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_G 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 0.000 176.870 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.068 42.059 0.016 0.000 0.961 4 K N 0.764 121.164 120.400 0.001 0.000 2.535 4 K HA 0.626 5.202 4.320 0.427 0.000 0.250 4 K C -1.135 175.470 176.600 0.010 0.000 0.948 4 K CA -0.285 56.004 56.287 0.005 0.000 0.796 4 K CB 1.945 34.450 32.500 0.009 0.000 1.216 4 K HN 0.094 nan 8.250 nan 0.000 0.432 5 I N 3.254 123.830 120.570 0.010 0.000 2.471 5 I HA 0.087 4.513 4.170 0.427 0.000 0.286 5 I C 0.915 177.052 176.117 0.033 0.000 1.079 5 I CA 0.213 61.527 61.300 0.024 0.000 1.398 5 I CB 1.150 39.161 38.000 0.019 0.000 1.403 5 I HN 0.805 nan 8.210 nan 0.000 0.530 6 T N 1.526 116.109 114.554 0.048 0.000 3.004 6 T HA 0.247 4.853 4.350 0.427 0.000 0.266 6 T C 0.223 174.942 174.700 0.033 0.000 0.986 6 T CA -0.364 61.757 62.100 0.035 0.000 0.902 6 T CB 0.283 69.166 68.868 0.025 0.000 1.118 6 T HN 0.528 nan 8.240 nan 0.000 0.522 7 K N 0.970 121.413 120.400 0.072 0.000 2.571 7 K HA 0.567 5.143 4.320 0.427 0.000 0.252 7 K C -2.162 174.536 176.600 0.163 0.000 0.956 7 K CA -0.608 55.717 56.287 0.063 0.000 0.822 7 K CB 2.592 35.052 32.500 -0.067 0.000 1.286 7 K HN -0.004 nan 8.250 nan 0.000 0.439 8 V N 3.517 123.499 119.914 0.113 0.000 2.357 8 V HA 0.379 4.755 4.120 0.427 0.000 0.284 8 V C -0.604 175.562 176.094 0.120 0.000 1.018 8 V CA -0.604 61.772 62.300 0.126 0.000 0.841 8 V CB 1.394 33.272 31.823 0.092 0.000 0.991 8 V HN 0.772 nan 8.190 nan 0.000 0.437 9 E N 4.070 124.365 120.200 0.157 0.000 2.191 9 E HA 0.636 5.242 4.350 0.427 0.000 0.263 9 E C -1.801 174.857 176.600 0.097 0.000 0.881 9 E CA -0.478 56.002 56.400 0.133 0.000 0.757 9 E CB 2.185 32.019 29.700 0.222 0.000 1.147 9 E HN 0.462 nan 8.360 nan 0.000 0.414 10 V N 6.503 126.460 119.914 0.072 0.000 2.409 10 V HA 0.413 4.789 4.120 0.427 0.000 0.291 10 V C -0.178 175.947 176.094 0.052 0.000 1.020 10 V CA -0.605 61.731 62.300 0.061 0.000 0.848 10 V CB 1.413 33.269 31.823 0.054 0.000 0.990 10 V HN 0.636 nan 8.190 nan 0.000 0.430 11 I N 7.521 128.122 120.570 0.051 0.000 2.355 11 I HA 0.391 4.817 4.170 0.427 0.000 0.288 11 I C -2.401 173.739 176.117 0.039 0.000 0.999 11 I CA -2.004 59.322 61.300 0.044 0.000 1.163 11 I CB 2.462 40.489 38.000 0.046 0.000 1.316 11 I HN 0.401 nan 8.210 nan 0.000 0.454 12 P HA 0.300 nan 4.420 nan 0.000 0.287 12 P C -0.814 176.502 177.300 0.026 0.000 1.307 12 P CA -0.062 63.055 63.100 0.028 0.000 0.777 12 P CB 0.815 32.529 31.700 0.024 0.000 0.883 13 I N -0.184 120.402 120.570 0.027 0.000 2.693 13 I HA 0.694 5.120 4.170 0.427 0.000 0.303 13 I C -0.610 175.518 176.117 0.018 0.000 1.025 13 I CA -0.997 60.318 61.300 0.024 0.000 1.086 13 I CB 2.415 40.432 38.000 0.028 0.000 1.268 13 I HN 0.033 nan 8.210 nan 0.000 0.440 14 S N 2.117 117.825 115.700 0.014 0.000 2.647 14 S HA 0.560 5.286 4.470 0.427 0.000 0.300 14 S C -0.574 174.027 174.600 0.002 0.000 1.129 14 S CA -0.544 57.660 58.200 0.008 0.000 1.029 14 S CB 1.890 65.095 63.200 0.008 0.000 1.007 14 S HN 0.738 nan 8.310 nan 0.000 0.484 15 T N 5.459 120.009 114.554 -0.007 0.000 2.797 15 T HA 0.578 5.184 4.350 0.427 0.000 0.279 15 T C -2.715 171.966 174.700 -0.033 0.000 0.991 15 T CA -1.545 60.543 62.100 -0.021 0.000 0.979 15 T CB 1.596 70.443 68.868 -0.035 0.000 0.943 15 T HN 0.319 nan 8.240 nan 0.000 0.444 16 P HA 0.423 nan 4.420 nan 0.000 0.288 16 P C -1.112 176.149 177.300 -0.064 0.000 1.267 16 P CA -0.845 62.234 63.100 -0.036 0.000 0.815 16 P CB 0.848 32.535 31.700 -0.021 0.000 0.989 17 M N 1.566 121.130 119.600 -0.060 0.000 2.093 17 M HA 0.707 5.443 4.480 0.427 0.000 0.297 17 M C -0.883 175.384 176.300 -0.055 0.000 0.938 17 M CA -0.454 54.797 55.300 -0.081 0.000 0.920 17 M CB 2.148 34.695 32.600 -0.089 0.000 1.517 17 M HN 0.022 nan 8.290 nan 0.000 0.427 31 I N 2.292 122.853 120.570 -0.015 0.000 2.304 31 I HA 0.254 4.680 4.170 0.427 0.000 0.291 31 I C -0.567 175.549 176.117 -0.002 0.000 1.018 31 I CA -0.354 60.939 61.300 -0.011 0.000 1.260 31 I CB 1.207 39.195 38.000 -0.020 0.000 1.390 31 I HN 0.589 nan 8.210 nan 0.000 0.475 32 D N 6.295 126.697 120.400 0.003 0.000 2.396 32 D HA 0.510 5.406 4.640 0.427 0.000 0.225 32 D C 0.510 176.817 176.300 0.012 0.000 1.121 32 D CA 0.130 54.136 54.000 0.009 0.000 0.853 32 D CB 2.026 42.833 40.800 0.011 0.000 1.043 32 D HN 0.747 nan 8.370 nan 0.000 0.500 33 G N 0.188 108.999 108.800 0.018 0.000 3.251 33 G HA2 0.685 4.901 3.960 0.427 0.000 0.248 33 G HA3 0.685 4.901 3.960 0.427 0.000 0.248 33 G C -1.074 173.846 174.900 0.033 0.000 1.320 33 G CA -0.468 44.648 45.100 0.027 0.000 0.982 33 G HN 0.297 nan 8.290 nan 0.000 0.575 34 V N -0.095 119.846 119.914 0.044 0.000 2.932 34 V HA 0.500 4.876 4.120 0.427 0.000 0.307 34 V C -0.814 175.317 176.094 0.061 0.000 1.147 34 V CA -0.541 61.788 62.300 0.048 0.000 0.951 34 V CB 2.006 33.856 31.823 0.045 0.000 1.031 34 V HN 0.590 nan 8.190 nan 0.000 0.426 35 L N 4.384 125.642 121.223 0.058 0.000 2.334 35 L HA 0.691 5.287 4.340 0.427 0.000 0.276 35 L C -0.976 175.932 176.870 0.063 0.000 1.014 35 L CA -0.754 54.124 54.840 0.064 0.000 0.815 35 L CB 1.882 43.974 42.059 0.055 0.000 1.268 35 L HN 0.473 nan 8.230 nan 0.000 0.428 36 L N 2.894 124.156 121.223 0.066 0.000 2.362 36 L HA 0.553 5.149 4.340 0.427 0.000 0.271 36 L C -1.080 175.808 176.870 0.031 0.000 1.002 36 L CA -0.205 54.671 54.840 0.059 0.000 0.818 36 L CB 1.682 43.781 42.059 0.068 0.000 1.298 36 L HN 0.455 nan 8.230 nan 0.000 0.420 37 K N 5.875 126.286 120.400 0.019 0.000 2.507 37 K HA 0.532 5.108 4.320 0.427 0.000 0.252 37 K C -1.559 174.994 176.600 -0.077 0.000 0.943 37 K CA -0.480 55.756 56.287 -0.085 0.000 0.808 37 K CB 1.769 34.191 32.500 -0.130 0.000 1.142 37 K HN 0.569 nan 8.250 nan 0.000 0.426 38 L N 4.694 125.844 121.223 -0.121 0.000 2.297 38 L HA 0.338 4.934 4.340 0.427 0.000 0.277 38 L C -0.576 176.237 176.870 -0.096 0.000 1.040 38 L CA -0.872 53.945 54.840 -0.037 0.000 0.867 38 L CB 0.238 42.286 42.059 -0.018 0.000 1.244 38 L HN 0.530 nan 8.230 nan 0.000 0.433 39 H N 0.635 119.708 119.070 0.005 0.000 2.610 39 H HA 0.292 5.109 4.556 0.435 0.000 0.336 39 H C 0.439 175.764 175.328 -0.005 0.000 1.087 39 H CA -0.127 55.922 56.048 0.001 0.000 1.405 39 H CB 1.056 30.821 29.762 0.004 0.000 1.460 39 H HN 0.570 nan 8.280 nan 0.000 0.538 40 S N 0.744 116.498 115.700 0.089 0.000 2.722 40 S HA 0.122 4.848 4.470 0.427 0.000 0.292 40 S C 0.522 175.152 174.600 0.050 0.000 1.135 40 S CA -0.818 57.410 58.200 0.045 0.000 1.003 40 S CB 1.282 64.486 63.200 0.006 0.000 1.067 40 S HN 0.725 nan 8.310 nan 0.000 0.546 41 D N -0.794 119.624 120.400 0.030 0.000 2.352 41 D HA 0.006 4.902 4.640 0.427 0.000 0.232 41 D C 0.306 176.619 176.300 0.022 0.000 1.055 41 D CA 0.306 54.321 54.000 0.025 0.000 0.891 41 D CB -0.366 40.444 40.800 0.017 0.000 0.897 41 D HN 0.775 nan 8.370 nan 0.000 0.529 42 E N -0.583 119.629 120.200 0.021 0.000 2.995 42 E HA 0.374 4.980 4.350 0.427 0.000 0.203 42 E C 0.880 177.491 176.600 0.018 0.000 0.980 42 E CA -0.083 56.327 56.400 0.017 0.000 1.172 42 E CB 0.681 30.389 29.700 0.013 0.000 1.088 42 E HN 0.266 nan 8.360 nan 0.000 0.463 43 G N 1.178 109.995 108.800 0.029 0.000 2.550 43 G HA2 -0.336 3.880 3.960 0.427 0.000 0.233 43 G HA3 -0.336 3.880 3.960 0.427 0.000 0.233 43 G C 0.468 175.382 174.900 0.024 0.000 1.170 43 G CA 0.040 45.159 45.100 0.032 0.000 0.693 43 G HN 0.273 nan 8.290 nan 0.000 0.512 44 L N 1.114 122.340 121.223 0.005 0.000 2.485 44 L HA 0.454 5.050 4.340 0.427 0.000 0.275 44 L C 0.328 177.176 176.870 -0.037 0.000 1.207 44 L CA -0.114 54.714 54.840 -0.020 0.000 0.855 44 L CB 1.035 43.072 42.059 -0.036 0.000 1.114 44 L HN 0.087 nan 8.230 nan 0.000 0.485 45 V N 1.663 121.532 119.914 -0.074 0.000 2.525 45 V HA 0.447 4.823 4.120 0.427 0.000 0.299 45 V C 0.439 176.455 176.094 -0.130 0.000 1.034 45 V CA -0.656 61.551 62.300 -0.155 0.000 0.863 45 V CB 1.668 33.340 31.823 -0.251 0.000 0.999 45 V HN 0.878 nan 8.190 nan 0.000 0.423 46 G N 4.898 113.624 108.800 -0.123 0.000 2.353 46 G HA2 0.688 4.904 3.960 0.427 0.000 0.284 46 G HA3 0.688 4.904 3.960 0.427 0.000 0.284 46 G C -0.487 174.373 174.900 -0.067 0.000 1.172 46 G CA -0.342 44.711 45.100 -0.078 0.000 0.854 46 G HN 0.889 nan 8.290 nan 0.000 0.485 47 I N -0.383 120.170 120.570 -0.029 0.000 2.957 47 I HA 0.977 5.403 4.170 0.427 0.000 0.310 47 I C -0.203 175.948 176.117 0.057 0.000 1.063 47 I CA -1.417 59.882 61.300 -0.001 0.000 1.033 47 I CB 2.609 40.603 38.000 -0.009 0.000 1.230 47 I HN 0.721 nan 8.210 nan 0.000 0.447 48 A N 2.252 125.123 122.820 0.085 0.000 2.597 48 A HA 0.582 5.158 4.320 0.427 0.000 0.292 48 A C -2.168 175.504 177.584 0.147 0.000 1.057 48 A CA -0.464 51.667 52.037 0.157 0.000 0.674 48 A CB 1.682 20.835 19.000 0.256 0.000 1.278 48 A HN 0.784 nan 8.150 nan 0.000 0.416 49 D N 0.863 121.370 120.400 0.178 0.000 2.481 49 D HA 0.611 5.507 4.640 0.427 0.000 0.246 49 D C 0.884 177.305 176.300 0.202 0.000 1.109 49 D CA 0.274 54.360 54.000 0.143 0.000 0.845 49 D CB 1.945 42.804 40.800 0.099 0.000 1.160 49 D HN 0.666 nan 8.370 nan 0.000 0.534 50 A N 2.880 125.795 122.820 0.157 0.000 2.019 50 A HA 0.397 4.972 4.320 0.427 0.000 0.219 50 A C 1.350 179.018 177.584 0.140 0.000 1.164 50 A CA 1.468 53.597 52.037 0.153 0.000 0.644 50 A CB -0.863 18.187 19.000 0.084 0.000 0.805 50 A HN 1.136 nan 8.150 nan 0.000 0.449 51 G N -0.952 107.909 108.800 0.101 0.000 2.660 51 G HA2 -0.019 4.197 3.960 0.427 0.000 0.247 51 G HA3 -0.019 4.197 3.960 0.427 0.000 0.247 51 G C -0.558 174.365 174.900 0.037 0.000 1.328 51 G CA -0.059 45.082 45.100 0.068 0.000 0.884 51 G HN 0.676 nan 8.290 nan 0.000 0.531 52 D N 0.003 120.410 120.400 0.012 0.000 2.378 52 D HA 0.499 5.395 4.640 0.427 0.000 0.238 52 D C 1.186 177.477 176.300 -0.016 0.000 1.180 52 D CA 1.065 55.060 54.000 -0.008 0.000 0.895 52 D CB 0.564 41.347 40.800 -0.028 0.000 1.192 52 D HN 0.949 nan 8.370 nan 0.000 0.438 53 T N -0.684 113.858 114.554 -0.019 0.000 2.823 53 T HA 0.554 5.160 4.350 0.427 0.000 0.279 53 T C -0.348 174.316 174.700 -0.060 0.000 0.998 53 T CA -0.993 61.091 62.100 -0.027 0.000 0.994 53 T CB 1.337 70.201 68.868 -0.007 0.000 0.960 53 T HN 0.171 nan 8.240 nan 0.000 0.448 54 S N 1.264 116.898 115.700 -0.109 0.000 2.707 54 S HA 0.415 5.141 4.470 0.427 0.000 0.303 54 S C 1.334 175.818 174.600 -0.193 0.000 1.132 54 S CA -0.229 57.835 58.200 -0.226 0.000 1.046 54 S CB 1.051 63.959 63.200 -0.487 0.000 1.004 54 S HN 0.927 nan 8.310 nan 0.000 0.483 55 S N 5.332 120.991 115.700 -0.069 0.000 2.368 55 S HA -0.099 4.627 4.470 0.427 0.000 0.225 55 S C 1.855 176.488 174.600 0.055 0.000 1.030 55 S CA 1.023 59.238 58.200 0.024 0.000 0.999 55 S CB -0.661 62.603 63.200 0.108 0.000 0.844 55 S HN 0.965 nan 8.310 nan 0.000 0.459 56 W N 0.098 121.445 121.300 0.078 0.000 2.494 56 W HA 0.113 5.034 4.660 0.435 0.000 0.286 56 W C 2.050 178.628 176.519 0.100 0.000 1.218 56 W CA 0.432 57.825 57.345 0.081 0.000 1.313 56 W CB -1.040 28.467 29.460 0.077 0.000 1.105 56 W HN 0.345 nan 8.180 nan 0.000 0.561 57 Y N 2.245 122.026 120.300 -0.866 0.000 2.243 57 Y HA -0.022 4.780 4.550 0.421 0.000 0.293 57 Y C 2.904 178.635 175.900 -0.282 0.000 1.124 57 Y CA 2.810 60.500 58.100 -0.683 0.000 1.159 57 Y CB -0.296 37.471 38.460 -1.155 0.000 1.008 57 Y HN -0.133 nan 8.280 nan 0.000 0.527 58 R N -0.997 119.389 120.500 -0.190 0.000 2.276 58 R HA 0.279 4.875 4.340 0.427 0.000 0.195 58 R C 1.226 177.481 176.300 -0.074 0.000 0.908 58 R CA 1.098 57.124 56.100 -0.123 0.000 1.083 58 R CB 0.490 30.785 30.300 -0.008 0.000 1.182 58 R HN 0.267 nan 8.270 nan 0.000 0.608 59 G N 0.484 109.250 108.800 -0.056 0.000 2.141 59 G HA2 -0.247 3.969 3.960 0.427 0.000 0.242 59 G HA3 -0.247 3.969 3.960 0.427 0.000 0.242 59 G C -0.510 174.383 174.900 -0.013 0.000 0.982 59 G CA 0.396 45.485 45.100 -0.017 0.000 0.662 59 G HN 0.402 nan 8.290 nan 0.000 0.527 60 E N 0.338 120.527 120.200 -0.017 0.000 2.207 60 E HA 0.661 5.267 4.350 0.427 0.000 0.270 60 E C 0.378 176.976 176.600 -0.005 0.000 0.927 60 E CA -0.102 56.293 56.400 -0.009 0.000 0.799 60 E CB 1.719 31.416 29.700 -0.005 0.000 1.172 60 E HN 0.384 nan 8.360 nan 0.000 0.404 61 T N -1.670 112.885 114.554 0.001 0.000 2.888 61 T HA 0.185 4.791 4.350 0.427 0.000 0.288 61 T C 0.918 175.623 174.700 0.009 0.000 1.063 61 T CA -0.720 61.383 62.100 0.006 0.000 1.010 61 T CB 1.440 70.314 68.868 0.009 0.000 1.214 61 T HN 0.383 nan 8.240 nan 0.000 0.533 62 Q N 0.091 119.899 119.800 0.013 0.000 2.077 62 Q HA -0.183 4.413 4.340 0.427 0.000 0.206 62 Q C 1.460 177.469 176.000 0.015 0.000 0.989 62 Q CA 2.234 58.047 55.803 0.017 0.000 0.853 62 Q CB -0.271 28.478 28.738 0.018 0.000 0.907 62 Q HN 0.669 nan 8.270 nan 0.000 0.418 63 D N -0.273 120.135 120.400 0.013 0.000 2.144 63 D HA -0.113 4.783 4.640 0.427 0.000 0.200 63 D C 2.153 178.457 176.300 0.007 0.000 0.978 63 D CA 1.506 55.513 54.000 0.011 0.000 0.833 63 D CB -0.281 40.526 40.800 0.011 0.000 0.961 63 D HN 0.244 nan 8.370 nan 0.000 0.470 64 S N 0.274 115.975 115.700 0.001 0.000 2.368 64 S HA -0.097 4.629 4.470 0.427 0.000 0.224 64 S C 2.212 176.801 174.600 -0.019 0.000 1.029 64 S CA 0.515 58.709 58.200 -0.011 0.000 0.988 64 S CB -0.602 62.589 63.200 -0.016 0.000 0.838 64 S HN 0.228 nan 8.310 nan 0.000 0.462 65 I N 1.812 122.380 120.570 -0.003 0.000 2.252 65 I HA -0.148 4.278 4.170 0.427 0.000 0.245 65 I C 2.794 178.916 176.117 0.009 0.000 1.102 65 I CA 1.553 62.857 61.300 0.006 0.000 1.385 65 I CB -0.921 37.093 38.000 0.023 0.000 1.064 65 I HN 0.340 nan 8.210 nan 0.000 0.414 66 T N -0.448 114.115 114.554 0.015 0.000 2.746 66 T HA -0.197 4.409 4.350 0.427 0.000 0.267 66 T C 2.110 176.817 174.700 0.012 0.000 1.039 66 T CA 1.882 63.994 62.100 0.020 0.000 1.142 66 T CB -0.240 68.640 68.868 0.021 0.000 0.866 66 T HN 0.313 nan 8.240 nan 0.000 0.444 67 S N 0.535 116.242 115.700 0.012 0.000 2.355 67 S HA -0.097 4.629 4.470 0.427 0.000 0.222 67 S C 2.099 176.733 174.600 0.058 0.000 1.031 67 S CA 1.256 59.476 58.200 0.034 0.000 0.993 67 S CB -0.350 62.883 63.200 0.053 0.000 0.859 67 S HN 0.277 nan 8.310 nan 0.000 0.453 68 M N 1.387 120.966 119.600 -0.035 0.000 2.159 68 M HA 0.099 4.835 4.480 0.427 0.000 0.263 68 M C 1.634 177.697 176.300 -0.395 0.000 1.063 68 M CA 1.482 56.645 55.300 -0.229 0.000 1.110 68 M CB -0.574 31.773 32.600 -0.422 0.000 1.374 68 M HN 0.429 nan 8.290 nan 0.000 0.411 69 I N -1.579 118.895 120.570 -0.159 0.000 2.233 69 I HA -0.304 4.122 4.170 0.427 0.000 0.243 69 I C 2.157 178.309 176.117 0.058 0.000 1.093 69 I CA 0.887 62.207 61.300 0.035 0.000 1.380 69 I CB -0.460 37.624 38.000 0.141 0.000 1.067 69 I HN 0.298 nan 8.210 nan 0.000 0.413 70 C N 0.421 119.735 119.300 0.024 0.000 2.457 70 C HA -0.092 4.624 4.460 0.427 0.000 0.278 70 C C 2.280 177.239 174.990 -0.050 0.000 1.309 70 C CA 0.576 59.598 59.018 0.008 0.000 1.735 70 C CB -0.815 26.927 27.740 0.003 0.000 1.992 70 C HN 0.508 nan 8.230 nan 0.000 0.493 71 D N -0.648 119.694 120.400 -0.098 0.000 2.305 71 D HA 0.067 4.963 4.640 0.427 0.000 0.206 71 D C 1.435 177.379 176.300 -0.593 0.000 0.974 71 D CA 1.092 54.894 54.000 -0.330 0.000 0.871 71 D CB 0.067 40.628 40.800 -0.398 0.000 0.947 71 D HN 0.449 nan 8.370 nan 0.000 0.516 72 F N -0.896 118.976 119.950 -0.130 0.000 2.495 72 F HA 0.099 4.879 4.527 0.422 0.000 0.271 72 F C 1.866 177.692 175.800 0.044 0.000 0.889 72 F CA -0.347 57.589 58.000 -0.107 0.000 1.129 72 F CB -0.452 38.395 39.000 -0.254 0.000 1.169 72 F HN -0.259 nan 8.300 nan 0.000 0.781 73 F N 1.420 121.494 119.950 0.208 0.000 2.095 73 F HA -0.160 4.629 4.527 0.437 0.000 0.298 73 F C 2.565 178.401 175.800 0.060 0.000 1.104 73 F CA 0.906 58.970 58.000 0.106 0.000 1.232 73 F CB -1.724 37.320 39.000 0.073 0.000 0.987 73 F HN 0.005 nan 8.300 nan 0.000 0.475 74 A N 1.007 123.966 122.820 0.232 0.000 1.851 74 A HA -0.170 4.406 4.320 0.427 0.000 0.216 74 A C 0.119 177.751 177.584 0.081 0.000 1.195 74 A CA 2.214 54.327 52.037 0.125 0.000 0.622 74 A CB -2.223 16.825 19.000 0.079 0.000 0.831 74 A HN 0.304 nan 8.150 nan 0.000 0.444 75 P HA -0.095 nan 4.420 nan 0.000 0.220 75 P C 0.792 178.117 177.300 0.043 0.000 1.152 75 P CA 1.124 64.236 63.100 0.020 0.000 0.812 75 P CB -0.020 31.662 31.700 -0.031 0.000 0.792 76 K N -0.595 119.855 120.400 0.083 0.000 2.262 76 K HA 0.121 4.697 4.320 0.427 0.000 0.200 76 K C 1.824 178.483 176.600 0.099 0.000 1.049 76 K CA 0.688 57.034 56.287 0.099 0.000 0.979 76 K CB 0.010 32.600 32.500 0.150 0.000 0.773 76 K HN 0.155 nan 8.250 nan 0.000 0.474 77 V N -0.158 119.824 119.914 0.113 0.000 3.251 77 V HA 0.060 4.436 4.120 0.427 0.000 0.239 77 V C 1.884 178.002 176.094 0.040 0.000 1.332 77 V CA 0.178 62.520 62.300 0.069 0.000 1.224 77 V CB 0.115 31.970 31.823 0.052 0.000 1.004 77 V HN -0.023 nan 8.190 nan 0.000 0.464 78 L N -0.090 121.169 121.223 0.060 0.000 2.130 78 L HA 0.212 4.808 4.340 0.427 0.000 0.200 78 L C 0.803 177.693 176.870 0.033 0.000 1.075 78 L CA 0.641 55.504 54.840 0.039 0.000 0.768 78 L CB -0.201 41.893 42.059 0.057 0.000 0.933 78 L HN 0.162 nan 8.230 nan 0.000 0.451 79 L N 1.429 122.677 121.223 0.041 0.000 2.584 79 L HA 0.039 4.635 4.340 0.427 0.000 0.272 79 L C 1.258 178.141 176.870 0.021 0.000 1.195 79 L CA 0.788 55.647 54.840 0.030 0.000 0.920 79 L CB -0.118 41.957 42.059 0.027 0.000 1.173 79 L HN 0.512 nan 8.230 nan 0.000 0.489 80 G N 2.165 110.976 108.800 0.017 0.000 2.176 80 G HA2 -0.277 3.938 3.960 0.427 0.000 0.253 80 G HA3 -0.277 3.938 3.960 0.427 0.000 0.253 80 G C 0.129 175.035 174.900 0.010 0.000 0.979 80 G CA 0.262 45.369 45.100 0.013 0.000 0.641 80 G HN 0.608 nan 8.290 nan 0.000 0.530 81 E N 0.940 121.145 120.200 0.008 0.000 2.283 81 E HA 0.512 5.118 4.350 0.427 0.000 0.271 81 E C -0.341 176.256 176.600 -0.006 0.000 1.031 81 E CA -0.798 55.603 56.400 0.001 0.000 0.868 81 E CB 0.808 30.507 29.700 -0.002 0.000 1.094 81 E HN 0.084 nan 8.360 nan 0.000 0.401 82 D N 4.025 124.421 120.400 -0.008 0.000 2.325 82 D HA 0.097 4.993 4.640 0.427 0.000 0.251 82 D C -1.675 174.605 176.300 -0.034 0.000 1.196 82 D CA -2.053 51.939 54.000 -0.013 0.000 0.866 82 D CB 1.251 42.051 40.800 -0.000 0.000 1.101 82 D HN 0.266 nan 8.370 nan 0.000 0.476 83 P HA -0.141 nan 4.420 nan 0.000 0.225 83 P C 1.043 178.270 177.300 -0.123 0.000 1.148 83 P CA 0.976 64.023 63.100 -0.089 0.000 0.779 83 P CB -0.060 31.579 31.700 -0.101 0.000 0.780 84 T N -2.926 111.570 114.554 -0.097 0.000 3.035 84 T HA -0.009 4.597 4.350 0.427 0.000 0.268 84 T C 1.126 175.800 174.700 -0.043 0.000 1.109 84 T CA 0.448 62.500 62.100 -0.080 0.000 1.119 84 T CB -0.671 68.217 68.868 0.033 0.000 0.900 84 T HN 0.144 nan 8.240 nan 0.000 0.503 85 K N 1.313 121.689 120.400 -0.040 0.000 2.502 85 K HA 0.371 4.947 4.320 0.427 0.000 0.244 85 K C 0.649 177.217 176.600 -0.054 0.000 1.249 85 K CA -0.251 56.019 56.287 -0.029 0.000 1.193 85 K CB -0.154 32.336 32.500 -0.017 0.000 1.674 85 K HN 0.389 nan 8.250 nan 0.000 0.302 86 I N 0.767 121.290 120.570 -0.078 0.000 2.202 86 I HA -0.264 4.162 4.170 0.427 0.000 0.242 86 I C 2.209 178.297 176.117 -0.047 0.000 1.091 86 I CA 1.148 62.388 61.300 -0.100 0.000 1.368 86 I CB 0.008 37.896 38.000 -0.187 0.000 1.058 86 I HN 0.466 nan 8.210 nan 0.000 0.410 87 E N 1.032 121.221 120.200 -0.018 0.000 2.058 87 E HA -0.298 4.308 4.350 0.427 0.000 0.194 87 E C 2.107 178.700 176.600 -0.012 0.000 0.997 87 E CA 1.363 57.763 56.400 0.000 0.000 0.801 87 E CB -0.233 29.475 29.700 0.013 0.000 0.746 87 E HN 0.428 nan 8.360 nan 0.000 0.450 88 K N 0.793 121.184 120.400 -0.016 0.000 2.009 88 K HA -0.153 4.423 4.320 0.427 0.000 0.210 88 K C 2.306 178.886 176.600 -0.033 0.000 1.049 88 K CA 1.264 57.540 56.287 -0.018 0.000 0.929 88 K CB -0.192 32.300 32.500 -0.013 0.000 0.714 88 K HN 0.024 nan 8.250 nan 0.000 0.440 89 I N 0.766 121.306 120.570 -0.051 0.000 2.179 89 I HA -0.273 4.153 4.170 0.427 0.000 0.242 89 I C 2.281 178.330 176.117 -0.112 0.000 1.088 89 I CA 0.913 62.165 61.300 -0.081 0.000 1.357 89 I CB -0.194 37.751 38.000 -0.093 0.000 1.051 89 I HN 0.014 nan 8.210 nan 0.000 0.409 90 V N 1.104 120.964 119.914 -0.091 0.000 2.332 90 V HA -0.255 4.121 4.120 0.427 0.000 0.248 90 V C 2.554 178.604 176.094 -0.073 0.000 1.055 90 V CA 2.260 64.505 62.300 -0.091 0.000 1.038 90 V CB -1.432 30.370 31.823 -0.035 0.000 0.651 90 V HN 0.600 nan 8.190 nan 0.000 0.450 91 G N -0.385 108.390 108.800 -0.042 0.000 2.404 91 G HA2 -0.210 4.006 3.960 0.427 0.000 0.215 91 G HA3 -0.210 4.006 3.960 0.427 0.000 0.215 91 G C 1.729 176.613 174.900 -0.027 0.000 1.174 91 G CA 0.549 45.635 45.100 -0.023 0.000 0.780 91 G HN 0.429 nan 8.290 nan 0.000 0.537 92 R N -0.463 120.016 120.500 -0.035 0.000 2.096 92 R HA 0.080 4.676 4.340 0.427 0.000 0.235 92 R C 2.702 178.986 176.300 -0.027 0.000 1.127 92 R CA 1.172 57.261 56.100 -0.019 0.000 0.968 92 R CB -0.336 29.956 30.300 -0.013 0.000 0.861 92 R HN 0.354 nan 8.270 nan 0.000 0.440 93 M N 0.422 119.946 119.600 -0.126 0.000 2.117 93 M HA -0.158 4.578 4.480 0.427 0.000 0.262 93 M C 1.291 177.570 176.300 -0.035 0.000 1.065 93 M CA 1.451 56.616 55.300 -0.225 0.000 1.114 93 M CB -0.208 32.011 32.600 -0.634 0.000 1.361 93 M HN 0.023 nan 8.290 nan 0.000 0.408 94 D N 0.453 120.831 120.400 -0.037 0.000 2.178 94 D HA -0.091 4.805 4.640 0.427 0.000 0.202 94 D C 1.888 178.206 176.300 0.030 0.000 0.974 94 D CA 1.079 55.085 54.000 0.011 0.000 0.841 94 D CB -0.030 40.774 40.800 0.007 0.000 0.953 94 D HN 0.246 nan 8.370 nan 0.000 0.478 95 I N 0.447 121.033 120.570 0.026 0.000 2.353 95 I HA -0.143 4.283 4.170 0.427 0.000 0.248 95 I C 2.321 178.467 176.117 0.047 0.000 1.119 95 I CA 0.518 61.836 61.300 0.030 0.000 1.417 95 I CB -0.760 37.256 38.000 0.026 0.000 1.078 95 I HN 0.041 nan 8.210 nan 0.000 0.421 96 L N -0.056 121.214 121.223 0.079 0.000 2.109 96 L HA 0.016 4.612 4.340 0.427 0.000 0.207 96 L C 0.585 177.499 176.870 0.073 0.000 1.086 96 L CA 1.473 56.377 54.840 0.108 0.000 0.760 96 L CB -0.192 41.986 42.059 0.200 0.000 0.910 96 L HN 0.081 nan 8.230 nan 0.000 0.437 97 T N 0.497 115.115 114.554 0.106 0.000 2.886 97 T HA 0.365 4.971 4.350 0.427 0.000 0.292 97 T C -0.651 174.071 174.700 0.037 0.000 1.012 97 T CA -0.570 61.555 62.100 0.043 0.000 0.982 97 T CB 2.242 71.181 68.868 0.118 0.000 1.018 97 T HN 0.091 nan 8.240 nan 0.000 0.451 98 R N 2.360 122.853 120.500 -0.011 0.000 2.410 98 R HA 0.352 4.948 4.340 0.427 0.000 0.288 98 R C -0.191 176.113 176.300 0.007 0.000 1.051 98 R CA -0.024 56.078 56.100 0.002 0.000 1.021 98 R CB 0.307 30.598 30.300 -0.014 0.000 1.032 98 R HN 0.792 nan 8.270 nan 0.000 0.481 99 D N 1.896 122.312 120.400 0.027 0.000 3.321 99 D HA -0.335 4.560 4.640 0.427 0.000 0.178 99 D C -0.369 175.951 176.300 0.034 0.000 1.208 99 D CA 1.537 55.552 54.000 0.026 0.000 1.074 99 D CB -0.490 40.315 40.800 0.007 0.000 0.560 99 D HN 0.942 nan 8.370 nan 0.000 0.618 100 N N 0.606 119.317 118.700 0.018 0.000 2.735 100 N HA -0.210 4.786 4.740 0.427 0.000 0.248 100 N C 0.417 175.961 175.510 0.058 0.000 1.083 100 N CA 0.929 53.998 53.050 0.033 0.000 0.703 100 N CB -1.360 37.152 38.487 0.041 0.000 1.005 100 N HN 0.349 nan 8.380 nan 0.000 0.550 101 N N 0.964 119.682 118.700 0.030 0.000 2.104 101 N HA -0.193 4.803 4.740 0.427 0.000 0.190 101 N C 1.822 177.326 175.510 -0.009 0.000 1.024 101 N CA 1.564 54.623 53.050 0.015 0.000 0.853 101 N CB -0.136 38.358 38.487 0.012 0.000 1.008 101 N HN 0.574 nan 8.380 nan 0.000 0.424 102 Q N 0.003 119.803 119.800 -0.001 0.000 2.079 102 Q HA 0.019 4.615 4.340 0.427 0.000 0.200 102 Q C 1.909 177.893 176.000 -0.027 0.000 0.974 102 Q CA 1.348 57.142 55.803 -0.015 0.000 0.840 102 Q CB -0.092 28.654 28.738 0.013 0.000 0.898 102 Q HN 0.409 nan 8.270 nan 0.000 0.430 103 A N 1.134 123.974 122.820 0.032 0.000 1.877 103 A HA -0.211 4.365 4.320 0.427 0.000 0.216 103 A C 1.944 179.599 177.584 0.119 0.000 1.186 103 A CA 1.717 53.812 52.037 0.097 0.000 0.620 103 A CB -0.375 18.712 19.000 0.145 0.000 0.822 103 A HN 0.335 nan 8.150 nan 0.000 0.443 104 K N -0.269 120.192 120.400 0.101 0.000 2.057 104 K HA -0.033 4.543 4.320 0.427 0.000 0.207 104 K C 2.307 178.782 176.600 -0.207 0.000 1.049 104 K CA 1.087 57.338 56.287 -0.060 0.000 0.931 104 K CB -0.336 32.121 32.500 -0.071 0.000 0.714 104 K HN 0.435 nan 8.250 nan 0.000 0.440 105 A N 1.113 123.764 122.820 -0.281 0.000 1.902 105 A HA -0.167 4.409 4.320 0.427 0.000 0.217 105 A C 2.230 179.171 177.584 -1.073 0.000 1.181 105 A CA 2.072 53.718 52.037 -0.652 0.000 0.623 105 A CB -1.046 17.602 19.000 -0.587 0.000 0.818 105 A HN 0.259 nan 8.150 nan 0.000 0.443 106 T N -0.243 113.963 114.554 -0.581 0.000 2.684 106 T HA -0.147 4.459 4.350 0.427 0.000 0.267 106 T C 1.868 176.470 174.700 -0.164 0.000 1.036 106 T CA 1.696 63.612 62.100 -0.307 0.000 1.148 106 T CB -0.487 68.350 68.868 -0.052 0.000 0.863 106 T HN 0.167 nan 8.240 nan 0.000 0.436 107 V N 2.143 121.980 119.914 -0.129 0.000 2.295 107 V HA -0.176 4.200 4.120 0.427 0.000 0.246 107 V C 2.553 178.610 176.094 -0.060 0.000 1.049 107 V CA 1.860 64.123 62.300 -0.062 0.000 1.024 107 V CB -0.596 31.175 31.823 -0.085 0.000 0.648 107 V HN 0.580 nan 8.190 nan 0.000 0.447 108 D N 0.005 120.328 120.400 -0.127 0.000 2.123 108 D HA -0.223 4.673 4.640 0.427 0.000 0.196 108 D C 2.064 178.534 176.300 0.284 0.000 0.992 108 D CA 1.641 55.658 54.000 0.028 0.000 0.833 108 D CB -0.085 40.700 40.800 -0.026 0.000 0.954 108 D HN 0.374 nan 8.370 nan 0.000 0.455 109 F N 1.620 121.630 119.950 0.099 0.000 2.102 109 F HA -0.030 4.569 4.527 0.120 0.000 0.298 109 F C 2.791 178.632 175.800 0.068 0.000 1.105 109 F CA 0.733 58.778 58.000 0.074 0.000 1.239 109 F CB -1.492 37.529 39.000 0.034 0.000 0.991 109 F HN 0.014 nan 8.300 nan 0.000 0.474 110 A N 0.248 123.204 122.820 0.227 0.000 1.933 110 A HA -0.113 4.463 4.320 0.427 0.000 0.218 110 A C 2.368 179.977 177.584 0.042 0.000 1.175 110 A CA 1.301 53.399 52.037 0.101 0.000 0.628 110 A CB -1.098 17.936 19.000 0.057 0.000 0.814 110 A HN 0.378 nan 8.150 nan 0.000 0.444 111 L N -1.664 119.577 121.223 0.031 0.000 2.017 111 L HA -0.216 4.380 4.340 0.427 0.000 0.208 111 L C 2.595 179.392 176.870 -0.121 0.000 1.073 111 L CA 1.788 56.585 54.840 -0.071 0.000 0.745 111 L CB -0.761 41.226 42.059 -0.120 0.000 0.894 111 L HN 0.471 nan 8.230 nan 0.000 0.432 112 H N -1.090 117.961 119.070 -0.032 0.000 2.387 112 H HA -0.206 4.517 4.556 0.279 0.000 0.299 112 H C 1.932 177.189 175.328 -0.119 0.000 1.090 112 H CA 1.802 57.810 56.048 -0.066 0.000 1.332 112 H CB -0.107 29.640 29.762 -0.025 0.000 1.386 112 H HN 0.321 nan 8.280 nan 0.000 0.516 113 D N -0.102 120.315 120.400 0.027 0.000 2.097 113 D HA -0.135 4.761 4.640 0.427 0.000 0.195 113 D C 2.094 178.336 176.300 -0.096 0.000 0.989 113 D CA 0.548 54.519 54.000 -0.049 0.000 0.827 113 D CB -0.142 40.647 40.800 -0.019 0.000 0.966 113 D HN 0.192 nan 8.370 nan 0.000 0.456 114 L N -0.014 121.148 121.223 -0.102 0.000 2.046 114 L HA -0.074 4.522 4.340 0.427 0.000 0.208 114 L C 2.297 179.030 176.870 -0.229 0.000 1.077 114 L CA 1.329 56.086 54.840 -0.138 0.000 0.747 114 L CB -0.648 41.339 42.059 -0.120 0.000 0.896 114 L HN 0.027 nan 8.230 nan 0.000 0.432 115 V N -0.026 119.708 119.914 -0.299 0.000 2.295 115 V HA -0.203 4.172 4.120 0.427 0.000 0.246 115 V C 2.617 178.371 176.094 -0.567 0.000 1.049 115 V CA 1.767 63.738 62.300 -0.548 0.000 1.024 115 V CB -1.619 29.902 31.823 -0.504 0.000 0.648 115 V HN 0.615 nan 8.190 nan 0.000 0.447 116 G N -0.380 108.245 108.800 -0.291 0.000 2.440 116 G HA2 -0.260 3.956 3.960 0.427 0.000 0.218 116 G HA3 -0.260 3.956 3.960 0.427 0.000 0.218 116 G C 1.677 176.495 174.900 -0.136 0.000 1.154 116 G CA 0.913 45.906 45.100 -0.177 0.000 0.767 116 G HN 0.471 nan 8.290 nan 0.000 0.552 117 K N -0.211 120.104 120.400 -0.142 0.000 2.097 117 K HA -0.054 4.522 4.320 0.427 0.000 0.206 117 K C 2.583 179.136 176.600 -0.078 0.000 1.049 117 K CA 1.080 57.313 56.287 -0.090 0.000 0.933 117 K CB -0.073 32.377 32.500 -0.083 0.000 0.717 117 K HN 0.112 nan 8.250 nan 0.000 0.442 118 R N 0.623 121.027 120.500 -0.160 0.000 2.075 118 R HA -0.087 4.509 4.340 0.427 0.000 0.232 118 R C 1.465 177.819 176.300 0.090 0.000 1.126 118 R CA 1.568 57.600 56.100 -0.113 0.000 0.963 118 R CB -0.329 29.804 30.300 -0.280 0.000 0.858 118 R HN 0.073 nan 8.270 nan 0.000 0.435 119 F N -0.108 119.824 119.950 -0.030 0.000 2.797 119 F HA 0.384 5.177 4.527 0.443 0.000 0.302 119 F C 1.410 177.193 175.800 -0.028 0.000 1.130 119 F CA 0.139 58.123 58.000 -0.027 0.000 1.387 119 F CB -0.505 38.478 39.000 -0.028 0.000 1.107 119 F HN 0.320 nan 8.300 nan 0.000 0.577 120 G N 1.275 110.150 108.800 0.124 0.000 2.246 120 G HA2 -0.103 4.112 3.960 0.427 0.000 0.273 120 G HA3 -0.103 4.112 3.960 0.427 0.000 0.273 120 G C -0.114 174.808 174.900 0.037 0.000 1.055 120 G CA 0.339 45.474 45.100 0.058 0.000 0.851 120 G HN 0.614 nan 8.290 nan 0.000 0.500 121 V N -4.106 115.821 119.914 0.022 0.000 3.007 121 V HA 0.932 5.308 4.120 0.427 0.000 0.311 121 V C -2.595 173.417 176.094 -0.137 0.000 1.120 121 V CA -2.996 59.284 62.300 -0.034 0.000 0.980 121 V CB 2.432 34.264 31.823 0.014 0.000 1.033 121 V HN 0.031 nan 8.190 nan 0.000 0.429 122 P HA 0.284 nan 4.420 nan 0.000 0.272 122 P C 1.023 178.023 177.300 -0.499 0.000 1.223 122 P CA -0.080 62.757 63.100 -0.438 0.000 0.784 122 P CB 1.067 32.274 31.700 -0.822 0.000 0.923 123 V N 1.927 121.468 119.914 -0.621 0.000 2.469 123 V HA -0.279 4.097 4.120 0.427 0.000 0.251 123 V C 1.950 177.961 176.094 -0.138 0.000 1.064 123 V CA 2.071 64.103 62.300 -0.447 0.000 1.066 123 V CB -1.728 29.689 31.823 -0.676 0.000 0.667 123 V HN 0.626 nan 8.190 nan 0.000 0.461 124 Y N 0.372 120.783 120.300 0.186 0.000 2.384 124 Y HA -0.163 4.644 4.550 0.428 0.000 0.289 124 Y C 2.238 178.207 175.900 0.115 0.000 1.152 124 Y CA 0.884 59.102 58.100 0.197 0.000 1.258 124 Y CB -1.060 37.535 38.460 0.226 0.000 0.979 124 Y HN 0.216 nan 8.280 nan 0.000 0.549 125 Q N 0.769 120.637 119.800 0.114 0.000 2.230 125 Q HA 0.035 4.631 4.340 0.427 0.000 0.202 125 Q C 2.125 178.203 176.000 0.130 0.000 0.963 125 Q CA 1.067 56.962 55.803 0.153 0.000 0.866 125 Q CB -0.145 28.617 28.738 0.039 0.000 0.931 125 Q HN 0.629 nan 8.270 nan 0.000 0.452 126 L N -0.293 120.996 121.223 0.110 0.000 2.418 126 L HA 0.028 4.624 4.340 0.427 0.000 0.218 126 L C 1.540 178.505 176.870 0.159 0.000 1.125 126 L CA 0.291 55.218 54.840 0.145 0.000 0.835 126 L CB 0.009 42.167 42.059 0.164 0.000 0.953 126 L HN 0.081 nan 8.230 nan 0.000 0.454 127 L N -0.495 120.821 121.223 0.155 0.000 2.741 127 L HA 0.340 4.936 4.340 0.427 0.000 0.237 127 L C 1.143 178.096 176.870 0.138 0.000 1.178 127 L CA 0.366 55.292 54.840 0.144 0.000 0.973 127 L CB 0.212 42.349 42.059 0.129 0.000 1.255 127 L HN 0.351 nan 8.230 nan 0.000 0.498 128 G N -0.888 107.995 108.800 0.138 0.000 2.192 128 G HA2 0.021 4.237 3.960 0.427 0.000 0.193 128 G HA3 0.021 4.237 3.960 0.427 0.000 0.193 128 G C 0.511 175.481 174.900 0.117 0.000 0.999 128 G CA -0.293 44.876 45.100 0.116 0.000 0.659 128 G HN 0.781 nan 8.290 nan 0.000 0.503 129 G N -0.657 108.244 108.800 0.169 0.000 2.662 129 G HA2 0.216 4.432 3.960 0.427 0.000 0.686 129 G HA3 0.216 4.432 3.960 0.427 0.000 0.686 129 G C -0.304 174.654 174.900 0.096 0.000 1.271 129 G CA 0.271 45.475 45.100 0.173 0.000 0.816 129 G HN 1.087 nan 8.290 nan 0.000 0.608 130 K N 0.759 121.144 120.400 -0.026 0.000 2.167 130 K HA 0.384 4.960 4.320 0.427 0.000 0.275 130 K C 1.602 178.111 176.600 -0.151 0.000 1.103 130 K CA 0.445 56.566 56.287 -0.276 0.000 0.963 130 K CB -0.324 31.824 32.500 -0.586 0.000 1.243 130 K HN 0.489 nan 8.250 nan 0.000 0.407 131 T N 3.849 118.341 114.554 -0.103 0.000 2.821 131 T HA -0.038 4.568 4.350 0.427 0.000 0.267 131 T C 0.899 175.534 174.700 -0.109 0.000 1.046 131 T CA 0.964 63.017 62.100 -0.078 0.000 1.139 131 T CB -0.232 68.607 68.868 -0.048 0.000 0.871 131 T HN 0.695 nan 8.240 nan 0.000 0.454 132 I N -1.877 118.609 120.570 -0.142 0.000 2.689 132 I HA 0.521 4.947 4.170 0.427 0.000 0.299 132 I C 0.533 176.536 176.117 -0.191 0.000 1.059 132 I CA -1.022 60.187 61.300 -0.152 0.000 1.055 132 I CB 2.202 40.114 38.000 -0.147 0.000 1.243 132 I HN -0.292 nan 8.210 nan 0.000 0.425 133 E N 3.233 123.327 120.200 -0.177 0.000 2.152 133 E HA -0.036 4.570 4.350 0.427 0.000 0.192 133 E C 0.107 176.573 176.600 -0.224 0.000 0.983 133 E CA 0.895 57.192 56.400 -0.172 0.000 0.818 133 E CB 0.111 29.741 29.700 -0.118 0.000 0.758 133 E HN 0.713 nan 8.360 nan 0.000 0.467 134 R N -0.310 120.008 120.500 -0.305 0.000 2.739 134 R HA 0.577 5.173 4.340 0.427 0.000 0.271 134 R C -1.035 175.101 176.300 -0.272 0.000 1.010 134 R CA -0.703 55.106 56.100 -0.485 0.000 0.897 134 R CB 0.819 30.544 30.300 -0.957 0.000 1.236 134 R HN -0.205 nan 8.270 nan 0.000 0.466 135 I N 2.501 122.928 120.570 -0.238 0.000 2.328 135 I HA 0.343 4.769 4.170 0.427 0.000 0.287 135 I C -2.095 173.960 176.117 -0.103 0.000 1.012 135 I CA -2.580 58.642 61.300 -0.130 0.000 1.195 135 I CB 1.949 39.869 38.000 -0.133 0.000 1.350 135 I HN 0.390 nan 8.210 nan 0.000 0.464 136 P HA 0.176 nan 4.420 nan 0.000 0.271 136 P C -0.887 176.209 177.300 -0.341 0.000 1.220 136 P CA 0.114 62.838 63.100 -0.626 0.000 0.768 136 P CB 1.020 32.174 31.700 -0.910 0.000 0.848 137 L N 2.326 123.419 121.223 -0.218 0.000 2.333 137 L HA 0.777 5.373 4.340 0.427 0.000 0.269 137 L C 1.006 177.856 176.870 -0.033 0.000 1.010 137 L CA -0.679 54.157 54.840 -0.007 0.000 0.818 137 L CB 2.181 44.336 42.059 0.161 0.000 1.306 137 L HN 0.430 nan 8.230 nan 0.000 0.430 138 G N 0.929 109.420 108.800 -0.515 0.000 2.600 138 G HA2 0.738 4.954 3.960 0.427 0.000 0.303 138 G HA3 0.738 4.954 3.960 0.427 0.000 0.303 138 G C -1.978 172.448 174.900 -0.789 0.000 1.253 138 G CA -0.400 43.738 45.100 -1.602 0.000 0.974 138 G HN 0.292 nan 8.290 nan 0.000 0.483 139 L N -0.124 120.727 121.223 -0.621 0.000 2.434 139 L HA 0.642 5.238 4.340 0.427 0.000 0.260 139 L C -0.419 176.357 176.870 -0.156 0.000 0.983 139 L CA -0.668 53.963 54.840 -0.349 0.000 0.820 139 L CB 2.461 44.109 42.059 -0.685 0.000 1.361 139 L HN 0.391 nan 8.230 nan 0.000 0.410 140 V N 4.115 124.001 119.914 -0.046 0.000 2.567 140 V HA 0.457 4.833 4.120 0.427 0.000 0.289 140 V C 0.189 176.211 176.094 -0.120 0.000 1.049 140 V CA -0.653 61.592 62.300 -0.092 0.000 0.969 140 V CB 1.344 33.108 31.823 -0.098 0.000 0.995 140 V HN 0.546 nan 8.190 nan 0.000 0.471 141 L N 2.724 123.863 121.223 -0.140 0.000 2.375 141 L HA 0.686 5.282 4.340 0.427 0.000 0.268 141 L C 0.983 177.779 176.870 -0.124 0.000 1.058 141 L CA -0.422 54.342 54.840 -0.127 0.000 0.803 141 L CB 1.092 43.080 42.059 -0.118 0.000 1.212 141 L HN 0.782 nan 8.230 nan 0.000 0.451 142 G N 0.163 108.900 108.800 -0.106 0.000 2.537 142 G HA2 0.505 4.721 3.960 0.427 0.000 0.273 142 G HA3 0.505 4.721 3.960 0.427 0.000 0.273 142 G C -0.182 174.668 174.900 -0.083 0.000 1.189 142 G CA -0.288 44.754 45.100 -0.098 0.000 0.881 142 G HN 0.787 nan 8.290 nan 0.000 0.535 143 A N -0.782 121.994 122.820 -0.074 0.000 2.406 143 A HA 0.763 5.338 4.320 0.427 0.000 0.243 143 A C 0.909 178.460 177.584 -0.054 0.000 1.082 143 A CA 0.789 52.788 52.037 -0.063 0.000 0.786 143 A CB 0.271 19.236 19.000 -0.057 0.000 1.029 143 A HN 2.268 nan 8.150 nan 0.000 0.495 144 G N -0.113 108.658 108.800 -0.049 0.000 2.324 144 G HA2 0.424 4.640 3.960 0.427 0.000 0.293 144 G HA3 0.424 4.640 3.960 0.427 0.000 0.293 144 G C -1.400 173.476 174.900 -0.040 0.000 1.297 144 G CA -0.859 44.216 45.100 -0.042 0.000 0.853 144 G HN 0.647 nan 8.290 nan 0.000 0.535 145 E N 1.151 121.329 120.200 -0.035 0.000 2.383 145 E HA 0.229 4.835 4.350 0.427 0.000 0.264 145 E C -1.195 175.381 176.600 -0.039 0.000 1.050 145 E CA -1.561 54.819 56.400 -0.033 0.000 0.896 145 E CB 1.534 31.218 29.700 -0.027 0.000 0.982 145 E HN 0.174 nan 8.360 nan 0.000 0.424 146 P HA -0.220 nan 4.420 nan 0.000 0.216 146 P C 0.722 177.995 177.300 -0.045 0.000 1.157 146 P CA 1.583 64.653 63.100 -0.049 0.000 0.880 146 P CB 0.347 32.016 31.700 -0.052 0.000 0.791 147 E N -0.124 120.055 120.200 -0.036 0.000 2.110 147 E HA -0.131 4.475 4.350 0.427 0.000 0.193 147 E C 2.276 178.857 176.600 -0.032 0.000 0.988 147 E CA 1.269 57.651 56.400 -0.031 0.000 0.804 147 E CB -0.544 29.142 29.700 -0.024 0.000 0.745 147 E HN 0.219 nan 8.360 nan 0.000 0.458 148 A N 0.906 123.706 122.820 -0.033 0.000 1.898 148 A HA -0.122 4.454 4.320 0.427 0.000 0.216 148 A C 2.495 180.054 177.584 -0.042 0.000 1.181 148 A CA 1.074 53.090 52.037 -0.034 0.000 0.620 148 A CB -0.558 18.422 19.000 -0.033 0.000 0.819 148 A HN 0.122 nan 8.150 nan 0.000 0.442 149 V N -0.074 119.811 119.914 -0.048 0.000 2.515 149 V HA -0.214 4.162 4.120 0.427 0.000 0.250 149 V C 2.968 179.028 176.094 -0.057 0.000 1.058 149 V CA 1.737 64.002 62.300 -0.058 0.000 1.064 149 V CB -1.209 30.575 31.823 -0.066 0.000 0.675 149 V HN 0.600 nan 8.190 nan 0.000 0.461 150 A N -0.215 122.576 122.820 -0.049 0.000 1.930 150 A HA -0.206 4.370 4.320 0.427 0.000 0.217 150 A C 2.203 179.766 177.584 -0.036 0.000 1.175 150 A CA 1.685 53.696 52.037 -0.043 0.000 0.627 150 A CB -0.375 18.602 19.000 -0.038 0.000 0.815 150 A HN 0.605 nan 8.150 nan 0.000 0.443 151 E N -0.670 119.510 120.200 -0.034 0.000 2.072 151 E HA -0.208 4.398 4.350 0.427 0.000 0.191 151 E C 2.042 178.622 176.600 -0.033 0.000 0.985 151 E CA 1.200 57.583 56.400 -0.028 0.000 0.801 151 E CB -0.140 29.545 29.700 -0.025 0.000 0.750 151 E HN 0.803 nan 8.360 nan 0.000 0.452 152 E N 0.630 120.804 120.200 -0.044 0.000 2.110 152 E HA -0.193 4.413 4.350 0.427 0.000 0.193 152 E C 2.000 178.562 176.600 -0.063 0.000 0.988 152 E CA 0.882 57.249 56.400 -0.055 0.000 0.804 152 E CB -0.016 29.645 29.700 -0.065 0.000 0.745 152 E HN 0.220 nan 8.360 nan 0.000 0.458 153 A N 0.983 123.767 122.820 -0.059 0.000 1.877 153 A HA -0.171 4.405 4.320 0.427 0.000 0.216 153 A C 2.177 179.739 177.584 -0.036 0.000 1.186 153 A CA 1.197 53.199 52.037 -0.057 0.000 0.620 153 A CB -0.711 18.259 19.000 -0.049 0.000 0.822 153 A HN 0.309 nan 8.150 nan 0.000 0.443 154 L N -0.828 120.379 121.223 -0.025 0.000 2.083 154 L HA -0.216 4.380 4.340 0.427 0.000 0.209 154 L C 3.079 179.945 176.870 -0.006 0.000 1.083 154 L CA 1.042 55.875 54.840 -0.012 0.000 0.752 154 L CB -0.527 41.526 42.059 -0.010 0.000 0.899 154 L HN 0.462 nan 8.230 nan 0.000 0.433 155 A N -0.446 122.366 122.820 -0.013 0.000 1.898 155 A HA -0.126 4.450 4.320 0.427 0.000 0.216 155 A C 2.323 179.917 177.584 0.017 0.000 1.181 155 A CA 1.580 53.616 52.037 -0.002 0.000 0.620 155 A CB -0.708 18.283 19.000 -0.015 0.000 0.819 155 A HN 0.187 nan 8.150 nan 0.000 0.442 156 V N 0.139 120.043 119.914 -0.016 0.000 2.295 156 V HA -0.249 4.127 4.120 0.427 0.000 0.246 156 V C 2.563 178.736 176.094 0.131 0.000 1.049 156 V CA 1.950 64.246 62.300 -0.006 0.000 1.024 156 V CB -0.770 30.947 31.823 -0.177 0.000 0.648 156 V HN 0.564 nan 8.190 nan 0.000 0.447 157 L N -0.604 120.648 121.223 0.048 0.000 2.056 157 L HA -0.148 4.448 4.340 0.427 0.000 0.207 157 L C 2.754 179.637 176.870 0.021 0.000 1.078 157 L CA 1.569 56.429 54.840 0.033 0.000 0.749 157 L CB -0.592 41.472 42.059 0.010 0.000 0.901 157 L HN 0.216 nan 8.230 nan 0.000 0.433 158 R N -0.149 120.367 120.500 0.026 0.000 2.152 158 R HA -0.195 4.401 4.340 0.427 0.000 0.232 158 R C 2.089 178.402 176.300 0.021 0.000 1.117 158 R CA 1.146 57.256 56.100 0.016 0.000 0.981 158 R CB -0.167 30.142 30.300 0.016 0.000 0.870 158 R HN 0.235 nan 8.270 nan 0.000 0.451 159 E N -0.397 119.842 120.200 0.066 0.000 2.274 159 E HA -0.082 4.524 4.350 0.427 0.000 0.194 159 E C 0.983 177.542 176.600 -0.068 0.000 0.996 159 E CA 1.248 57.689 56.400 0.068 0.000 0.840 159 E CB 0.238 30.081 29.700 0.238 0.000 0.772 159 E HN 0.406 nan 8.360 nan 0.000 0.491 160 G N -1.422 107.309 108.800 -0.114 0.000 2.205 160 G HA2 -0.202 4.014 3.960 0.427 0.000 0.180 160 G HA3 -0.202 4.014 3.960 0.427 0.000 0.180 160 G C -0.005 174.546 174.900 -0.582 0.000 1.004 160 G CA -0.201 44.718 45.100 -0.302 0.000 0.670 160 G HN 0.143 nan 8.290 nan 0.000 0.496 161 F N 1.810 121.568 119.950 -0.320 0.000 2.553 161 F HA 0.337 5.119 4.527 0.424 0.000 0.356 161 F C 1.927 177.445 175.800 -0.470 0.000 1.142 161 F CA 0.498 58.272 58.000 -0.378 0.000 1.322 161 F CB 0.500 39.341 39.000 -0.266 0.000 1.126 161 F HN 0.106 nan 8.300 nan 0.000 0.599 162 H N 2.572 121.578 119.070 -0.106 0.000 2.551 162 H HA 0.095 4.907 4.556 0.427 0.000 0.266 162 H C -0.374 175.050 175.328 0.160 0.000 0.964 162 H CA 0.674 56.712 56.048 -0.017 0.000 1.180 162 H CB 0.068 29.814 29.762 -0.026 0.000 1.408 162 H HN 0.474 nan 8.280 nan 0.000 0.563 163 F N -1.847 118.215 119.950 0.188 0.000 2.719 163 F HA 0.528 5.310 4.527 0.424 0.000 0.309 163 F C -1.933 173.890 175.800 0.038 0.000 1.138 163 F CA -1.496 56.587 58.000 0.138 0.000 0.943 163 F CB 0.868 40.009 39.000 0.235 0.000 1.304 163 F HN -0.363 nan 8.300 nan 0.000 0.445 164 V N 2.277 122.358 119.914 0.280 0.000 2.495 164 V HA 0.551 4.927 4.120 0.427 0.000 0.298 164 V C -0.668 175.345 176.094 -0.134 0.000 1.031 164 V CA -0.808 61.515 62.300 0.038 0.000 0.871 164 V CB 1.656 33.466 31.823 -0.022 0.000 0.988 164 V HN 0.875 nan 8.190 nan 0.000 0.432 165 K N 5.202 125.446 120.400 -0.260 0.000 2.292 165 K HA 0.757 5.333 4.320 0.427 0.000 0.257 165 K C -1.564 174.835 176.600 -0.334 0.000 0.940 165 K CA -0.634 55.284 56.287 -0.616 0.000 0.811 165 K CB 1.533 33.630 32.500 -0.671 0.000 1.120 165 K HN 0.624 nan 8.250 nan 0.000 0.428 166 L N 3.275 124.316 121.223 -0.303 0.000 2.334 166 L HA 0.522 5.118 4.340 0.427 0.000 0.273 166 L C -0.283 176.499 176.870 -0.146 0.000 1.013 166 L CA -1.143 53.590 54.840 -0.179 0.000 0.816 166 L CB 1.851 43.830 42.059 -0.134 0.000 1.278 166 L HN 0.530 nan 8.230 nan 0.000 0.431 167 K N 1.427 121.756 120.400 -0.118 0.000 2.156 167 K HA 0.614 5.190 4.320 0.427 0.000 0.271 167 K C -0.431 176.112 176.600 -0.095 0.000 0.995 167 K CA -0.497 55.726 56.287 -0.107 0.000 0.890 167 K CB 1.830 34.269 32.500 -0.101 0.000 1.073 167 K HN 0.688 nan 8.250 nan 0.000 0.454 168 A N 2.490 125.244 122.820 -0.111 0.000 2.937 168 A HA 0.306 4.882 4.320 0.427 0.000 0.338 168 A C 1.018 178.565 177.584 -0.063 0.000 1.273 168 A CA -0.563 51.434 52.037 -0.067 0.000 0.937 168 A CB 0.040 19.013 19.000 -0.045 0.000 1.133 168 A HN 0.951 nan 8.150 nan 0.000 0.491 169 G N 0.816 109.585 108.800 -0.052 0.000 2.422 169 G HA2 0.387 4.603 3.960 0.427 0.000 0.218 169 G HA3 0.387 4.603 3.960 0.427 0.000 0.218 169 G C 1.091 176.004 174.900 0.022 0.000 1.140 169 G CA 0.762 45.834 45.100 -0.045 0.000 0.775 169 G HN 2.024 nan 8.290 nan 0.000 0.545 170 G N 0.050 108.883 108.800 0.055 0.000 2.757 170 G HA2 0.001 4.217 3.960 0.427 0.000 0.638 170 G HA3 0.001 4.217 3.960 0.427 0.000 0.638 170 G C -1.787 173.134 174.900 0.035 0.000 1.344 170 G CA -0.297 44.853 45.100 0.083 0.000 0.855 170 G HN 0.489 nan 8.290 nan 0.000 0.537 171 P HA 0.237 nan 4.420 nan 0.000 0.274 171 P C 1.437 178.755 177.300 0.030 0.000 1.264 171 P CA -0.136 62.982 63.100 0.030 0.000 0.795 171 P CB 0.380 32.086 31.700 0.009 0.000 1.064 172 L N 0.377 121.601 121.223 0.002 0.000 2.013 172 L HA -0.222 4.374 4.340 0.427 0.000 0.212 172 L C 2.264 179.134 176.870 -0.001 0.000 1.073 172 L CA 2.151 56.982 54.840 -0.016 0.000 0.753 172 L CB -1.071 40.951 42.059 -0.062 0.000 0.890 172 L HN 0.214 nan 8.230 nan 0.000 0.432 173 K N -0.046 120.351 120.400 -0.005 0.000 2.074 173 K HA -0.136 4.440 4.320 0.427 0.000 0.209 173 K C 2.105 178.703 176.600 -0.003 0.000 1.048 173 K CA 1.566 57.852 56.287 -0.002 0.000 0.926 173 K CB -0.877 31.620 32.500 -0.004 0.000 0.713 173 K HN 0.548 nan 8.250 nan 0.000 0.444 174 A N 1.973 124.793 122.820 -0.000 0.000 1.898 174 A HA -0.169 4.407 4.320 0.427 0.000 0.216 174 A C 1.823 179.402 177.584 -0.007 0.000 1.181 174 A CA 1.727 53.760 52.037 -0.006 0.000 0.620 174 A CB -0.306 18.693 19.000 -0.001 0.000 0.819 174 A HN 0.206 nan 8.150 nan 0.000 0.442 175 D N 0.146 120.557 120.400 0.017 0.000 2.117 175 D HA -0.105 4.791 4.640 0.427 0.000 0.198 175 D C 1.912 178.203 176.300 -0.014 0.000 0.982 175 D CA 1.182 55.199 54.000 0.028 0.000 0.828 175 D CB -0.333 40.532 40.800 0.109 0.000 0.967 175 D HN 0.518 nan 8.370 nan 0.000 0.464 176 I N 1.309 121.874 120.570 -0.008 0.000 2.226 176 I HA -0.244 4.182 4.170 0.427 0.000 0.245 176 I C 2.543 178.587 176.117 -0.121 0.000 1.100 176 I CA 0.969 62.249 61.300 -0.032 0.000 1.374 176 I CB -0.242 37.784 38.000 0.044 0.000 1.057 176 I HN -0.085 nan 8.210 nan 0.000 0.413 177 A N 0.609 123.386 122.820 -0.071 0.000 1.902 177 A HA -0.265 4.311 4.320 0.427 0.000 0.217 177 A C 2.418 179.932 177.584 -0.116 0.000 1.181 177 A CA 1.888 53.877 52.037 -0.080 0.000 0.623 177 A CB -0.644 18.330 19.000 -0.043 0.000 0.818 177 A HN 0.455 nan 8.150 nan 0.000 0.443 178 M N -0.252 119.286 119.600 -0.102 0.000 2.067 178 M HA -0.143 4.593 4.480 0.427 0.000 0.260 178 M C 1.976 178.182 176.300 -0.157 0.000 1.069 178 M CA 2.270 57.508 55.300 -0.105 0.000 1.117 178 M CB -0.278 32.276 32.600 -0.077 0.000 1.334 178 M HN 0.202 nan 8.290 nan 0.000 0.407 179 V N 1.093 120.881 119.914 -0.210 0.000 2.287 179 V HA -0.269 4.107 4.120 0.427 0.000 0.248 179 V C 2.755 178.564 176.094 -0.475 0.000 1.053 179 V CA 2.007 64.129 62.300 -0.298 0.000 1.027 179 V CB -1.673 29.964 31.823 -0.310 0.000 0.646 179 V HN 0.683 nan 8.190 nan 0.000 0.447 180 A N -0.017 122.380 122.820 -0.705 0.000 1.883 180 A HA -0.301 4.274 4.320 0.427 0.000 0.217 180 A C 2.210 179.659 177.584 -0.225 0.000 1.186 180 A CA 2.309 53.959 52.037 -0.644 0.000 0.624 180 A CB -0.575 18.182 19.000 -0.404 0.000 0.822 180 A HN 0.573 nan 8.150 nan 0.000 0.444 181 E N -0.141 119.961 120.200 -0.164 0.000 2.051 181 E HA -0.113 4.493 4.350 0.427 0.000 0.192 181 E C 1.847 178.403 176.600 -0.073 0.000 0.991 181 E CA 1.619 57.968 56.400 -0.086 0.000 0.799 181 E CB -0.411 29.246 29.700 -0.072 0.000 0.748 181 E HN 0.261 nan 8.360 nan 0.000 0.449 182 V N 0.542 120.400 119.914 -0.093 0.000 2.358 182 V HA -0.208 4.168 4.120 0.427 0.000 0.246 182 V C 2.517 178.586 176.094 -0.042 0.000 1.047 182 V CA 1.986 64.246 62.300 -0.067 0.000 1.035 182 V CB -0.581 31.196 31.823 -0.077 0.000 0.658 182 V HN 0.174 nan 8.190 nan 0.000 0.452 183 R N 0.435 120.906 120.500 -0.050 0.000 2.081 183 R HA -0.141 4.455 4.340 0.427 0.000 0.235 183 R C 2.425 178.743 176.300 0.030 0.000 1.131 183 R CA 1.689 57.797 56.100 0.012 0.000 0.960 183 R CB -0.604 29.735 30.300 0.064 0.000 0.856 183 R HN 0.432 nan 8.270 nan 0.000 0.436 184 R N -0.508 120.003 120.500 0.018 0.000 2.083 184 R HA -0.126 4.470 4.340 0.427 0.000 0.237 184 R C 1.924 178.233 176.300 0.016 0.000 1.137 184 R CA 1.773 57.889 56.100 0.027 0.000 0.951 184 R CB -0.377 29.933 30.300 0.017 0.000 0.851 184 R HN 0.325 nan 8.270 nan 0.000 0.434 185 A N 0.363 123.184 122.820 0.001 0.000 1.872 185 A HA -0.097 4.479 4.320 0.427 0.000 0.214 185 A C 2.205 179.792 177.584 0.005 0.000 1.187 185 A CA 1.562 53.598 52.037 -0.000 0.000 0.614 185 A CB -0.572 18.421 19.000 -0.011 0.000 0.826 185 A HN 0.347 nan 8.150 nan 0.000 0.442 186 V N -3.254 116.664 119.914 0.006 0.000 2.719 186 V HA 0.456 4.832 4.120 0.427 0.000 0.252 186 V C 1.250 177.359 176.094 0.024 0.000 1.065 186 V CA 0.660 62.968 62.300 0.013 0.000 1.086 186 V CB -1.569 30.263 31.823 0.014 0.000 0.700 186 V HN 1.818 nan 8.190 nan 0.000 0.467 187 G N 0.280 109.098 108.800 0.030 0.000 2.663 187 G HA2 -0.147 4.069 3.960 0.427 0.000 0.686 187 G HA3 -0.147 4.069 3.960 0.427 0.000 0.686 187 G C -0.381 174.546 174.900 0.046 0.000 1.288 187 G CA -0.006 45.115 45.100 0.035 0.000 0.836 187 G HN 0.260 nan 8.290 nan 0.000 0.584 188 D N -0.177 120.251 120.400 0.046 0.000 2.347 188 D HA 0.033 4.929 4.640 0.427 0.000 0.215 188 D C 1.385 177.716 176.300 0.052 0.000 0.976 188 D CA 0.996 55.027 54.000 0.052 0.000 0.884 188 D CB 0.138 40.965 40.800 0.045 0.000 0.915 188 D HN 0.436 nan 8.370 nan 0.000 0.526 189 D N 0.248 120.677 120.400 0.049 0.000 2.349 189 D HA 0.009 4.905 4.640 0.427 0.000 0.215 189 D C 0.533 176.872 176.300 0.065 0.000 1.016 189 D CA 0.108 54.140 54.000 0.053 0.000 0.870 189 D CB 0.881 41.708 40.800 0.045 0.000 0.917 189 D HN 0.025 nan 8.370 nan 0.000 0.524 190 V N 1.914 121.869 119.914 0.068 0.000 2.530 190 V HA 0.004 4.380 4.120 0.427 0.000 0.282 190 V C 0.455 176.616 176.094 0.112 0.000 1.048 190 V CA -0.760 61.591 62.300 0.085 0.000 0.997 190 V CB 1.591 33.455 31.823 0.068 0.000 0.987 190 V HN -0.023 nan 8.190 nan 0.000 0.477 191 D N 4.579 125.073 120.400 0.157 0.000 2.342 191 D HA 0.201 5.097 4.640 0.427 0.000 0.260 191 D C -0.757 175.678 176.300 0.226 0.000 1.278 191 D CA 0.002 54.120 54.000 0.197 0.000 0.910 191 D CB 0.749 41.707 40.800 0.263 0.000 1.079 191 D HN 0.336 nan 8.370 nan 0.000 0.496 192 L N 6.256 127.586 121.223 0.179 0.000 2.381 192 L HA 0.614 5.210 4.340 0.427 0.000 0.274 192 L C -1.420 175.559 176.870 0.181 0.000 0.988 192 L CA -0.698 54.217 54.840 0.125 0.000 0.824 192 L CB 1.159 43.258 42.059 0.067 0.000 1.263 192 L HN 0.279 nan 8.230 nan 0.000 0.410 193 F N 4.227 124.155 119.950 -0.037 0.000 2.664 193 F HA 0.845 5.627 4.527 0.425 0.000 0.317 193 F C -1.037 174.726 175.800 -0.061 0.000 1.108 193 F CA -1.248 56.704 58.000 -0.080 0.000 0.957 193 F CB 1.107 39.993 39.000 -0.190 0.000 1.365 193 F HN 0.448 nan 8.300 nan 0.000 0.475 194 I N -0.469 120.190 120.570 0.148 0.000 2.846 194 I HA 0.696 5.122 4.170 0.427 0.000 0.307 194 I C -1.706 174.454 176.117 0.072 0.000 1.053 194 I CA -0.735 60.575 61.300 0.017 0.000 1.050 194 I CB 2.088 40.099 38.000 0.019 0.000 1.239 194 I HN 0.604 nan 8.210 nan 0.000 0.439 195 D N 4.038 124.422 120.400 -0.027 0.000 2.492 195 D HA 0.416 5.312 4.640 0.427 0.000 0.248 195 D C 0.268 176.472 176.300 -0.161 0.000 1.101 195 D CA -0.539 53.443 54.000 -0.029 0.000 0.840 195 D CB 1.860 42.668 40.800 0.013 0.000 1.209 195 D HN 0.513 nan 8.370 nan 0.000 0.524 196 I N 1.896 122.304 120.570 -0.269 0.000 3.854 196 I HA 0.054 4.480 4.170 0.427 0.000 0.312 196 I C 0.530 176.430 176.117 -0.362 0.000 1.273 196 I CA 0.057 61.050 61.300 -0.512 0.000 1.298 196 I CB -0.966 36.433 38.000 -1.001 0.000 1.071 196 I HN 0.507 nan 8.210 nan 0.000 0.428 197 N N 1.853 120.459 118.700 -0.156 0.000 2.735 197 N HA -0.190 4.806 4.740 0.427 0.000 0.248 197 N C 1.160 176.630 175.510 -0.066 0.000 1.083 197 N CA 0.981 54.023 53.050 -0.012 0.000 0.703 197 N CB -1.632 36.796 38.487 -0.098 0.000 1.005 197 N HN 0.612 nan 8.380 nan 0.000 0.550 198 G N -1.068 107.657 108.800 -0.125 0.000 2.258 198 G HA2 -0.262 3.954 3.960 0.427 0.000 0.274 198 G HA3 -0.262 3.954 3.960 0.427 0.000 0.274 198 G C 1.044 175.866 174.900 -0.129 0.000 1.021 198 G CA 1.051 46.080 45.100 -0.119 0.000 0.798 198 G HN 1.009 nan 8.290 nan 0.000 0.507 199 A N -1.350 121.328 122.820 -0.236 0.000 2.169 199 A HA 0.401 4.977 4.320 0.427 0.000 0.212 199 A C 1.007 178.619 177.584 0.047 0.000 1.153 199 A CA 0.557 52.506 52.037 -0.148 0.000 0.756 199 A CB -0.033 18.830 19.000 -0.229 0.000 0.813 199 A HN 0.511 nan 8.150 nan 0.000 0.471 200 W N 0.883 122.159 121.300 -0.040 0.000 2.375 200 W HA 0.466 5.384 4.660 0.429 0.000 0.336 200 W C 0.572 177.077 176.519 -0.025 0.000 1.160 200 W CA -0.705 56.619 57.345 -0.036 0.000 1.266 200 W CB 0.283 29.713 29.460 -0.051 0.000 1.195 200 W HN 0.174 nan 8.180 nan 0.000 0.599 201 T N -1.144 113.547 114.554 0.228 0.000 2.849 201 T HA 0.069 4.675 4.350 0.427 0.000 0.284 201 T C 0.795 175.579 174.700 0.140 0.000 1.004 201 T CA -0.290 61.904 62.100 0.156 0.000 1.021 201 T CB 0.942 69.881 68.868 0.119 0.000 1.013 201 T HN 0.394 nan 8.240 nan 0.000 0.527 202 Y N 1.722 122.048 120.300 0.043 0.000 2.114 202 Y HA -0.250 4.556 4.550 0.426 0.000 0.282 202 Y C 2.333 178.229 175.900 -0.007 0.000 1.165 202 Y CA 2.636 60.751 58.100 0.025 0.000 1.148 202 Y CB -0.455 38.015 38.460 0.017 0.000 0.972 202 Y HN 0.854 nan 8.280 nan 0.000 0.504 203 D N -0.532 119.870 120.400 0.004 0.000 2.117 203 D HA -0.230 4.665 4.640 0.427 0.000 0.197 203 D C 1.841 177.997 176.300 -0.241 0.000 0.987 203 D CA 1.601 55.538 54.000 -0.105 0.000 0.829 203 D CB -0.803 40.002 40.800 0.009 0.000 0.961 203 D HN 0.525 nan 8.370 nan 0.000 0.460 204 Q N 0.533 120.187 119.800 -0.243 0.000 2.061 204 Q HA -0.108 4.488 4.340 0.427 0.000 0.204 204 Q C 2.471 178.030 176.000 -0.737 0.000 0.984 204 Q CA 1.859 57.383 55.803 -0.466 0.000 0.846 204 Q CB -0.234 28.209 28.738 -0.491 0.000 0.902 204 Q HN 0.441 nan 8.270 nan 0.000 0.421 205 A N 0.751 123.262 122.820 -0.516 0.000 1.865 205 A HA -0.213 4.363 4.320 0.427 0.000 0.217 205 A C 2.020 179.376 177.584 -0.381 0.000 1.191 205 A CA 1.376 53.194 52.037 -0.365 0.000 0.623 205 A CB -0.814 18.193 19.000 0.012 0.000 0.826 205 A HN 0.358 nan 8.150 nan 0.000 0.444 206 L N -0.191 120.771 121.223 -0.435 0.000 2.012 206 L HA -0.144 4.452 4.340 0.427 0.000 0.210 206 L C 2.566 179.285 176.870 -0.251 0.000 1.073 206 L CA 2.851 57.486 54.840 -0.342 0.000 0.748 206 L CB -1.192 40.630 42.059 -0.396 0.000 0.891 206 L HN 0.420 nan 8.230 nan 0.000 0.431 207 T N -1.259 113.128 114.554 -0.280 0.000 2.674 207 T HA -0.168 4.438 4.350 0.427 0.000 0.265 207 T C 1.702 176.259 174.700 -0.240 0.000 1.039 207 T CA 2.051 64.015 62.100 -0.226 0.000 1.150 207 T CB -0.488 68.246 68.868 -0.224 0.000 0.864 207 T HN 0.445 nan 8.240 nan 0.000 0.427 208 T N 2.168 116.487 114.554 -0.391 0.000 2.737 208 T HA 0.064 4.670 4.350 0.427 0.000 0.265 208 T C 2.025 176.627 174.700 -0.163 0.000 1.038 208 T CA 0.877 62.763 62.100 -0.357 0.000 1.144 208 T CB -0.416 67.997 68.868 -0.757 0.000 0.866 208 T HN 0.305 nan 8.240 nan 0.000 0.434 209 I N 0.735 121.217 120.570 -0.146 0.000 2.286 209 I HA -0.178 4.248 4.170 0.427 0.000 0.248 209 I C 2.792 178.905 176.117 -0.007 0.000 1.115 209 I CA 1.296 62.599 61.300 0.006 0.000 1.392 209 I CB -0.329 37.694 38.000 0.038 0.000 1.065 209 I HN 0.145 nan 8.210 nan 0.000 0.418 210 R N 0.678 121.146 120.500 -0.053 0.000 2.092 210 R HA -0.056 4.540 4.340 0.427 0.000 0.231 210 R C 2.429 178.710 176.300 -0.032 0.000 1.119 210 R CA 1.305 57.380 56.100 -0.042 0.000 0.970 210 R CB -0.385 29.880 30.300 -0.059 0.000 0.864 210 R HN 0.329 nan 8.270 nan 0.000 0.440 211 A N 0.871 123.671 122.820 -0.033 0.000 2.070 211 A HA -0.069 4.507 4.320 0.427 0.000 0.220 211 A C 1.906 179.527 177.584 0.061 0.000 1.159 211 A CA 1.049 53.084 52.037 -0.004 0.000 0.656 211 A CB -0.237 18.758 19.000 -0.008 0.000 0.800 211 A HN 0.190 nan 8.150 nan 0.000 0.453 212 L N -1.007 120.274 121.223 0.097 0.000 2.585 212 L HA 0.047 4.643 4.340 0.427 0.000 0.226 212 L C 1.890 178.836 176.870 0.127 0.000 1.113 212 L CA 0.110 55.093 54.840 0.238 0.000 0.876 212 L CB -0.283 41.916 42.059 0.234 0.000 1.072 212 L HN 0.411 nan 8.230 nan 0.000 0.468 213 E N 1.499 121.706 120.200 0.013 0.000 2.171 213 E HA -0.275 4.331 4.350 0.427 0.000 0.197 213 E C 1.891 178.435 176.600 -0.093 0.000 0.997 213 E CA 1.474 57.861 56.400 -0.020 0.000 0.810 213 E CB -0.091 29.591 29.700 -0.031 0.000 0.738 213 E HN 0.542 nan 8.360 nan 0.000 0.467 214 K N 0.343 120.589 120.400 -0.257 0.000 2.362 214 K HA -0.143 4.433 4.320 0.427 0.000 0.200 214 K C 0.934 177.296 176.600 -0.397 0.000 1.046 214 K CA 1.144 57.205 56.287 -0.376 0.000 0.952 214 K CB -0.105 32.073 32.500 -0.537 0.000 0.753 214 K HN 0.179 nan 8.250 nan 0.000 0.466 215 Y N 1.573 121.882 120.300 0.015 0.000 2.466 215 Y HA 0.178 4.984 4.550 0.427 0.000 0.272 215 Y C -0.128 175.787 175.900 0.025 0.000 1.169 215 Y CA -0.636 57.476 58.100 0.019 0.000 1.285 215 Y CB -0.254 38.218 38.460 0.020 0.000 1.078 215 Y HN 0.115 nan 8.280 nan 0.000 0.523 216 N N 0.869 119.634 118.700 0.107 0.000 2.705 216 N HA -0.216 4.780 4.740 0.427 0.000 0.255 216 N C -0.723 174.845 175.510 0.097 0.000 1.008 216 N CA 0.502 53.601 53.050 0.081 0.000 0.742 216 N CB -1.438 37.085 38.487 0.059 0.000 0.906 216 N HN 0.383 nan 8.380 nan 0.000 0.541 217 L N 0.628 121.919 121.223 0.114 0.000 2.485 217 L HA -0.001 4.595 4.340 0.427 0.000 0.275 217 L C 2.006 178.918 176.870 0.069 0.000 1.207 217 L CA 0.084 54.990 54.840 0.110 0.000 0.855 217 L CB 0.573 42.707 42.059 0.124 0.000 1.114 217 L HN 0.296 nan 8.230 nan 0.000 0.485 218 S N 1.726 117.462 115.700 0.060 0.000 2.447 218 S HA -0.070 4.656 4.470 0.427 0.000 0.233 218 S C 0.338 174.856 174.600 -0.138 0.000 1.006 218 S CA 0.703 58.887 58.200 -0.027 0.000 0.957 218 S CB -0.202 62.969 63.200 -0.049 0.000 0.773 218 S HN 0.788 nan 8.310 nan 0.000 0.507 219 K N -0.914 119.403 120.400 -0.140 0.000 2.772 219 K HA 0.481 5.057 4.320 0.427 0.000 0.292 219 K C -2.054 174.496 176.600 -0.083 0.000 1.049 219 K CA -1.062 55.089 56.287 -0.226 0.000 0.846 219 K CB 0.358 32.408 32.500 -0.750 0.000 1.514 219 K HN -0.011 nan 8.250 nan 0.000 0.373 220 I N 1.334 121.879 120.570 -0.041 0.000 2.410 220 I HA 0.274 4.700 4.170 0.427 0.000 0.286 220 I C -0.462 175.666 176.117 0.018 0.000 1.009 220 I CA -0.291 61.033 61.300 0.040 0.000 1.111 220 I CB 1.377 39.436 38.000 0.100 0.000 1.262 220 I HN 0.752 nan 8.210 nan 0.000 0.443 221 E N 5.405 125.623 120.200 0.030 0.000 2.229 221 E HA 0.116 4.722 4.350 0.427 0.000 0.283 221 E C -0.113 176.496 176.600 0.015 0.000 1.030 221 E CA -0.482 55.947 56.400 0.050 0.000 0.836 221 E CB 0.654 30.425 29.700 0.117 0.000 1.068 221 E HN 0.461 nan 8.360 nan 0.000 0.401 222 Q N 4.160 123.987 119.800 0.044 0.000 2.410 222 Q HA -0.169 4.427 4.340 0.427 0.000 0.369 222 Q C -2.009 173.939 176.000 -0.086 0.000 1.342 222 Q CA 0.638 56.445 55.803 0.007 0.000 1.133 222 Q CB -0.065 28.701 28.738 0.046 0.000 1.288 222 Q HN 0.479 nan 8.270 nan 0.000 0.320 223 P HA -0.086 nan 4.420 nan 0.000 0.222 223 P C 0.066 177.341 177.300 -0.042 0.000 1.153 223 P CA 0.969 63.996 63.100 -0.123 0.000 0.798 223 P CB 0.363 32.147 31.700 0.140 0.000 0.796 224 L N -0.707 120.503 121.223 -0.023 0.000 2.304 224 L HA 0.513 5.109 4.340 0.427 0.000 0.268 224 L C -2.418 174.348 176.870 -0.173 0.000 1.010 224 L CA -3.100 51.704 54.840 -0.060 0.000 0.813 224 L CB 0.787 42.814 42.059 -0.053 0.000 1.315 224 L HN -0.372 nan 8.230 nan 0.000 0.445 225 P HA -0.039 nan 4.420 nan 0.000 0.267 225 P C 0.022 177.031 177.300 -0.485 0.000 1.201 225 P CA 0.162 62.989 63.100 -0.455 0.000 0.775 225 P CB 0.643 31.821 31.700 -0.870 0.000 0.854 226 A N 3.688 126.356 122.820 -0.253 0.000 1.917 226 A HA -0.176 4.400 4.320 0.427 0.000 0.219 226 A C 1.703 179.235 177.584 -0.087 0.000 1.182 226 A CA 1.758 53.737 52.037 -0.096 0.000 0.633 226 A CB -1.505 17.519 19.000 0.041 0.000 0.819 226 A HN 0.832 nan 8.150 nan 0.000 0.448 227 W N -0.804 120.519 121.300 0.038 0.000 2.905 227 W HA 0.158 5.073 4.660 0.425 0.000 0.251 227 W C -0.055 176.487 176.519 0.039 0.000 1.305 227 W CA 0.480 57.846 57.345 0.035 0.000 1.465 227 W CB -0.701 28.780 29.460 0.034 0.000 1.122 227 W HN 0.358 nan 8.180 nan 0.000 0.659 228 D N 2.437 122.491 120.400 -0.576 0.000 2.934 228 D HA 0.092 4.988 4.640 0.427 0.000 0.237 228 D C 1.558 177.781 176.300 -0.128 0.000 1.158 228 D CA 0.126 53.889 54.000 -0.396 0.000 0.971 228 D CB -0.420 39.958 40.800 -0.704 0.000 1.123 228 D HN 0.075 nan 8.370 nan 0.000 0.467 229 L N 0.077 121.291 121.223 -0.015 0.000 2.131 229 L HA -0.121 4.475 4.340 0.427 0.000 0.210 229 L C 1.599 178.474 176.870 0.009 0.000 1.092 229 L CA 0.828 55.667 54.840 -0.001 0.000 0.759 229 L CB -0.154 41.918 42.059 0.022 0.000 0.903 229 L HN 0.170 nan 8.230 nan 0.000 0.435 230 D N 0.263 120.678 120.400 0.024 0.000 2.144 230 D HA -0.117 4.779 4.640 0.427 0.000 0.200 230 D C 2.129 178.433 176.300 0.007 0.000 0.978 230 D CA 1.487 55.496 54.000 0.015 0.000 0.833 230 D CB -0.205 40.608 40.800 0.020 0.000 0.961 230 D HN 0.344 nan 8.370 nan 0.000 0.470 231 G N 1.118 109.923 108.800 0.008 0.000 2.421 231 G HA2 -0.231 3.985 3.960 0.427 0.000 0.216 231 G HA3 -0.231 3.985 3.960 0.427 0.000 0.216 231 G C 1.614 176.592 174.900 0.130 0.000 1.171 231 G CA 0.527 45.664 45.100 0.062 0.000 0.775 231 G HN 0.105 nan 8.290 nan 0.000 0.543 232 M N 1.126 120.761 119.600 0.058 0.000 2.108 232 M HA -0.032 4.704 4.480 0.427 0.000 0.261 232 M C 3.008 179.347 176.300 0.065 0.000 1.066 232 M CA 1.480 56.815 55.300 0.058 0.000 1.107 232 M CB -1.069 31.539 32.600 0.013 0.000 1.356 232 M HN 0.340 nan 8.290 nan 0.000 0.406 233 A N -0.300 122.547 122.820 0.045 0.000 1.930 233 A HA -0.160 4.416 4.320 0.427 0.000 0.217 233 A C 2.355 179.975 177.584 0.060 0.000 1.175 233 A CA 1.540 53.599 52.037 0.037 0.000 0.627 233 A CB -0.661 18.349 19.000 0.016 0.000 0.815 233 A HN 0.452 nan 8.150 nan 0.000 0.443 234 R N -0.949 119.599 120.500 0.079 0.000 2.092 234 R HA -0.095 4.501 4.340 0.427 0.000 0.231 234 R C 2.027 178.466 176.300 0.232 0.000 1.119 234 R CA 1.453 57.615 56.100 0.103 0.000 0.970 234 R CB -0.352 29.941 30.300 -0.013 0.000 0.864 234 R HN 0.435 nan 8.270 nan 0.000 0.440 235 L N 1.421 122.825 121.223 0.301 0.000 2.017 235 L HA -0.144 4.452 4.340 0.427 0.000 0.208 235 L C 2.063 178.997 176.870 0.108 0.000 1.073 235 L CA 1.763 56.728 54.840 0.208 0.000 0.745 235 L CB -0.386 41.749 42.059 0.127 0.000 0.894 235 L HN 0.074 nan 8.230 nan 0.000 0.432 236 R N -0.773 119.780 120.500 0.088 0.000 2.200 236 R HA -0.089 4.507 4.340 0.427 0.000 0.234 236 R C 1.797 178.129 176.300 0.053 0.000 1.127 236 R CA 0.928 57.063 56.100 0.059 0.000 0.989 236 R CB -0.684 29.642 30.300 0.044 0.000 0.869 236 R HN 0.565 nan 8.270 nan 0.000 0.459 237 G N -0.016 108.823 108.800 0.066 0.000 3.042 237 G HA2 -0.039 4.177 3.960 0.427 0.000 0.212 237 G HA3 -0.039 4.177 3.960 0.427 0.000 0.212 237 G C 0.992 175.927 174.900 0.058 0.000 1.166 237 G CA -0.097 45.035 45.100 0.053 0.000 0.767 237 G HN 0.047 nan 8.290 nan 0.000 0.546 238 K N -0.014 120.427 120.400 0.068 0.000 2.481 238 K HA 0.240 4.816 4.320 0.427 0.000 0.210 238 K C 0.183 176.798 176.600 0.025 0.000 1.161 238 K CA 0.078 56.399 56.287 0.056 0.000 1.023 238 K CB 1.292 33.848 32.500 0.093 0.000 0.971 238 K HN 0.329 nan 8.250 nan 0.000 0.577 239 V N -3.375 116.554 119.914 0.025 0.000 3.007 239 V HA 0.771 5.147 4.120 0.427 0.000 0.311 239 V C 0.701 176.810 176.094 0.024 0.000 1.120 239 V CA -0.606 61.703 62.300 0.016 0.000 0.980 239 V CB 1.876 33.705 31.823 0.011 0.000 1.033 239 V HN -0.104 nan 8.190 nan 0.000 0.429 240 A N 1.525 124.357 122.820 0.020 0.000 1.975 240 A HA 0.229 4.805 4.320 0.427 0.000 0.215 240 A C 1.266 178.869 177.584 0.032 0.000 1.170 240 A CA 1.207 53.258 52.037 0.023 0.000 0.656 240 A CB -0.648 18.361 19.000 0.016 0.000 0.821 240 A HN 1.012 nan 8.150 nan 0.000 0.449 241 T N 3.069 117.645 114.554 0.037 0.000 2.902 241 T HA 0.339 4.945 4.350 0.427 0.000 0.301 241 T C -2.471 172.263 174.700 0.056 0.000 1.012 241 T CA -0.536 61.591 62.100 0.045 0.000 1.151 241 T CB 0.531 69.431 68.868 0.054 0.000 0.946 241 T HN 0.124 nan 8.240 nan 0.000 0.542 242 P HA 0.163 nan 4.420 nan 0.000 0.267 242 P C -0.595 176.790 177.300 0.140 0.000 1.200 242 P CA -0.239 62.929 63.100 0.113 0.000 0.772 242 P CB 0.360 32.158 31.700 0.164 0.000 0.855 243 I N 3.635 124.307 120.570 0.170 0.000 2.382 243 I HA 0.274 4.700 4.170 0.427 0.000 0.286 243 I C -0.281 175.983 176.117 0.246 0.000 1.002 243 I CA -0.815 60.585 61.300 0.166 0.000 1.135 243 I CB 0.379 38.436 38.000 0.094 0.000 1.288 243 I HN 0.288 nan 8.210 nan 0.000 0.448 244 Y N 3.686 123.948 120.300 -0.063 0.000 2.419 244 Y HA 0.667 5.472 4.550 0.425 0.000 0.328 244 Y C 0.604 176.489 175.900 -0.025 0.000 1.162 244 Y CA -1.277 56.781 58.100 -0.069 0.000 1.174 244 Y CB 1.803 40.183 38.460 -0.134 0.000 1.228 244 Y HN 0.611 nan 8.280 nan 0.000 0.473 245 A N 1.941 124.821 122.820 0.100 0.000 2.304 245 A HA 0.491 5.067 4.320 0.427 0.000 0.323 245 A C -0.006 177.669 177.584 0.151 0.000 1.195 245 A CA -0.295 51.795 52.037 0.088 0.000 0.826 245 A CB 0.755 19.771 19.000 0.028 0.000 1.184 245 A HN 0.772 nan 8.150 nan 0.000 0.496 246 D N 1.200 121.697 120.400 0.160 0.000 3.061 246 D HA 0.013 4.909 4.640 0.427 0.000 0.243 246 D C 1.247 177.659 176.300 0.187 0.000 1.572 246 D CA 0.615 54.745 54.000 0.217 0.000 1.269 246 D CB -0.103 40.848 40.800 0.252 0.000 1.023 246 D HN 0.438 nan 8.370 nan 0.000 0.280 247 E N 0.296 120.585 120.200 0.149 0.000 2.171 247 E HA -0.077 4.529 4.350 0.427 0.000 0.197 247 E C 2.111 178.723 176.600 0.020 0.000 0.997 247 E CA 1.239 57.650 56.400 0.019 0.000 0.810 247 E CB -0.139 29.573 29.700 0.020 0.000 0.738 247 E HN 0.093 nan 8.360 nan 0.000 0.467 248 S N -0.162 115.562 115.700 0.041 0.000 2.423 248 S HA 0.000 4.726 4.470 0.427 0.000 0.231 248 S C 1.080 175.697 174.600 0.029 0.000 1.014 248 S CA 0.732 58.945 58.200 0.021 0.000 0.965 248 S CB 0.101 63.301 63.200 0.001 0.000 0.785 248 S HN 0.322 nan 8.310 nan 0.000 0.495 249 A N 1.387 124.262 122.820 0.091 0.000 3.016 249 A HA 0.434 5.010 4.320 0.427 0.000 0.303 249 A C 0.869 178.646 177.584 0.322 0.000 1.507 249 A CA -0.529 51.590 52.037 0.137 0.000 1.196 249 A CB 0.110 19.238 19.000 0.213 0.000 1.169 249 A HN 0.434 nan 8.150 nan 0.000 0.544 250 Q N 0.732 120.632 119.800 0.168 0.000 2.514 250 Q HA 0.102 4.698 4.340 0.427 0.000 0.208 250 Q C 0.072 176.194 176.000 0.203 0.000 0.938 250 Q CA 0.317 56.242 55.803 0.204 0.000 0.892 250 Q CB 0.236 29.001 28.738 0.045 0.000 1.050 250 Q HN 0.649 nan 8.270 nan 0.000 0.595 251 E N 0.667 120.835 120.200 -0.054 0.000 2.254 251 E HA 0.127 4.733 4.350 0.427 0.000 0.261 251 E C 1.260 177.707 176.600 -0.254 0.000 1.051 251 E CA -0.287 56.019 56.400 -0.156 0.000 0.902 251 E CB 1.069 30.512 29.700 -0.429 0.000 1.168 251 E HN 0.286 nan 8.360 nan 0.000 0.423 252 L N 1.019 122.164 121.223 -0.130 0.000 2.012 252 L HA -0.249 4.347 4.340 0.427 0.000 0.210 252 L C 2.383 179.173 176.870 -0.134 0.000 1.073 252 L CA 1.479 56.244 54.840 -0.125 0.000 0.748 252 L CB -0.745 41.312 42.059 -0.004 0.000 0.891 252 L HN 0.581 nan 8.230 nan 0.000 0.431 253 H N -1.285 117.753 119.070 -0.054 0.000 2.457 253 H HA -0.109 4.702 4.556 0.426 0.000 0.294 253 H C 1.232 176.526 175.328 -0.057 0.000 1.064 253 H CA 1.136 57.155 56.048 -0.050 0.000 1.330 253 H CB -0.501 29.246 29.762 -0.024 0.000 1.395 253 H HN 0.388 nan 8.280 nan 0.000 0.541 254 D N 1.219 121.384 120.400 -0.391 0.000 2.097 254 D HA -0.082 4.814 4.640 0.427 0.000 0.197 254 D C 2.374 178.563 176.300 -0.185 0.000 0.984 254 D CA 0.509 54.373 54.000 -0.227 0.000 0.826 254 D CB -0.071 40.591 40.800 -0.231 0.000 0.973 254 D HN 0.236 nan 8.370 nan 0.000 0.460 255 L N 0.635 121.694 121.223 -0.273 0.000 2.042 255 L HA -0.149 4.447 4.340 0.427 0.000 0.210 255 L C 2.371 179.115 176.870 -0.211 0.000 1.076 255 L CA 0.939 55.587 54.840 -0.320 0.000 0.749 255 L CB -1.001 40.757 42.059 -0.501 0.000 0.893 255 L HN 0.079 nan 8.230 nan 0.000 0.432 256 L N -0.469 120.663 121.223 -0.151 0.000 2.046 256 L HA -0.114 4.482 4.340 0.427 0.000 0.208 256 L C 2.485 179.314 176.870 -0.068 0.000 1.077 256 L CA 1.987 56.770 54.840 -0.095 0.000 0.747 256 L CB -0.891 41.141 42.059 -0.046 0.000 0.896 256 L HN 0.176 nan 8.230 nan 0.000 0.432 257 A N -0.282 122.510 122.820 -0.048 0.000 1.902 257 A HA -0.161 4.415 4.320 0.427 0.000 0.217 257 A C 2.273 179.831 177.584 -0.044 0.000 1.181 257 A CA 1.996 54.018 52.037 -0.025 0.000 0.623 257 A CB -0.860 18.144 19.000 0.006 0.000 0.818 257 A HN 0.514 nan 8.150 nan 0.000 0.443 258 I N 0.362 120.887 120.570 -0.074 0.000 2.226 258 I HA -0.269 4.157 4.170 0.427 0.000 0.245 258 I C 2.514 178.580 176.117 -0.085 0.000 1.100 258 I CA 1.822 63.073 61.300 -0.082 0.000 1.374 258 I CB -0.385 37.545 38.000 -0.116 0.000 1.057 258 I HN 0.604 nan 8.210 nan 0.000 0.413 259 I N -1.116 119.393 120.570 -0.102 0.000 2.353 259 I HA -0.175 4.251 4.170 0.427 0.000 0.248 259 I C 2.094 178.173 176.117 -0.064 0.000 1.119 259 I CA 1.563 62.807 61.300 -0.093 0.000 1.417 259 I CB -0.574 37.360 38.000 -0.110 0.000 1.078 259 I HN 0.130 nan 8.210 nan 0.000 0.421 260 N N 1.946 120.614 118.700 -0.054 0.000 2.244 260 N HA -0.108 4.888 4.740 0.427 0.000 0.183 260 N C 1.580 177.074 175.510 -0.027 0.000 1.016 260 N CA 1.341 54.369 53.050 -0.036 0.000 0.866 260 N CB -0.193 38.278 38.487 -0.028 0.000 0.980 260 N HN 0.554 nan 8.380 nan 0.000 0.430 261 K N -0.354 120.031 120.400 -0.026 0.000 2.393 261 K HA 0.176 4.752 4.320 0.427 0.000 0.193 261 K C 0.473 177.062 176.600 -0.018 0.000 1.026 261 K CA 0.232 56.510 56.287 -0.016 0.000 1.064 261 K CB 0.448 32.943 32.500 -0.008 0.000 0.833 261 K HN 0.119 nan 8.250 nan 0.000 0.521 262 G N 1.632 110.414 108.800 -0.029 0.000 2.333 262 G HA2 -0.295 3.921 3.960 0.427 0.000 0.296 262 G HA3 -0.295 3.921 3.960 0.427 0.000 0.296 262 G C 0.485 175.371 174.900 -0.023 0.000 1.059 262 G CA 0.288 45.370 45.100 -0.030 0.000 1.050 262 G HN 0.383 nan 8.290 nan 0.000 0.508 263 A N -1.186 121.615 122.820 -0.032 0.000 2.275 263 A HA 0.821 5.397 4.320 0.427 0.000 0.212 263 A C 1.254 178.820 177.584 -0.031 0.000 1.201 263 A CA 1.410 53.434 52.037 -0.021 0.000 0.843 263 A CB 0.199 19.186 19.000 -0.021 0.000 0.873 263 A HN 2.333 nan 8.150 nan 0.000 0.492 264 A N -1.111 121.674 122.820 -0.059 0.000 2.604 264 A HA 0.563 5.139 4.320 0.427 0.000 0.295 264 A C -0.730 176.768 177.584 -0.144 0.000 1.067 264 A CA -0.355 51.627 52.037 -0.091 0.000 0.683 264 A CB 0.556 19.483 19.000 -0.121 0.000 1.281 264 A HN 0.023 nan 8.150 nan 0.000 0.407 265 D N 0.243 120.525 120.400 -0.196 0.000 2.379 265 D HA 0.355 5.251 4.640 0.427 0.000 0.208 265 D C 0.686 176.602 176.300 -0.640 0.000 1.065 265 D CA 1.414 55.269 54.000 -0.240 0.000 0.848 265 D CB 1.263 42.036 40.800 -0.046 0.000 0.949 265 D HN 0.945 nan 8.370 nan 0.000 0.509 266 G N 0.189 108.358 108.800 -1.052 0.000 2.523 266 G HA2 0.538 4.754 3.960 0.427 0.000 0.291 266 G HA3 0.538 4.754 3.960 0.427 0.000 0.291 266 G C -1.881 172.508 174.900 -0.851 0.000 1.450 266 G CA -0.716 43.451 45.100 -1.555 0.000 0.790 266 G HN 0.008 nan 8.290 nan 0.000 0.496 267 L N 0.145 121.137 121.223 -0.385 0.000 2.393 267 L HA 0.754 5.350 4.340 0.427 0.000 0.260 267 L C -0.423 176.576 176.870 0.215 0.000 1.002 267 L CA -1.133 53.730 54.840 0.038 0.000 0.818 267 L CB 2.415 44.573 42.059 0.166 0.000 1.369 267 L HN 0.389 nan 8.230 nan 0.000 0.412 268 M N 3.007 122.773 119.600 0.276 0.000 2.535 268 M HA 0.621 5.357 4.480 0.427 0.000 0.314 268 M C -0.760 175.618 176.300 0.130 0.000 1.153 268 M CA -0.462 54.959 55.300 0.202 0.000 0.924 268 M CB 2.254 34.968 32.600 0.190 0.000 1.710 268 M HN 0.585 nan 8.290 nan 0.000 0.451 269 I N 1.021 121.541 120.570 -0.082 0.000 3.042 269 I HA 0.612 5.038 4.170 0.427 0.000 0.310 269 I C -1.295 174.710 176.117 -0.188 0.000 1.117 269 I CA -0.661 60.389 61.300 -0.417 0.000 1.003 269 I CB 2.658 40.070 38.000 -0.979 0.000 1.228 269 I HN 0.703 nan 8.210 nan 0.000 0.443 270 K N 2.340 122.621 120.400 -0.198 0.000 2.535 270 K HA 0.237 4.813 4.320 0.427 0.000 0.251 270 K C 0.336 176.902 176.600 -0.058 0.000 0.942 270 K CA -0.287 55.968 56.287 -0.052 0.000 0.798 270 K CB 2.143 34.677 32.500 0.056 0.000 1.267 270 K HN 0.772 nan 8.250 nan 0.000 0.434 271 T N -0.718 113.851 114.554 0.026 0.000 2.759 271 T HA -0.229 4.377 4.350 0.427 0.000 0.269 271 T C 1.425 176.233 174.700 0.179 0.000 1.042 271 T CA 1.364 63.546 62.100 0.137 0.000 1.140 271 T CB -0.041 68.997 68.868 0.283 0.000 0.864 271 T HN 0.510 nan 8.240 nan 0.000 0.455 272 Q N 0.888 120.800 119.800 0.186 0.000 2.172 272 Q HA 0.149 4.745 4.340 0.427 0.000 0.200 272 Q C 2.323 178.358 176.000 0.058 0.000 0.964 272 Q CA 1.131 56.999 55.803 0.108 0.000 0.855 272 Q CB -0.212 28.603 28.738 0.128 0.000 0.918 272 Q HN 0.654 nan 8.270 nan 0.000 0.444 273 K N 0.330 120.773 120.400 0.072 0.000 2.031 273 K HA -0.047 4.529 4.320 0.427 0.000 0.205 273 K C 1.972 178.580 176.600 0.013 0.000 1.049 273 K CA 1.098 57.415 56.287 0.049 0.000 0.939 273 K CB -0.161 32.389 32.500 0.085 0.000 0.717 273 K HN 0.186 nan 8.250 nan 0.000 0.438 274 A N 0.203 122.997 122.820 -0.044 0.000 1.972 274 A HA 0.017 4.593 4.320 0.427 0.000 0.219 274 A C 1.612 179.218 177.584 0.037 0.000 1.169 274 A CA 1.765 53.789 52.037 -0.022 0.000 0.635 274 A CB -0.646 18.264 19.000 -0.150 0.000 0.810 274 A HN 0.654 nan 8.150 nan 0.000 0.446 275 G N -3.683 105.118 108.800 0.002 0.000 2.154 275 G HA2 0.419 4.635 3.960 0.427 0.000 0.186 275 G HA3 0.419 4.635 3.960 0.427 0.000 0.186 275 G C 0.990 175.843 174.900 -0.078 0.000 1.000 275 G CA 0.327 45.410 45.100 -0.027 0.000 0.664 275 G HN 2.365 nan 8.290 nan 0.000 0.513 276 G N -1.747 107.022 108.800 -0.052 0.000 2.361 276 G HA2 0.314 4.530 3.960 0.427 0.000 0.331 276 G HA3 0.314 4.530 3.960 0.427 0.000 0.331 276 G C 0.586 175.568 174.900 0.137 0.000 1.324 276 G CA -0.129 44.947 45.100 -0.039 0.000 0.984 276 G HN 0.855 nan 8.290 nan 0.000 0.586 277 L N -0.172 121.161 121.223 0.182 0.000 2.056 277 L HA 0.023 4.619 4.340 0.427 0.000 0.207 277 L C 2.924 179.831 176.870 0.060 0.000 1.078 277 L CA 1.472 56.340 54.840 0.047 0.000 0.749 277 L CB -0.406 41.487 42.059 -0.277 0.000 0.901 277 L HN 0.532 nan 8.230 nan 0.000 0.433 278 L N -0.005 121.295 121.223 0.129 0.000 1.994 278 L HA -0.187 4.409 4.340 0.427 0.000 0.208 278 L C 2.547 179.489 176.870 0.119 0.000 1.071 278 L CA 1.858 56.788 54.840 0.150 0.000 0.745 278 L CB -0.655 41.506 42.059 0.170 0.000 0.892 278 L HN 0.053 nan 8.230 nan 0.000 0.431 279 K N -0.076 120.387 120.400 0.105 0.000 2.152 279 K HA -0.056 4.520 4.320 0.427 0.000 0.206 279 K C 2.056 178.752 176.600 0.159 0.000 1.048 279 K CA 1.281 57.638 56.287 0.116 0.000 0.933 279 K CB -0.649 31.904 32.500 0.089 0.000 0.721 279 K HN 0.507 nan 8.250 nan 0.000 0.447 280 A N 1.367 124.258 122.820 0.119 0.000 1.930 280 A HA -0.184 4.392 4.320 0.427 0.000 0.217 280 A C 2.153 179.848 177.584 0.186 0.000 1.175 280 A CA 1.202 53.301 52.037 0.103 0.000 0.627 280 A CB -0.345 18.674 19.000 0.032 0.000 0.815 280 A HN 0.369 nan 8.150 nan 0.000 0.443 281 Q N -0.594 119.298 119.800 0.154 0.000 2.084 281 Q HA -0.164 4.432 4.340 0.427 0.000 0.202 281 Q C 2.331 178.432 176.000 0.169 0.000 0.978 281 Q CA 1.532 57.429 55.803 0.158 0.000 0.844 281 Q CB -0.183 28.632 28.738 0.128 0.000 0.898 281 Q HN 0.628 nan 8.270 nan 0.000 0.426 282 R N -0.441 120.156 120.500 0.162 0.000 2.075 282 R HA -0.164 4.432 4.340 0.427 0.000 0.232 282 R C 1.867 178.268 176.300 0.168 0.000 1.126 282 R CA 1.429 57.608 56.100 0.132 0.000 0.963 282 R CB -0.370 29.998 30.300 0.112 0.000 0.858 282 R HN 0.366 nan 8.270 nan 0.000 0.435 283 W N 1.414 122.726 121.300 0.019 0.000 2.338 283 W HA -0.177 4.744 4.660 0.436 0.000 0.304 283 W C 1.513 178.031 176.519 -0.001 0.000 1.212 283 W CA 1.306 58.656 57.345 0.009 0.000 1.264 283 W CB -0.093 29.385 29.460 0.030 0.000 1.142 283 W HN -0.011 nan 8.180 nan 0.000 0.512 284 L N -0.234 121.286 121.223 0.494 0.000 2.376 284 L HA -0.158 4.438 4.340 0.427 0.000 0.219 284 L C 2.294 179.199 176.870 0.057 0.000 1.133 284 L CA 1.262 56.324 54.840 0.369 0.000 0.816 284 L CB -0.938 41.345 42.059 0.373 0.000 0.933 284 L HN -0.087 nan 8.230 nan 0.000 0.449 285 T N -0.058 114.511 114.554 0.025 0.000 2.777 285 T HA -0.114 4.492 4.350 0.427 0.000 0.266 285 T C 1.840 176.423 174.700 -0.194 0.000 1.040 285 T CA 1.059 63.114 62.100 -0.076 0.000 1.141 285 T CB -0.065 68.787 68.868 -0.026 0.000 0.868 285 T HN 0.059 nan 8.240 nan 0.000 0.444 286 L N 1.107 122.211 121.223 -0.199 0.000 2.093 286 L HA 0.139 4.735 4.340 0.427 0.000 0.208 286 L C 2.750 179.395 176.870 -0.374 0.000 1.085 286 L CA 1.244 55.915 54.840 -0.283 0.000 0.755 286 L CB -1.037 40.828 42.059 -0.322 0.000 0.904 286 L HN 0.208 nan 8.230 nan 0.000 0.435 287 A N -0.485 122.097 122.820 -0.397 0.000 1.933 287 A HA -0.242 4.334 4.320 0.427 0.000 0.218 287 A C 2.514 179.674 177.584 -0.707 0.000 1.175 287 A CA 1.776 53.582 52.037 -0.385 0.000 0.628 287 A CB -0.557 18.408 19.000 -0.058 0.000 0.814 287 A HN 0.397 nan 8.150 nan 0.000 0.444 288 R N -0.654 119.192 120.500 -1.090 0.000 2.073 288 R HA -0.123 4.473 4.340 0.427 0.000 0.234 288 R C 2.027 177.804 176.300 -0.871 0.000 1.134 288 R CA 1.748 56.825 56.100 -1.704 0.000 0.952 288 R CB -0.463 29.226 30.300 -1.018 0.000 0.850 288 R HN 0.412 nan 8.270 nan 0.000 0.433 289 L N 0.888 121.813 121.223 -0.497 0.000 2.131 289 L HA -0.030 4.566 4.340 0.427 0.000 0.210 289 L C 2.105 178.826 176.870 -0.249 0.000 1.092 289 L CA 2.122 56.786 54.840 -0.294 0.000 0.759 289 L CB -0.546 41.383 42.059 -0.216 0.000 0.903 289 L HN 0.284 nan 8.230 nan 0.000 0.435 290 A N -0.730 121.919 122.820 -0.284 0.000 2.167 290 A HA -0.038 4.538 4.320 0.427 0.000 0.214 290 A C 1.265 178.780 177.584 -0.115 0.000 1.151 290 A CA 0.747 52.670 52.037 -0.190 0.000 0.735 290 A CB -0.677 18.200 19.000 -0.206 0.000 0.802 290 A HN 0.704 nan 8.150 nan 0.000 0.467 291 N N -1.552 117.060 118.700 -0.146 0.000 2.735 291 N HA -0.143 4.853 4.740 0.427 0.000 0.248 291 N C -0.700 174.991 175.510 0.302 0.000 1.083 291 N CA 0.799 53.940 53.050 0.151 0.000 0.703 291 N CB -1.909 36.660 38.487 0.136 0.000 1.005 291 N HN 0.479 nan 8.380 nan 0.000 0.550 292 L N 0.024 121.402 121.223 0.259 0.000 2.334 292 L HA 0.666 5.262 4.340 0.427 0.000 0.273 292 L C -1.755 175.173 176.870 0.096 0.000 1.013 292 L CA -1.993 52.905 54.840 0.096 0.000 0.816 292 L CB 1.632 43.632 42.059 -0.099 0.000 1.278 292 L HN -0.007 nan 8.230 nan 0.000 0.431 293 P HA 0.146 nan 4.420 nan 0.000 0.274 293 P C -1.100 175.808 177.300 -0.653 0.000 1.231 293 P CA -0.205 62.149 63.100 -1.243 0.000 0.790 293 P CB 1.615 32.757 31.700 -0.929 0.000 0.951 294 V N 3.844 123.359 119.914 -0.665 0.000 2.577 294 V HA 0.404 4.780 4.120 0.427 0.000 0.303 294 V C 0.243 176.377 176.094 0.068 0.000 1.042 294 V CA -0.528 61.774 62.300 0.004 0.000 0.872 294 V CB 1.805 33.845 31.823 0.362 0.000 0.998 294 V HN 0.392 nan 8.190 nan 0.000 0.423 295 I N 3.950 124.582 120.570 0.104 0.000 2.389 295 I HA 0.389 4.815 4.170 0.427 0.000 0.288 295 I C -0.207 175.989 176.117 0.131 0.000 0.999 295 I CA -0.305 61.080 61.300 0.143 0.000 1.129 295 I CB 1.659 39.728 38.000 0.114 0.000 1.288 295 I HN 0.637 nan 8.210 nan 0.000 0.444 296 C N 6.041 125.418 119.300 0.128 0.000 2.369 296 C HA 0.775 5.491 4.460 0.427 0.000 0.358 296 C C 1.038 176.093 174.990 0.108 0.000 1.274 296 C CA 0.016 59.076 59.018 0.071 0.000 1.935 296 C CB -0.327 27.439 27.740 0.044 0.000 2.431 296 C HN 0.986 nan 8.230 nan 0.000 0.545 297 G N 3.082 111.928 108.800 0.075 0.000 2.849 297 G HA2 0.750 4.966 3.960 0.427 0.000 0.174 297 G HA3 0.750 4.966 3.960 0.427 0.000 0.174 297 G C -0.390 174.542 174.900 0.053 0.000 1.370 297 G CA 0.244 45.394 45.100 0.085 0.000 1.040 297 G HN 1.428 nan 8.290 nan 0.000 0.582 298 C N -2.909 116.407 119.300 0.026 0.000 3.321 298 C HA 0.758 5.474 4.460 0.427 0.000 0.329 298 C C -0.681 174.289 174.990 -0.033 0.000 1.394 298 C CA -1.101 57.930 59.018 0.022 0.000 1.291 298 C CB 1.112 28.891 27.740 0.064 0.000 1.606 298 C HN 0.491 nan 8.230 nan 0.000 0.463 299 M N 2.780 122.373 119.600 -0.010 0.000 2.268 299 M HA 0.275 5.011 4.480 0.427 0.000 0.340 299 M C 0.011 176.308 176.300 -0.005 0.000 1.099 299 M CA -0.329 54.945 55.300 -0.043 0.000 1.053 299 M CB 0.759 33.357 32.600 -0.003 0.000 1.284 299 M HN 0.707 nan 8.290 nan 0.000 0.410 300 V N 3.202 123.112 119.914 -0.007 0.000 3.160 300 V HA -0.018 4.358 4.120 0.427 0.000 0.282 300 V C 1.082 177.185 176.094 0.016 0.000 1.305 300 V CA 1.086 63.401 62.300 0.024 0.000 1.365 300 V CB -1.401 30.420 31.823 -0.004 0.000 0.790 300 V HN 1.013 nan 8.190 nan 0.000 0.420 301 G N 3.411 112.228 108.800 0.028 0.000 2.619 301 G HA2 0.634 4.850 3.960 0.427 0.000 0.305 301 G HA3 0.634 4.850 3.960 0.427 0.000 0.305 301 G C -0.325 174.598 174.900 0.038 0.000 1.330 301 G CA -0.037 45.080 45.100 0.027 0.000 0.789 301 G HN 0.990 nan 8.290 nan 0.000 0.487 302 S N -1.119 114.613 115.700 0.054 0.000 2.632 302 S HA 0.427 5.153 4.470 0.427 0.000 0.254 302 S C 1.884 176.546 174.600 0.103 0.000 1.291 302 S CA 0.867 59.120 58.200 0.088 0.000 0.974 302 S CB 0.531 63.783 63.200 0.086 0.000 1.016 302 S HN 1.750 nan 8.310 nan 0.000 0.579 303 G N -0.510 108.362 108.800 0.121 0.000 2.443 303 G HA2 -0.066 4.150 3.960 0.427 0.000 0.219 303 G HA3 -0.066 4.150 3.960 0.427 0.000 0.219 303 G C 1.200 176.155 174.900 0.092 0.000 1.131 303 G CA 0.743 45.921 45.100 0.130 0.000 0.775 303 G HN 0.609 nan 8.290 nan 0.000 0.547 304 L N 0.343 121.609 121.223 0.072 0.000 2.179 304 L HA 0.156 4.752 4.340 0.427 0.000 0.208 304 L C 2.411 179.294 176.870 0.023 0.000 1.096 304 L CA 1.723 56.592 54.840 0.049 0.000 0.779 304 L CB -0.229 41.862 42.059 0.054 0.000 0.922 304 L HN 0.198 nan 8.230 nan 0.000 0.443 305 E N 0.295 120.519 120.200 0.041 0.000 2.106 305 E HA -0.172 4.434 4.350 0.427 0.000 0.192 305 E C 1.889 178.474 176.600 -0.025 0.000 0.984 305 E CA 1.265 57.679 56.400 0.024 0.000 0.806 305 E CB 0.017 29.751 29.700 0.058 0.000 0.750 305 E HN 0.555 nan 8.360 nan 0.000 0.458 306 A N 0.179 123.018 122.820 0.031 0.000 2.167 306 A HA 0.017 4.593 4.320 0.427 0.000 0.214 306 A C 2.355 179.938 177.584 -0.001 0.000 1.151 306 A CA 0.977 53.046 52.037 0.053 0.000 0.735 306 A CB -0.184 18.931 19.000 0.192 0.000 0.802 306 A HN 0.216 nan 8.150 nan 0.000 0.467 307 S N 0.712 116.401 115.700 -0.019 0.000 2.345 307 S HA -0.075 4.651 4.470 0.427 0.000 0.220 307 S C -0.319 174.290 174.600 0.015 0.000 1.031 307 S CA 1.686 59.895 58.200 0.016 0.000 0.996 307 S CB -1.011 62.228 63.200 0.066 0.000 0.882 307 S HN 0.446 nan 8.310 nan 0.000 0.445 308 P HA -0.092 nan 4.420 nan 0.000 0.215 308 P C 1.444 178.642 177.300 -0.170 0.000 1.157 308 P CA 1.594 64.491 63.100 -0.340 0.000 0.874 308 P CB -0.120 30.912 31.700 -1.114 0.000 0.790 309 A N -0.205 122.505 122.820 -0.183 0.000 1.902 309 A HA -0.115 4.461 4.320 0.427 0.000 0.217 309 A C 2.331 179.895 177.584 -0.034 0.000 1.181 309 A CA 2.100 54.091 52.037 -0.076 0.000 0.623 309 A CB -1.649 17.321 19.000 -0.049 0.000 0.818 309 A HN 0.186 nan 8.150 nan 0.000 0.443 310 A N -0.967 121.822 122.820 -0.053 0.000 1.908 310 A HA -0.240 4.336 4.320 0.427 0.000 0.218 310 A C 2.085 179.603 177.584 -0.110 0.000 1.181 310 A CA 1.718 53.689 52.037 -0.110 0.000 0.627 310 A CB -0.982 17.912 19.000 -0.177 0.000 0.818 310 A HN 0.685 nan 8.150 nan 0.000 0.445 311 H N -1.416 117.656 119.070 0.003 0.000 2.357 311 H HA -0.087 4.732 4.556 0.437 0.000 0.301 311 H C 2.133 177.495 175.328 0.057 0.000 1.082 311 H CA 1.794 57.892 56.048 0.082 0.000 1.342 311 H CB -0.291 29.504 29.762 0.054 0.000 1.389 311 H HN 0.435 nan 8.280 nan 0.000 0.511 312 L N 1.082 122.375 121.223 0.117 0.000 2.027 312 L HA -0.113 4.483 4.340 0.427 0.000 0.206 312 L C 2.278 179.182 176.870 0.057 0.000 1.074 312 L CA 1.239 56.124 54.840 0.075 0.000 0.745 312 L CB -0.694 41.386 42.059 0.036 0.000 0.898 312 L HN 0.117 nan 8.230 nan 0.000 0.433 313 L N -0.671 120.567 121.223 0.026 0.000 2.275 313 L HA -0.116 4.480 4.340 0.427 0.000 0.215 313 L C 2.491 179.346 176.870 -0.026 0.000 1.119 313 L CA 0.927 55.773 54.840 0.011 0.000 0.790 313 L CB -0.966 41.092 42.059 -0.002 0.000 0.919 313 L HN 0.380 nan 8.230 nan 0.000 0.443 314 A N -0.319 122.473 122.820 -0.047 0.000 2.030 314 A HA 0.203 4.779 4.320 0.427 0.000 0.215 314 A C 2.410 179.949 177.584 -0.074 0.000 1.164 314 A CA 1.151 53.124 52.037 -0.106 0.000 0.697 314 A CB -0.187 18.699 19.000 -0.190 0.000 0.827 314 A HN 0.341 nan 8.150 nan 0.000 0.457 315 A N -0.296 122.531 122.820 0.013 0.000 1.901 315 A HA 0.102 4.678 4.320 0.427 0.000 0.210 315 A C 1.181 178.802 177.584 0.061 0.000 1.208 315 A CA 0.196 52.265 52.037 0.054 0.000 0.644 315 A CB -0.397 18.688 19.000 0.142 0.000 0.863 315 A HN 0.443 nan 8.150 nan 0.000 0.454 316 N N 1.055 119.804 118.700 0.082 0.000 2.434 316 N HA -0.074 4.922 4.740 0.427 0.000 0.268 316 N C 0.147 175.717 175.510 0.101 0.000 1.256 316 N CA 0.504 53.624 53.050 0.115 0.000 0.914 316 N CB 0.790 39.369 38.487 0.153 0.000 1.088 316 N HN 0.363 nan 8.380 nan 0.000 0.478 317 D N 4.475 124.940 120.400 0.110 0.000 2.149 317 D HA -0.189 4.707 4.640 0.427 0.000 0.198 317 D C 1.598 177.950 176.300 0.087 0.000 0.990 317 D CA 1.301 55.347 54.000 0.077 0.000 0.839 317 D CB -0.025 40.834 40.800 0.098 0.000 0.948 317 D HN 0.688 nan 8.370 nan 0.000 0.460 318 W N 0.682 122.010 121.300 0.046 0.000 2.378 318 W HA -0.100 4.814 4.660 0.422 0.000 0.313 318 W C 2.029 178.616 176.519 0.113 0.000 1.197 318 W CA 0.582 57.980 57.345 0.087 0.000 1.304 318 W CB -0.586 28.968 29.460 0.157 0.000 1.148 318 W HN 0.023 nan 8.180 nan 0.000 0.494 319 I N 1.491 122.192 120.570 0.219 0.000 2.676 319 I HA -0.187 4.239 4.170 0.427 0.000 0.259 319 I C 2.297 178.401 176.117 -0.021 0.000 1.194 319 I CA 1.218 62.636 61.300 0.196 0.000 1.473 319 I CB -0.411 37.743 38.000 0.258 0.000 1.096 319 I HN -0.054 nan 8.210 nan 0.000 0.443 320 A N -0.261 122.493 122.820 -0.110 0.000 2.248 320 A HA -0.174 4.402 4.320 0.427 0.000 0.210 320 A C 2.015 179.401 177.584 -0.330 0.000 1.174 320 A CA 0.970 52.908 52.037 -0.166 0.000 0.750 320 A CB -0.414 18.511 19.000 -0.125 0.000 0.780 320 A HN 0.584 nan 8.150 nan 0.000 0.478 321 Q N -1.512 117.896 119.800 -0.653 0.000 2.354 321 Q HA 0.146 4.742 4.340 0.427 0.000 0.203 321 Q C -0.704 174.688 176.000 -1.013 0.000 0.933 321 Q CA 0.317 55.507 55.803 -1.022 0.000 0.901 321 Q CB 0.243 27.935 28.738 -1.743 0.000 1.007 321 Q HN 0.701 nan 8.270 nan 0.000 0.495 322 F N 0.777 120.643 119.950 -0.140 0.000 2.538 322 F HA 0.434 5.215 4.527 0.424 0.000 0.325 322 F C -2.161 173.631 175.800 -0.013 0.000 1.066 322 F CA -3.440 54.520 58.000 -0.067 0.000 0.946 322 F CB 0.473 39.446 39.000 -0.044 0.000 1.199 322 F HN -0.203 nan 8.300 nan 0.000 0.473 323 P HA 0.103 nan 4.420 nan 0.000 0.271 323 P C -1.070 176.435 177.300 0.342 0.000 1.218 323 P CA -0.133 63.091 63.100 0.206 0.000 0.780 323 P CB 1.131 33.032 31.700 0.334 0.000 0.901 324 Q N 0.897 120.856 119.800 0.265 0.000 2.486 324 Q HA 0.344 4.940 4.340 0.427 0.000 0.274 324 Q C 0.004 176.197 176.000 0.321 0.000 1.076 324 Q CA -0.511 55.461 55.803 0.282 0.000 0.872 324 Q CB 1.457 30.286 28.738 0.152 0.000 1.383 324 Q HN 0.569 nan 8.270 nan 0.000 0.478 325 E N 0.690 121.062 120.200 0.286 0.000 3.191 325 E HA 0.075 4.681 4.350 0.427 0.000 0.192 325 E C -0.710 176.001 176.600 0.185 0.000 0.972 325 E CA -0.035 56.523 56.400 0.262 0.000 1.266 325 E CB 0.287 30.218 29.700 0.385 0.000 1.076 325 E HN 0.433 nan 8.360 nan 0.000 0.462 326 N N 0.820 119.622 118.700 0.171 0.000 2.807 326 N HA 0.185 5.181 4.740 0.427 0.000 0.259 326 N C -0.521 175.129 175.510 0.234 0.000 1.149 326 N CA 0.184 53.330 53.050 0.160 0.000 1.042 326 N CB 0.814 39.376 38.487 0.124 0.000 1.367 326 N HN 0.186 nan 8.380 nan 0.000 0.516 327 A N 1.702 124.571 122.820 0.083 0.000 2.674 327 A HA 0.415 4.991 4.320 0.427 0.000 0.286 327 A C 1.570 178.905 177.584 -0.415 0.000 0.980 327 A CA -0.188 51.736 52.037 -0.189 0.000 1.028 327 A CB -0.276 18.517 19.000 -0.344 0.000 1.199 327 A HN 0.558 nan 8.150 nan 0.000 0.499 328 G N 1.791 110.530 108.800 -0.102 0.000 2.574 328 G HA2 -0.233 3.983 3.960 0.427 0.000 0.220 328 G HA3 -0.233 3.983 3.960 0.427 0.000 0.220 328 G C -0.274 174.552 174.900 -0.123 0.000 1.173 328 G CA 1.786 46.868 45.100 -0.030 0.000 0.772 328 G HN 0.475 nan 8.290 nan 0.000 0.585 329 P HA -0.069 nan 4.420 nan 0.000 0.216 329 P C 2.043 179.254 177.300 -0.147 0.000 1.153 329 P CA 0.796 63.853 63.100 -0.072 0.000 0.858 329 P CB -0.159 31.505 31.700 -0.061 0.000 0.789 330 L N -2.153 118.789 121.223 -0.469 0.000 2.131 330 L HA -0.198 4.398 4.340 0.427 0.000 0.210 330 L C 2.360 179.078 176.870 -0.253 0.000 1.092 330 L CA 1.548 56.147 54.840 -0.403 0.000 0.759 330 L CB -0.983 40.724 42.059 -0.585 0.000 0.903 330 L HN 0.191 nan 8.230 nan 0.000 0.435 331 H N -0.686 118.286 119.070 -0.163 0.000 2.372 331 H HA -0.038 4.773 4.556 0.425 0.000 0.301 331 H C 2.408 177.657 175.328 -0.132 0.000 1.065 331 H CA 0.907 56.873 56.048 -0.136 0.000 1.364 331 H CB 0.304 29.991 29.762 -0.124 0.000 1.406 331 H HN 0.187 nan 8.280 nan 0.000 0.521 332 I N 0.413 120.954 120.570 -0.048 0.000 2.252 332 I HA -0.246 4.180 4.170 0.427 0.000 0.245 332 I C 1.512 177.440 176.117 -0.315 0.000 1.102 332 I CA 1.228 62.406 61.300 -0.203 0.000 1.385 332 I CB -0.116 37.695 38.000 -0.314 0.000 1.064 332 I HN 0.476 nan 8.210 nan 0.000 0.414 333 H N 0.006 119.050 119.070 -0.044 0.000 2.539 333 H HA 0.023 4.834 4.556 0.424 0.000 0.269 333 H C -0.077 175.225 175.328 -0.044 0.000 0.980 333 H CA 0.219 56.242 56.048 -0.042 0.000 1.152 333 H CB -0.362 29.370 29.762 -0.050 0.000 1.407 333 H HN 0.244 nan 8.280 nan 0.000 0.564 334 D N 1.210 121.616 120.400 0.010 0.000 2.886 334 D HA -0.182 4.714 4.640 0.427 0.000 0.221 334 D C -0.240 176.058 176.300 -0.004 0.000 1.227 334 D CA 0.711 54.709 54.000 -0.004 0.000 0.746 334 D CB -1.108 39.686 40.800 -0.010 0.000 0.935 334 D HN 0.530 nan 8.370 nan 0.000 0.399 335 C N -1.555 117.731 119.300 -0.024 0.000 3.340 335 C HA 0.700 5.416 4.460 0.427 0.000 0.333 335 C C 1.358 176.317 174.990 -0.051 0.000 1.464 335 C CA -1.080 57.925 59.018 -0.022 0.000 1.337 335 C CB 0.920 28.662 27.740 0.003 0.000 1.740 335 C HN 0.246 nan 8.230 nan 0.000 0.450 336 L N 1.312 122.538 121.223 0.005 0.000 2.693 336 L HA 0.302 4.898 4.340 0.427 0.000 0.235 336 L C 0.095 177.089 176.870 0.207 0.000 1.127 336 L CA 0.383 55.275 54.840 0.086 0.000 0.914 336 L CB -0.574 41.572 42.059 0.145 0.000 1.193 336 L HN 0.943 nan 8.230 nan 0.000 0.502 337 N N -3.164 115.603 118.700 0.111 0.000 2.825 337 N HA 0.096 5.092 4.740 0.427 0.000 0.253 337 N C 0.260 175.826 175.510 0.093 0.000 1.426 337 N CA -0.178 52.960 53.050 0.147 0.000 0.851 337 N CB 0.813 39.375 38.487 0.124 0.000 1.470 337 N HN -0.143 nan 8.380 nan 0.000 0.517 338 S N -0.675 115.120 115.700 0.159 0.000 2.528 338 S HA -0.054 4.672 4.470 0.427 0.000 0.219 338 S C 1.407 176.029 174.600 0.037 0.000 0.985 338 S CA 0.282 58.549 58.200 0.112 0.000 0.914 338 S CB -0.497 62.855 63.200 0.253 0.000 0.776 338 S HN 0.727 nan 8.310 nan 0.000 0.526 339 R N 1.527 122.048 120.500 0.034 0.000 2.148 339 R HA 0.068 4.664 4.340 0.427 0.000 0.227 339 R C 0.137 176.429 176.300 -0.013 0.000 1.103 339 R CA 1.403 57.505 56.100 0.004 0.000 0.983 339 R CB -0.737 29.566 30.300 0.005 0.000 0.874 339 R HN 0.228 nan 8.270 nan 0.000 0.451 340 D N 1.229 121.623 120.400 -0.011 0.000 2.676 340 D HA 0.213 5.109 4.640 0.427 0.000 0.239 340 D C -0.357 175.904 176.300 -0.065 0.000 1.213 340 D CA 0.386 54.372 54.000 -0.023 0.000 0.835 340 D CB 0.088 40.885 40.800 -0.004 0.000 1.009 340 D HN 0.324 nan 8.370 nan 0.000 0.479 341 I N 1.143 121.647 120.570 -0.110 0.000 2.529 341 I HA 0.075 4.501 4.170 0.427 0.000 0.284 341 I C -0.278 175.723 176.117 -0.194 0.000 1.088 341 I CA -0.495 60.653 61.300 -0.253 0.000 1.062 341 I CB 2.013 39.776 38.000 -0.394 0.000 1.218 341 I HN -0.247 nan 8.210 nan 0.000 0.442 342 D N 3.307 123.616 120.400 -0.152 0.000 2.520 342 D HA 0.010 4.906 4.640 0.427 0.000 0.223 342 D C 0.215 176.487 176.300 -0.048 0.000 1.186 342 D CA 0.048 53.999 54.000 -0.081 0.000 0.821 342 D CB 0.243 41.018 40.800 -0.041 0.000 1.072 342 D HN 0.455 nan 8.370 nan 0.000 0.518 343 N N 0.500 119.173 118.700 -0.045 0.000 2.599 343 N HA 0.100 5.096 4.740 0.427 0.000 0.309 343 N C -1.248 174.338 175.510 0.127 0.000 1.743 343 N CA -0.245 52.831 53.050 0.043 0.000 0.918 343 N CB 0.643 39.174 38.487 0.073 0.000 1.339 343 N HN 0.003 nan 8.380 nan 0.000 0.493 344 D N 0.200 120.645 120.400 0.075 0.000 2.277 344 D HA 0.171 5.067 4.640 0.427 0.000 0.250 344 D C 1.910 178.271 176.300 0.101 0.000 1.032 344 D CA -0.671 53.430 54.000 0.168 0.000 0.947 344 D CB 1.394 42.273 40.800 0.132 0.000 1.159 344 D HN 0.289 nan 8.370 nan 0.000 0.460 345 I N -0.612 120.018 120.570 0.100 0.000 2.916 345 I HA 0.165 4.591 4.170 0.427 0.000 0.267 345 I C 0.452 176.604 176.117 0.057 0.000 1.263 345 I CA 0.197 61.537 61.300 0.067 0.000 1.471 345 I CB -0.268 37.768 38.000 0.060 0.000 1.089 345 I HN 0.135 nan 8.210 nan 0.000 0.468 346 A N 1.195 124.053 122.820 0.063 0.000 2.260 346 A HA 0.584 5.160 4.320 0.427 0.000 0.314 346 A C 0.832 178.438 177.584 0.037 0.000 1.257 346 A CA -0.625 51.443 52.037 0.051 0.000 0.871 346 A CB 0.820 19.857 19.000 0.062 0.000 1.166 346 A HN 0.383 nan 8.150 nan 0.000 0.522 347 L N 1.574 122.814 121.223 0.028 0.000 2.131 347 L HA -0.097 4.499 4.340 0.427 0.000 0.210 347 L C 0.918 177.795 176.870 0.013 0.000 1.092 347 L CA 1.052 55.903 54.840 0.017 0.000 0.759 347 L CB -0.250 41.818 42.059 0.015 0.000 0.903 347 L HN 0.889 nan 8.230 nan 0.000 0.435 348 N N -0.526 118.187 118.700 0.021 0.000 3.012 348 N HA 0.156 5.152 4.740 0.427 0.000 0.270 348 N C -0.737 174.795 175.510 0.036 0.000 1.469 348 N CA -0.356 52.706 53.050 0.020 0.000 0.928 348 N CB 0.365 38.862 38.487 0.017 0.000 1.219 348 N HN -0.203 nan 8.380 nan 0.000 0.492 349 V N 1.730 121.671 119.914 0.045 0.000 2.694 349 V HA 0.088 4.464 4.120 0.427 0.000 0.306 349 V C -1.646 174.506 176.094 0.096 0.000 1.054 349 V CA -0.625 61.728 62.300 0.088 0.000 1.161 349 V CB -0.075 31.805 31.823 0.095 0.000 0.916 349 V HN 0.423 nan 8.190 nan 0.000 0.490 350 P HA 0.065 nan 4.420 nan 0.000 0.266 350 P C -0.203 177.089 177.300 -0.012 0.000 1.193 350 P CA -0.165 62.932 63.100 -0.005 0.000 0.770 350 P CB 0.350 31.997 31.700 -0.089 0.000 0.836 351 R N 2.727 123.189 120.500 -0.063 0.000 2.370 351 R HA 0.218 4.814 4.340 0.427 0.000 0.309 351 R C -0.996 175.272 176.300 -0.053 0.000 1.059 351 R CA 0.119 56.212 56.100 -0.011 0.000 0.981 351 R CB -0.421 29.831 30.300 -0.080 0.000 0.972 351 R HN 0.320 nan 8.270 nan 0.000 0.437 352 F N 3.425 123.444 119.950 0.115 0.000 2.375 352 F HA 0.324 5.104 4.527 0.422 0.000 0.361 352 F C 0.057 175.924 175.800 0.112 0.000 1.117 352 F CA -0.368 57.707 58.000 0.126 0.000 1.037 352 F CB 1.585 40.642 39.000 0.095 0.000 1.192 352 F HN 0.495 nan 8.300 nan 0.000 0.452 353 E N 1.595 121.965 120.200 0.282 0.000 2.304 353 E HA 0.449 5.055 4.350 0.427 0.000 0.277 353 E C 0.334 177.034 176.600 0.166 0.000 0.898 353 E CA -0.444 56.073 56.400 0.195 0.000 0.764 353 E CB 1.845 31.634 29.700 0.149 0.000 1.216 353 E HN 0.778 nan 8.360 nan 0.000 0.419 354 G N 2.666 111.492 108.800 0.044 0.000 2.283 354 G HA2 -0.259 3.957 3.960 0.427 0.000 0.280 354 G HA3 -0.259 3.957 3.960 0.427 0.000 0.280 354 G C 0.864 175.655 174.900 -0.182 0.000 1.029 354 G CA 0.762 45.861 45.100 -0.003 0.000 0.840 354 G HN 1.470 nan 8.290 nan 0.000 0.505 355 G N -2.861 105.569 108.800 -0.617 0.000 2.136 355 G HA2 -0.185 4.031 3.960 0.427 0.000 0.242 355 G HA3 -0.185 4.031 3.960 0.427 0.000 0.242 355 G C 0.088 174.538 174.900 -0.749 0.000 0.989 355 G CA 0.751 45.119 45.100 -1.219 0.000 0.682 355 G HN 1.380 nan 8.290 nan 0.000 0.522 356 Y N -1.604 118.553 120.300 -0.240 0.000 2.499 356 Y HA 0.705 5.510 4.550 0.425 0.000 0.347 356 Y C 0.013 175.761 175.900 -0.253 0.000 0.987 356 Y CA -1.291 56.666 58.100 -0.239 0.000 1.044 356 Y CB 1.980 40.232 38.460 -0.348 0.000 1.245 356 Y HN 0.247 nan 8.280 nan 0.000 0.461 357 L N 3.231 124.316 121.223 -0.231 0.000 2.313 357 L HA 0.566 5.162 4.340 0.427 0.000 0.283 357 L C -1.964 174.645 176.870 -0.435 0.000 1.013 357 L CA -0.963 53.628 54.840 -0.415 0.000 0.816 357 L CB 0.409 42.199 42.059 -0.449 0.000 1.236 357 L HN 0.499 nan 8.230 nan 0.000 0.419 358 Y N 6.079 126.196 120.300 -0.305 0.000 2.335 358 Y HA 0.565 5.370 4.550 0.425 0.000 0.338 358 Y C -2.043 173.707 175.900 -0.249 0.000 0.977 358 Y CA -2.117 55.850 58.100 -0.222 0.000 1.114 358 Y CB 1.300 39.660 38.460 -0.167 0.000 1.182 358 Y HN 0.538 nan 8.280 nan 0.000 0.463 359 P HA 0.054 nan 4.420 nan 0.000 0.275 359 P C -0.847 176.406 177.300 -0.077 0.000 1.228 359 P CA -0.275 62.707 63.100 -0.197 0.000 0.786 359 P CB 1.075 32.600 31.700 -0.293 0.000 0.927 360 N N 1.038 119.690 118.700 -0.080 0.000 2.453 360 N HA 0.007 5.003 4.740 0.427 0.000 0.253 360 N C 0.579 176.172 175.510 0.139 0.000 1.252 360 N CA -0.153 52.917 53.050 0.034 0.000 0.917 360 N CB 0.438 38.958 38.487 0.055 0.000 1.117 360 N HN 0.418 nan 8.380 nan 0.000 0.442 361 D N 0.336 120.818 120.400 0.137 0.000 2.369 361 D HA 0.076 4.972 4.640 0.427 0.000 0.211 361 D C 0.901 177.251 176.300 0.083 0.000 1.077 361 D CA 0.032 54.139 54.000 0.178 0.000 0.842 361 D CB 0.309 41.206 40.800 0.163 0.000 0.947 361 D HN 0.540 nan 8.370 nan 0.000 0.509 362 G N 1.689 110.526 108.800 0.063 0.000 2.616 362 G HA2 0.309 4.525 3.960 0.427 0.000 0.268 362 G HA3 0.309 4.525 3.960 0.427 0.000 0.268 362 G C -2.534 172.361 174.900 -0.010 0.000 1.213 362 G CA -0.814 44.301 45.100 0.025 0.000 0.926 362 G HN -0.113 nan 8.290 nan 0.000 0.523 363 P HA 0.244 nan 4.420 nan 0.000 0.268 363 P C 1.048 178.300 177.300 -0.080 0.000 1.208 363 P CA 1.343 64.410 63.100 -0.055 0.000 0.777 363 P CB 0.609 32.289 31.700 -0.033 0.000 0.875 364 G N 1.342 110.063 108.800 -0.131 0.000 2.566 364 G HA2 -0.322 3.894 3.960 0.427 0.000 0.280 364 G HA3 -0.322 3.894 3.960 0.427 0.000 0.280 364 G C 0.818 175.577 174.900 -0.234 0.000 1.225 364 G CA 0.223 45.226 45.100 -0.162 0.000 0.966 364 G HN 0.493 nan 8.290 nan 0.000 0.560 365 L N 2.045 123.173 121.223 -0.158 0.000 2.465 365 L HA 0.288 4.884 4.340 0.427 0.000 0.224 365 L C 2.388 179.330 176.870 0.120 0.000 1.145 365 L CA 1.123 55.905 54.840 -0.097 0.000 0.834 365 L CB -0.672 41.370 42.059 -0.030 0.000 0.944 365 L HN 2.043 nan 8.230 nan 0.000 0.451 366 G N 0.803 109.632 108.800 0.049 0.000 2.198 366 G HA2 -0.239 3.977 3.960 0.427 0.000 0.257 366 G HA3 -0.239 3.977 3.960 0.427 0.000 0.257 366 G C 0.012 174.947 174.900 0.059 0.000 1.042 366 G CA -0.143 45.000 45.100 0.072 0.000 0.791 366 G HN 0.168 nan 8.290 nan 0.000 0.502 367 I N 0.132 120.726 120.570 0.041 0.000 2.474 367 I HA 0.464 4.890 4.170 0.427 0.000 0.294 367 I C -0.187 175.944 176.117 0.023 0.000 1.005 367 I CA -1.089 60.233 61.300 0.037 0.000 1.113 367 I CB 1.787 39.812 38.000 0.042 0.000 1.289 367 I HN 0.016 nan 8.210 nan 0.000 0.436 368 E N 6.154 126.368 120.200 0.023 0.000 2.145 368 E HA 0.452 5.057 4.350 0.427 0.000 0.270 368 E C -0.658 175.956 176.600 0.022 0.000 0.906 368 E CA -0.735 55.676 56.400 0.018 0.000 0.761 368 E CB 2.632 32.341 29.700 0.015 0.000 1.116 368 E HN 0.431 nan 8.360 nan 0.000 0.408 369 L N 2.689 123.925 121.223 0.021 0.000 2.397 369 L HA 0.147 4.743 4.340 0.427 0.000 0.271 369 L C 0.892 177.778 176.870 0.026 0.000 1.148 369 L CA -0.382 54.473 54.840 0.026 0.000 0.825 369 L CB 0.382 42.456 42.059 0.025 0.000 1.117 369 L HN 0.306 nan 8.230 nan 0.000 0.456 370 N N 2.666 121.383 118.700 0.030 0.000 2.555 370 N HA 0.002 4.998 4.740 0.427 0.000 0.244 370 N C 0.767 176.294 175.510 0.029 0.000 1.114 370 N CA -0.094 52.972 53.050 0.027 0.000 0.963 370 N CB 0.764 39.269 38.487 0.030 0.000 1.276 370 N HN 0.512 nan 8.380 nan 0.000 0.510 371 E N 2.162 122.378 120.200 0.026 0.000 2.118 371 E HA -0.238 4.368 4.350 0.427 0.000 0.195 371 E C 0.927 177.543 176.600 0.027 0.000 0.992 371 E CA 1.547 57.963 56.400 0.028 0.000 0.804 371 E CB 0.020 29.737 29.700 0.027 0.000 0.741 371 E HN 0.812 nan 8.360 nan 0.000 0.458 372 D N 0.582 120.997 120.400 0.024 0.000 2.144 372 D HA -0.166 4.730 4.640 0.427 0.000 0.200 372 D C 2.076 178.390 176.300 0.024 0.000 0.978 372 D CA 0.563 54.576 54.000 0.022 0.000 0.833 372 D CB -0.381 40.431 40.800 0.019 0.000 0.961 372 D HN 0.105 nan 8.370 nan 0.000 0.470 373 L N 0.620 121.859 121.223 0.027 0.000 2.056 373 L HA -0.048 4.548 4.340 0.427 0.000 0.207 373 L C 2.201 179.089 176.870 0.031 0.000 1.078 373 L CA 1.251 56.109 54.840 0.030 0.000 0.749 373 L CB -0.464 41.617 42.059 0.037 0.000 0.901 373 L HN 0.069 nan 8.230 nan 0.000 0.433 374 V N 0.050 119.984 119.914 0.032 0.000 2.287 374 V HA -0.317 4.059 4.120 0.427 0.000 0.248 374 V C 2.769 178.881 176.094 0.029 0.000 1.053 374 V CA 2.157 64.477 62.300 0.033 0.000 1.027 374 V CB -0.712 31.132 31.823 0.035 0.000 0.646 374 V HN 0.462 nan 8.190 nan 0.000 0.447 375 R N -0.350 120.166 120.500 0.027 0.000 2.083 375 R HA -0.130 4.466 4.340 0.427 0.000 0.237 375 R C 2.555 178.867 176.300 0.022 0.000 1.137 375 R CA 1.567 57.681 56.100 0.024 0.000 0.951 375 R CB -0.342 29.971 30.300 0.022 0.000 0.851 375 R HN 0.483 nan 8.270 nan 0.000 0.434 376 R N 0.390 120.903 120.500 0.021 0.000 2.120 376 R HA -0.063 4.533 4.340 0.427 0.000 0.234 376 R C 1.869 178.180 176.300 0.019 0.000 1.123 376 R CA 0.937 57.048 56.100 0.019 0.000 0.975 376 R CB -0.137 30.175 30.300 0.019 0.000 0.866 376 R HN 0.248 nan 8.270 nan 0.000 0.446 377 L N 1.168 122.403 121.223 0.021 0.000 2.611 377 L HA 0.115 4.711 4.340 0.427 0.000 0.229 377 L C 0.209 177.090 176.870 0.019 0.000 1.137 377 L CA -0.341 54.511 54.840 0.019 0.000 0.901 377 L CB 0.400 42.472 42.059 0.021 0.000 1.098 377 L HN -0.110 nan 8.230 nan 0.000 0.456 378 V N 0.831 120.757 119.914 0.020 0.000 2.599 378 V HA -0.085 4.291 4.120 0.427 0.000 0.300 378 V C 0.900 177.004 176.094 0.017 0.000 1.034 378 V CA 0.287 62.599 62.300 0.020 0.000 1.115 378 V CB 0.743 32.578 31.823 0.020 0.000 0.934 378 V HN 0.279 nan 8.190 nan 0.000 0.485 379 T N 8.838 123.402 114.554 0.017 0.000 2.822 379 T HA 0.063 4.669 4.350 0.427 0.000 0.288 379 T C -2.162 172.546 174.700 0.013 0.000 0.991 379 T CA -0.357 61.752 62.100 0.014 0.000 1.176 379 T CB 0.164 69.041 68.868 0.015 0.000 0.951 379 T HN 0.529 nan 8.240 nan 0.000 0.526 380 P HA 0.147 nan 4.420 nan 0.000 0.262 380 P C 1.090 178.396 177.300 0.010 0.000 1.182 380 P CA 0.990 64.096 63.100 0.010 0.000 0.761 380 P CB 0.217 31.922 31.700 0.009 0.000 0.795 381 G N 1.747 110.552 108.800 0.009 0.000 2.176 381 G HA2 -0.245 3.971 3.960 0.427 0.000 0.253 381 G HA3 -0.245 3.971 3.960 0.427 0.000 0.253 381 G C 0.106 175.012 174.900 0.009 0.000 0.979 381 G CA 0.081 45.187 45.100 0.009 0.000 0.641 381 G HN 0.548 nan 8.290 nan 0.000 0.530 382 K N -0.283 120.124 120.400 0.011 0.000 2.378 382 K HA 0.885 5.460 4.320 0.427 0.000 0.244 382 K C -0.207 176.401 176.600 0.013 0.000 1.039 382 K CA -0.275 56.020 56.287 0.012 0.000 0.863 382 K CB 2.287 34.795 32.500 0.014 0.000 1.326 382 K HN 0.806 nan 8.250 nan 0.000 0.460 383 A N 0.285 123.113 122.820 0.014 0.000 2.594 383 A HA 0.750 5.326 4.320 0.427 0.000 0.291 383 A C -1.358 176.237 177.584 0.018 0.000 1.105 383 A CA -0.722 51.324 52.037 0.015 0.000 0.694 383 A CB 1.325 20.331 19.000 0.011 0.000 1.291 383 A HN 0.711 nan 8.150 nan 0.000 0.410 384 A N 0.306 123.139 122.820 0.021 0.000 2.448 384 A HA 0.597 5.173 4.320 0.427 0.000 0.239 384 A C 0.487 178.085 177.584 0.022 0.000 1.080 384 A CA 0.271 52.325 52.037 0.027 0.000 0.779 384 A CB 0.140 19.161 19.000 0.034 0.000 1.026 384 A HN 0.946 nan 8.150 nan 0.000 0.499 385 R N 0.851 121.367 120.500 0.026 0.000 2.561 385 R HA 0.607 5.203 4.340 0.427 0.000 0.297 385 R C -1.881 174.433 176.300 0.024 0.000 0.969 385 R CA -0.418 55.693 56.100 0.019 0.000 0.879 385 R CB 1.707 32.016 30.300 0.015 0.000 1.178 385 R HN 0.517 nan 8.270 nan 0.000 0.445 386 V N 4.431 124.351 119.914 0.011 0.000 2.680 386 V HA 0.550 4.926 4.120 0.427 0.000 0.309 386 V C -0.706 175.388 176.094 -0.000 0.000 1.052 386 V CA -0.741 61.564 62.300 0.008 0.000 0.908 386 V CB 2.057 33.871 31.823 -0.015 0.000 1.001 386 V HN 0.519 nan 8.190 nan 0.000 0.431 387 V N 3.333 123.251 119.914 0.007 0.000 2.638 387 V HA 0.783 5.159 4.120 0.427 0.000 0.306 387 V C 0.045 176.139 176.094 0.001 0.000 1.052 387 V CA -0.304 61.996 62.300 0.001 0.000 0.885 387 V CB 2.082 33.910 31.823 0.008 0.000 0.999 387 V HN 1.083 nan 8.190 nan 0.000 0.424 388 T N 0.000 114.548 114.554 -0.010 0.000 3.816 388 T HA 0.000 4.606 4.350 0.427 0.000 0.228 388 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 388 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 388 T HN 0.000 nan 8.240 nan 0.000 0.658