.350 0.000 0.000 0.264 256 T C 1.187 175.698 174.700 -0.316 0.000 1.042 256 T CA 0.936 62.904 62.100 -0.220 0.000 1.140 256 T CB -0.595 68.006 68.868 -0.446 0.000 0.870 256 T HN 0.540 nan 8.240 nan 0.000 0.445 257 H N 1.194 120.240 119.070 -0.040 0.000 2.577 257 H HA 0.347 4.903 4.556 0.000 0.000 0.306 257 H C 0.648 175.891 175.328 -0.141 0.000 1.109 257 H CA -0.664 55.303 56.048 -0.136 0.000 1.063 257 H CB -0.641 29.072 29.762 -0.082 0.000 1.535 257 H HN 0.552 nan 8.280 nan 0.000 0.532 258 F N -0.860 119.104 119.950 0.025 0.000 2.664 258 F HA -0.009 4.518 4.527 0.000 0.000 0.297 258 F C 0.560 176.367 175.800 0.012 0.000 1.164 258 F CA 0.336 58.339 58.000 0.005 0.000 1.472 258 F CB 0.072 39.053 39.000 -0.032 0.000 1.108 258 F HN 0.069 nan 8.300 nan 0.000 0.596 259 D N 0.084 120.340 120.400 -0.240 0.000 2.650 259 D HA 0.091 4.731 4.640 0.000 0.000 0.265 259 D C -0.437 175.815 176.300 -0.081 0.000 1.339 259 D CA -0.140 53.781 54.000 -0.131 0.000 0.816 259 D CB -0.450 40.172 40.800 -0.298 0.000 1.091 259 D HN 0.100 nan 8.370 nan 0.000 0.483 260 N N 0.693 119.369 118.700 -0.040 0.000 2.886 260 N HA 0.226 4.966 4.740 0.000 0.000 0.285 260 N C -2.003 173.495 175.510 -0.020 0.000 1.706 260 N CA -2.022 51.003 53.050 -0.041 0.000 0.904 260 N CB 1.250 39.701 38.487 -0.060 0.000 1.224 260 N HN -0.047 nan 8.380 nan 0.000 0.488 261 P HA -0.291 nan 4.420 nan 0.000 0.225 261 P C 1.382 178.674 177.300 -0.013 0.000 1.154 261 P CA 2.010 65.108 63.100 -0.003 0.000 0.933 261 P CB 0.128 31.826 31.700 -0.004 0.000 0.790 262 S N -0.770 114.915 115.700 -0.026 0.000 2.353 262 S HA -0.242 4.228 4.470 0.000 0.000 0.222 262 S C 1.983 176.558 174.600 -0.041 0.000 1.035 262 S CA 1.835 60.015 58.200 -0.034 0.000 1.025 262 S CB -1.058 62.116 63.200 -0.043 0.000 0.902 262 S HN 0.070 nan 8.310 nan 0.000 0.440 263 K N 1.623 121.988 120.400 -0.058 0.000 2.025 263 K HA 0.158 4.478 4.320 0.000 0.000 0.207 263 K C 2.093 178.679 176.600 -0.024 0.000 1.049 263 K CA 1.175 57.419 56.287 -0.071 0.000 0.933 263 K CB -0.945 31.468 32.500 -0.146 0.000 0.714 263 K HN 0.429 nan 8.250 nan 0.000 0.438 264 L N 0.438 121.660 121.223 -0.000 0.000 1.978 264 L HA -0.261 4.079 4.340 0.000 0.000 0.218 264 L C 2.442 179.317 176.870 0.008 0.000 1.075 264 L CA 1.725 56.577 54.840 0.021 0.000 0.767 264 L CB -0.743 41.334 42.059 0.031 0.000 0.890 264 L HN 0.323 nan 8.230 nan 0.000 0.434 265 L N -0.185 121.038 121.223 0.000 0.000 2.043 265 L HA -0.278 4.062 4.340 0.000 0.000 0.212 265 L C 2.492 179.357 176.870 -0.008 0.000 1.075 265 L CA 2.030 56.868 54.840 -0.004 0.000 0.752 265 L CB -0.645 41.410 42.059 -0.007 0.000 0.891 265 L HN 0.308 nan 8.230 nan 0.000 0.432 266 E N -0.663 119.528 120.200 -0.014 0.000 2.097 266 E HA -0.263 4.087 4.350 0.000 0.000 0.196 266 E C 2.076 178.669 176.600 -0.012 0.000 1.000 266 E CA 2.068 58.458 56.400 -0.017 0.000 0.804 266 E CB -0.202 29.481 29.700 -0.028 0.000 0.740 266 E HN 0.508 nan 8.360 nan 0.000 0.454 267 V N -0.559 119.352 119.914 -0.006 0.000 3.541 267 V HA 0.060 4.180 4.120 0.000 0.000 0.267 267 V C 1.199 177.291 176.094 -0.003 0.000 1.213 267 V CA 1.263 63.562 62.300 -0.001 0.000 1.149 267 V CB 0.368 32.198 31.823 0.011 0.000 0.822 267 V HN 0.090 nan 8.190 nan 0.000 0.462 268 S N 0.679 116.377 115.700 -0.003 0.000 2.577 268 S HA 0.304 4.774 4.470 0.000 0.000 0.219 268 S C 0.745 175.341 174.600 -0.007 0.000 0.962 268 S CA 0.065 58.262 58.200 -0.004 0.000 0.921 268 S CB 0.001 63.200 63.200 -0.001 0.000 0.789 268 S HN 0.634 nan 8.310 nan 0.000 0.497 269 S N 2.013 117.708 115.700 -0.008 0.000 2.608 269 S HA 0.309 4.779 4.470 0.000 0.000 0.291 269 S C -0.072 174.522 174.600 -0.010 0.000 1.146 269 S CA -0.668 57.526 58.200 -0.009 0.000 1.043 269 S CB 0.789 63.984 63.200 -0.009 0.000 1.037 269 S HN 0.299 nan 8.310 nan 0.000 0.520 270 D N 0.480 120.875 120.400 -0.009 0.000 2.740 270 D HA -0.141 4.499 4.640 0.000 0.000 0.231 270 D C 0.068 176.361 176.300 -0.012 0.000 1.194 270 D CA 0.193 54.188 54.000 -0.009 0.000 0.673 270 D CB -0.555 40.240 40.800 -0.009 0.000 0.995 270 D HN 0.383 nan 8.370 nan 0.000 0.411 271 L N 0.071 121.286 121.223 -0.013 0.000 2.463 271 L HA 0.328 4.668 4.340 0.000 0.000 0.219 271 L C 1.752 178.611 176.870 -0.018 0.000 1.088 271 L CA 1.841 56.670 54.840 -0.018 0.000 0.849 271 L CB -0.142 41.906 42.059 -0.018 0.000 1.012 271 L HN 0.599 nan 8.230 nan 0.000 0.468 272 G N 0.007 108.799 108.800 -0.013 0.000 2.627 272 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 272 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 272 G C -0.386 174.507 174.900 -0.011 0.000 1.331 272 G CA -0.127 44.966 45.100 -0.011 0.000 0.891 272 G HN 0.288 nan 8.290 nan 0.000 0.539 273 E N -0.307 119.889 120.200 -0.008 0.000 2.200 273 E HA 0.533 4.883 4.350 0.000 0.000 0.283 273 E C 0.188 176.784 176.600 -0.008 0.000 1.015 273 E CA -0.835 55.562 56.400 -0.006 0.000 0.819 273 E CB 0.404 30.102 29.700 -0.002 0.000 1.081 273 E HN 0.583 nan 8.360 nan 0.000 0.397 274 L N 3.396 124.614 121.223 -0.008 0.000 2.358 274 L HA 0.379 4.719 4.340 0.000 0.000 0.268 274 L C 0.584 177.452 176.870 -0.002 0.000 1.032 274 L CA -1.008 53.827 54.840 -0.009 0.000 0.805 274 L CB 0.396 42.447 42.059 -0.013 0.000 1.253 274 L HN 0.638 nan 8.230 nan 0.000 0.452 275 M N 1.140 120.740 119.600 0.001 0.000 2.240 275 M HA 0.112 4.592 4.480 0.000 0.000 0.346 275 M C 0.313 176.617 176.300 0.007 0.000 1.236 275 M CA 0.536 55.841 55.300 0.008 0.000 0.986 275 M CB 0.250 32.858 32.600 0.015 0.000 1.786 275 M HN 0.742 nan 8.290 nan 0.000 0.457 276 G N 4.304 113.109 108.800 0.008 0.000 2.444 276 G HA2 0.468 4.428 3.960 0.000 0.000 0.303 276 G HA3 0.468 4.428 3.960 0.000 0.000 0.303 276 G C 0.469 175.373 174.900 0.008 0.000 1.032 276 G CA -0.144 44.960 45.100 0.006 0.000 1.137 276 G HN 1.126 nan 8.290 nan 0.000 0.430 277 G N -0.078 108.726 108.800 0.006 0.000 2.590 277 G HA2 0.366 4.326 3.960 0.000 0.000 0.276 277 G HA3 0.366 4.326 3.960 0.000 0.000 0.276 277 G C -0.197 174.707 174.900 0.006 0.000 1.337 277 G CA -0.009 45.095 45.100 0.007 0.000 1.030 277 G HN 1.208 nan 8.290 nan 0.000 0.534 278 V N 0.157 120.075 119.914 0.006 0.000 2.357 278 V HA 0.516 4.636 4.120 0.000 0.000 0.281 278 V C 0.485 176.581 176.094 0.004 0.000 1.015 278 V CA -0.264 62.040 62.300 0.006 0.000 0.827 278 V CB 0.825 32.653 31.823 0.008 0.000 1.018 278 V HN 1.225 nan 8.190 nan 0.000 0.432 279 S N 6.227 121.928 115.700 0.002 0.000 2.629 279 S HA 0.048 4.518 4.470 0.000 0.000 0.302 279 S C 1.234 175.835 174.600 0.000 0.000 1.244 279 S CA 0.342 58.542 58.200 -0.000 0.000 1.098 279 S CB 0.273 63.472 63.200 -0.000 0.000 0.858 279 S HN 0.772 nan 8.310 nan 0.000 0.502 280 I N 3.302 123.870 120.570 -0.002 0.000 2.093 280 I HA -0.354 3.816 4.170 0.000 0.000 0.239 280 I C 2.649 178.768 176.117 0.002 0.000 1.026 280 I CA 2.503 63.803 61.300 -0.001 0.000 1.295 280 I CB -0.577 37.419 38.000 -0.007 0.000 1.007 280 I HN 1.026 nan 8.210 nan 0.000 0.401 281 E N 0.670 120.870 120.200 0.000 0.000 2.181 281 E HA -0.382 3.968 4.350 0.000 0.000 0.225 281 E C 1.783 178.386 176.600 0.004 0.000 1.073 281 E CA 2.526 58.928 56.400 0.002 0.000 0.916 281 E CB -0.405 29.295 29.700 0.001 0.000 0.793 281 E HN 0.574 nan 8.360 nan 0.000 0.472 282 S N -0.588 115.114 115.700 0.003 0.000 2.881 282 S HA 0.087 4.557 4.470 0.000 0.000 0.228 282 S C 0.710 175.313 174.600 0.006 0.000 0.965 282 S CA -0.265 57.938 58.200 0.004 0.000 0.998 282 S CB -0.565 62.637 63.200 0.004 0.000 0.795 282 S HN 0.290 nan 8.310 nan 0.000 0.518 283 I N 0.000 120.574 120.570 0.007 0.000 2.984 283 I HA 0.000 4.170 4.170 0.000 0.000 0.288 283 I CA 0.000 61.306 61.300 0.009 0.000 1.566 283 I CB 0.000 38.007 38.000 0.012 0.000 1.214 283 I HN 0.000 nan 8.210 nan 0.000 0.494