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 2qde_1_C DATA FIRST_RESID 3 DATA SEQUENCE LKITKVEVIP ISTPMKXXXX XXXXXXXRID GVLLKLHSDE GLVGIADAGD DATA SEQUENCE TSSWYRGETQ DSITSMICDF FAPKVLLGED PTKIEKIVGR MDILTRDNNQ DATA SEQUENCE AKATVDFALH DLVGKRFGVP VYQLLGGKTI ERIPLGLVLG AGEPEAVAEE DATA SEQUENCE ALAVLREGFH FVKLKAGGPL KADIAMVAEV RRAVGDDVDL FIDINGAWTY DATA SEQUENCE DQALTTIRAL EKYNLSKIEQ PLPAWDLDGM ARLRGKVATP IYADESAQEL DATA SEQUENCE HDLLAIINKG AADGLMIKTQ KAGGLLKAQR WLTLARLANL PVICGCMVGS DATA SEQUENCE GLEASPAAHL LAANDWIAQF PQENAGPLHI HDCLNSRDID NDIALNVPRF DATA SEQUENCE EGGYLYPNDG PGLGIELNED LVRRLVTPGK AARVVT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.066 42.059 0.012 0.000 0.961 4 K N 0.965 121.365 120.400 -0.001 0.000 2.498 4 K HA 0.562 4.882 4.320 0.000 0.000 0.254 4 K C -1.118 175.486 176.600 0.008 0.000 0.933 4 K CA -0.645 55.643 56.287 0.001 0.000 0.806 4 K CB 2.710 35.214 32.500 0.006 0.000 1.301 4 K HN -0.011 nan 8.250 nan 0.000 0.432 5 I N 2.574 123.150 120.570 0.008 0.000 2.452 5 I HA -0.000 4.170 4.170 0.000 0.000 0.287 5 I C 1.264 177.402 176.117 0.033 0.000 1.079 5 I CA 0.286 61.600 61.300 0.024 0.000 1.387 5 I CB 0.843 38.855 38.000 0.020 0.000 1.404 5 I HN 0.814 nan 8.210 nan 0.000 0.522 6 T N 1.583 116.166 114.554 0.049 0.000 2.985 6 T HA 0.206 4.556 4.350 0.000 0.000 0.254 6 T C 0.314 175.035 174.700 0.034 0.000 1.021 6 T CA -0.275 61.846 62.100 0.035 0.000 0.957 6 T CB 0.302 69.185 68.868 0.025 0.000 1.047 6 T HN 0.548 nan 8.240 nan 0.000 0.511 7 K N 0.897 121.342 120.400 0.074 0.000 2.550 7 K HA 0.580 4.901 4.320 0.000 0.000 0.252 7 K C -2.173 174.525 176.600 0.164 0.000 0.943 7 K CA -0.699 55.626 56.287 0.063 0.000 0.806 7 K CB 2.663 35.119 32.500 -0.073 0.000 1.289 7 K HN -0.021 nan 8.250 nan 0.000 0.435 8 V N 3.361 123.344 119.914 0.115 0.000 2.384 8 V HA 0.394 4.515 4.120 0.000 0.000 0.287 8 V C -0.669 175.500 176.094 0.125 0.000 1.020 8 V CA -0.603 61.775 62.300 0.130 0.000 0.850 8 V CB 1.367 33.246 31.823 0.094 0.000 0.987 8 V HN 0.827 nan 8.190 nan 0.000 0.436 9 E N 4.147 124.444 120.200 0.161 0.000 2.224 9 E HA 0.670 5.020 4.350 0.000 0.000 0.265 9 E C -1.902 174.759 176.600 0.101 0.000 0.878 9 E CA -0.516 55.965 56.400 0.135 0.000 0.759 9 E CB 2.242 32.073 29.700 0.219 0.000 1.164 9 E HN 0.443 nan 8.360 nan 0.000 0.414 10 V N 6.381 126.341 119.914 0.076 0.000 2.409 10 V HA 0.411 4.531 4.120 0.000 0.000 0.291 10 V C -0.234 175.893 176.094 0.055 0.000 1.020 10 V CA -0.610 61.728 62.300 0.065 0.000 0.848 10 V CB 1.407 33.265 31.823 0.057 0.000 0.990 10 V HN 0.664 nan 8.190 nan 0.000 0.430 11 I N 7.603 128.206 120.570 0.054 0.000 2.355 11 I HA 0.402 4.572 4.170 0.000 0.000 0.288 11 I C -2.398 173.743 176.117 0.040 0.000 0.999 11 I CA -1.997 59.330 61.300 0.046 0.000 1.163 11 I CB 2.456 40.485 38.000 0.048 0.000 1.316 11 I HN 0.399 nan 8.210 nan 0.000 0.454 12 P HA 0.341 nan 4.420 nan 0.000 0.287 12 P C -0.917 176.400 177.300 0.027 0.000 1.294 12 P CA -0.124 62.993 63.100 0.030 0.000 0.776 12 P CB 1.041 32.756 31.700 0.025 0.000 0.889 13 I N -0.495 120.091 120.570 0.027 0.000 2.689 13 I HA 0.632 4.802 4.170 0.000 0.000 0.299 13 I C -0.725 175.403 176.117 0.018 0.000 1.059 13 I CA -0.990 60.324 61.300 0.024 0.000 1.055 13 I CB 2.521 40.538 38.000 0.027 0.000 1.243 13 I HN 0.020 nan 8.210 nan 0.000 0.425 14 S N 2.668 118.377 115.700 0.014 0.000 2.707 14 S HA 0.468 4.938 4.470 0.000 0.000 0.312 14 S C -0.431 174.171 174.600 0.003 0.000 1.116 14 S CA -0.494 57.711 58.200 0.008 0.000 1.078 14 S CB 1.545 64.750 63.200 0.009 0.000 0.997 14 S HN 0.706 nan 8.310 nan 0.000 0.477 15 T N 5.431 119.982 114.554 -0.005 0.000 2.743 15 T HA 0.419 4.770 4.350 0.000 0.000 0.292 15 T C -2.527 172.156 174.700 -0.029 0.000 0.972 15 T CA -1.383 60.706 62.100 -0.018 0.000 0.967 15 T CB 1.062 69.910 68.868 -0.032 0.000 0.926 15 T HN 0.224 nan 8.240 nan 0.000 0.459 16 P HA 0.300 nan 4.420 nan 0.000 0.274 16 P C -0.272 176.997 177.300 -0.051 0.000 1.237 16 P CA -0.420 62.664 63.100 -0.028 0.000 0.793 16 P CB 0.607 32.298 31.700 -0.015 0.000 0.977 17 M N 1.554 121.125 119.600 -0.049 0.000 2.598 17 M HA 0.377 4.857 4.480 0.000 0.000 0.317 17 M C 0.001 176.272 176.300 -0.049 0.000 1.201 17 M CA -0.456 54.803 55.300 -0.068 0.000 0.971 17 M CB 1.390 33.951 32.600 -0.064 0.000 1.657 17 M HN 0.400 nan 8.290 nan 0.000 0.470 31 I N 2.320 122.882 120.570 -0.014 0.000 2.331 31 I HA 0.276 4.447 4.170 0.000 0.000 0.292 31 I C -0.521 175.596 176.117 -0.001 0.000 0.998 31 I CA -0.409 60.885 61.300 -0.010 0.000 1.267 31 I CB 1.379 39.367 38.000 -0.019 0.000 1.386 31 I HN 0.621 nan 8.210 nan 0.000 0.476 32 D N 5.940 126.343 120.400 0.005 0.000 2.373 32 D HA 0.560 5.200 4.640 0.000 0.000 0.227 32 D C 0.453 176.761 176.300 0.014 0.000 1.091 32 D CA 0.110 54.116 54.000 0.011 0.000 0.840 32 D CB 2.112 42.920 40.800 0.013 0.000 1.060 32 D HN 0.765 nan 8.370 nan 0.000 0.502 33 G N 0.193 109.005 108.800 0.020 0.000 3.222 33 G HA2 0.680 4.640 3.960 0.000 0.000 0.263 33 G HA3 0.680 4.640 3.960 0.000 0.000 0.263 33 G C -1.190 173.731 174.900 0.035 0.000 1.312 33 G CA -0.454 44.663 45.100 0.028 0.000 0.934 33 G HN 0.314 nan 8.290 nan 0.000 0.577 34 V N -0.020 119.921 119.914 0.046 0.000 2.932 34 V HA 0.514 4.634 4.120 0.000 0.000 0.307 34 V C -0.783 175.349 176.094 0.063 0.000 1.147 34 V CA -0.546 61.784 62.300 0.050 0.000 0.951 34 V CB 1.986 33.839 31.823 0.050 0.000 1.031 34 V HN 0.601 nan 8.190 nan 0.000 0.426 35 L N 4.234 125.493 121.223 0.060 0.000 2.334 35 L HA 0.701 5.041 4.340 0.000 0.000 0.273 35 L C -1.012 175.898 176.870 0.068 0.000 1.013 35 L CA -0.794 54.086 54.840 0.066 0.000 0.816 35 L CB 1.905 43.998 42.059 0.056 0.000 1.278 35 L HN 0.471 nan 8.230 nan 0.000 0.431 36 L N 2.654 123.920 121.223 0.072 0.000 2.365 36 L HA 0.531 4.871 4.340 0.000 0.000 0.273 36 L C -1.122 175.770 176.870 0.038 0.000 1.000 36 L CA -0.220 54.660 54.840 0.066 0.000 0.819 36 L CB 1.669 43.775 42.059 0.078 0.000 1.284 36 L HN 0.453 nan 8.230 nan 0.000 0.418 37 K N 6.149 126.564 120.400 0.025 0.000 2.502 37 K HA 0.525 4.845 4.320 0.000 0.000 0.254 37 K C -1.512 175.042 176.600 -0.078 0.000 0.947 37 K CA -0.491 55.750 56.287 -0.076 0.000 0.834 37 K CB 1.791 34.226 32.500 -0.109 0.000 1.112 37 K HN 0.567 nan 8.250 nan 0.000 0.427 38 L N 4.656 125.806 121.223 -0.121 0.000 2.283 38 L HA 0.328 4.668 4.340 0.000 0.000 0.281 38 L C -0.506 176.294 176.870 -0.118 0.000 1.033 38 L CA -0.838 53.975 54.840 -0.045 0.000 0.848 38 L CB 0.228 42.275 42.059 -0.021 0.000 1.226 38 L HN 0.523 nan 8.230 nan 0.000 0.429 39 H N 0.695 119.769 119.070 0.007 0.000 2.610 39 H HA 0.320 4.876 4.556 0.000 0.000 0.336 39 H C 0.383 175.708 175.328 -0.004 0.000 1.087 39 H CA -0.155 55.894 56.048 0.002 0.000 1.405 39 H CB 1.187 30.952 29.762 0.005 0.000 1.460 39 H HN 0.580 nan 8.280 nan 0.000 0.538 40 S N 0.854 116.606 115.700 0.087 0.000 2.722 40 S HA 0.122 4.593 4.470 0.000 0.000 0.292 40 S C 0.560 175.190 174.600 0.049 0.000 1.135 40 S CA -0.781 57.446 58.200 0.044 0.000 1.003 40 S CB 1.283 64.486 63.200 0.004 0.000 1.067 40 S HN 0.740 nan 8.310 nan 0.000 0.546 41 D N -0.895 119.523 120.400 0.029 0.000 2.336 41 D HA 0.032 4.672 4.640 0.000 0.000 0.229 41 D C 0.324 176.637 176.300 0.021 0.000 1.061 41 D CA 0.225 54.240 54.000 0.025 0.000 0.875 41 D CB -0.308 40.502 40.800 0.017 0.000 0.904 41 D HN 0.768 nan 8.370 nan 0.000 0.525 42 E N -0.476 119.736 120.200 0.020 0.000 2.995 42 E HA 0.362 4.712 4.350 0.000 0.000 0.203 42 E C 0.819 177.430 176.600 0.018 0.000 0.980 42 E CA -0.043 56.367 56.400 0.016 0.000 1.172 42 E CB 0.720 30.427 29.700 0.012 0.000 1.088 42 E HN 0.284 nan 8.360 nan 0.000 0.463 43 G N 1.215 110.033 108.800 0.029 0.000 2.498 43 G HA2 -0.330 3.631 3.960 0.000 0.000 0.229 43 G HA3 -0.330 3.631 3.960 0.000 0.000 0.229 43 G C 0.469 175.385 174.900 0.026 0.000 1.156 43 G CA 0.033 45.153 45.100 0.033 0.000 0.680 43 G HN 0.260 nan 8.290 nan 0.000 0.512 44 L N 1.109 122.335 121.223 0.005 0.000 2.485 44 L HA 0.447 4.787 4.340 0.000 0.000 0.275 44 L C 0.356 177.202 176.870 -0.039 0.000 1.207 44 L CA -0.086 54.742 54.840 -0.020 0.000 0.855 44 L CB 0.990 43.027 42.059 -0.035 0.000 1.114 44 L HN 0.088 nan 8.230 nan 0.000 0.485 45 V N 1.555 121.424 119.914 -0.075 0.000 2.525 45 V HA 0.436 4.556 4.120 0.000 0.000 0.299 45 V C 0.448 176.463 176.094 -0.131 0.000 1.034 45 V CA -0.662 61.544 62.300 -0.157 0.000 0.863 45 V CB 1.666 33.335 31.823 -0.257 0.000 0.999 45 V HN 0.878 nan 8.190 nan 0.000 0.423 46 G N 5.077 113.803 108.800 -0.124 0.000 2.353 46 G HA2 0.669 4.629 3.960 0.000 0.000 0.284 46 G HA3 0.669 4.629 3.960 0.000 0.000 0.284 46 G C -0.450 174.412 174.900 -0.064 0.000 1.172 46 G CA -0.317 44.737 45.100 -0.076 0.000 0.854 46 G HN 0.867 nan 8.290 nan 0.000 0.485 47 I N -0.271 120.283 120.570 -0.026 0.000 2.846 47 I HA 0.967 5.137 4.170 0.000 0.000 0.307 47 I C -0.167 175.983 176.117 0.056 0.000 1.053 47 I CA -1.395 59.906 61.300 0.001 0.000 1.050 47 I CB 2.585 40.582 38.000 -0.006 0.000 1.239 47 I HN 0.687 nan 8.210 nan 0.000 0.439 48 A N 2.403 125.273 122.820 0.083 0.000 2.608 48 A HA 0.584 4.904 4.320 0.000 0.000 0.292 48 A C -2.144 175.524 177.584 0.139 0.000 1.066 48 A CA -0.472 51.653 52.037 0.147 0.000 0.676 48 A CB 1.743 20.899 19.000 0.259 0.000 1.277 48 A HN 0.777 nan 8.150 nan 0.000 0.413 49 D N 0.916 121.411 120.400 0.158 0.000 2.481 49 D HA 0.605 5.245 4.640 0.000 0.000 0.246 49 D C 0.886 177.300 176.300 0.191 0.000 1.109 49 D CA 0.278 54.356 54.000 0.130 0.000 0.845 49 D CB 1.930 42.779 40.800 0.082 0.000 1.160 49 D HN 0.653 nan 8.370 nan 0.000 0.534 50 A N 2.886 125.805 122.820 0.164 0.000 2.015 50 A HA 0.394 4.714 4.320 0.000 0.000 0.219 50 A C 1.346 179.017 177.584 0.145 0.000 1.163 50 A CA 1.416 53.554 52.037 0.169 0.000 0.646 50 A CB -0.858 18.203 19.000 0.101 0.000 0.806 50 A HN 1.110 nan 8.150 nan 0.000 0.448 51 G N -0.840 108.020 108.800 0.100 0.000 2.698 51 G HA2 -0.051 3.909 3.960 0.000 0.000 0.225 51 G HA3 -0.051 3.909 3.960 0.000 0.000 0.225 51 G C -0.499 174.427 174.900 0.042 0.000 1.345 51 G CA -0.057 45.083 45.100 0.067 0.000 0.871 51 G HN 0.731 nan 8.290 nan 0.000 0.540 52 D N 0.050 120.462 120.400 0.020 0.000 2.419 52 D HA 0.473 5.113 4.640 0.000 0.000 0.236 52 D C 1.212 177.510 176.300 -0.003 0.000 1.165 52 D CA 1.160 55.161 54.000 0.002 0.000 0.882 52 D CB 0.504 41.294 40.800 -0.016 0.000 1.201 52 D HN 0.942 nan 8.370 nan 0.000 0.443 53 T N -0.375 114.174 114.554 -0.008 0.000 2.859 53 T HA 0.559 4.909 4.350 0.000 0.000 0.281 53 T C -0.342 174.328 174.700 -0.049 0.000 1.005 53 T CA -1.016 61.074 62.100 -0.017 0.000 1.025 53 T CB 1.398 70.264 68.868 -0.002 0.000 0.977 53 T HN 0.190 nan 8.240 nan 0.000 0.458 54 S N 1.186 116.829 115.700 -0.095 0.000 2.733 54 S HA 0.406 4.876 4.470 0.000 0.000 0.294 54 S C 1.327 175.811 174.600 -0.192 0.000 1.149 54 S CA -0.192 57.884 58.200 -0.206 0.000 1.034 54 S CB 1.048 63.980 63.200 -0.448 0.000 1.015 54 S HN 0.950 nan 8.310 nan 0.000 0.486 55 S N 5.348 121.010 115.700 -0.065 0.000 2.370 55 S HA -0.114 4.357 4.470 0.000 0.000 0.226 55 S C 1.867 176.500 174.600 0.055 0.000 1.033 55 S CA 1.166 59.381 58.200 0.025 0.000 1.011 55 S CB -0.717 62.549 63.200 0.109 0.000 0.852 55 S HN 0.969 nan 8.310 nan 0.000 0.457 56 W N 0.081 121.429 121.300 0.080 0.000 2.494 56 W HA 0.099 4.759 4.660 0.000 0.000 0.286 56 W C 2.090 178.676 176.519 0.111 0.000 1.218 56 W CA 0.472 57.868 57.345 0.085 0.000 1.313 56 W CB -1.095 28.414 29.460 0.082 0.000 1.105 56 W HN 0.348 nan 8.180 nan 0.000 0.561 57 Y N 2.253 122.006 120.300 -0.911 0.000 2.243 57 Y HA -0.028 4.523 4.550 0.000 0.000 0.293 57 Y C 2.928 178.652 175.900 -0.294 0.000 1.124 57 Y CA 2.838 60.513 58.100 -0.709 0.000 1.159 57 Y CB -0.376 37.375 38.460 -1.181 0.000 1.008 57 Y HN -0.142 nan 8.280 nan 0.000 0.527 58 R N -0.895 119.456 120.500 -0.248 0.000 2.194 58 R HA 0.281 4.621 4.340 0.000 0.000 0.194 58 R C 1.273 177.509 176.300 -0.105 0.000 0.985 58 R CA 1.192 57.182 56.100 -0.182 0.000 1.104 58 R CB 0.353 30.621 30.300 -0.054 0.000 1.092 58 R HN 0.308 nan 8.270 nan 0.000 0.555 59 G N 0.360 109.115 108.800 -0.075 0.000 2.141 59 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 59 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 59 G C -0.509 174.378 174.900 -0.022 0.000 0.984 59 G CA 0.339 45.422 45.100 -0.029 0.000 0.660 59 G HN 0.403 nan 8.290 nan 0.000 0.525 60 E N 0.243 120.427 120.200 -0.027 0.000 2.221 60 E HA 0.690 5.040 4.350 0.000 0.000 0.268 60 E C 0.397 176.992 176.600 -0.009 0.000 0.933 60 E CA -0.128 56.262 56.400 -0.016 0.000 0.809 60 E CB 1.751 31.443 29.700 -0.013 0.000 1.190 60 E HN 0.391 nan 8.360 nan 0.000 0.406 61 T N -2.044 112.509 114.554 -0.003 0.000 2.864 61 T HA 0.183 4.533 4.350 0.000 0.000 0.289 61 T C 0.848 175.553 174.700 0.008 0.000 1.082 61 T CA -0.711 61.391 62.100 0.004 0.000 1.009 61 T CB 1.365 70.237 68.868 0.008 0.000 1.234 61 T HN 0.382 nan 8.240 nan 0.000 0.526 62 Q N 0.037 119.845 119.800 0.013 0.000 2.061 62 Q HA -0.157 4.184 4.340 0.000 0.000 0.204 62 Q C 1.463 177.472 176.000 0.015 0.000 0.984 62 Q CA 2.126 57.940 55.803 0.017 0.000 0.846 62 Q CB -0.254 28.495 28.738 0.019 0.000 0.902 62 Q HN 0.657 nan 8.270 nan 0.000 0.421 63 D N -0.155 120.252 120.400 0.012 0.000 2.117 63 D HA -0.120 4.520 4.640 0.000 0.000 0.198 63 D C 2.181 178.484 176.300 0.004 0.000 0.982 63 D CA 1.564 55.570 54.000 0.010 0.000 0.828 63 D CB -0.287 40.520 40.800 0.011 0.000 0.967 63 D HN 0.235 nan 8.370 nan 0.000 0.464 64 S N 0.400 116.098 115.700 -0.003 0.000 2.356 64 S HA -0.122 4.348 4.470 0.000 0.000 0.223 64 S C 2.254 176.837 174.600 -0.029 0.000 1.032 64 S CA 0.632 58.820 58.200 -0.020 0.000 1.005 64 S CB -0.710 62.474 63.200 -0.026 0.000 0.867 64 S HN 0.242 nan 8.310 nan 0.000 0.449 65 I N 1.971 122.534 120.570 -0.012 0.000 2.179 65 I HA -0.174 3.996 4.170 0.000 0.000 0.242 65 I C 2.853 178.971 176.117 0.002 0.000 1.088 65 I CA 1.666 62.964 61.300 -0.004 0.000 1.357 65 I CB -1.105 36.907 38.000 0.020 0.000 1.051 65 I HN 0.348 nan 8.210 nan 0.000 0.409 66 T N -0.365 114.197 114.554 0.013 0.000 2.684 66 T HA -0.218 4.132 4.350 0.000 0.000 0.267 66 T C 2.107 176.816 174.700 0.015 0.000 1.036 66 T CA 1.948 64.060 62.100 0.021 0.000 1.148 66 T CB -0.301 68.581 68.868 0.023 0.000 0.863 66 T HN 0.331 nan 8.240 nan 0.000 0.436 67 S N 0.470 116.177 115.700 0.012 0.000 2.355 67 S HA -0.103 4.367 4.470 0.000 0.000 0.222 67 S C 2.095 176.728 174.600 0.056 0.000 1.031 67 S CA 1.310 59.532 58.200 0.036 0.000 0.993 67 S CB -0.358 62.873 63.200 0.050 0.000 0.859 67 S HN 0.285 nan 8.310 nan 0.000 0.453 68 M N 1.477 121.049 119.600 -0.047 0.000 2.159 68 M HA 0.092 4.572 4.480 0.000 0.000 0.263 68 M C 1.660 177.750 176.300 -0.350 0.000 1.063 68 M CA 1.486 56.645 55.300 -0.235 0.000 1.110 68 M CB -0.600 31.736 32.600 -0.441 0.000 1.374 68 M HN 0.424 nan 8.290 nan 0.000 0.411 69 I N -1.416 119.066 120.570 -0.146 0.000 2.233 69 I HA -0.327 3.843 4.170 0.000 0.000 0.243 69 I C 2.132 178.295 176.117 0.076 0.000 1.093 69 I CA 1.053 62.380 61.300 0.044 0.000 1.380 69 I CB -0.488 37.590 38.000 0.130 0.000 1.067 69 I HN 0.317 nan 8.210 nan 0.000 0.413 70 C N 0.281 119.604 119.300 0.038 0.000 2.475 70 C HA -0.068 4.392 4.460 0.000 0.000 0.279 70 C C 2.255 177.228 174.990 -0.029 0.000 1.322 70 C CA 0.402 59.434 59.018 0.022 0.000 1.734 70 C CB -0.798 26.950 27.740 0.014 0.000 2.005 70 C HN 0.501 nan 8.230 nan 0.000 0.495 71 D N -0.574 119.792 120.400 -0.058 0.000 2.333 71 D HA 0.071 4.711 4.640 0.000 0.000 0.208 71 D C 1.345 177.307 176.300 -0.563 0.000 0.984 71 D CA 1.098 54.939 54.000 -0.265 0.000 0.873 71 D CB 0.108 40.754 40.800 -0.257 0.000 0.935 71 D HN 0.454 nan 8.370 nan 0.000 0.521 72 F N -1.081 118.807 119.950 -0.104 0.000 2.182 72 F HA 0.093 4.620 4.527 0.000 0.000 0.254 72 F C 1.800 177.642 175.800 0.071 0.000 0.972 72 F CA -0.418 57.534 58.000 -0.080 0.000 1.182 72 F CB -0.391 38.478 39.000 -0.219 0.000 1.382 72 F HN -0.270 nan 8.300 nan 0.000 0.718 73 F N 1.488 121.562 119.950 0.206 0.000 2.091 73 F HA -0.188 4.339 4.527 0.000 0.000 0.299 73 F C 2.556 178.391 175.800 0.059 0.000 1.103 73 F CA 0.993 59.055 58.000 0.105 0.000 1.228 73 F CB -1.715 37.329 39.000 0.073 0.000 0.984 73 F HN 0.019 nan 8.300 nan 0.000 0.477 74 A N 1.104 124.067 122.820 0.238 0.000 1.849 74 A HA -0.181 4.139 4.320 0.000 0.000 0.217 74 A C 0.158 177.791 177.584 0.081 0.000 1.202 74 A CA 2.300 54.413 52.037 0.127 0.000 0.629 74 A CB -2.251 16.799 19.000 0.083 0.000 0.834 74 A HN 0.302 nan 8.150 nan 0.000 0.447 75 P HA -0.122 nan 4.420 nan 0.000 0.217 75 P C 0.807 178.130 177.300 0.039 0.000 1.151 75 P CA 1.220 64.330 63.100 0.017 0.000 0.828 75 P CB -0.063 31.617 31.700 -0.034 0.000 0.788 76 K N -0.624 119.821 120.400 0.075 0.000 2.243 76 K HA 0.101 4.421 4.320 0.000 0.000 0.201 76 K C 1.853 178.508 176.600 0.091 0.000 1.051 76 K CA 0.678 57.020 56.287 0.092 0.000 0.970 76 K CB -0.099 32.486 32.500 0.141 0.000 0.755 76 K HN 0.168 nan 8.250 nan 0.000 0.465 77 V N -0.338 119.638 119.914 0.103 0.000 3.229 77 V HA 0.058 4.178 4.120 0.000 0.000 0.239 77 V C 1.875 177.987 176.094 0.030 0.000 1.390 77 V CA 0.163 62.497 62.300 0.056 0.000 1.231 77 V CB 0.120 31.963 31.823 0.033 0.000 1.025 77 V HN -0.028 nan 8.190 nan 0.000 0.461 78 L N -0.114 121.139 121.223 0.050 0.000 2.121 78 L HA 0.199 4.539 4.340 0.000 0.000 0.200 78 L C 0.820 177.708 176.870 0.029 0.000 1.077 78 L CA 0.690 55.549 54.840 0.032 0.000 0.766 78 L CB -0.207 41.883 42.059 0.052 0.000 0.931 78 L HN 0.160 nan 8.230 nan 0.000 0.452 79 L N 1.374 122.620 121.223 0.038 0.000 2.584 79 L HA 0.018 4.358 4.340 0.000 0.000 0.272 79 L C 1.242 178.124 176.870 0.019 0.000 1.195 79 L CA 0.836 55.694 54.840 0.029 0.000 0.920 79 L CB -0.053 42.023 42.059 0.027 0.000 1.173 79 L HN 0.519 nan 8.230 nan 0.000 0.489 80 G N 2.152 110.962 108.800 0.015 0.000 2.176 80 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 80 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 80 G C 0.104 175.009 174.900 0.007 0.000 0.979 80 G CA 0.267 45.374 45.100 0.011 0.000 0.641 80 G HN 0.600 nan 8.290 nan 0.000 0.530 81 E N 0.838 121.041 120.200 0.005 0.000 2.250 81 E HA 0.521 4.871 4.350 0.000 0.000 0.269 81 E C -0.410 176.184 176.600 -0.010 0.000 1.018 81 E CA -0.845 55.553 56.400 -0.003 0.000 0.873 81 E CB 0.842 30.538 29.700 -0.007 0.000 1.134 81 E HN 0.072 nan 8.360 nan 0.000 0.403 82 D N 3.995 124.387 120.400 -0.013 0.000 2.336 82 D HA 0.098 4.738 4.640 0.000 0.000 0.249 82 D C -1.656 174.619 176.300 -0.041 0.000 1.213 82 D CA -2.040 51.949 54.000 -0.020 0.000 0.870 82 D CB 1.231 42.027 40.800 -0.007 0.000 1.076 82 D HN 0.264 nan 8.370 nan 0.000 0.483 83 P HA -0.163 nan 4.420 nan 0.000 0.223 83 P C 1.088 178.310 177.300 -0.130 0.000 1.144 83 P CA 1.070 64.113 63.100 -0.095 0.000 0.783 83 P CB -0.085 31.551 31.700 -0.106 0.000 0.771 84 T N -2.758 111.727 114.554 -0.114 0.000 3.035 84 T HA -0.034 4.316 4.350 0.000 0.000 0.268 84 T C 1.155 175.818 174.700 -0.060 0.000 1.109 84 T CA 0.514 62.551 62.100 -0.105 0.000 1.119 84 T CB -0.715 68.150 68.868 -0.005 0.000 0.900 84 T HN 0.166 nan 8.240 nan 0.000 0.503 85 K N 1.326 121.696 120.400 -0.051 0.000 2.737 85 K HA 0.359 4.679 4.320 0.000 0.000 0.251 85 K C 0.730 177.294 176.600 -0.061 0.000 1.280 85 K CA -0.245 56.020 56.287 -0.038 0.000 1.219 85 K CB -0.216 32.270 32.500 -0.024 0.000 1.587 85 K HN 0.403 nan 8.250 nan 0.000 0.279 86 I N 0.750 121.267 120.570 -0.088 0.000 2.226 86 I HA -0.272 3.898 4.170 0.000 0.000 0.245 86 I C 2.217 178.300 176.117 -0.058 0.000 1.100 86 I CA 1.181 62.415 61.300 -0.110 0.000 1.374 86 I CB -0.017 37.860 38.000 -0.206 0.000 1.057 86 I HN 0.449 nan 8.210 nan 0.000 0.413 87 E N 0.996 121.178 120.200 -0.029 0.000 2.085 87 E HA -0.285 4.065 4.350 0.000 0.000 0.194 87 E C 2.101 178.691 176.600 -0.018 0.000 0.994 87 E CA 1.307 57.702 56.400 -0.008 0.000 0.801 87 E CB -0.194 29.509 29.700 0.006 0.000 0.743 87 E HN 0.443 nan 8.360 nan 0.000 0.453 88 K N 0.811 121.197 120.400 -0.023 0.000 2.002 88 K HA -0.129 4.192 4.320 0.000 0.000 0.209 88 K C 2.320 178.896 176.600 -0.041 0.000 1.048 88 K CA 1.113 57.386 56.287 -0.024 0.000 0.930 88 K CB -0.183 32.305 32.500 -0.019 0.000 0.714 88 K HN 0.010 nan 8.250 nan 0.000 0.438 89 I N 0.926 121.461 120.570 -0.058 0.000 2.163 89 I HA -0.293 3.877 4.170 0.000 0.000 0.243 89 I C 2.301 178.345 176.117 -0.121 0.000 1.085 89 I CA 1.058 62.304 61.300 -0.090 0.000 1.347 89 I CB -0.244 37.695 38.000 -0.102 0.000 1.044 89 I HN 0.026 nan 8.210 nan 0.000 0.408 90 V N 1.089 120.944 119.914 -0.098 0.000 2.332 90 V HA -0.248 3.873 4.120 0.000 0.000 0.248 90 V C 2.569 178.617 176.094 -0.077 0.000 1.055 90 V CA 2.247 64.488 62.300 -0.098 0.000 1.038 90 V CB -1.431 30.367 31.823 -0.043 0.000 0.651 90 V HN 0.601 nan 8.190 nan 0.000 0.450 91 G N -0.279 108.494 108.800 -0.046 0.000 2.421 91 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 91 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 91 G C 1.728 176.611 174.900 -0.029 0.000 1.171 91 G CA 0.624 45.709 45.100 -0.026 0.000 0.775 91 G HN 0.436 nan 8.290 nan 0.000 0.543 92 R N -0.423 120.053 120.500 -0.040 0.000 2.096 92 R HA 0.071 4.411 4.340 0.000 0.000 0.235 92 R C 2.724 179.005 176.300 -0.031 0.000 1.127 92 R CA 1.248 57.334 56.100 -0.024 0.000 0.968 92 R CB -0.360 29.928 30.300 -0.020 0.000 0.861 92 R HN 0.360 nan 8.270 nan 0.000 0.440 93 M N 0.451 119.971 119.600 -0.133 0.000 2.159 93 M HA -0.155 4.326 4.480 0.000 0.000 0.263 93 M C 1.277 177.568 176.300 -0.016 0.000 1.063 93 M CA 1.424 56.593 55.300 -0.218 0.000 1.110 93 M CB -0.231 31.963 32.600 -0.676 0.000 1.374 93 M HN 0.007 nan 8.290 nan 0.000 0.411 94 D N 0.505 120.888 120.400 -0.028 0.000 2.178 94 D HA -0.091 4.550 4.640 0.000 0.000 0.202 94 D C 1.872 178.193 176.300 0.036 0.000 0.974 94 D CA 1.069 55.080 54.000 0.018 0.000 0.841 94 D CB -0.026 40.779 40.800 0.010 0.000 0.953 94 D HN 0.231 nan 8.370 nan 0.000 0.478 95 I N 0.386 120.974 120.570 0.030 0.000 2.353 95 I HA -0.133 4.037 4.170 0.000 0.000 0.248 95 I C 2.299 178.447 176.117 0.052 0.000 1.119 95 I CA 0.531 61.851 61.300 0.034 0.000 1.417 95 I CB -0.855 37.162 38.000 0.028 0.000 1.078 95 I HN 0.055 nan 8.210 nan 0.000 0.421 96 L N -0.020 121.255 121.223 0.086 0.000 2.156 96 L HA 0.036 4.376 4.340 0.000 0.000 0.208 96 L C 0.537 177.460 176.870 0.088 0.000 1.095 96 L CA 1.496 56.407 54.840 0.119 0.000 0.770 96 L CB -0.218 41.969 42.059 0.212 0.000 0.914 96 L HN 0.059 nan 8.230 nan 0.000 0.439 97 T N 1.063 115.687 114.554 0.117 0.000 2.881 97 T HA 0.336 4.686 4.350 0.000 0.000 0.290 97 T C -0.643 174.080 174.700 0.040 0.000 1.000 97 T CA -0.569 61.562 62.100 0.052 0.000 0.978 97 T CB 2.099 71.042 68.868 0.124 0.000 0.997 97 T HN 0.116 nan 8.240 nan 0.000 0.443 98 R N 2.734 123.227 120.500 -0.010 0.000 2.441 98 R HA 0.280 4.620 4.340 0.000 0.000 0.284 98 R C -0.144 176.158 176.300 0.003 0.000 1.070 98 R CA 0.057 56.157 56.100 0.001 0.000 1.047 98 R CB 0.293 30.584 30.300 -0.015 0.000 1.016 98 R HN 0.802 nan 8.270 nan 0.000 0.477 99 D N 1.836 122.250 120.400 0.023 0.000 3.245 99 D HA -0.334 4.307 4.640 0.000 0.000 0.196 99 D C -0.270 176.045 176.300 0.026 0.000 1.370 99 D CA 1.539 55.550 54.000 0.019 0.000 1.087 99 D CB -0.480 40.320 40.800 -0.001 0.000 0.612 99 D HN 0.944 nan 8.370 nan 0.000 0.704 100 N N 0.496 119.199 118.700 0.006 0.000 2.725 100 N HA -0.213 4.527 4.740 0.000 0.000 0.249 100 N C 0.431 175.970 175.510 0.048 0.000 1.103 100 N CA 0.911 53.971 53.050 0.017 0.000 0.707 100 N CB -1.376 37.119 38.487 0.013 0.000 1.043 100 N HN 0.350 nan 8.380 nan 0.000 0.553 101 N N 1.023 119.736 118.700 0.022 0.000 2.137 101 N HA -0.202 4.538 4.740 0.000 0.000 0.190 101 N C 1.818 177.321 175.510 -0.012 0.000 1.017 101 N CA 1.600 54.655 53.050 0.009 0.000 0.859 101 N CB -0.149 38.338 38.487 -0.001 0.000 1.002 101 N HN 0.577 nan 8.380 nan 0.000 0.428 102 Q N -0.019 119.779 119.800 -0.004 0.000 2.119 102 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 102 Q C 1.885 177.877 176.000 -0.014 0.000 0.972 102 Q CA 1.356 57.154 55.803 -0.009 0.000 0.847 102 Q CB -0.078 28.669 28.738 0.016 0.000 0.903 102 Q HN 0.421 nan 8.270 nan 0.000 0.433 103 A N 1.048 123.889 122.820 0.036 0.000 1.898 103 A HA -0.185 4.135 4.320 0.000 0.000 0.216 103 A C 1.934 179.600 177.584 0.138 0.000 1.181 103 A CA 1.587 53.683 52.037 0.098 0.000 0.620 103 A CB -0.331 18.742 19.000 0.122 0.000 0.819 103 A HN 0.324 nan 8.150 nan 0.000 0.442 104 K N -0.163 120.316 120.400 0.131 0.000 2.057 104 K HA -0.053 4.268 4.320 0.000 0.000 0.207 104 K C 2.305 178.791 176.600 -0.191 0.000 1.049 104 K CA 1.117 57.392 56.287 -0.020 0.000 0.931 104 K CB -0.348 32.129 32.500 -0.039 0.000 0.714 104 K HN 0.432 nan 8.250 nan 0.000 0.440 105 A N 1.132 123.789 122.820 -0.271 0.000 1.883 105 A HA -0.181 4.140 4.320 0.000 0.000 0.217 105 A C 2.245 179.206 177.584 -1.038 0.000 1.186 105 A CA 2.163 53.804 52.037 -0.659 0.000 0.624 105 A CB -1.092 17.563 19.000 -0.576 0.000 0.822 105 A HN 0.276 nan 8.150 nan 0.000 0.444 106 T N -0.217 114.032 114.554 -0.509 0.000 2.684 106 T HA -0.149 4.201 4.350 0.000 0.000 0.267 106 T C 1.875 176.504 174.700 -0.119 0.000 1.036 106 T CA 1.689 63.657 62.100 -0.220 0.000 1.148 106 T CB -0.567 68.301 68.868 0.001 0.000 0.863 106 T HN 0.159 nan 8.240 nan 0.000 0.436 107 V N 2.309 122.166 119.914 -0.095 0.000 2.295 107 V HA -0.203 3.917 4.120 0.000 0.000 0.246 107 V C 2.565 178.626 176.094 -0.056 0.000 1.049 107 V CA 1.955 64.227 62.300 -0.045 0.000 1.024 107 V CB -0.632 31.149 31.823 -0.070 0.000 0.648 107 V HN 0.595 nan 8.190 nan 0.000 0.447 108 D N -0.111 120.209 120.400 -0.134 0.000 2.123 108 D HA -0.221 4.419 4.640 0.000 0.000 0.196 108 D C 2.073 178.520 176.300 0.246 0.000 0.992 108 D CA 1.626 55.626 54.000 0.000 0.000 0.833 108 D CB -0.089 40.663 40.800 -0.080 0.000 0.954 108 D HN 0.374 nan 8.370 nan 0.000 0.455 109 F N 1.658 121.665 119.950 0.095 0.000 2.095 109 F HA -0.051 4.476 4.527 0.000 0.000 0.298 109 F C 2.801 178.642 175.800 0.069 0.000 1.104 109 F CA 0.824 58.864 58.000 0.066 0.000 1.232 109 F CB -1.462 37.557 39.000 0.031 0.000 0.987 109 F HN 0.018 nan 8.300 nan 0.000 0.475 110 A N 0.099 123.061 122.820 0.236 0.000 1.972 110 A HA -0.105 4.215 4.320 0.000 0.000 0.219 110 A C 2.365 179.981 177.584 0.053 0.000 1.169 110 A CA 1.229 53.332 52.037 0.110 0.000 0.635 110 A CB -1.067 17.972 19.000 0.066 0.000 0.810 110 A HN 0.383 nan 8.150 nan 0.000 0.446 111 L N -1.648 119.605 121.223 0.050 0.000 2.017 111 L HA -0.210 4.130 4.340 0.000 0.000 0.208 111 L C 2.588 179.403 176.870 -0.091 0.000 1.073 111 L CA 1.767 56.578 54.840 -0.049 0.000 0.745 111 L CB -0.733 41.269 42.059 -0.096 0.000 0.894 111 L HN 0.468 nan 8.230 nan 0.000 0.432 112 H N -1.167 117.886 119.070 -0.028 0.000 2.387 112 H HA -0.201 4.355 4.556 0.000 0.000 0.299 112 H C 1.894 177.157 175.328 -0.109 0.000 1.090 112 H CA 1.724 57.736 56.048 -0.060 0.000 1.332 112 H CB -0.125 29.627 29.762 -0.017 0.000 1.386 112 H HN 0.330 nan 8.280 nan 0.000 0.516 113 D N -0.137 120.289 120.400 0.043 0.000 2.097 113 D HA -0.133 4.507 4.640 0.000 0.000 0.195 113 D C 2.075 178.325 176.300 -0.083 0.000 0.989 113 D CA 0.545 54.525 54.000 -0.034 0.000 0.827 113 D CB -0.113 40.682 40.800 -0.008 0.000 0.966 113 D HN 0.191 nan 8.370 nan 0.000 0.456 114 L N -0.023 121.144 121.223 -0.093 0.000 2.056 114 L HA -0.057 4.283 4.340 0.000 0.000 0.207 114 L C 2.264 179.002 176.870 -0.220 0.000 1.078 114 L CA 1.290 56.051 54.840 -0.132 0.000 0.749 114 L CB -0.614 41.376 42.059 -0.116 0.000 0.901 114 L HN 0.032 nan 8.230 nan 0.000 0.433 115 V N -0.014 119.728 119.914 -0.286 0.000 2.295 115 V HA -0.202 3.918 4.120 0.000 0.000 0.246 115 V C 2.634 178.414 176.094 -0.523 0.000 1.049 115 V CA 1.756 63.742 62.300 -0.524 0.000 1.024 115 V CB -1.728 29.805 31.823 -0.483 0.000 0.648 115 V HN 0.600 nan 8.190 nan 0.000 0.447 116 G N -0.282 108.358 108.800 -0.266 0.000 2.440 116 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 116 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 116 G C 1.678 176.504 174.900 -0.123 0.000 1.154 116 G CA 0.994 45.998 45.100 -0.160 0.000 0.767 116 G HN 0.476 nan 8.290 nan 0.000 0.552 117 K N -0.207 120.115 120.400 -0.131 0.000 2.057 117 K HA -0.070 4.250 4.320 0.000 0.000 0.207 117 K C 2.588 179.146 176.600 -0.071 0.000 1.049 117 K CA 1.173 57.410 56.287 -0.083 0.000 0.931 117 K CB -0.091 32.363 32.500 -0.077 0.000 0.714 117 K HN 0.121 nan 8.250 nan 0.000 0.440 118 R N 0.495 120.906 120.500 -0.149 0.000 2.092 118 R HA -0.084 4.256 4.340 0.000 0.000 0.231 118 R C 1.483 177.839 176.300 0.093 0.000 1.119 118 R CA 1.516 57.555 56.100 -0.102 0.000 0.970 118 R CB -0.252 29.902 30.300 -0.243 0.000 0.864 118 R HN 0.081 nan 8.270 nan 0.000 0.440 119 F N -0.446 119.485 119.950 -0.032 0.000 2.776 119 F HA 0.392 4.919 4.527 0.000 0.000 0.300 119 F C 1.442 177.224 175.800 -0.031 0.000 1.116 119 F CA 0.217 58.200 58.000 -0.029 0.000 1.375 119 F CB -0.365 38.616 39.000 -0.033 0.000 1.109 119 F HN 0.300 nan 8.300 nan 0.000 0.585 120 G N 1.255 110.132 108.800 0.130 0.000 2.198 120 G HA2 -0.096 3.864 3.960 0.000 0.000 0.257 120 G HA3 -0.096 3.864 3.960 0.000 0.000 0.257 120 G C -0.144 174.778 174.900 0.036 0.000 1.042 120 G CA 0.278 45.414 45.100 0.059 0.000 0.791 120 G HN 0.608 nan 8.290 nan 0.000 0.502 121 V N -3.950 115.977 119.914 0.022 0.000 3.007 121 V HA 0.934 5.054 4.120 0.000 0.000 0.311 121 V C -2.542 173.466 176.094 -0.142 0.000 1.120 121 V CA -2.988 59.288 62.300 -0.041 0.000 0.980 121 V CB 2.421 34.246 31.823 0.003 0.000 1.033 121 V HN 0.032 nan 8.190 nan 0.000 0.429 122 P HA 0.255 nan 4.420 nan 0.000 0.272 122 P C 1.026 178.033 177.300 -0.488 0.000 1.223 122 P CA -0.049 62.793 63.100 -0.430 0.000 0.784 122 P CB 1.005 32.220 31.700 -0.808 0.000 0.923 123 V N 1.922 121.468 119.914 -0.614 0.000 2.469 123 V HA -0.275 3.845 4.120 0.000 0.000 0.251 123 V C 1.946 177.954 176.094 -0.143 0.000 1.064 123 V CA 2.058 64.087 62.300 -0.453 0.000 1.066 123 V CB -1.699 29.710 31.823 -0.690 0.000 0.667 123 V HN 0.628 nan 8.190 nan 0.000 0.461 124 Y N 0.221 120.617 120.300 0.161 0.000 2.384 124 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 124 Y C 2.246 178.218 175.900 0.120 0.000 1.152 124 Y CA 0.911 59.134 58.100 0.206 0.000 1.258 124 Y CB -1.013 37.596 38.460 0.249 0.000 0.979 124 Y HN 0.211 nan 8.280 nan 0.000 0.549 125 Q N 0.844 120.685 119.800 0.068 0.000 2.230 125 Q HA 0.021 4.362 4.340 0.000 0.000 0.202 125 Q C 2.148 178.219 176.000 0.119 0.000 0.963 125 Q CA 1.143 57.017 55.803 0.118 0.000 0.866 125 Q CB -0.192 28.543 28.738 -0.006 0.000 0.931 125 Q HN 0.635 nan 8.270 nan 0.000 0.452 126 L N -0.286 121.000 121.223 0.105 0.000 2.418 126 L HA 0.030 4.370 4.340 0.000 0.000 0.218 126 L C 1.605 178.571 176.870 0.160 0.000 1.125 126 L CA 0.272 55.197 54.840 0.141 0.000 0.835 126 L CB -0.029 42.125 42.059 0.158 0.000 0.953 126 L HN 0.083 nan 8.230 nan 0.000 0.454 127 L N -0.330 120.991 121.223 0.163 0.000 2.653 127 L HA 0.313 4.653 4.340 0.000 0.000 0.231 127 L C 1.124 178.081 176.870 0.146 0.000 1.153 127 L CA 0.394 55.327 54.840 0.156 0.000 0.933 127 L CB 0.082 42.230 42.059 0.149 0.000 1.175 127 L HN 0.392 nan 8.230 nan 0.000 0.473 128 G N -0.720 108.165 108.800 0.142 0.000 2.175 128 G HA2 0.007 3.967 3.960 0.000 0.000 0.182 128 G HA3 0.007 3.967 3.960 0.000 0.000 0.182 128 G C 0.517 175.492 174.900 0.125 0.000 1.003 128 G CA -0.258 44.914 45.100 0.120 0.000 0.666 128 G HN 0.769 nan 8.290 nan 0.000 0.506 129 G N -0.686 108.222 108.800 0.180 0.000 2.707 129 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 129 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 129 G C -0.266 174.711 174.900 0.128 0.000 1.315 129 G CA 0.249 45.467 45.100 0.197 0.000 0.832 129 G HN 1.065 nan 8.290 nan 0.000 0.573 130 K N 0.720 121.130 120.400 0.016 0.000 2.171 130 K HA 0.387 4.707 4.320 0.000 0.000 0.274 130 K C 1.668 178.188 176.600 -0.133 0.000 1.110 130 K CA 0.428 56.571 56.287 -0.239 0.000 0.952 130 K CB -0.333 31.837 32.500 -0.549 0.000 1.309 130 K HN 0.506 nan 8.250 nan 0.000 0.414 131 T N 3.656 118.157 114.554 -0.089 0.000 2.777 131 T HA -0.061 4.290 4.350 0.000 0.000 0.266 131 T C 0.946 175.586 174.700 -0.101 0.000 1.040 131 T CA 1.001 63.061 62.100 -0.068 0.000 1.141 131 T CB -0.204 68.641 68.868 -0.039 0.000 0.868 131 T HN 0.674 nan 8.240 nan 0.000 0.444 132 I N -1.231 119.259 120.570 -0.135 0.000 2.689 132 I HA 0.645 4.815 4.170 0.000 0.000 0.299 132 I C 0.784 176.787 176.117 -0.190 0.000 1.059 132 I CA -1.008 60.202 61.300 -0.150 0.000 1.055 132 I CB 2.287 40.199 38.000 -0.147 0.000 1.243 132 I HN -0.309 nan 8.210 nan 0.000 0.425 133 E N 2.850 122.942 120.200 -0.180 0.000 2.072 133 E HA -0.051 4.299 4.350 0.000 0.000 0.191 133 E C 0.182 176.637 176.600 -0.241 0.000 0.985 133 E CA 1.440 57.734 56.400 -0.177 0.000 0.801 133 E CB 0.230 29.853 29.700 -0.128 0.000 0.750 133 E HN 0.714 nan 8.360 nan 0.000 0.452 134 R N -1.016 119.279 120.500 -0.341 0.000 2.799 134 R HA 0.552 4.892 4.340 0.000 0.000 0.270 134 R C -1.005 175.115 176.300 -0.302 0.000 1.010 134 R CA -0.758 55.016 56.100 -0.543 0.000 0.916 134 R CB 0.780 30.445 30.300 -1.059 0.000 1.228 134 R HN -0.140 nan 8.270 nan 0.000 0.469 135 I N 2.263 122.683 120.570 -0.250 0.000 2.355 135 I HA 0.343 4.513 4.170 0.000 0.000 0.288 135 I C -2.139 173.943 176.117 -0.059 0.000 0.999 135 I CA -2.647 58.579 61.300 -0.122 0.000 1.163 135 I CB 2.042 39.958 38.000 -0.140 0.000 1.316 135 I HN 0.374 nan 8.210 nan 0.000 0.454 136 P HA 0.213 nan 4.420 nan 0.000 0.271 136 P C -0.916 176.200 177.300 -0.308 0.000 1.216 136 P CA 0.053 62.817 63.100 -0.559 0.000 0.771 136 P CB 1.123 32.288 31.700 -0.892 0.000 0.864 137 L N 2.221 123.336 121.223 -0.181 0.000 2.319 137 L HA 0.797 5.137 4.340 0.000 0.000 0.267 137 L C 0.992 177.841 176.870 -0.035 0.000 1.011 137 L CA -0.691 54.151 54.840 0.004 0.000 0.818 137 L CB 2.155 44.307 42.059 0.155 0.000 1.316 137 L HN 0.430 nan 8.230 nan 0.000 0.432 138 G N 0.793 109.273 108.800 -0.534 0.000 2.630 138 G HA2 0.744 4.704 3.960 0.000 0.000 0.296 138 G HA3 0.744 4.704 3.960 0.000 0.000 0.296 138 G C -1.988 172.426 174.900 -0.809 0.000 1.285 138 G CA -0.392 43.705 45.100 -1.671 0.000 0.958 138 G HN 0.268 nan 8.290 nan 0.000 0.479 139 L N -0.111 120.735 121.223 -0.628 0.000 2.434 139 L HA 0.629 4.969 4.340 0.000 0.000 0.260 139 L C -0.356 176.419 176.870 -0.159 0.000 0.983 139 L CA -0.694 53.936 54.840 -0.351 0.000 0.820 139 L CB 2.484 44.158 42.059 -0.641 0.000 1.361 139 L HN 0.381 nan 8.230 nan 0.000 0.410 140 V N 4.069 123.962 119.914 -0.034 0.000 2.567 140 V HA 0.455 4.576 4.120 0.000 0.000 0.289 140 V C 0.209 176.231 176.094 -0.119 0.000 1.049 140 V CA -0.670 61.584 62.300 -0.075 0.000 0.969 140 V CB 1.306 33.093 31.823 -0.060 0.000 0.995 140 V HN 0.531 nan 8.190 nan 0.000 0.471 141 L N 2.937 124.073 121.223 -0.145 0.000 2.375 141 L HA 0.695 5.035 4.340 0.000 0.000 0.268 141 L C 0.971 177.753 176.870 -0.147 0.000 1.058 141 L CA -0.399 54.356 54.840 -0.141 0.000 0.803 141 L CB 0.929 42.912 42.059 -0.126 0.000 1.212 141 L HN 0.770 nan 8.230 nan 0.000 0.451 142 G N 0.027 108.747 108.800 -0.134 0.000 2.476 142 G HA2 0.532 4.492 3.960 0.000 0.000 0.286 142 G HA3 0.532 4.492 3.960 0.000 0.000 0.286 142 G C -0.117 174.723 174.900 -0.099 0.000 1.177 142 G CA -0.250 44.774 45.100 -0.126 0.000 0.870 142 G HN 0.801 nan 8.290 nan 0.000 0.528 143 A N -0.547 122.220 122.820 -0.089 0.000 2.409 143 A HA 0.775 5.095 4.320 0.000 0.000 0.246 143 A C 1.024 178.571 177.584 -0.062 0.000 1.099 143 A CA 0.921 52.914 52.037 -0.072 0.000 0.789 143 A CB 0.076 19.037 19.000 -0.065 0.000 1.053 143 A HN 2.418 nan 8.150 nan 0.000 0.503 144 G N -0.823 107.945 108.800 -0.054 0.000 2.362 144 G HA2 0.367 4.327 3.960 0.000 0.000 0.288 144 G HA3 0.367 4.327 3.960 0.000 0.000 0.288 144 G C -1.308 173.566 174.900 -0.043 0.000 1.305 144 G CA -0.773 44.299 45.100 -0.046 0.000 0.910 144 G HN 0.705 nan 8.290 nan 0.000 0.518 145 E N 1.291 121.469 120.200 -0.038 0.000 2.373 145 E HA 0.224 4.574 4.350 0.000 0.000 0.267 145 E C -1.225 175.350 176.600 -0.042 0.000 1.032 145 E CA -1.358 55.021 56.400 -0.036 0.000 0.889 145 E CB 1.500 31.182 29.700 -0.030 0.000 0.984 145 E HN 0.203 nan 8.360 nan 0.000 0.425 146 P HA -0.193 nan 4.420 nan 0.000 0.217 146 P C 0.714 177.985 177.300 -0.049 0.000 1.148 146 P CA 1.433 64.502 63.100 -0.053 0.000 0.828 146 P CB 0.404 32.070 31.700 -0.056 0.000 0.783 147 E N -0.059 120.118 120.200 -0.039 0.000 2.072 147 E HA -0.093 4.258 4.350 0.000 0.000 0.191 147 E C 2.268 178.847 176.600 -0.036 0.000 0.985 147 E CA 1.123 57.502 56.400 -0.034 0.000 0.801 147 E CB -0.468 29.216 29.700 -0.027 0.000 0.750 147 E HN 0.197 nan 8.360 nan 0.000 0.452 148 A N 1.248 124.046 122.820 -0.037 0.000 1.877 148 A HA -0.134 4.186 4.320 0.000 0.000 0.216 148 A C 2.541 180.097 177.584 -0.047 0.000 1.186 148 A CA 1.186 53.200 52.037 -0.039 0.000 0.620 148 A CB -0.704 18.274 19.000 -0.038 0.000 0.822 148 A HN 0.109 nan 8.150 nan 0.000 0.443 149 V N -0.041 119.841 119.914 -0.053 0.000 2.407 149 V HA -0.249 3.872 4.120 0.000 0.000 0.248 149 V C 2.973 179.030 176.094 -0.062 0.000 1.055 149 V CA 1.880 64.142 62.300 -0.063 0.000 1.049 149 V CB -1.311 30.471 31.823 -0.070 0.000 0.662 149 V HN 0.609 nan 8.190 nan 0.000 0.455 150 A N -0.279 122.508 122.820 -0.054 0.000 1.930 150 A HA -0.195 4.125 4.320 0.000 0.000 0.217 150 A C 2.202 179.761 177.584 -0.041 0.000 1.175 150 A CA 1.632 53.641 52.037 -0.048 0.000 0.627 150 A CB -0.373 18.602 19.000 -0.042 0.000 0.815 150 A HN 0.614 nan 8.150 nan 0.000 0.443 151 E N -0.551 119.626 120.200 -0.038 0.000 2.047 151 E HA -0.225 4.125 4.350 0.000 0.000 0.191 151 E C 2.050 178.627 176.600 -0.038 0.000 0.987 151 E CA 1.252 57.632 56.400 -0.033 0.000 0.799 151 E CB -0.185 29.497 29.700 -0.029 0.000 0.752 151 E HN 0.820 nan 8.360 nan 0.000 0.449 152 E N 0.860 121.030 120.200 -0.049 0.000 2.118 152 E HA -0.237 4.113 4.350 0.000 0.000 0.195 152 E C 2.002 178.561 176.600 -0.069 0.000 0.992 152 E CA 1.124 57.488 56.400 -0.061 0.000 0.804 152 E CB -0.067 29.590 29.700 -0.072 0.000 0.741 152 E HN 0.229 nan 8.360 nan 0.000 0.458 153 A N 0.945 123.726 122.820 -0.065 0.000 1.877 153 A HA -0.154 4.166 4.320 0.000 0.000 0.216 153 A C 2.213 179.772 177.584 -0.042 0.000 1.186 153 A CA 1.342 53.342 52.037 -0.063 0.000 0.620 153 A CB -0.690 18.277 19.000 -0.055 0.000 0.822 153 A HN 0.332 nan 8.150 nan 0.000 0.443 154 L N -0.840 120.364 121.223 -0.031 0.000 2.083 154 L HA -0.186 4.155 4.340 0.000 0.000 0.209 154 L C 3.063 179.926 176.870 -0.011 0.000 1.083 154 L CA 1.014 55.844 54.840 -0.017 0.000 0.752 154 L CB -0.567 41.484 42.059 -0.014 0.000 0.899 154 L HN 0.443 nan 8.230 nan 0.000 0.433 155 A N -0.319 122.490 122.820 -0.018 0.000 1.930 155 A HA -0.120 4.201 4.320 0.000 0.000 0.217 155 A C 2.357 179.945 177.584 0.007 0.000 1.175 155 A CA 1.513 53.545 52.037 -0.008 0.000 0.627 155 A CB -0.719 18.270 19.000 -0.019 0.000 0.815 155 A HN 0.172 nan 8.150 nan 0.000 0.443 156 V N 0.214 120.111 119.914 -0.028 0.000 2.261 156 V HA -0.275 3.845 4.120 0.000 0.000 0.246 156 V C 2.578 178.730 176.094 0.097 0.000 1.047 156 V CA 2.096 64.375 62.300 -0.034 0.000 1.015 156 V CB -0.778 30.945 31.823 -0.166 0.000 0.642 156 V HN 0.582 nan 8.190 nan 0.000 0.446 157 L N -0.807 120.436 121.223 0.034 0.000 2.083 157 L HA -0.166 4.174 4.340 0.000 0.000 0.209 157 L C 2.737 179.618 176.870 0.018 0.000 1.083 157 L CA 1.522 56.378 54.840 0.026 0.000 0.752 157 L CB -0.603 41.459 42.059 0.005 0.000 0.899 157 L HN 0.211 nan 8.230 nan 0.000 0.433 158 R N -0.055 120.459 120.500 0.023 0.000 2.096 158 R HA -0.213 4.127 4.340 0.000 0.000 0.235 158 R C 2.203 178.517 176.300 0.023 0.000 1.127 158 R CA 1.401 57.511 56.100 0.016 0.000 0.968 158 R CB -0.104 30.205 30.300 0.015 0.000 0.861 158 R HN 0.213 nan 8.270 nan 0.000 0.440 159 E N -0.892 119.351 120.200 0.073 0.000 2.204 159 E HA -0.103 4.247 4.350 0.000 0.000 0.194 159 E C 0.902 177.471 176.600 -0.052 0.000 0.989 159 E CA 1.409 57.858 56.400 0.082 0.000 0.824 159 E CB 0.197 30.060 29.700 0.271 0.000 0.756 159 E HN 0.455 nan 8.360 nan 0.000 0.477 160 G N -1.731 107.010 108.800 -0.098 0.000 2.205 160 G HA2 -0.197 3.764 3.960 0.000 0.000 0.180 160 G HA3 -0.197 3.764 3.960 0.000 0.000 0.180 160 G C -0.027 174.527 174.900 -0.577 0.000 1.004 160 G CA -0.208 44.714 45.100 -0.296 0.000 0.670 160 G HN 0.135 nan 8.290 nan 0.000 0.496 161 F N 1.513 121.264 119.950 -0.332 0.000 2.553 161 F HA 0.355 4.882 4.527 0.000 0.000 0.356 161 F C 1.941 177.458 175.800 -0.471 0.000 1.142 161 F CA 0.475 58.246 58.000 -0.381 0.000 1.322 161 F CB 0.518 39.360 39.000 -0.264 0.000 1.126 161 F HN 0.107 nan 8.300 nan 0.000 0.599 162 H N 2.212 121.223 119.070 -0.098 0.000 2.551 162 H HA 0.107 4.663 4.556 0.000 0.000 0.266 162 H C -0.376 175.058 175.328 0.177 0.000 0.964 162 H CA 0.673 56.717 56.048 -0.006 0.000 1.180 162 H CB 0.104 29.861 29.762 -0.008 0.000 1.408 162 H HN 0.470 nan 8.280 nan 0.000 0.563 163 F N -1.815 118.248 119.950 0.188 0.000 2.741 163 F HA 0.545 5.072 4.527 0.000 0.000 0.311 163 F C -1.935 173.887 175.800 0.036 0.000 1.149 163 F CA -1.481 56.600 58.000 0.136 0.000 0.930 163 F CB 0.988 40.127 39.000 0.232 0.000 1.312 163 F HN -0.360 nan 8.300 nan 0.000 0.450 164 V N 2.111 122.192 119.914 0.278 0.000 2.487 164 V HA 0.528 4.649 4.120 0.000 0.000 0.298 164 V C -0.693 175.303 176.094 -0.163 0.000 1.028 164 V CA -0.804 61.512 62.300 0.026 0.000 0.860 164 V CB 1.601 33.408 31.823 -0.027 0.000 0.991 164 V HN 0.887 nan 8.190 nan 0.000 0.427 165 K N 5.119 125.351 120.400 -0.281 0.000 2.259 165 K HA 0.810 5.130 4.320 0.000 0.000 0.252 165 K C -1.585 174.817 176.600 -0.330 0.000 0.936 165 K CA -0.656 55.256 56.287 -0.625 0.000 0.810 165 K CB 1.672 33.772 32.500 -0.667 0.000 1.143 165 K HN 0.625 nan 8.250 nan 0.000 0.427 166 L N 2.977 124.023 121.223 -0.296 0.000 2.341 166 L HA 0.522 4.862 4.340 0.000 0.000 0.267 166 L C -0.428 176.360 176.870 -0.136 0.000 1.009 166 L CA -1.171 53.565 54.840 -0.173 0.000 0.819 166 L CB 1.993 43.973 42.059 -0.132 0.000 1.323 166 L HN 0.533 nan 8.230 nan 0.000 0.425 167 K N 1.442 121.774 120.400 -0.113 0.000 2.183 167 K HA 0.571 4.891 4.320 0.000 0.000 0.274 167 K C -0.376 176.170 176.600 -0.090 0.000 1.009 167 K CA -0.518 55.708 56.287 -0.101 0.000 0.888 167 K CB 1.806 34.247 32.500 -0.098 0.000 1.078 167 K HN 0.679 nan 8.250 nan 0.000 0.459 168 A N 2.895 125.651 122.820 -0.106 0.000 2.650 168 A HA 0.272 4.592 4.320 0.000 0.000 0.320 168 A C 1.109 178.655 177.584 -0.064 0.000 1.466 168 A CA -0.363 51.634 52.037 -0.067 0.000 1.099 168 A CB -0.098 18.838 19.000 -0.107 0.000 1.136 168 A HN 0.969 nan 8.150 nan 0.000 0.532 169 G N 1.613 110.392 108.800 -0.034 0.000 2.404 169 G HA2 0.415 4.375 3.960 0.000 0.000 0.214 169 G HA3 0.415 4.375 3.960 0.000 0.000 0.214 169 G C 1.018 175.933 174.900 0.024 0.000 1.189 169 G CA 0.760 45.840 45.100 -0.033 0.000 0.789 169 G HN 2.113 nan 8.290 nan 0.000 0.533 170 G N -0.445 108.393 108.800 0.063 0.000 2.570 170 G HA2 0.191 4.151 3.960 0.000 0.000 0.686 170 G HA3 0.191 4.151 3.960 0.000 0.000 0.686 170 G C -2.298 172.627 174.900 0.042 0.000 1.257 170 G CA -0.258 44.898 45.100 0.094 0.000 0.846 170 G HN 0.500 nan 8.290 nan 0.000 0.627 171 P HA 0.389 nan 4.420 nan 0.000 0.297 171 P C 1.460 178.778 177.300 0.030 0.000 1.303 171 P CA -0.490 62.630 63.100 0.033 0.000 0.753 171 P CB 0.543 32.247 31.700 0.007 0.000 1.281 172 L N 0.129 121.348 121.223 -0.007 0.000 2.021 172 L HA -0.209 4.131 4.340 0.000 0.000 0.215 172 L C 2.193 179.062 176.870 -0.002 0.000 1.074 172 L CA 2.131 56.958 54.840 -0.023 0.000 0.760 172 L CB -1.093 40.919 42.059 -0.079 0.000 0.889 172 L HN 0.198 nan 8.230 nan 0.000 0.433 173 K N -0.082 120.314 120.400 -0.006 0.000 2.063 173 K HA -0.118 4.202 4.320 0.000 0.000 0.208 173 K C 2.103 178.703 176.600 -0.000 0.000 1.048 173 K CA 1.543 57.829 56.287 -0.002 0.000 0.928 173 K CB -0.779 31.718 32.500 -0.005 0.000 0.713 173 K HN 0.560 nan 8.250 nan 0.000 0.442 174 A N 1.806 124.627 122.820 0.002 0.000 1.898 174 A HA -0.165 4.155 4.320 0.000 0.000 0.216 174 A C 1.816 179.398 177.584 -0.004 0.000 1.181 174 A CA 1.731 53.766 52.037 -0.003 0.000 0.620 174 A CB -0.334 18.666 19.000 0.001 0.000 0.819 174 A HN 0.209 nan 8.150 nan 0.000 0.442 175 D N 0.186 120.599 120.400 0.022 0.000 2.117 175 D HA -0.123 4.517 4.640 0.000 0.000 0.197 175 D C 1.902 178.198 176.300 -0.007 0.000 0.987 175 D CA 1.189 55.208 54.000 0.032 0.000 0.829 175 D CB -0.364 40.502 40.800 0.111 0.000 0.961 175 D HN 0.517 nan 8.370 nan 0.000 0.460 176 I N 1.369 121.941 120.570 0.003 0.000 2.163 176 I HA -0.292 3.878 4.170 0.000 0.000 0.243 176 I C 2.559 178.608 176.117 -0.114 0.000 1.085 176 I CA 1.201 62.491 61.300 -0.016 0.000 1.347 176 I CB -0.278 37.755 38.000 0.054 0.000 1.044 176 I HN -0.072 nan 8.210 nan 0.000 0.408 177 A N 0.479 123.258 122.820 -0.068 0.000 1.908 177 A HA -0.284 4.036 4.320 0.000 0.000 0.218 177 A C 2.418 179.930 177.584 -0.120 0.000 1.181 177 A CA 2.046 54.034 52.037 -0.082 0.000 0.627 177 A CB -0.703 18.270 19.000 -0.044 0.000 0.818 177 A HN 0.479 nan 8.150 nan 0.000 0.445 178 M N -0.274 119.265 119.600 -0.102 0.000 2.065 178 M HA -0.156 4.324 4.480 0.000 0.000 0.259 178 M C 1.989 178.194 176.300 -0.158 0.000 1.069 178 M CA 2.364 57.600 55.300 -0.105 0.000 1.110 178 M CB -0.299 32.255 32.600 -0.077 0.000 1.328 178 M HN 0.205 nan 8.290 nan 0.000 0.405 179 V N 0.999 120.789 119.914 -0.207 0.000 2.287 179 V HA -0.271 3.849 4.120 0.000 0.000 0.248 179 V C 2.731 178.525 176.094 -0.501 0.000 1.053 179 V CA 2.015 64.136 62.300 -0.299 0.000 1.027 179 V CB -1.622 30.025 31.823 -0.294 0.000 0.646 179 V HN 0.685 nan 8.190 nan 0.000 0.447 180 A N 0.010 122.403 122.820 -0.711 0.000 1.877 180 A HA -0.277 4.043 4.320 0.000 0.000 0.216 180 A C 2.213 179.648 177.584 -0.248 0.000 1.186 180 A CA 2.181 53.810 52.037 -0.681 0.000 0.620 180 A CB -0.558 18.182 19.000 -0.433 0.000 0.822 180 A HN 0.585 nan 8.150 nan 0.000 0.443 181 E N -0.069 120.026 120.200 -0.175 0.000 2.051 181 E HA -0.131 4.219 4.350 0.000 0.000 0.192 181 E C 1.825 178.376 176.600 -0.082 0.000 0.991 181 E CA 1.765 58.109 56.400 -0.095 0.000 0.799 181 E CB -0.435 29.219 29.700 -0.078 0.000 0.748 181 E HN 0.238 nan 8.360 nan 0.000 0.449 182 V N 0.723 120.577 119.914 -0.101 0.000 2.295 182 V HA -0.258 3.862 4.120 0.000 0.000 0.246 182 V C 2.573 178.636 176.094 -0.052 0.000 1.049 182 V CA 2.181 64.437 62.300 -0.074 0.000 1.024 182 V CB -0.679 31.094 31.823 -0.083 0.000 0.648 182 V HN 0.254 nan 8.190 nan 0.000 0.447 183 R N 0.455 120.916 120.500 -0.065 0.000 2.105 183 R HA -0.176 4.164 4.340 0.000 0.000 0.239 183 R C 2.384 178.695 176.300 0.018 0.000 1.135 183 R CA 1.816 57.912 56.100 -0.006 0.000 0.967 183 R CB -0.487 29.827 30.300 0.023 0.000 0.861 183 R HN 0.457 nan 8.270 nan 0.000 0.442 184 R N -0.487 120.014 120.500 0.002 0.000 2.066 184 R HA -0.047 4.293 4.340 0.000 0.000 0.232 184 R C 2.042 178.347 176.300 0.009 0.000 1.131 184 R CA 1.499 57.610 56.100 0.018 0.000 0.955 184 R CB -0.360 29.946 30.300 0.010 0.000 0.851 184 R HN 0.338 nan 8.270 nan 0.000 0.432 185 A N 0.415 123.231 122.820 -0.006 0.000 1.930 185 A HA -0.107 4.213 4.320 0.000 0.000 0.217 185 A C 2.142 179.725 177.584 -0.000 0.000 1.175 185 A CA 1.656 53.690 52.037 -0.006 0.000 0.627 185 A CB -0.477 18.513 19.000 -0.017 0.000 0.815 185 A HN 0.347 nan 8.150 nan 0.000 0.443 186 V N -3.676 116.240 119.914 0.002 0.000 2.951 186 V HA 0.501 4.621 4.120 0.000 0.000 0.255 186 V C 1.179 177.286 176.094 0.021 0.000 1.088 186 V CA 0.518 62.824 62.300 0.010 0.000 1.109 186 V CB -1.397 30.432 31.823 0.010 0.000 0.724 186 V HN 1.759 nan 8.190 nan 0.000 0.471 187 G N 0.295 109.112 108.800 0.027 0.000 2.612 187 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 187 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 187 G C -0.359 174.568 174.900 0.045 0.000 1.274 187 G CA 0.017 45.137 45.100 0.033 0.000 0.849 187 G HN 0.209 nan 8.290 nan 0.000 0.595 188 D N -0.232 120.195 120.400 0.045 0.000 2.234 188 D HA 0.010 4.650 4.640 0.000 0.000 0.205 188 D C 1.439 177.771 176.300 0.053 0.000 0.962 188 D CA 1.014 55.045 54.000 0.052 0.000 0.855 188 D CB 0.109 40.936 40.800 0.045 0.000 0.951 188 D HN 0.449 nan 8.370 nan 0.000 0.500 189 D N 0.597 121.026 120.400 0.048 0.000 2.319 189 D HA 0.020 4.661 4.640 0.000 0.000 0.230 189 D C 0.071 176.409 176.300 0.063 0.000 1.094 189 D CA 0.111 54.142 54.000 0.052 0.000 0.856 189 D CB 0.948 41.774 40.800 0.044 0.000 0.915 189 D HN 0.011 nan 8.370 nan 0.000 0.517 190 V N 1.420 121.374 119.914 0.067 0.000 2.439 190 V HA 0.030 4.150 4.120 0.000 0.000 0.282 190 V C 0.471 176.630 176.094 0.109 0.000 1.039 190 V CA -0.951 61.398 62.300 0.082 0.000 0.913 190 V CB 1.968 33.830 31.823 0.066 0.000 0.983 190 V HN -0.047 nan 8.190 nan 0.000 0.460 191 D N 4.426 124.916 120.400 0.151 0.000 2.346 191 D HA 0.174 4.814 4.640 0.000 0.000 0.267 191 D C -0.725 175.710 176.300 0.225 0.000 1.320 191 D CA 0.102 54.219 54.000 0.194 0.000 0.951 191 D CB 0.678 41.634 40.800 0.261 0.000 1.079 191 D HN 0.347 nan 8.370 nan 0.000 0.509 192 L N 5.972 127.304 121.223 0.182 0.000 2.385 192 L HA 0.662 5.002 4.340 0.000 0.000 0.273 192 L C -1.399 175.590 176.870 0.197 0.000 0.990 192 L CA -0.684 54.232 54.840 0.127 0.000 0.821 192 L CB 1.318 43.417 42.059 0.067 0.000 1.279 192 L HN 0.265 nan 8.230 nan 0.000 0.412 193 F N 4.011 123.946 119.950 -0.026 0.000 2.711 193 F HA 0.823 5.350 4.527 0.001 0.000 0.313 193 F C -1.255 174.514 175.800 -0.051 0.000 1.141 193 F CA -1.258 56.702 58.000 -0.067 0.000 0.941 193 F CB 1.040 39.939 39.000 -0.169 0.000 1.349 193 F HN 0.489 nan 8.300 nan 0.000 0.464 194 I N -0.458 120.217 120.570 0.175 0.000 2.740 194 I HA 0.678 4.848 4.170 0.000 0.000 0.303 194 I C -1.694 174.475 176.117 0.087 0.000 1.044 194 I CA -0.703 60.619 61.300 0.036 0.000 1.064 194 I CB 2.118 40.134 38.000 0.027 0.000 1.249 194 I HN 0.600 nan 8.210 nan 0.000 0.433 195 D N 4.359 124.752 120.400 -0.012 0.000 2.408 195 D HA 0.403 5.044 4.640 0.000 0.000 0.243 195 D C 0.411 176.622 176.300 -0.149 0.000 1.075 195 D CA -0.505 53.483 54.000 -0.020 0.000 0.832 195 D CB 1.857 42.666 40.800 0.015 0.000 1.162 195 D HN 0.526 nan 8.370 nan 0.000 0.515 196 I N 1.965 122.383 120.570 -0.252 0.000 3.645 196 I HA 0.022 4.192 4.170 0.000 0.000 0.300 196 I C 0.613 176.516 176.117 -0.357 0.000 1.260 196 I CA 0.095 61.094 61.300 -0.502 0.000 1.365 196 I CB -0.850 36.579 38.000 -0.951 0.000 1.077 196 I HN 0.496 nan 8.210 nan 0.000 0.439 197 N N 1.678 120.288 118.700 -0.150 0.000 2.747 197 N HA -0.185 4.556 4.740 0.000 0.000 0.249 197 N C 1.103 176.590 175.510 -0.038 0.000 1.107 197 N CA 1.010 54.056 53.050 -0.005 0.000 0.707 197 N CB -1.591 36.846 38.487 -0.083 0.000 1.054 197 N HN 0.615 nan 8.380 nan 0.000 0.555 198 G N -1.044 107.692 108.800 -0.107 0.000 2.249 198 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 198 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 198 G C 0.938 175.767 174.900 -0.119 0.000 1.036 198 G CA 0.920 45.963 45.100 -0.096 0.000 0.824 198 G HN 1.007 nan 8.290 nan 0.000 0.504 199 A N -1.341 121.331 122.820 -0.246 0.000 2.218 199 A HA 0.468 4.788 4.320 0.000 0.000 0.209 199 A C 0.895 178.495 177.584 0.026 0.000 1.168 199 A CA 0.458 52.391 52.037 -0.175 0.000 0.804 199 A CB 0.028 18.864 19.000 -0.273 0.000 0.834 199 A HN 0.514 nan 8.150 nan 0.000 0.482 200 W N 0.660 121.941 121.300 -0.030 0.000 2.516 200 W HA 0.491 5.151 4.660 0.000 0.000 0.343 200 W C 0.457 176.967 176.519 -0.015 0.000 1.094 200 W CA -0.801 56.528 57.345 -0.026 0.000 1.250 200 W CB 0.440 29.876 29.460 -0.039 0.000 1.308 200 W HN 0.152 nan 8.180 nan 0.000 0.588 201 T N -1.285 113.412 114.554 0.237 0.000 2.874 201 T HA 0.080 4.430 4.350 0.000 0.000 0.281 201 T C 0.776 175.569 174.700 0.154 0.000 0.994 201 T CA -0.274 61.924 62.100 0.163 0.000 1.015 201 T CB 1.011 69.954 68.868 0.125 0.000 1.028 201 T HN 0.381 nan 8.240 nan 0.000 0.523 202 Y N 1.790 122.118 120.300 0.047 0.000 2.151 202 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 202 Y C 2.308 178.208 175.900 -0.000 0.000 1.166 202 Y CA 2.661 60.779 58.100 0.029 0.000 1.163 202 Y CB -0.496 37.977 38.460 0.020 0.000 0.974 202 Y HN 0.855 nan 8.280 nan 0.000 0.511 203 D N -0.557 119.817 120.400 -0.044 0.000 2.144 203 D HA -0.228 4.412 4.640 0.000 0.000 0.199 203 D C 1.851 177.992 176.300 -0.265 0.000 0.984 203 D CA 1.596 55.501 54.000 -0.158 0.000 0.834 203 D CB -0.829 39.957 40.800 -0.025 0.000 0.955 203 D HN 0.524 nan 8.370 nan 0.000 0.465 204 Q N 0.485 120.134 119.800 -0.252 0.000 2.061 204 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 204 Q C 2.447 178.029 176.000 -0.696 0.000 0.984 204 Q CA 1.861 57.383 55.803 -0.469 0.000 0.846 204 Q CB -0.229 28.210 28.738 -0.498 0.000 0.902 204 Q HN 0.440 nan 8.270 nan 0.000 0.421 205 A N 0.859 123.417 122.820 -0.437 0.000 1.851 205 A HA -0.219 4.101 4.320 0.000 0.000 0.216 205 A C 2.035 179.429 177.584 -0.317 0.000 1.195 205 A CA 1.444 53.333 52.037 -0.247 0.000 0.622 205 A CB -0.923 18.113 19.000 0.059 0.000 0.831 205 A HN 0.370 nan 8.150 nan 0.000 0.444 206 L N -0.119 120.860 121.223 -0.408 0.000 2.013 206 L HA -0.179 4.161 4.340 0.000 0.000 0.212 206 L C 2.536 179.259 176.870 -0.245 0.000 1.073 206 L CA 2.925 57.563 54.840 -0.335 0.000 0.753 206 L CB -1.178 40.620 42.059 -0.434 0.000 0.890 206 L HN 0.435 nan 8.230 nan 0.000 0.432 207 T N -1.366 113.019 114.554 -0.282 0.000 2.674 207 T HA -0.154 4.196 4.350 0.000 0.000 0.265 207 T C 1.699 176.257 174.700 -0.236 0.000 1.039 207 T CA 1.987 63.948 62.100 -0.231 0.000 1.150 207 T CB -0.484 68.245 68.868 -0.233 0.000 0.864 207 T HN 0.456 nan 8.240 nan 0.000 0.427 208 T N 2.260 116.587 114.554 -0.379 0.000 2.737 208 T HA 0.056 4.407 4.350 0.000 0.000 0.265 208 T C 2.026 176.647 174.700 -0.131 0.000 1.038 208 T CA 0.894 62.795 62.100 -0.331 0.000 1.144 208 T CB -0.426 68.016 68.868 -0.710 0.000 0.866 208 T HN 0.307 nan 8.240 nan 0.000 0.434 209 I N 0.712 121.220 120.570 -0.103 0.000 2.286 209 I HA -0.177 3.994 4.170 0.000 0.000 0.248 209 I C 2.806 178.924 176.117 0.001 0.000 1.115 209 I CA 1.318 62.634 61.300 0.025 0.000 1.392 209 I CB -0.344 37.687 38.000 0.053 0.000 1.065 209 I HN 0.132 nan 8.210 nan 0.000 0.418 210 R N 0.633 121.105 120.500 -0.047 0.000 2.090 210 R HA -0.049 4.292 4.340 0.000 0.000 0.228 210 R C 2.417 178.695 176.300 -0.037 0.000 1.110 210 R CA 1.266 57.341 56.100 -0.042 0.000 0.973 210 R CB -0.327 29.938 30.300 -0.059 0.000 0.869 210 R HN 0.342 nan 8.270 nan 0.000 0.440 211 A N 0.762 123.560 122.820 -0.037 0.000 2.015 211 A HA -0.052 4.268 4.320 0.000 0.000 0.219 211 A C 1.929 179.537 177.584 0.041 0.000 1.163 211 A CA 0.972 53.000 52.037 -0.014 0.000 0.646 211 A CB -0.191 18.798 19.000 -0.017 0.000 0.806 211 A HN 0.182 nan 8.150 nan 0.000 0.448 212 L N -1.077 120.195 121.223 0.083 0.000 2.529 212 L HA 0.027 4.367 4.340 0.000 0.000 0.223 212 L C 2.025 178.957 176.870 0.104 0.000 1.113 212 L CA 0.203 55.168 54.840 0.209 0.000 0.861 212 L CB -0.303 41.893 42.059 0.228 0.000 1.012 212 L HN 0.412 nan 8.230 nan 0.000 0.461 213 E N 1.351 121.555 120.200 0.007 0.000 2.187 213 E HA -0.289 4.061 4.350 0.000 0.000 0.199 213 E C 1.915 178.455 176.600 -0.099 0.000 1.004 213 E CA 1.658 58.043 56.400 -0.024 0.000 0.813 213 E CB -0.057 29.623 29.700 -0.033 0.000 0.736 213 E HN 0.544 nan 8.360 nan 0.000 0.468 214 K N -0.022 120.221 120.400 -0.261 0.000 2.442 214 K HA -0.152 4.168 4.320 0.000 0.000 0.198 214 K C 0.896 177.231 176.600 -0.442 0.000 1.044 214 K CA 1.211 57.260 56.287 -0.396 0.000 0.948 214 K CB -0.100 32.066 32.500 -0.557 0.000 0.762 214 K HN 0.181 nan 8.250 nan 0.000 0.472 215 Y N 1.491 121.801 120.300 0.017 0.000 2.457 215 Y HA 0.174 4.725 4.550 0.000 0.000 0.263 215 Y C -0.220 175.696 175.900 0.026 0.000 1.164 215 Y CA -0.793 57.319 58.100 0.020 0.000 1.274 215 Y CB -0.212 38.261 38.460 0.022 0.000 1.097 215 Y HN 0.101 nan 8.280 nan 0.000 0.523 216 N N 0.861 119.624 118.700 0.105 0.000 2.688 216 N HA -0.213 4.527 4.740 0.000 0.000 0.258 216 N C -0.800 174.771 175.510 0.101 0.000 1.016 216 N CA 0.545 53.645 53.050 0.082 0.000 0.747 216 N CB -1.493 37.031 38.487 0.062 0.000 0.895 216 N HN 0.382 nan 8.380 nan 0.000 0.543 217 L N 0.486 121.778 121.223 0.116 0.000 2.426 217 L HA 0.055 4.395 4.340 0.000 0.000 0.271 217 L C 1.963 178.877 176.870 0.073 0.000 1.169 217 L CA -0.048 54.862 54.840 0.116 0.000 0.836 217 L CB 0.705 42.843 42.059 0.132 0.000 1.112 217 L HN 0.328 nan 8.230 nan 0.000 0.465 218 S N 1.730 117.468 115.700 0.064 0.000 2.474 218 S HA -0.056 4.414 4.470 0.000 0.000 0.235 218 S C 0.317 174.831 174.600 -0.144 0.000 0.997 218 S CA 0.583 58.766 58.200 -0.029 0.000 0.949 218 S CB -0.232 62.936 63.200 -0.053 0.000 0.766 218 S HN 0.789 nan 8.310 nan 0.000 0.517 219 K N -0.951 119.369 120.400 -0.134 0.000 2.931 219 K HA 0.398 4.718 4.320 0.000 0.000 0.292 219 K C -2.083 174.468 176.600 -0.082 0.000 1.077 219 K CA -1.031 55.126 56.287 -0.216 0.000 0.829 219 K CB 0.141 32.210 32.500 -0.718 0.000 1.488 219 K HN 0.003 nan 8.250 nan 0.000 0.358 220 I N 1.280 121.829 120.570 -0.035 0.000 2.418 220 I HA 0.282 4.452 4.170 0.000 0.000 0.287 220 I C -0.380 175.752 176.117 0.025 0.000 1.008 220 I CA -0.286 61.041 61.300 0.044 0.000 1.104 220 I CB 1.398 39.457 38.000 0.098 0.000 1.264 220 I HN 0.737 nan 8.210 nan 0.000 0.438 221 E N 5.455 125.680 120.200 0.041 0.000 2.194 221 E HA 0.123 4.473 4.350 0.000 0.000 0.284 221 E C -0.168 176.449 176.600 0.028 0.000 1.035 221 E CA -0.504 55.931 56.400 0.060 0.000 0.836 221 E CB 0.642 30.416 29.700 0.122 0.000 1.070 221 E HN 0.467 nan 8.360 nan 0.000 0.401 222 Q N 4.216 124.049 119.800 0.054 0.000 2.410 222 Q HA -0.168 4.172 4.340 0.000 0.000 0.369 222 Q C -2.009 173.951 176.000 -0.068 0.000 1.342 222 Q CA 0.627 56.442 55.803 0.021 0.000 1.133 222 Q CB -0.052 28.723 28.738 0.061 0.000 1.288 222 Q HN 0.484 nan 8.270 nan 0.000 0.320 223 P HA -0.090 nan 4.420 nan 0.000 0.222 223 P C 0.072 177.347 177.300 -0.042 0.000 1.153 223 P CA 0.968 64.000 63.100 -0.113 0.000 0.798 223 P CB 0.373 32.150 31.700 0.127 0.000 0.796 224 L N -0.679 120.536 121.223 -0.014 0.000 2.331 224 L HA 0.511 4.852 4.340 0.000 0.000 0.268 224 L C -2.402 174.377 176.870 -0.153 0.000 1.015 224 L CA -3.070 51.742 54.840 -0.047 0.000 0.807 224 L CB 0.812 42.847 42.059 -0.039 0.000 1.293 224 L HN -0.365 nan 8.230 nan 0.000 0.451 225 P HA -0.021 nan 4.420 nan 0.000 0.268 225 P C -0.019 177.023 177.300 -0.431 0.000 1.208 225 P CA 0.105 62.968 63.100 -0.395 0.000 0.777 225 P CB 0.664 31.932 31.700 -0.720 0.000 0.875 226 A N 3.726 126.426 122.820 -0.200 0.000 1.917 226 A HA -0.178 4.142 4.320 0.000 0.000 0.219 226 A C 1.768 179.319 177.584 -0.056 0.000 1.182 226 A CA 1.779 53.778 52.037 -0.065 0.000 0.633 226 A CB -1.564 17.471 19.000 0.059 0.000 0.819 226 A HN 0.839 nan 8.150 nan 0.000 0.448 227 W N -0.643 120.684 121.300 0.045 0.000 2.678 227 W HA 0.119 4.779 4.660 0.000 0.000 0.256 227 W C -0.083 176.460 176.519 0.040 0.000 1.280 227 W CA 0.528 57.896 57.345 0.039 0.000 1.345 227 W CB -0.747 28.735 29.460 0.037 0.000 1.118 227 W HN 0.354 nan 8.180 nan 0.000 0.629 228 D N 2.471 122.489 120.400 -0.637 0.000 2.671 228 D HA 0.095 4.735 4.640 0.000 0.000 0.228 228 D C 1.484 177.693 176.300 -0.152 0.000 1.102 228 D CA 0.180 53.896 54.000 -0.474 0.000 1.044 228 D CB -0.390 39.914 40.800 -0.827 0.000 1.113 228 D HN 0.080 nan 8.370 nan 0.000 0.480 229 L N 0.398 121.611 121.223 -0.016 0.000 2.109 229 L HA -0.089 4.251 4.340 0.000 0.000 0.207 229 L C 1.709 178.581 176.870 0.003 0.000 1.086 229 L CA 0.667 55.505 54.840 -0.002 0.000 0.760 229 L CB -0.118 41.957 42.059 0.026 0.000 0.910 229 L HN 0.178 nan 8.230 nan 0.000 0.437 230 D N 0.404 120.815 120.400 0.019 0.000 2.117 230 D HA -0.145 4.495 4.640 0.000 0.000 0.197 230 D C 2.111 178.402 176.300 -0.016 0.000 0.987 230 D CA 1.640 55.643 54.000 0.006 0.000 0.829 230 D CB -0.225 40.585 40.800 0.017 0.000 0.961 230 D HN 0.353 nan 8.370 nan 0.000 0.460 231 G N 0.725 109.511 108.800 -0.025 0.000 2.402 231 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 231 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 231 G C 1.601 176.554 174.900 0.088 0.000 1.162 231 G CA 0.401 45.504 45.100 0.006 0.000 0.777 231 G HN 0.120 nan 8.290 nan 0.000 0.539 232 M N 1.055 120.677 119.600 0.037 0.000 2.159 232 M HA 0.031 4.511 4.480 0.000 0.000 0.263 232 M C 2.962 179.295 176.300 0.056 0.000 1.063 232 M CA 1.337 56.667 55.300 0.050 0.000 1.110 232 M CB -0.920 31.687 32.600 0.011 0.000 1.374 232 M HN 0.337 nan 8.290 nan 0.000 0.411 233 A N -0.203 122.637 122.820 0.034 0.000 1.897 233 A HA -0.141 4.179 4.320 0.000 0.000 0.215 233 A C 2.348 179.961 177.584 0.048 0.000 1.181 233 A CA 1.382 53.436 52.037 0.028 0.000 0.620 233 A CB -0.642 18.363 19.000 0.009 0.000 0.821 233 A HN 0.418 nan 8.150 nan 0.000 0.443 234 R N -0.887 119.643 120.500 0.050 0.000 2.081 234 R HA -0.142 4.199 4.340 0.000 0.000 0.235 234 R C 2.023 178.438 176.300 0.192 0.000 1.131 234 R CA 1.646 57.785 56.100 0.065 0.000 0.960 234 R CB -0.404 29.857 30.300 -0.067 0.000 0.856 234 R HN 0.430 nan 8.270 nan 0.000 0.436 235 L N 1.326 122.711 121.223 0.270 0.000 2.046 235 L HA -0.149 4.191 4.340 0.000 0.000 0.208 235 L C 2.025 178.968 176.870 0.122 0.000 1.077 235 L CA 1.761 56.743 54.840 0.237 0.000 0.747 235 L CB -0.294 41.875 42.059 0.183 0.000 0.896 235 L HN 0.086 nan 8.230 nan 0.000 0.432 236 R N -1.020 119.536 120.500 0.094 0.000 2.237 236 R HA -0.006 4.334 4.340 0.000 0.000 0.219 236 R C 1.894 178.228 176.300 0.056 0.000 1.080 236 R CA 0.760 56.898 56.100 0.063 0.000 0.995 236 R CB -0.547 29.780 30.300 0.045 0.000 0.875 236 R HN 0.524 nan 8.270 nan 0.000 0.462 237 G N 0.321 109.162 108.800 0.069 0.000 2.985 237 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 237 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 237 G C 1.087 176.024 174.900 0.062 0.000 1.165 237 G CA 0.087 45.221 45.100 0.056 0.000 0.776 237 G HN 0.062 nan 8.290 nan 0.000 0.541 238 K N -0.143 120.302 120.400 0.074 0.000 2.477 238 K HA 0.242 4.562 4.320 0.000 0.000 0.208 238 K C 0.172 176.790 176.600 0.030 0.000 1.117 238 K CA 0.069 56.392 56.287 0.059 0.000 1.039 238 K CB 1.207 33.760 32.500 0.088 0.000 0.937 238 K HN 0.328 nan 8.250 nan 0.000 0.570 239 V N -3.437 116.496 119.914 0.033 0.000 3.078 239 V HA 0.776 4.897 4.120 0.000 0.000 0.311 239 V C 0.688 176.799 176.094 0.028 0.000 1.138 239 V CA -0.598 61.716 62.300 0.023 0.000 1.007 239 V CB 1.875 33.711 31.823 0.022 0.000 1.045 239 V HN -0.106 nan 8.190 nan 0.000 0.432 240 A N 1.283 124.117 122.820 0.024 0.000 1.975 240 A HA 0.237 4.557 4.320 0.000 0.000 0.215 240 A C 1.254 178.858 177.584 0.034 0.000 1.170 240 A CA 1.160 53.212 52.037 0.025 0.000 0.656 240 A CB -0.640 18.371 19.000 0.017 0.000 0.821 240 A HN 1.011 nan 8.150 nan 0.000 0.449 241 T N 3.117 117.694 114.554 0.039 0.000 2.902 241 T HA 0.339 4.689 4.350 0.000 0.000 0.301 241 T C -2.509 172.227 174.700 0.059 0.000 1.012 241 T CA -0.525 61.604 62.100 0.047 0.000 1.151 241 T CB 0.528 69.429 68.868 0.056 0.000 0.946 241 T HN 0.120 nan 8.240 nan 0.000 0.542 242 P HA 0.159 nan 4.420 nan 0.000 0.265 242 P C -0.570 176.819 177.300 0.148 0.000 1.193 242 P CA -0.265 62.905 63.100 0.116 0.000 0.765 242 P CB 0.341 32.142 31.700 0.168 0.000 0.823 243 I N 4.057 124.729 120.570 0.170 0.000 2.362 243 I HA 0.280 4.451 4.170 0.000 0.000 0.289 243 I C -0.151 176.118 176.117 0.252 0.000 0.994 243 I CA -0.819 60.583 61.300 0.170 0.000 1.158 243 I CB 0.279 38.339 38.000 0.099 0.000 1.315 243 I HN 0.301 nan 8.210 nan 0.000 0.451 244 Y N 3.650 123.917 120.300 -0.056 0.000 2.457 244 Y HA 0.682 5.232 4.550 0.000 0.000 0.333 244 Y C 0.519 176.408 175.900 -0.018 0.000 1.119 244 Y CA -1.223 56.839 58.100 -0.063 0.000 1.143 244 Y CB 1.931 40.314 38.460 -0.128 0.000 1.230 244 Y HN 0.617 nan 8.280 nan 0.000 0.469 245 A N 1.863 124.748 122.820 0.108 0.000 2.317 245 A HA 0.514 4.834 4.320 0.000 0.000 0.327 245 A C -0.044 177.637 177.584 0.161 0.000 1.178 245 A CA -0.252 51.844 52.037 0.098 0.000 0.817 245 A CB 0.881 19.904 19.000 0.040 0.000 1.189 245 A HN 0.778 nan 8.150 nan 0.000 0.489 246 D N 0.804 121.307 120.400 0.172 0.000 3.074 246 D HA 0.013 4.653 4.640 0.000 0.000 0.227 246 D C 1.231 177.660 176.300 0.214 0.000 1.553 246 D CA 0.544 54.682 54.000 0.229 0.000 1.347 246 D CB -0.120 40.833 40.800 0.254 0.000 1.021 246 D HN 0.457 nan 8.370 nan 0.000 0.260 247 E N 0.307 120.625 120.200 0.196 0.000 2.209 247 E HA -0.066 4.284 4.350 0.000 0.000 0.196 247 E C 2.057 178.687 176.600 0.051 0.000 0.993 247 E CA 1.175 57.624 56.400 0.082 0.000 0.819 247 E CB -0.079 29.682 29.700 0.102 0.000 0.745 247 E HN 0.076 nan 8.360 nan 0.000 0.477 248 S N -0.254 115.485 115.700 0.066 0.000 2.428 248 S HA 0.045 4.515 4.470 0.000 0.000 0.230 248 S C 1.039 175.665 174.600 0.043 0.000 1.014 248 S CA 0.641 58.864 58.200 0.039 0.000 0.957 248 S CB 0.213 63.423 63.200 0.016 0.000 0.784 248 S HN 0.305 nan 8.310 nan 0.000 0.499 249 A N 1.396 124.280 122.820 0.107 0.000 3.000 249 A HA 0.444 4.764 4.320 0.000 0.000 0.315 249 A C 0.865 178.653 177.584 0.339 0.000 1.434 249 A CA -0.536 51.593 52.037 0.154 0.000 1.108 249 A CB 0.108 19.249 19.000 0.234 0.000 1.171 249 A HN 0.423 nan 8.150 nan 0.000 0.524 250 Q N 0.645 120.551 119.800 0.177 0.000 2.514 250 Q HA 0.101 4.441 4.340 0.000 0.000 0.208 250 Q C 0.074 176.194 176.000 0.199 0.000 0.938 250 Q CA 0.327 56.253 55.803 0.205 0.000 0.892 250 Q CB 0.221 28.984 28.738 0.041 0.000 1.050 250 Q HN 0.641 nan 8.270 nan 0.000 0.595 251 E N 0.708 120.874 120.200 -0.057 0.000 2.250 251 E HA 0.122 4.472 4.350 0.000 0.000 0.265 251 E C 1.281 177.722 176.600 -0.265 0.000 1.033 251 E CA -0.268 56.030 56.400 -0.169 0.000 0.888 251 E CB 1.073 30.491 29.700 -0.469 0.000 1.151 251 E HN 0.299 nan 8.360 nan 0.000 0.412 252 L N 1.003 122.136 121.223 -0.150 0.000 2.012 252 L HA -0.248 4.093 4.340 0.000 0.000 0.210 252 L C 2.362 179.145 176.870 -0.145 0.000 1.073 252 L CA 1.474 56.230 54.840 -0.140 0.000 0.748 252 L CB -0.782 41.268 42.059 -0.016 0.000 0.891 252 L HN 0.581 nan 8.230 nan 0.000 0.431 253 H N -1.368 117.671 119.070 -0.052 0.000 2.491 253 H HA -0.096 4.460 4.556 0.000 0.000 0.290 253 H C 1.145 176.441 175.328 -0.053 0.000 1.050 253 H CA 1.067 57.086 56.048 -0.048 0.000 1.309 253 H CB -0.452 29.296 29.762 -0.023 0.000 1.392 253 H HN 0.407 nan 8.280 nan 0.000 0.554 254 D N 1.117 121.305 120.400 -0.353 0.000 2.103 254 D HA -0.070 4.571 4.640 0.000 0.000 0.199 254 D C 2.337 178.534 176.300 -0.172 0.000 0.978 254 D CA 0.422 54.301 54.000 -0.202 0.000 0.829 254 D CB 0.029 40.705 40.800 -0.205 0.000 0.981 254 D HN 0.232 nan 8.370 nan 0.000 0.464 255 L N 0.740 121.806 121.223 -0.262 0.000 2.042 255 L HA -0.147 4.193 4.340 0.000 0.000 0.210 255 L C 2.362 179.107 176.870 -0.207 0.000 1.076 255 L CA 0.944 55.596 54.840 -0.312 0.000 0.749 255 L CB -1.033 40.725 42.059 -0.502 0.000 0.893 255 L HN 0.077 nan 8.230 nan 0.000 0.432 256 L N -0.354 120.779 121.223 -0.150 0.000 2.017 256 L HA -0.118 4.222 4.340 0.000 0.000 0.208 256 L C 2.491 179.322 176.870 -0.066 0.000 1.073 256 L CA 2.038 56.821 54.840 -0.094 0.000 0.745 256 L CB -0.966 41.064 42.059 -0.047 0.000 0.894 256 L HN 0.188 nan 8.230 nan 0.000 0.432 257 A N -0.457 122.337 122.820 -0.044 0.000 1.933 257 A HA -0.158 4.162 4.320 0.000 0.000 0.218 257 A C 2.274 179.835 177.584 -0.039 0.000 1.175 257 A CA 1.956 53.980 52.037 -0.021 0.000 0.628 257 A CB -0.826 18.181 19.000 0.012 0.000 0.814 257 A HN 0.528 nan 8.150 nan 0.000 0.444 258 I N 0.332 120.861 120.570 -0.068 0.000 2.202 258 I HA -0.247 3.923 4.170 0.000 0.000 0.242 258 I C 2.505 178.576 176.117 -0.078 0.000 1.091 258 I CA 1.765 63.020 61.300 -0.075 0.000 1.368 258 I CB -0.372 37.564 38.000 -0.107 0.000 1.058 258 I HN 0.574 nan 8.210 nan 0.000 0.410 259 I N -1.209 119.303 120.570 -0.097 0.000 2.394 259 I HA -0.174 3.996 4.170 0.000 0.000 0.251 259 I C 2.067 178.147 176.117 -0.062 0.000 1.136 259 I CA 1.525 62.772 61.300 -0.089 0.000 1.425 259 I CB -0.591 37.344 38.000 -0.108 0.000 1.079 259 I HN 0.160 nan 8.210 nan 0.000 0.425 260 N N 2.102 120.771 118.700 -0.052 0.000 2.188 260 N HA -0.101 4.639 4.740 0.000 0.000 0.184 260 N C 1.626 177.120 175.510 -0.026 0.000 1.018 260 N CA 1.353 54.382 53.050 -0.035 0.000 0.858 260 N CB -0.176 38.295 38.487 -0.027 0.000 0.989 260 N HN 0.532 nan 8.380 nan 0.000 0.426 261 K N -0.266 120.119 120.400 -0.025 0.000 2.426 261 K HA 0.169 4.489 4.320 0.000 0.000 0.193 261 K C 0.499 177.088 176.600 -0.018 0.000 1.028 261 K CA 0.280 56.558 56.287 -0.016 0.000 1.047 261 K CB 0.337 32.833 32.500 -0.008 0.000 0.821 261 K HN 0.143 nan 8.250 nan 0.000 0.513 262 G N 1.472 110.255 108.800 -0.029 0.000 2.333 262 G HA2 -0.289 3.671 3.960 0.000 0.000 0.296 262 G HA3 -0.289 3.671 3.960 0.000 0.000 0.296 262 G C 0.488 175.373 174.900 -0.024 0.000 1.059 262 G CA 0.262 45.344 45.100 -0.029 0.000 1.050 262 G HN 0.384 nan 8.290 nan 0.000 0.508 263 A N -1.231 121.570 122.820 -0.032 0.000 2.308 263 A HA 0.818 5.138 4.320 0.000 0.000 0.217 263 A C 1.283 178.850 177.584 -0.029 0.000 1.216 263 A CA 1.493 53.517 52.037 -0.021 0.000 0.864 263 A CB 0.279 19.267 19.000 -0.020 0.000 0.902 263 A HN 2.292 nan 8.150 nan 0.000 0.499 264 A N -1.048 121.737 122.820 -0.059 0.000 2.594 264 A HA 0.580 4.900 4.320 0.000 0.000 0.295 264 A C -0.626 176.870 177.584 -0.146 0.000 1.071 264 A CA -0.357 51.624 52.037 -0.093 0.000 0.685 264 A CB 0.733 19.659 19.000 -0.123 0.000 1.285 264 A HN 0.020 nan 8.150 nan 0.000 0.405 265 D N 0.318 120.597 120.400 -0.202 0.000 2.389 265 D HA 0.330 4.970 4.640 0.000 0.000 0.206 265 D C 0.700 176.611 176.300 -0.649 0.000 1.055 265 D CA 1.452 55.304 54.000 -0.246 0.000 0.856 265 D CB 1.215 41.985 40.800 -0.050 0.000 0.957 265 D HN 0.888 nan 8.370 nan 0.000 0.509 266 G N 0.119 108.263 108.800 -1.094 0.000 2.576 266 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 266 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 266 G C -1.815 172.576 174.900 -0.848 0.000 1.442 266 G CA -0.686 43.453 45.100 -1.601 0.000 0.792 266 G HN -0.000 nan 8.290 nan 0.000 0.491 267 L N 0.219 121.222 121.223 -0.366 0.000 2.371 267 L HA 0.752 5.092 4.340 0.000 0.000 0.262 267 L C -0.417 176.582 176.870 0.216 0.000 1.006 267 L CA -1.129 53.737 54.840 0.044 0.000 0.818 267 L CB 2.398 44.555 42.059 0.163 0.000 1.354 267 L HN 0.348 nan 8.230 nan 0.000 0.415 268 M N 3.170 122.937 119.600 0.279 0.000 2.465 268 M HA 0.606 5.086 4.480 0.000 0.000 0.316 268 M C -0.792 175.586 176.300 0.130 0.000 1.121 268 M CA -0.435 54.986 55.300 0.200 0.000 0.934 268 M CB 2.226 34.939 32.600 0.188 0.000 1.692 268 M HN 0.564 nan 8.290 nan 0.000 0.444 269 I N 1.207 121.724 120.570 -0.089 0.000 2.934 269 I HA 0.582 4.752 4.170 0.000 0.000 0.306 269 I C -1.282 174.713 176.117 -0.203 0.000 1.110 269 I CA -0.628 60.413 61.300 -0.432 0.000 1.019 269 I CB 2.631 40.006 38.000 -1.042 0.000 1.227 269 I HN 0.693 nan 8.210 nan 0.000 0.434 270 K N 2.981 123.262 120.400 -0.198 0.000 2.513 270 K HA 0.260 4.580 4.320 0.000 0.000 0.251 270 K C 0.482 177.044 176.600 -0.063 0.000 0.939 270 K CA -0.342 55.916 56.287 -0.050 0.000 0.793 270 K CB 2.155 34.701 32.500 0.076 0.000 1.241 270 K HN 0.771 nan 8.250 nan 0.000 0.431 271 T N -0.583 113.983 114.554 0.020 0.000 2.759 271 T HA -0.231 4.119 4.350 0.000 0.000 0.269 271 T C 1.434 176.229 174.700 0.158 0.000 1.042 271 T CA 1.361 63.536 62.100 0.124 0.000 1.140 271 T CB -0.034 69.013 68.868 0.299 0.000 0.864 271 T HN 0.502 nan 8.240 nan 0.000 0.455 272 Q N 0.946 120.851 119.800 0.175 0.000 2.172 272 Q HA 0.134 4.474 4.340 0.000 0.000 0.200 272 Q C 2.335 178.362 176.000 0.045 0.000 0.964 272 Q CA 1.215 57.083 55.803 0.107 0.000 0.855 272 Q CB -0.229 28.593 28.738 0.138 0.000 0.918 272 Q HN 0.658 nan 8.270 nan 0.000 0.444 273 K N 0.254 120.686 120.400 0.053 0.000 2.057 273 K HA -0.052 4.268 4.320 0.000 0.000 0.206 273 K C 1.957 178.553 176.600 -0.007 0.000 1.050 273 K CA 1.112 57.409 56.287 0.017 0.000 0.935 273 K CB -0.158 32.369 32.500 0.044 0.000 0.715 273 K HN 0.190 nan 8.250 nan 0.000 0.439 274 A N 0.211 122.995 122.820 -0.059 0.000 1.972 274 A HA 0.028 4.349 4.320 0.000 0.000 0.219 274 A C 1.600 179.197 177.584 0.022 0.000 1.169 274 A CA 1.700 53.716 52.037 -0.036 0.000 0.635 274 A CB -0.627 18.270 19.000 -0.172 0.000 0.810 274 A HN 0.645 nan 8.150 nan 0.000 0.446 275 G N -3.595 105.195 108.800 -0.016 0.000 2.154 275 G HA2 0.414 4.374 3.960 0.000 0.000 0.186 275 G HA3 0.414 4.374 3.960 0.000 0.000 0.186 275 G C 1.019 175.855 174.900 -0.106 0.000 1.000 275 G CA 0.334 45.408 45.100 -0.045 0.000 0.664 275 G HN 2.379 nan 8.290 nan 0.000 0.513 276 G N -1.761 106.977 108.800 -0.103 0.000 2.353 276 G HA2 0.284 4.244 3.960 0.000 0.000 0.424 276 G HA3 0.284 4.244 3.960 0.000 0.000 0.424 276 G C 0.594 175.543 174.900 0.082 0.000 1.320 276 G CA -0.127 44.898 45.100 -0.125 0.000 0.995 276 G HN 0.891 nan 8.290 nan 0.000 0.580 277 L N -0.175 121.123 121.223 0.126 0.000 2.056 277 L HA 0.043 4.383 4.340 0.000 0.000 0.207 277 L C 2.907 179.817 176.870 0.066 0.000 1.078 277 L CA 1.421 56.283 54.840 0.037 0.000 0.749 277 L CB -0.407 41.475 42.059 -0.295 0.000 0.901 277 L HN 0.520 nan 8.230 nan 0.000 0.433 278 L N -0.033 121.270 121.223 0.134 0.000 2.027 278 L HA -0.161 4.179 4.340 0.000 0.000 0.206 278 L C 2.500 179.440 176.870 0.117 0.000 1.074 278 L CA 1.838 56.769 54.840 0.152 0.000 0.745 278 L CB -0.629 41.526 42.059 0.160 0.000 0.898 278 L HN 0.044 nan 8.230 nan 0.000 0.433 279 K N -0.062 120.396 120.400 0.097 0.000 2.209 279 K HA 0.008 4.329 4.320 0.000 0.000 0.204 279 K C 2.040 178.734 176.600 0.156 0.000 1.048 279 K CA 1.161 57.514 56.287 0.109 0.000 0.940 279 K CB -0.560 31.987 32.500 0.079 0.000 0.729 279 K HN 0.492 nan 8.250 nan 0.000 0.451 280 A N 1.243 124.134 122.820 0.118 0.000 1.929 280 A HA -0.163 4.157 4.320 0.000 0.000 0.216 280 A C 2.152 179.852 177.584 0.194 0.000 1.176 280 A CA 1.088 53.190 52.037 0.109 0.000 0.628 280 A CB -0.321 18.702 19.000 0.038 0.000 0.816 280 A HN 0.336 nan 8.150 nan 0.000 0.444 281 Q N -0.572 119.323 119.800 0.159 0.000 2.084 281 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 281 Q C 2.338 178.439 176.000 0.169 0.000 0.978 281 Q CA 1.549 57.450 55.803 0.162 0.000 0.844 281 Q CB -0.162 28.656 28.738 0.133 0.000 0.898 281 Q HN 0.621 nan 8.270 nan 0.000 0.426 282 R N -0.627 119.969 120.500 0.161 0.000 2.075 282 R HA -0.160 4.180 4.340 0.000 0.000 0.232 282 R C 1.856 178.254 176.300 0.165 0.000 1.126 282 R CA 1.365 57.542 56.100 0.129 0.000 0.963 282 R CB -0.359 30.006 30.300 0.108 0.000 0.858 282 R HN 0.362 nan 8.270 nan 0.000 0.435 283 W N 1.497 122.809 121.300 0.019 0.000 2.335 283 W HA -0.181 4.479 4.660 0.001 0.000 0.311 283 W C 1.570 178.091 176.519 0.004 0.000 1.213 283 W CA 1.355 58.706 57.345 0.010 0.000 1.274 283 W CB -0.143 29.336 29.460 0.031 0.000 1.148 283 W HN -0.019 nan 8.180 nan 0.000 0.498 284 L N -0.178 121.345 121.223 0.499 0.000 2.362 284 L HA -0.175 4.165 4.340 0.000 0.000 0.219 284 L C 2.251 179.160 176.870 0.065 0.000 1.134 284 L CA 1.307 56.374 54.840 0.377 0.000 0.807 284 L CB -0.951 41.339 42.059 0.385 0.000 0.927 284 L HN -0.057 nan 8.230 nan 0.000 0.447 285 T N -0.179 114.390 114.554 0.025 0.000 2.857 285 T HA -0.096 4.254 4.350 0.000 0.000 0.266 285 T C 1.838 176.420 174.700 -0.196 0.000 1.048 285 T CA 0.896 62.947 62.100 -0.081 0.000 1.139 285 T CB -0.029 68.822 68.868 -0.029 0.000 0.874 285 T HN 0.047 nan 8.240 nan 0.000 0.455 286 L N 1.218 122.323 121.223 -0.196 0.000 2.093 286 L HA 0.144 4.485 4.340 0.000 0.000 0.208 286 L C 2.749 179.404 176.870 -0.359 0.000 1.085 286 L CA 1.259 55.934 54.840 -0.275 0.000 0.755 286 L CB -1.173 40.693 42.059 -0.322 0.000 0.904 286 L HN 0.214 nan 8.230 nan 0.000 0.435 287 A N -0.499 122.098 122.820 -0.373 0.000 1.902 287 A HA -0.253 4.067 4.320 0.000 0.000 0.217 287 A C 2.522 179.709 177.584 -0.661 0.000 1.181 287 A CA 1.845 53.675 52.037 -0.345 0.000 0.623 287 A CB -0.564 18.435 19.000 -0.001 0.000 0.818 287 A HN 0.404 nan 8.150 nan 0.000 0.443 288 R N -0.606 119.241 120.500 -1.088 0.000 2.073 288 R HA -0.135 4.205 4.340 0.000 0.000 0.234 288 R C 2.049 177.821 176.300 -0.880 0.000 1.134 288 R CA 1.818 56.883 56.100 -1.726 0.000 0.952 288 R CB -0.500 29.168 30.300 -1.054 0.000 0.850 288 R HN 0.419 nan 8.270 nan 0.000 0.433 289 L N 0.869 121.793 121.223 -0.499 0.000 2.127 289 L HA -0.035 4.305 4.340 0.000 0.000 0.211 289 L C 2.081 178.806 176.870 -0.242 0.000 1.089 289 L CA 2.144 56.806 54.840 -0.296 0.000 0.757 289 L CB -0.496 41.434 42.059 -0.215 0.000 0.899 289 L HN 0.291 nan 8.230 nan 0.000 0.434 290 A N -0.777 121.883 122.820 -0.267 0.000 2.169 290 A HA -0.001 4.320 4.320 0.000 0.000 0.212 290 A C 1.201 178.726 177.584 -0.098 0.000 1.153 290 A CA 0.666 52.599 52.037 -0.173 0.000 0.756 290 A CB -0.680 18.209 19.000 -0.185 0.000 0.813 290 A HN 0.688 nan 8.150 nan 0.000 0.471 291 N N -1.305 117.324 118.700 -0.119 0.000 2.740 291 N HA -0.145 4.595 4.740 0.000 0.000 0.248 291 N C -0.750 174.942 175.510 0.303 0.000 1.062 291 N CA 0.766 53.916 53.050 0.165 0.000 0.704 291 N CB -1.871 36.699 38.487 0.138 0.000 0.968 291 N HN 0.486 nan 8.380 nan 0.000 0.547 292 L N 0.144 121.535 121.223 0.280 0.000 2.334 292 L HA 0.652 4.992 4.340 0.000 0.000 0.276 292 L C -1.734 175.198 176.870 0.103 0.000 1.014 292 L CA -1.957 52.947 54.840 0.107 0.000 0.815 292 L CB 1.755 43.763 42.059 -0.085 0.000 1.268 292 L HN -0.001 nan 8.230 nan 0.000 0.428 293 P HA 0.143 nan 4.420 nan 0.000 0.272 293 P C -1.116 175.779 177.300 -0.676 0.000 1.230 293 P CA -0.199 62.187 63.100 -1.191 0.000 0.788 293 P CB 1.532 32.700 31.700 -0.887 0.000 0.949 294 V N 2.991 122.436 119.914 -0.780 0.000 2.668 294 V HA 0.382 4.503 4.120 0.000 0.000 0.304 294 V C 0.124 176.216 176.094 -0.003 0.000 1.071 294 V CA -0.450 61.800 62.300 -0.083 0.000 0.894 294 V CB 1.867 33.857 31.823 0.277 0.000 1.008 294 V HN 0.390 nan 8.190 nan 0.000 0.425 295 I N 3.891 124.501 120.570 0.067 0.000 2.382 295 I HA 0.377 4.547 4.170 0.000 0.000 0.286 295 I C -0.113 176.073 176.117 0.115 0.000 1.002 295 I CA -0.315 61.055 61.300 0.117 0.000 1.135 295 I CB 1.607 39.663 38.000 0.093 0.000 1.288 295 I HN 0.661 nan 8.210 nan 0.000 0.448 296 C N 6.322 125.690 119.300 0.113 0.000 2.415 296 C HA 0.715 5.175 4.460 0.000 0.000 0.369 296 C C 1.122 176.170 174.990 0.096 0.000 1.279 296 C CA -0.031 59.023 59.018 0.060 0.000 1.886 296 C CB -0.577 27.184 27.740 0.035 0.000 2.468 296 C HN 0.981 nan 8.230 nan 0.000 0.553 297 G N 3.287 112.128 108.800 0.068 0.000 2.882 297 G HA2 0.723 4.683 3.960 0.000 0.000 0.164 297 G HA3 0.723 4.683 3.960 0.000 0.000 0.164 297 G C -0.332 174.595 174.900 0.046 0.000 1.429 297 G CA 0.297 45.443 45.100 0.077 0.000 1.059 297 G HN 1.530 nan 8.290 nan 0.000 0.581 298 C N -2.992 116.321 119.300 0.022 0.000 3.275 298 C HA 0.694 5.154 4.460 0.000 0.000 0.340 298 C C -0.828 174.153 174.990 -0.016 0.000 1.366 298 C CA -1.112 57.917 59.018 0.019 0.000 1.227 298 C CB 0.949 28.711 27.740 0.038 0.000 1.512 298 C HN 0.506 nan 8.230 nan 0.000 0.461 299 M N 2.896 122.499 119.600 0.004 0.000 2.385 299 M HA 0.277 4.757 4.480 0.000 0.000 0.346 299 M C 0.141 176.445 176.300 0.006 0.000 1.180 299 M CA -0.352 54.938 55.300 -0.016 0.000 1.154 299 M CB 0.654 33.267 32.600 0.023 0.000 1.251 299 M HN 0.708 nan 8.290 nan 0.000 0.430 300 V N 3.215 123.134 119.914 0.009 0.000 3.178 300 V HA -0.069 4.051 4.120 0.000 0.000 0.282 300 V C 1.088 177.188 176.094 0.010 0.000 1.226 300 V CA 1.046 63.363 62.300 0.028 0.000 1.314 300 V CB -1.567 30.265 31.823 0.016 0.000 0.775 300 V HN 1.005 nan 8.190 nan 0.000 0.409 301 G N 3.412 112.217 108.800 0.008 0.000 2.682 301 G HA2 0.676 4.636 3.960 0.000 0.000 0.303 301 G HA3 0.676 4.636 3.960 0.000 0.000 0.303 301 G C -0.292 174.611 174.900 0.005 0.000 1.341 301 G CA -0.049 45.056 45.100 0.007 0.000 0.784 301 G HN 0.965 nan 8.290 nan 0.000 0.497 302 S N -1.174 114.541 115.700 0.024 0.000 2.634 302 S HA 0.430 4.900 4.470 0.000 0.000 0.254 302 S C 1.857 176.506 174.600 0.080 0.000 1.299 302 S CA 0.753 58.987 58.200 0.056 0.000 0.974 302 S CB 0.647 63.885 63.200 0.064 0.000 1.001 302 S HN 1.650 nan 8.310 nan 0.000 0.584 303 G N -0.487 108.380 108.800 0.112 0.000 2.443 303 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 303 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 303 G C 1.185 176.138 174.900 0.088 0.000 1.131 303 G CA 0.728 45.907 45.100 0.133 0.000 0.775 303 G HN 0.599 nan 8.290 nan 0.000 0.547 304 L N 0.499 121.760 121.223 0.063 0.000 2.109 304 L HA 0.111 4.451 4.340 0.000 0.000 0.207 304 L C 2.421 179.290 176.870 -0.001 0.000 1.086 304 L CA 1.856 56.718 54.840 0.036 0.000 0.760 304 L CB -0.280 41.805 42.059 0.043 0.000 0.910 304 L HN 0.220 nan 8.230 nan 0.000 0.437 305 E N 0.058 120.266 120.200 0.014 0.000 2.150 305 E HA -0.152 4.198 4.350 0.000 0.000 0.193 305 E C 1.913 178.478 176.600 -0.057 0.000 0.985 305 E CA 1.143 57.535 56.400 -0.014 0.000 0.814 305 E CB 0.076 29.794 29.700 0.030 0.000 0.752 305 E HN 0.559 nan 8.360 nan 0.000 0.466 306 A N 0.243 123.068 122.820 0.009 0.000 2.067 306 A HA -0.014 4.306 4.320 0.000 0.000 0.217 306 A C 2.410 179.984 177.584 -0.016 0.000 1.156 306 A CA 1.121 53.181 52.037 0.040 0.000 0.683 306 A CB -0.258 18.854 19.000 0.187 0.000 0.808 306 A HN 0.234 nan 8.150 nan 0.000 0.455 307 S N 0.674 116.358 115.700 -0.027 0.000 2.359 307 S HA -0.093 4.378 4.470 0.000 0.000 0.224 307 S C -0.292 174.318 174.600 0.016 0.000 1.035 307 S CA 1.822 60.026 58.200 0.007 0.000 1.018 307 S CB -1.075 62.162 63.200 0.062 0.000 0.876 307 S HN 0.452 nan 8.310 nan 0.000 0.448 308 P HA -0.082 nan 4.420 nan 0.000 0.214 308 P C 1.506 178.721 177.300 -0.142 0.000 1.163 308 P CA 1.587 64.500 63.100 -0.311 0.000 0.889 308 P CB -0.135 30.921 31.700 -1.074 0.000 0.790 309 A N -0.204 122.516 122.820 -0.166 0.000 1.902 309 A HA -0.139 4.181 4.320 0.000 0.000 0.217 309 A C 2.323 179.885 177.584 -0.036 0.000 1.181 309 A CA 2.167 54.164 52.037 -0.068 0.000 0.623 309 A CB -1.661 17.310 19.000 -0.049 0.000 0.818 309 A HN 0.188 nan 8.150 nan 0.000 0.443 310 A N -0.943 121.839 122.820 -0.063 0.000 1.883 310 A HA -0.236 4.084 4.320 0.000 0.000 0.217 310 A C 2.082 179.591 177.584 -0.124 0.000 1.186 310 A CA 1.697 53.658 52.037 -0.126 0.000 0.624 310 A CB -0.999 17.881 19.000 -0.199 0.000 0.822 310 A HN 0.683 nan 8.150 nan 0.000 0.444 311 H N -1.342 117.732 119.070 0.007 0.000 2.353 311 H HA -0.103 4.454 4.556 0.000 0.000 0.300 311 H C 2.131 177.495 175.328 0.060 0.000 1.090 311 H CA 1.825 57.925 56.048 0.087 0.000 1.327 311 H CB -0.332 29.477 29.762 0.078 0.000 1.383 311 H HN 0.432 nan 8.280 nan 0.000 0.508 312 L N 1.111 122.410 121.223 0.126 0.000 2.056 312 L HA -0.115 4.225 4.340 0.000 0.000 0.207 312 L C 2.270 179.177 176.870 0.063 0.000 1.078 312 L CA 1.249 56.140 54.840 0.085 0.000 0.749 312 L CB -0.688 41.401 42.059 0.050 0.000 0.901 312 L HN 0.121 nan 8.230 nan 0.000 0.433 313 L N -0.724 120.516 121.223 0.028 0.000 2.275 313 L HA -0.092 4.249 4.340 0.000 0.000 0.215 313 L C 2.455 179.311 176.870 -0.023 0.000 1.119 313 L CA 0.900 55.748 54.840 0.013 0.000 0.790 313 L CB -0.968 41.090 42.059 -0.003 0.000 0.919 313 L HN 0.377 nan 8.230 nan 0.000 0.443 314 A N -0.322 122.470 122.820 -0.047 0.000 2.030 314 A HA 0.247 4.567 4.320 0.000 0.000 0.215 314 A C 2.407 179.951 177.584 -0.067 0.000 1.164 314 A CA 1.062 53.036 52.037 -0.105 0.000 0.697 314 A CB -0.148 18.733 19.000 -0.197 0.000 0.827 314 A HN 0.327 nan 8.150 nan 0.000 0.457 315 A N -0.156 122.675 122.820 0.019 0.000 1.887 315 A HA 0.090 4.411 4.320 0.000 0.000 0.210 315 A C 1.192 178.820 177.584 0.072 0.000 1.221 315 A CA 0.242 52.318 52.037 0.065 0.000 0.635 315 A CB -0.426 18.665 19.000 0.151 0.000 0.881 315 A HN 0.444 nan 8.150 nan 0.000 0.456 316 N N 0.961 119.717 118.700 0.093 0.000 2.434 316 N HA -0.072 4.668 4.740 0.000 0.000 0.268 316 N C 0.107 175.688 175.510 0.118 0.000 1.256 316 N CA 0.512 53.638 53.050 0.128 0.000 0.914 316 N CB 0.833 39.419 38.487 0.165 0.000 1.088 316 N HN 0.368 nan 8.380 nan 0.000 0.478 317 D N 4.337 124.815 120.400 0.130 0.000 2.149 317 D HA -0.171 4.469 4.640 0.000 0.000 0.198 317 D C 1.601 177.979 176.300 0.131 0.000 0.990 317 D CA 1.228 55.290 54.000 0.104 0.000 0.839 317 D CB 0.009 40.881 40.800 0.119 0.000 0.948 317 D HN 0.682 nan 8.370 nan 0.000 0.460 318 W N 0.616 121.957 121.300 0.068 0.000 2.378 318 W HA -0.090 4.570 4.660 0.000 0.000 0.313 318 W C 1.977 178.606 176.519 0.184 0.000 1.197 318 W CA 0.522 57.941 57.345 0.123 0.000 1.304 318 W CB -0.521 29.045 29.460 0.178 0.000 1.148 318 W HN 0.001 nan 8.180 nan 0.000 0.494 319 I N 1.533 122.256 120.570 0.255 0.000 2.830 319 I HA -0.167 4.003 4.170 0.000 0.000 0.263 319 I C 2.194 178.332 176.117 0.035 0.000 1.230 319 I CA 1.165 62.606 61.300 0.235 0.000 1.480 319 I CB -0.376 37.785 38.000 0.268 0.000 1.095 319 I HN -0.049 nan 8.210 nan 0.000 0.455 320 A N -0.271 122.502 122.820 -0.078 0.000 2.239 320 A HA -0.124 4.196 4.320 0.000 0.000 0.209 320 A C 1.933 179.328 177.584 -0.314 0.000 1.171 320 A CA 0.733 52.683 52.037 -0.144 0.000 0.768 320 A CB -0.396 18.538 19.000 -0.109 0.000 0.790 320 A HN 0.589 nan 8.150 nan 0.000 0.478 321 Q N -1.467 117.953 119.800 -0.634 0.000 2.408 321 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 321 Q C -0.828 174.529 176.000 -1.072 0.000 0.919 321 Q CA 0.245 55.425 55.803 -1.038 0.000 0.932 321 Q CB 0.346 28.052 28.738 -1.721 0.000 1.058 321 Q HN 0.699 nan 8.270 nan 0.000 0.517 322 F N 0.692 120.554 119.950 -0.147 0.000 2.577 322 F HA 0.457 4.985 4.527 0.000 0.000 0.318 322 F C -2.260 173.527 175.800 -0.023 0.000 1.065 322 F CA -3.345 54.608 58.000 -0.079 0.000 0.929 322 F CB 0.705 39.666 39.000 -0.066 0.000 1.237 322 F HN -0.225 nan 8.300 nan 0.000 0.468 323 P HA 0.120 nan 4.420 nan 0.000 0.271 323 P C -1.147 176.363 177.300 0.350 0.000 1.218 323 P CA -0.181 63.043 63.100 0.206 0.000 0.780 323 P CB 1.168 33.065 31.700 0.328 0.000 0.901 324 Q N 0.949 120.912 119.800 0.271 0.000 2.385 324 Q HA 0.332 4.673 4.340 0.000 0.000 0.262 324 Q C 0.129 176.322 176.000 0.320 0.000 1.050 324 Q CA -0.500 55.472 55.803 0.282 0.000 0.903 324 Q CB 1.449 30.275 28.738 0.147 0.000 1.325 324 Q HN 0.532 nan 8.270 nan 0.000 0.485 325 E N 1.070 121.442 120.200 0.286 0.000 3.105 325 E HA 0.068 4.418 4.350 0.000 0.000 0.198 325 E C -0.792 175.898 176.600 0.151 0.000 0.976 325 E CA -0.155 56.394 56.400 0.247 0.000 1.219 325 E CB 0.202 30.127 29.700 0.376 0.000 1.081 325 E HN 0.486 nan 8.360 nan 0.000 0.464 326 N N 0.657 119.442 118.700 0.141 0.000 2.868 326 N HA 0.210 4.950 4.740 0.000 0.000 0.252 326 N C -0.625 175.007 175.510 0.204 0.000 1.130 326 N CA 0.103 53.229 53.050 0.126 0.000 1.026 326 N CB 0.611 39.156 38.487 0.097 0.000 1.335 326 N HN 0.107 nan 8.380 nan 0.000 0.516 327 A N 1.731 124.574 122.820 0.038 0.000 2.959 327 A HA 0.439 4.760 4.320 0.000 0.000 0.280 327 A C 1.468 178.777 177.584 -0.459 0.000 0.953 327 A CA -0.277 51.657 52.037 -0.172 0.000 1.047 327 A CB -0.259 18.568 19.000 -0.289 0.000 1.147 327 A HN 0.567 nan 8.150 nan 0.000 0.489 328 G N 1.693 110.380 108.800 -0.187 0.000 2.553 328 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 328 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 328 G C -0.302 174.483 174.900 -0.191 0.000 1.195 328 G CA 1.689 46.711 45.100 -0.130 0.000 0.779 328 G HN 0.474 nan 8.290 nan 0.000 0.577 329 P HA -0.070 nan 4.420 nan 0.000 0.216 329 P C 1.989 179.178 177.300 -0.185 0.000 1.150 329 P CA 0.793 63.816 63.100 -0.127 0.000 0.843 329 P CB -0.136 31.509 31.700 -0.091 0.000 0.787 330 L N -2.251 118.692 121.223 -0.467 0.000 2.201 330 L HA -0.175 4.165 4.340 0.000 0.000 0.212 330 L C 2.354 179.116 176.870 -0.180 0.000 1.105 330 L CA 1.501 56.122 54.840 -0.365 0.000 0.775 330 L CB -1.005 40.745 42.059 -0.515 0.000 0.913 330 L HN 0.205 nan 8.230 nan 0.000 0.440 331 H N -0.501 118.461 119.070 -0.179 0.000 2.343 331 H HA -0.022 4.534 4.556 0.000 0.000 0.303 331 H C 2.451 177.692 175.328 -0.145 0.000 1.068 331 H CA 0.778 56.737 56.048 -0.147 0.000 1.359 331 H CB 0.365 30.048 29.762 -0.131 0.000 1.402 331 H HN 0.173 nan 8.280 nan 0.000 0.515 332 I N 0.524 121.057 120.570 -0.062 0.000 2.226 332 I HA -0.265 3.905 4.170 0.000 0.000 0.245 332 I C 1.607 177.541 176.117 -0.305 0.000 1.100 332 I CA 1.258 62.429 61.300 -0.215 0.000 1.374 332 I CB -0.111 37.682 38.000 -0.344 0.000 1.057 332 I HN 0.464 nan 8.210 nan 0.000 0.413 333 H N -0.074 118.970 119.070 -0.044 0.000 2.539 333 H HA 0.020 4.576 4.556 0.000 0.000 0.269 333 H C -0.031 175.272 175.328 -0.042 0.000 0.980 333 H CA 0.293 56.316 56.048 -0.043 0.000 1.152 333 H CB -0.370 29.359 29.762 -0.054 0.000 1.407 333 H HN 0.248 nan 8.280 nan 0.000 0.564 334 D N 1.077 121.491 120.400 0.023 0.000 2.890 334 D HA -0.180 4.460 4.640 0.000 0.000 0.226 334 D C -0.304 175.998 176.300 0.003 0.000 1.207 334 D CA 0.704 54.707 54.000 0.004 0.000 0.764 334 D CB -1.215 39.581 40.800 -0.007 0.000 0.948 334 D HN 0.516 nan 8.370 nan 0.000 0.404 335 C N -1.465 117.827 119.300 -0.014 0.000 3.340 335 C HA 0.705 5.165 4.460 0.000 0.000 0.333 335 C C 1.430 176.394 174.990 -0.044 0.000 1.464 335 C CA -1.078 57.930 59.018 -0.016 0.000 1.337 335 C CB 0.917 28.660 27.740 0.005 0.000 1.740 335 C HN 0.249 nan 8.230 nan 0.000 0.450 336 L N 1.244 122.472 121.223 0.009 0.000 2.664 336 L HA 0.287 4.627 4.340 0.000 0.000 0.233 336 L C 0.192 177.204 176.870 0.235 0.000 1.113 336 L CA 0.424 55.316 54.840 0.086 0.000 0.896 336 L CB -0.491 41.646 42.059 0.129 0.000 1.163 336 L HN 0.940 nan 8.230 nan 0.000 0.497 337 N N -3.002 115.780 118.700 0.136 0.000 2.732 337 N HA 0.115 4.855 4.740 0.000 0.000 0.259 337 N C 0.219 175.797 175.510 0.114 0.000 1.402 337 N CA -0.207 52.947 53.050 0.174 0.000 0.829 337 N CB 0.902 39.474 38.487 0.140 0.000 1.495 337 N HN -0.141 nan 8.380 nan 0.000 0.511 338 S N -0.924 114.884 115.700 0.180 0.000 2.575 338 S HA -0.016 4.454 4.470 0.000 0.000 0.215 338 S C 1.418 176.051 174.600 0.054 0.000 0.966 338 S CA 0.114 58.391 58.200 0.129 0.000 0.911 338 S CB -0.477 62.895 63.200 0.286 0.000 0.780 338 S HN 0.729 nan 8.310 nan 0.000 0.514 339 R N 1.749 122.277 120.500 0.047 0.000 2.120 339 R HA 0.006 4.346 4.340 0.000 0.000 0.234 339 R C -0.021 176.273 176.300 -0.011 0.000 1.123 339 R CA 1.589 57.697 56.100 0.013 0.000 0.975 339 R CB -0.828 29.479 30.300 0.012 0.000 0.866 339 R HN 0.254 nan 8.270 nan 0.000 0.446 340 D N 1.404 121.796 120.400 -0.013 0.000 3.038 340 D HA 0.200 4.840 4.640 0.000 0.000 0.243 340 D C -0.282 175.966 176.300 -0.088 0.000 1.245 340 D CA 0.348 54.328 54.000 -0.033 0.000 0.871 340 D CB 0.020 40.811 40.800 -0.015 0.000 1.089 340 D HN 0.342 nan 8.370 nan 0.000 0.464 341 I N 0.628 121.123 120.570 -0.125 0.000 2.500 341 I HA 0.106 4.276 4.170 0.000 0.000 0.286 341 I C -0.176 175.827 176.117 -0.191 0.000 1.063 341 I CA -0.547 60.590 61.300 -0.271 0.000 1.062 341 I CB 2.049 39.831 38.000 -0.362 0.000 1.223 341 I HN -0.187 nan 8.210 nan 0.000 0.435 342 D N 2.309 122.602 120.400 -0.179 0.000 2.480 342 D HA 0.003 4.643 4.640 0.000 0.000 0.243 342 D C 0.572 176.838 176.300 -0.056 0.000 1.120 342 D CA -0.062 53.885 54.000 -0.088 0.000 0.835 342 D CB 0.355 41.124 40.800 -0.052 0.000 1.204 342 D HN 0.341 nan 8.370 nan 0.000 0.513 343 N N 0.444 119.108 118.700 -0.060 0.000 2.699 343 N HA 0.122 4.862 4.740 0.000 0.000 0.317 343 N C -1.341 174.250 175.510 0.135 0.000 1.661 343 N CA -0.183 52.890 53.050 0.038 0.000 0.979 343 N CB 0.491 39.017 38.487 0.066 0.000 1.329 343 N HN 0.084 nan 8.380 nan 0.000 0.497 344 D N 0.177 120.633 120.400 0.094 0.000 2.217 344 D HA 0.161 4.801 4.640 0.000 0.000 0.248 344 D C 1.872 178.237 176.300 0.108 0.000 1.008 344 D CA -0.704 53.415 54.000 0.199 0.000 0.914 344 D CB 1.453 42.379 40.800 0.209 0.000 1.182 344 D HN 0.283 nan 8.370 nan 0.000 0.451 345 I N -0.226 120.403 120.570 0.098 0.000 2.850 345 I HA 0.141 4.311 4.170 0.000 0.000 0.266 345 I C 0.467 176.619 176.117 0.058 0.000 1.257 345 I CA 0.233 61.572 61.300 0.066 0.000 1.465 345 I CB -0.275 37.759 38.000 0.056 0.000 1.091 345 I HN 0.154 nan 8.210 nan 0.000 0.467 346 A N 1.155 124.016 122.820 0.068 0.000 2.260 346 A HA 0.585 4.905 4.320 0.000 0.000 0.314 346 A C 0.815 178.426 177.584 0.045 0.000 1.257 346 A CA -0.624 51.447 52.037 0.057 0.000 0.871 346 A CB 0.820 19.861 19.000 0.069 0.000 1.166 346 A HN 0.396 nan 8.150 nan 0.000 0.522 347 L N 1.597 122.840 121.223 0.033 0.000 2.141 347 L HA -0.064 4.276 4.340 0.000 0.000 0.209 347 L C 0.878 177.759 176.870 0.019 0.000 1.094 347 L CA 0.921 55.774 54.840 0.022 0.000 0.763 347 L CB -0.230 41.840 42.059 0.019 0.000 0.908 347 L HN 0.886 nan 8.230 nan 0.000 0.437 348 N N -0.671 118.046 118.700 0.028 0.000 2.886 348 N HA 0.142 4.882 4.740 0.000 0.000 0.285 348 N C -0.652 174.886 175.510 0.046 0.000 1.706 348 N CA -0.352 52.715 53.050 0.028 0.000 0.904 348 N CB 0.191 38.692 38.487 0.024 0.000 1.224 348 N HN -0.209 nan 8.380 nan 0.000 0.488 349 V N 1.524 121.474 119.914 0.059 0.000 2.814 349 V HA 0.028 4.148 4.120 0.000 0.000 0.307 349 V C -1.661 174.504 176.094 0.118 0.000 1.089 349 V CA -0.369 61.995 62.300 0.108 0.000 1.212 349 V CB -0.166 31.730 31.823 0.122 0.000 0.912 349 V HN 0.409 nan 8.190 nan 0.000 0.497 350 P HA 0.080 nan 4.420 nan 0.000 0.267 350 P C -0.188 177.124 177.300 0.019 0.000 1.200 350 P CA -0.220 62.890 63.100 0.018 0.000 0.772 350 P CB 0.316 31.969 31.700 -0.079 0.000 0.855 351 R N 3.339 123.821 120.500 -0.030 0.000 2.399 351 R HA 0.127 4.467 4.340 0.000 0.000 0.324 351 R C -1.025 175.270 176.300 -0.010 0.000 1.030 351 R CA 0.178 56.288 56.100 0.016 0.000 0.984 351 R CB -0.614 29.645 30.300 -0.068 0.000 0.961 351 R HN 0.337 nan 8.270 nan 0.000 0.433 352 F N 3.636 123.658 119.950 0.120 0.000 2.347 352 F HA 0.310 4.837 4.527 0.000 0.000 0.366 352 F C 0.136 176.008 175.800 0.120 0.000 1.107 352 F CA -0.307 57.771 58.000 0.131 0.000 1.058 352 F CB 1.457 40.521 39.000 0.107 0.000 1.236 352 F HN 0.523 nan 8.300 nan 0.000 0.456 353 E N 1.454 121.818 120.200 0.274 0.000 2.321 353 E HA 0.458 4.809 4.350 0.000 0.000 0.278 353 E C 0.336 177.027 176.600 0.152 0.000 0.902 353 E CA -0.464 56.052 56.400 0.192 0.000 0.758 353 E CB 1.869 31.657 29.700 0.147 0.000 1.213 353 E HN 0.737 nan 8.360 nan 0.000 0.426 354 G N 2.469 111.295 108.800 0.044 0.000 2.321 354 G HA2 -0.249 3.711 3.960 0.000 0.000 0.287 354 G HA3 -0.249 3.711 3.960 0.000 0.000 0.287 354 G C 0.893 175.648 174.900 -0.242 0.000 1.018 354 G CA 0.846 45.936 45.100 -0.017 0.000 0.855 354 G HN 1.525 nan 8.290 nan 0.000 0.507 355 G N -2.890 105.510 108.800 -0.667 0.000 2.148 355 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 355 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 355 G C 0.136 174.568 174.900 -0.779 0.000 0.981 355 G CA 0.849 45.127 45.100 -1.370 0.000 0.670 355 G HN 1.332 nan 8.290 nan 0.000 0.528 356 Y N -1.532 118.600 120.300 -0.279 0.000 2.485 356 Y HA 0.718 5.269 4.550 0.000 0.000 0.345 356 Y C 0.073 175.807 175.900 -0.276 0.000 0.998 356 Y CA -1.295 56.648 58.100 -0.262 0.000 1.059 356 Y CB 1.945 40.195 38.460 -0.350 0.000 1.234 356 Y HN 0.247 nan 8.280 nan 0.000 0.461 357 L N 3.210 124.291 121.223 -0.237 0.000 2.322 357 L HA 0.572 4.912 4.340 0.000 0.000 0.281 357 L C -1.995 174.611 176.870 -0.440 0.000 1.014 357 L CA -0.993 53.601 54.840 -0.410 0.000 0.815 357 L CB 0.505 42.294 42.059 -0.451 0.000 1.247 357 L HN 0.498 nan 8.230 nan 0.000 0.421 358 Y N 5.896 126.016 120.300 -0.300 0.000 2.335 358 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 358 Y C -2.069 173.683 175.900 -0.247 0.000 0.977 358 Y CA -2.094 55.871 58.100 -0.224 0.000 1.114 358 Y CB 1.391 39.750 38.460 -0.169 0.000 1.182 358 Y HN 0.539 nan 8.280 nan 0.000 0.463 359 P HA 0.053 nan 4.420 nan 0.000 0.274 359 P C -0.858 176.400 177.300 -0.070 0.000 1.231 359 P CA -0.276 62.703 63.100 -0.202 0.000 0.790 359 P CB 1.119 32.635 31.700 -0.307 0.000 0.951 360 N N 0.748 119.406 118.700 -0.070 0.000 2.482 360 N HA 0.026 4.766 4.740 0.000 0.000 0.260 360 N C 0.469 176.080 175.510 0.167 0.000 1.236 360 N CA -0.251 52.828 53.050 0.049 0.000 0.938 360 N CB 0.466 38.995 38.487 0.069 0.000 1.128 360 N HN 0.413 nan 8.380 nan 0.000 0.448 361 D N 0.346 120.840 120.400 0.156 0.000 2.395 361 D HA 0.084 4.724 4.640 0.000 0.000 0.213 361 D C 0.844 177.199 176.300 0.093 0.000 1.110 361 D CA 0.005 54.123 54.000 0.197 0.000 0.835 361 D CB 0.337 41.242 40.800 0.175 0.000 0.965 361 D HN 0.534 nan 8.370 nan 0.000 0.505 362 G N 1.672 110.517 108.800 0.075 0.000 2.616 362 G HA2 0.313 4.273 3.960 0.000 0.000 0.268 362 G HA3 0.313 4.273 3.960 0.000 0.000 0.268 362 G C -2.551 172.347 174.900 -0.002 0.000 1.213 362 G CA -0.830 44.291 45.100 0.034 0.000 0.926 362 G HN -0.115 nan 8.290 nan 0.000 0.523 363 P HA 0.247 nan 4.420 nan 0.000 0.267 363 P C 1.046 178.305 177.300 -0.069 0.000 1.200 363 P CA 1.355 64.426 63.100 -0.047 0.000 0.772 363 P CB 0.692 32.375 31.700 -0.027 0.000 0.855 364 G N 1.572 110.301 108.800 -0.118 0.000 2.574 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.286 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.286 364 G C 0.799 175.571 174.900 -0.213 0.000 1.212 364 G CA 0.228 45.239 45.100 -0.147 0.000 0.979 364 G HN 0.492 nan 8.290 nan 0.000 0.557 365 L N 2.152 123.296 121.223 -0.132 0.000 2.478 365 L HA 0.307 4.647 4.340 0.000 0.000 0.223 365 L C 2.372 179.326 176.870 0.139 0.000 1.140 365 L CA 1.063 55.868 54.840 -0.057 0.000 0.842 365 L CB -0.621 41.432 42.059 -0.010 0.000 0.953 365 L HN 2.008 nan 8.230 nan 0.000 0.452 366 G N 0.870 109.706 108.800 0.060 0.000 2.221 366 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 366 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 366 G C 0.051 174.989 174.900 0.064 0.000 1.041 366 G CA -0.090 45.056 45.100 0.076 0.000 0.807 366 G HN 0.175 nan 8.290 nan 0.000 0.502 367 I N 0.193 120.791 120.570 0.047 0.000 2.530 367 I HA 0.459 4.629 4.170 0.000 0.000 0.297 367 I C -0.215 175.918 176.117 0.027 0.000 1.011 367 I CA -1.021 60.304 61.300 0.041 0.000 1.107 367 I CB 1.791 39.817 38.000 0.044 0.000 1.285 367 I HN 0.057 nan 8.210 nan 0.000 0.436 368 E N 6.386 126.603 120.200 0.027 0.000 2.165 368 E HA 0.446 4.797 4.350 0.000 0.000 0.266 368 E C -0.651 175.964 176.600 0.025 0.000 0.889 368 E CA -0.734 55.679 56.400 0.021 0.000 0.756 368 E CB 2.606 32.317 29.700 0.019 0.000 1.131 368 E HN 0.427 nan 8.360 nan 0.000 0.411 369 L N 2.547 123.785 121.223 0.024 0.000 2.417 369 L HA 0.133 4.473 4.340 0.000 0.000 0.268 369 L C 0.913 177.799 176.870 0.028 0.000 1.158 369 L CA -0.385 54.472 54.840 0.028 0.000 0.819 369 L CB 0.358 42.434 42.059 0.027 0.000 1.112 369 L HN 0.353 nan 8.230 nan 0.000 0.458 370 N N 2.496 121.215 118.700 0.031 0.000 2.602 370 N HA 0.000 4.740 4.740 0.000 0.000 0.238 370 N C 0.761 176.289 175.510 0.029 0.000 1.084 370 N CA -0.136 52.931 53.050 0.029 0.000 0.952 370 N CB 0.708 39.214 38.487 0.032 0.000 1.244 370 N HN 0.492 nan 8.380 nan 0.000 0.512 371 E N 1.803 122.020 120.200 0.027 0.000 2.130 371 E HA -0.215 4.135 4.350 0.000 0.000 0.196 371 E C 0.867 177.483 176.600 0.027 0.000 0.998 371 E CA 1.289 57.706 56.400 0.029 0.000 0.806 371 E CB 0.067 29.784 29.700 0.029 0.000 0.738 371 E HN 0.726 nan 8.360 nan 0.000 0.459 372 D N 1.002 121.417 120.400 0.024 0.000 2.097 372 D HA -0.173 4.467 4.640 0.000 0.000 0.195 372 D C 2.207 178.521 176.300 0.024 0.000 0.989 372 D CA 0.617 54.630 54.000 0.022 0.000 0.827 372 D CB -0.589 40.223 40.800 0.019 0.000 0.966 372 D HN 0.137 nan 8.370 nan 0.000 0.456 373 L N 1.309 122.548 121.223 0.027 0.000 2.056 373 L HA -0.116 4.225 4.340 0.000 0.000 0.207 373 L C 2.393 179.282 176.870 0.031 0.000 1.078 373 L CA 1.140 55.998 54.840 0.030 0.000 0.749 373 L CB -0.463 41.618 42.059 0.037 0.000 0.901 373 L HN -0.140 nan 8.230 nan 0.000 0.433 374 V N 0.071 120.005 119.914 0.032 0.000 2.287 374 V HA -0.334 3.786 4.120 0.000 0.000 0.248 374 V C 2.765 178.877 176.094 0.029 0.000 1.053 374 V CA 2.262 64.581 62.300 0.033 0.000 1.027 374 V CB -0.695 31.149 31.823 0.035 0.000 0.646 374 V HN 0.467 nan 8.190 nan 0.000 0.447 375 R N -0.580 119.937 120.500 0.028 0.000 2.096 375 R HA -0.114 4.227 4.340 0.000 0.000 0.235 375 R C 2.554 178.867 176.300 0.022 0.000 1.127 375 R CA 1.354 57.469 56.100 0.025 0.000 0.968 375 R CB -0.326 29.988 30.300 0.023 0.000 0.861 375 R HN 0.452 nan 8.270 nan 0.000 0.440 376 R N 0.400 120.913 120.500 0.021 0.000 2.120 376 R HA -0.059 4.281 4.340 0.000 0.000 0.234 376 R C 1.849 178.160 176.300 0.019 0.000 1.123 376 R CA 0.970 57.082 56.100 0.019 0.000 0.975 376 R CB -0.080 30.232 30.300 0.020 0.000 0.866 376 R HN 0.253 nan 8.270 nan 0.000 0.446 377 L N 1.001 122.237 121.223 0.021 0.000 2.592 377 L HA 0.106 4.446 4.340 0.000 0.000 0.227 377 L C 0.267 177.148 176.870 0.019 0.000 1.127 377 L CA -0.303 54.548 54.840 0.019 0.000 0.884 377 L CB 0.374 42.445 42.059 0.021 0.000 1.065 377 L HN -0.125 nan 8.230 nan 0.000 0.457 378 V N 1.080 121.007 119.914 0.021 0.000 2.584 378 V HA -0.109 4.011 4.120 0.000 0.000 0.303 378 V C 0.911 177.016 176.094 0.017 0.000 1.035 378 V CA 0.421 62.733 62.300 0.021 0.000 1.172 378 V CB 0.421 32.257 31.823 0.021 0.000 0.896 378 V HN 0.287 nan 8.190 nan 0.000 0.486 379 T N 8.941 123.505 114.554 0.017 0.000 2.866 379 T HA 0.058 4.408 4.350 0.000 0.000 0.293 379 T C -2.122 172.586 174.700 0.014 0.000 1.005 379 T CA -0.328 61.781 62.100 0.015 0.000 1.162 379 T CB 0.165 69.043 68.868 0.016 0.000 0.968 379 T HN 0.542 nan 8.240 nan 0.000 0.530 380 P HA 0.167 nan 4.420 nan 0.000 0.262 380 P C 1.077 178.384 177.300 0.011 0.000 1.182 380 P CA 0.930 64.036 63.100 0.011 0.000 0.761 380 P CB 0.217 31.922 31.700 0.010 0.000 0.795 381 G N 1.902 110.708 108.800 0.010 0.000 2.199 381 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 381 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 381 G C 0.153 175.059 174.900 0.010 0.000 0.982 381 G CA 0.007 45.113 45.100 0.010 0.000 0.632 381 G HN 0.539 nan 8.290 nan 0.000 0.529 382 K N -0.063 120.345 120.400 0.012 0.000 2.313 382 K HA 0.878 5.198 4.320 0.000 0.000 0.235 382 K C -0.132 176.477 176.600 0.014 0.000 1.035 382 K CA -0.215 56.080 56.287 0.013 0.000 0.868 382 K CB 2.206 34.715 32.500 0.015 0.000 1.232 382 K HN 0.755 nan 8.250 nan 0.000 0.459 383 A N 0.266 123.095 122.820 0.015 0.000 2.594 383 A HA 0.727 5.047 4.320 0.000 0.000 0.291 383 A C -1.348 176.248 177.584 0.019 0.000 1.105 383 A CA -0.751 51.295 52.037 0.016 0.000 0.694 383 A CB 1.387 20.394 19.000 0.012 0.000 1.291 383 A HN 0.702 nan 8.150 nan 0.000 0.410 384 A N 0.426 123.259 122.820 0.022 0.000 2.425 384 A HA 0.597 4.917 4.320 0.000 0.000 0.242 384 A C 0.478 178.077 177.584 0.024 0.000 1.077 384 A CA 0.166 52.220 52.037 0.029 0.000 0.781 384 A CB 0.139 19.159 19.000 0.034 0.000 1.020 384 A HN 0.918 nan 8.150 nan 0.000 0.494 385 R N 1.047 121.564 120.500 0.029 0.000 2.599 385 R HA 0.626 4.966 4.340 0.000 0.000 0.295 385 R C -1.864 174.452 176.300 0.027 0.000 0.963 385 R CA -0.414 55.699 56.100 0.022 0.000 0.883 385 R CB 1.677 31.989 30.300 0.020 0.000 1.171 385 R HN 0.509 nan 8.270 nan 0.000 0.450 386 V N 4.417 124.340 119.914 0.014 0.000 2.656 386 V HA 0.518 4.638 4.120 0.000 0.000 0.307 386 V C -0.797 175.298 176.094 0.002 0.000 1.051 386 V CA -0.760 61.546 62.300 0.010 0.000 0.893 386 V CB 2.051 33.867 31.823 -0.012 0.000 0.999 386 V HN 0.517 nan 8.190 nan 0.000 0.426 387 V N 3.530 123.449 119.914 0.010 0.000 2.638 387 V HA 0.753 4.873 4.120 0.000 0.000 0.306 387 V C 0.117 176.213 176.094 0.003 0.000 1.052 387 V CA -0.322 61.980 62.300 0.003 0.000 0.885 387 V CB 2.188 34.016 31.823 0.009 0.000 0.999 387 V HN 1.066 nan 8.190 nan 0.000 0.424 388 T N 0.000 114.549 114.554 -0.008 0.000 3.816 388 T HA 0.000 4.350 4.350 0.000 0.000 0.228 388 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 388 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 388 T HN 0.000 nan 8.240 nan 0.000 0.658