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 2v28_1_B DATA FIRST_RESID 7 DATA SEQUENCE YVSKVPDEHG FIEWSTEENL IWQELFTRQI ACIKDKACDE YHEGLAKLNL DATA SEQUENCE PTDRIPQLDE VSKVLKVSTG WECYPVPALI GFGEFFRLLS EKKFPVATFI DATA SEQUENCE RSREEMDYLQ EPDIFHEIFG HCPLLTNSSF ANYTEAYGKM GLNATKEQRV DATA SEQUENCE FLARLYWFTI EFGLLDTPKG LRIYGGGVLS SPGETDYAMN NTDVDRKPFD DATA SEQUENCE ILDVLRTPYR IDIMQPIYYM LTKVSDLDEI RKFEVDDIME LVAQAEALGL DATA SEQUENCE HEAKFPVKKA S 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.863 175.900 -0.061 0.000 1.272 7 Y CA 0.000 58.063 58.100 -0.061 0.000 1.940 7 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 8 V N 0.999 120.938 119.914 0.041 0.000 2.524 8 V HA 0.410 4.531 4.120 0.002 0.000 0.297 8 V C -0.399 175.684 176.094 -0.018 0.000 1.035 8 V CA -0.769 61.539 62.300 0.014 0.000 0.867 8 V CB 1.769 33.614 31.823 0.036 0.000 1.004 8 V HN 0.171 nan 8.190 nan 0.000 0.426 9 S N 4.592 120.280 115.700 -0.021 0.000 2.475 9 S HA 0.425 4.897 4.470 0.002 0.000 0.281 9 S C 0.214 174.853 174.600 0.066 0.000 1.198 9 S CA -0.652 57.578 58.200 0.050 0.000 1.063 9 S CB 0.304 63.541 63.200 0.063 0.000 0.972 9 S HN 0.662 nan 8.310 nan 0.000 0.486 10 K N 2.332 122.768 120.400 0.061 0.000 2.494 10 K HA 0.148 4.469 4.320 0.002 0.000 0.273 10 K C -0.602 175.974 176.600 -0.039 0.000 0.970 10 K CA -0.097 56.157 56.287 -0.054 0.000 0.963 10 K CB 0.320 32.670 32.500 -0.249 0.000 0.913 10 K HN 0.371 nan 8.250 nan 0.000 0.502 11 V N 3.733 123.608 119.914 -0.066 0.000 2.448 11 V HA 0.205 4.326 4.120 0.002 0.000 0.295 11 V C -2.090 173.965 176.094 -0.065 0.000 1.025 11 V CA -2.079 60.194 62.300 -0.045 0.000 0.859 11 V CB 1.313 33.122 31.823 -0.024 0.000 0.988 11 V HN 0.706 nan 8.190 nan 0.000 0.431 12 P HA 0.146 nan 4.420 nan 0.000 0.268 12 P C -0.625 176.680 177.300 0.008 0.000 1.208 12 P CA -0.204 62.879 63.100 -0.028 0.000 0.777 12 P CB 0.418 32.110 31.700 -0.014 0.000 0.875 13 D N 0.131 120.568 120.400 0.061 0.000 2.440 13 D HA 0.005 4.646 4.640 0.002 0.000 0.269 13 D C 0.695 177.039 176.300 0.073 0.000 1.249 13 D CA -0.194 53.855 54.000 0.081 0.000 1.055 13 D CB -0.067 40.812 40.800 0.132 0.000 1.104 13 D HN 0.365 nan 8.370 nan 0.000 0.561 14 E N -1.723 118.515 120.200 0.063 0.000 2.401 14 E HA -0.152 4.199 4.350 0.002 0.000 0.199 14 E C 0.989 177.489 176.600 -0.167 0.000 1.023 14 E CA 0.719 57.090 56.400 -0.050 0.000 0.859 14 E CB -0.131 29.516 29.700 -0.088 0.000 0.780 14 E HN 0.437 nan 8.360 nan 0.000 0.523 15 H N -1.316 117.779 119.070 0.041 0.000 2.652 15 H HA 0.179 4.736 4.556 0.002 0.000 0.274 15 H C 1.226 176.610 175.328 0.093 0.000 1.021 15 H CA 0.515 56.596 56.048 0.055 0.000 1.187 15 H CB 1.307 31.093 29.762 0.039 0.000 1.505 15 H HN 0.289 nan 8.280 nan 0.000 0.530 16 G N 1.543 110.440 108.800 0.162 0.000 2.148 16 G HA2 -0.297 3.664 3.960 0.002 0.000 0.254 16 G HA3 -0.297 3.664 3.960 0.002 0.000 0.254 16 G C -0.067 174.922 174.900 0.149 0.000 0.981 16 G CA 0.119 45.286 45.100 0.113 0.000 0.670 16 G HN 0.355 nan 8.290 nan 0.000 0.528 17 F N 1.151 121.128 119.950 0.045 0.000 2.384 17 F HA 0.720 5.248 4.527 0.002 0.000 0.338 17 F C 0.555 176.331 175.800 -0.039 0.000 1.103 17 F CA -0.996 57.016 58.000 0.020 0.000 1.157 17 F CB 0.594 39.603 39.000 0.016 0.000 1.167 17 F HN 0.042 nan 8.300 nan 0.000 0.529 18 I N 4.613 124.879 120.570 -0.506 0.000 2.465 18 I HA 0.260 4.431 4.170 0.002 0.000 0.291 18 I C -0.631 175.094 176.117 -0.653 0.000 1.014 18 I CA -0.805 60.192 61.300 -0.506 0.000 1.093 18 I CB 1.892 39.550 38.000 -0.570 0.000 1.267 18 I HN 0.541 nan 8.210 nan 0.000 0.431 19 E N 5.401 125.339 120.200 -0.436 0.000 2.146 19 E HA 0.299 4.650 4.350 0.002 0.000 0.282 19 E C -1.767 174.565 176.600 -0.447 0.000 0.989 19 E CA -0.567 55.688 56.400 -0.242 0.000 0.799 19 E CB 1.057 30.749 29.700 -0.014 0.000 1.088 19 E HN 0.362 nan 8.360 nan 0.000 0.397 20 W N 2.821 124.109 121.300 -0.020 0.000 2.529 20 W HA 0.225 4.886 4.660 0.002 0.000 0.321 20 W C 0.419 176.944 176.519 0.010 0.000 1.047 20 W CA -0.873 56.465 57.345 -0.013 0.000 1.216 20 W CB 1.370 30.799 29.460 -0.051 0.000 1.357 20 W HN 0.399 nan 8.180 nan 0.000 0.489 21 S N -0.190 115.647 115.700 0.227 0.000 2.569 21 S HA -0.026 4.445 4.470 0.002 0.000 0.274 21 S C 1.344 176.031 174.600 0.144 0.000 1.353 21 S CA 0.359 58.648 58.200 0.148 0.000 1.023 21 S CB 0.936 64.206 63.200 0.117 0.000 0.876 21 S HN 0.667 nan 8.310 nan 0.000 0.540 22 T N -1.456 113.157 114.554 0.099 0.000 2.849 22 T HA -0.179 4.172 4.350 0.002 0.000 0.270 22 T C 1.423 176.168 174.700 0.075 0.000 1.066 22 T CA 1.516 63.662 62.100 0.078 0.000 1.130 22 T CB -0.563 68.339 68.868 0.057 0.000 0.864 22 T HN 0.775 nan 8.240 nan 0.000 0.481 23 E N 1.774 122.023 120.200 0.081 0.000 2.072 23 E HA -0.077 4.274 4.350 0.002 0.000 0.190 23 E C 2.138 178.790 176.600 0.088 0.000 0.982 23 E CA 1.225 57.668 56.400 0.072 0.000 0.803 23 E CB -0.350 29.389 29.700 0.066 0.000 0.755 23 E HN 0.699 nan 8.360 nan 0.000 0.453 24 E N -0.107 120.171 120.200 0.129 0.000 2.204 24 E HA -0.121 4.230 4.350 0.002 0.000 0.195 24 E C 1.624 178.281 176.600 0.096 0.000 0.990 24 E CA 0.844 57.335 56.400 0.151 0.000 0.821 24 E CB -0.052 29.828 29.700 0.301 0.000 0.750 24 E HN 0.255 nan 8.360 nan 0.000 0.477 25 N N 0.504 119.257 118.700 0.088 0.000 2.300 25 N HA -0.088 4.653 4.740 0.002 0.000 0.179 25 N C 1.716 177.283 175.510 0.094 0.000 1.016 25 N CA 0.509 53.590 53.050 0.051 0.000 0.876 25 N CB -0.013 38.493 38.487 0.031 0.000 0.979 25 N HN 0.119 nan 8.380 nan 0.000 0.432 26 L N 1.132 122.399 121.223 0.074 0.000 2.131 26 L HA 0.133 4.474 4.340 0.002 0.000 0.206 26 L C 1.913 178.806 176.870 0.038 0.000 1.087 26 L CA 0.901 55.773 54.840 0.054 0.000 0.767 26 L CB -0.325 41.756 42.059 0.037 0.000 0.917 26 L HN 0.015 nan 8.230 nan 0.000 0.441 27 I N -1.495 119.098 120.570 0.038 0.000 2.127 27 I HA -0.353 3.819 4.170 0.002 0.000 0.241 27 I C 2.354 178.446 176.117 -0.042 0.000 1.075 27 I CA 1.809 63.103 61.300 -0.009 0.000 1.334 27 I CB -0.654 37.351 38.000 0.009 0.000 1.040 27 I HN 0.555 nan 8.210 nan 0.000 0.405 28 W N 2.120 123.335 121.300 -0.142 0.000 2.318 28 W HA -0.298 4.363 4.660 0.002 0.000 0.313 28 W C 2.418 178.886 176.519 -0.085 0.000 1.221 28 W CA 2.064 59.332 57.345 -0.128 0.000 1.266 28 W CB -0.532 28.869 29.460 -0.098 0.000 1.150 28 W HN 0.307 nan 8.180 nan 0.000 0.496 29 Q N 0.316 120.233 119.800 0.195 0.000 2.135 29 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 29 Q C 2.116 178.093 176.000 -0.039 0.000 0.981 29 Q CA 2.205 58.074 55.803 0.110 0.000 0.856 29 Q CB -0.224 28.571 28.738 0.095 0.000 0.902 29 Q HN 0.422 nan 8.270 nan 0.000 0.425 30 E N -0.113 120.018 120.200 -0.115 0.000 2.076 30 E HA -0.095 4.256 4.350 0.002 0.000 0.190 30 E C 2.137 178.548 176.600 -0.314 0.000 0.979 30 E CA 0.683 56.987 56.400 -0.160 0.000 0.807 30 E CB 0.042 29.669 29.700 -0.122 0.000 0.761 30 E HN 0.351 nan 8.360 nan 0.000 0.454 31 L N 0.200 121.090 121.223 -0.555 0.000 2.042 31 L HA -0.198 4.143 4.340 0.002 0.000 0.210 31 L C 2.370 178.633 176.870 -1.011 0.000 1.076 31 L CA 1.204 55.422 54.840 -1.036 0.000 0.749 31 L CB -0.456 40.466 42.059 -1.895 0.000 0.893 31 L HN 0.128 nan 8.230 nan 0.000 0.432 32 F N 1.117 120.541 119.950 -0.878 0.000 2.051 32 F HA -0.281 4.248 4.527 0.002 0.000 0.296 32 F C 2.948 178.594 175.800 -0.256 0.000 1.122 32 F CA 2.229 59.942 58.000 -0.479 0.000 1.201 32 F CB -0.320 38.508 39.000 -0.287 0.000 0.978 32 F HN 0.167 nan 8.300 nan 0.000 0.472 33 T N -0.559 114.051 114.554 0.093 0.000 2.759 33 T HA -0.286 4.065 4.350 0.002 0.000 0.269 33 T C 2.009 176.693 174.700 -0.027 0.000 1.042 33 T CA 1.527 63.677 62.100 0.083 0.000 1.140 33 T CB -0.837 68.063 68.868 0.053 0.000 0.864 33 T HN 0.521 nan 8.240 nan 0.000 0.455 34 R N 0.761 121.185 120.500 -0.127 0.000 2.115 34 R HA 0.031 4.372 4.340 0.002 0.000 0.226 34 R C 2.501 178.708 176.300 -0.156 0.000 1.100 34 R CA 1.269 57.288 56.100 -0.136 0.000 0.980 34 R CB -0.423 29.776 30.300 -0.168 0.000 0.875 34 R HN 0.387 nan 8.270 nan 0.000 0.445 35 Q N 0.798 120.441 119.800 -0.262 0.000 2.096 35 Q HA 0.038 4.379 4.340 0.002 0.000 0.197 35 Q C 2.000 177.956 176.000 -0.073 0.000 0.964 35 Q CA 1.012 56.667 55.803 -0.246 0.000 0.838 35 Q CB 0.031 28.446 28.738 -0.538 0.000 0.906 35 Q HN 0.281 nan 8.270 nan 0.000 0.444 36 I N 0.646 121.189 120.570 -0.045 0.000 2.236 36 I HA -0.297 3.875 4.170 0.002 0.000 0.249 36 I C 1.995 178.157 176.117 0.075 0.000 1.102 36 I CA 1.675 63.028 61.300 0.088 0.000 1.365 36 I CB -1.545 36.544 38.000 0.149 0.000 1.051 36 I HN 0.297 nan 8.210 nan 0.000 0.420 37 A N -0.748 122.090 122.820 0.030 0.000 1.898 37 A HA -0.214 4.107 4.320 0.002 0.000 0.216 37 A C 2.502 180.093 177.584 0.012 0.000 1.181 37 A CA 1.624 53.673 52.037 0.021 0.000 0.620 37 A CB -1.149 17.852 19.000 0.001 0.000 0.819 37 A HN 0.509 nan 8.150 nan 0.000 0.442 38 C N -0.514 118.780 119.300 -0.009 0.000 2.448 38 C HA 0.074 4.535 4.460 0.002 0.000 0.280 38 C C 2.090 177.076 174.990 -0.007 0.000 1.398 38 C CA 0.912 59.919 59.018 -0.018 0.000 1.774 38 C CB -1.276 26.438 27.740 -0.044 0.000 1.888 38 C HN 0.745 nan 8.230 nan 0.000 0.519 39 I N -3.144 117.441 120.570 0.024 0.000 4.081 39 I HA 0.228 4.399 4.170 0.002 0.000 0.333 39 I C 1.911 178.115 176.117 0.145 0.000 1.413 39 I CA 0.038 61.353 61.300 0.026 0.000 1.110 39 I CB -0.513 37.453 38.000 -0.057 0.000 1.082 39 I HN -0.011 nan 8.210 nan 0.000 0.402 40 K N 1.892 122.373 120.400 0.135 0.000 2.015 40 K HA -0.212 4.109 4.320 0.002 0.000 0.216 40 K C 0.273 176.926 176.600 0.088 0.000 1.052 40 K CA 2.518 58.881 56.287 0.127 0.000 0.937 40 K CB -0.066 32.459 32.500 0.043 0.000 0.719 40 K HN 0.427 nan 8.250 nan 0.000 0.446 41 D N -1.085 119.349 120.400 0.057 0.000 2.501 41 D HA 0.097 4.738 4.640 0.002 0.000 0.226 41 D C 0.460 176.784 176.300 0.040 0.000 1.198 41 D CA 0.165 54.182 54.000 0.028 0.000 0.830 41 D CB 0.697 41.495 40.800 -0.005 0.000 1.014 41 D HN 0.117 nan 8.370 nan 0.000 0.496 42 K N -0.217 120.223 120.400 0.067 0.000 2.485 42 K HA 0.353 4.674 4.320 0.002 0.000 0.200 42 K C 0.720 177.297 176.600 -0.038 0.000 1.344 42 K CA -0.156 56.130 56.287 -0.002 0.000 0.948 42 K CB 0.657 33.136 32.500 -0.035 0.000 1.454 42 K HN -0.018 nan 8.250 nan 0.000 0.502 43 A N 2.248 125.028 122.820 -0.067 0.000 2.511 43 A HA 0.145 4.466 4.320 0.002 0.000 0.242 43 A C 0.732 178.303 177.584 -0.021 0.000 1.069 43 A CA -0.367 51.536 52.037 -0.223 0.000 0.763 43 A CB -0.553 18.140 19.000 -0.513 0.000 1.001 43 A HN 0.560 nan 8.150 nan 0.000 0.498 44 C N 2.052 121.335 119.300 -0.029 0.000 2.702 44 C HA 0.202 4.663 4.460 0.002 0.000 0.411 44 C C 1.149 176.223 174.990 0.140 0.000 1.286 44 C CA -0.220 58.831 59.018 0.054 0.000 1.979 44 C CB -0.460 27.298 27.740 0.030 0.000 2.728 44 C HN 0.864 nan 8.230 nan 0.000 0.652 45 D N 1.179 121.655 120.400 0.126 0.000 2.149 45 D HA -0.141 4.501 4.640 0.002 0.000 0.194 45 D C 1.891 178.228 176.300 0.062 0.000 1.001 45 D CA 2.157 56.228 54.000 0.118 0.000 0.849 45 D CB -0.325 40.495 40.800 0.034 0.000 0.939 45 D HN 0.835 nan 8.370 nan 0.000 0.449 46 E N -0.639 119.562 120.200 0.003 0.000 2.130 46 E HA -0.206 4.145 4.350 0.002 0.000 0.196 46 E C 1.901 178.440 176.600 -0.102 0.000 0.998 46 E CA 0.825 57.190 56.400 -0.060 0.000 0.806 46 E CB -0.350 29.297 29.700 -0.089 0.000 0.738 46 E HN 0.497 nan 8.360 nan 0.000 0.459 47 Y N 0.340 120.511 120.300 -0.215 0.000 2.220 47 Y HA -0.189 4.362 4.550 0.002 0.000 0.291 47 Y C 2.204 177.907 175.900 -0.329 0.000 1.129 47 Y CA 1.667 59.564 58.100 -0.339 0.000 1.161 47 Y CB -0.052 38.162 38.460 -0.410 0.000 0.997 47 Y HN 0.140 nan 8.280 nan 0.000 0.522 48 H N 0.239 119.226 119.070 -0.140 0.000 2.353 48 H HA -0.181 4.377 4.556 0.002 0.000 0.300 48 H C 2.152 177.342 175.328 -0.230 0.000 1.090 48 H CA 1.834 57.770 56.048 -0.187 0.000 1.327 48 H CB -0.349 29.379 29.762 -0.057 0.000 1.383 48 H HN 0.602 nan 8.280 nan 0.000 0.508 49 E N 0.529 120.689 120.200 -0.068 0.000 2.058 49 E HA -0.139 4.212 4.350 0.002 0.000 0.194 49 E C 2.530 179.021 176.600 -0.183 0.000 0.997 49 E CA 1.205 57.542 56.400 -0.105 0.000 0.801 49 E CB -0.304 29.345 29.700 -0.086 0.000 0.746 49 E HN 0.431 nan 8.360 nan 0.000 0.450 50 G N 1.375 110.001 108.800 -0.289 0.000 2.418 50 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 50 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 50 G C 1.627 176.297 174.900 -0.384 0.000 1.158 50 G CA 0.811 45.699 45.100 -0.354 0.000 0.771 50 G HN 0.254 nan 8.290 nan 0.000 0.545 51 L N 0.562 121.472 121.223 -0.523 0.000 2.043 51 L HA -0.176 4.165 4.340 0.002 0.000 0.212 51 L C 3.405 180.156 176.870 -0.198 0.000 1.075 51 L CA 1.266 55.849 54.840 -0.429 0.000 0.752 51 L CB -0.349 41.427 42.059 -0.472 0.000 0.891 51 L HN 0.353 nan 8.230 nan 0.000 0.432 52 A N -0.241 122.490 122.820 -0.150 0.000 1.930 52 A HA -0.194 4.127 4.320 0.002 0.000 0.217 52 A C 2.261 179.803 177.584 -0.071 0.000 1.175 52 A CA 1.447 53.438 52.037 -0.078 0.000 0.627 52 A CB -0.264 18.701 19.000 -0.058 0.000 0.815 52 A HN 0.334 nan 8.150 nan 0.000 0.443 53 K N -0.368 119.975 120.400 -0.096 0.000 2.148 53 K HA 0.049 4.370 4.320 0.002 0.000 0.204 53 K C 1.738 178.297 176.600 -0.068 0.000 1.050 53 K CA 1.053 57.294 56.287 -0.077 0.000 0.942 53 K CB -0.268 32.178 32.500 -0.090 0.000 0.724 53 K HN 0.431 nan 8.250 nan 0.000 0.446 54 L N 0.625 121.792 121.223 -0.094 0.000 2.179 54 L HA -0.064 4.277 4.340 0.002 0.000 0.208 54 L C 0.499 177.354 176.870 -0.024 0.000 1.096 54 L CA 0.153 54.952 54.840 -0.068 0.000 0.779 54 L CB -0.514 41.480 42.059 -0.109 0.000 0.922 54 L HN 0.337 nan 8.230 nan 0.000 0.443 55 N N 1.209 119.898 118.700 -0.017 0.000 2.669 55 N HA -0.222 4.519 4.740 0.002 0.000 0.266 55 N C -0.461 175.073 175.510 0.040 0.000 1.024 55 N CA 0.349 53.409 53.050 0.016 0.000 0.766 55 N CB -1.259 37.229 38.487 0.003 0.000 0.898 55 N HN 0.212 nan 8.380 nan 0.000 0.548 56 L N 0.639 121.924 121.223 0.103 0.000 2.452 56 L HA 0.348 4.689 4.340 0.002 0.000 0.267 56 L C -1.200 175.699 176.870 0.048 0.000 1.188 56 L CA -1.536 53.395 54.840 0.151 0.000 0.821 56 L CB 0.052 42.355 42.059 0.407 0.000 1.102 56 L HN 0.260 nan 8.230 nan 0.000 0.470 57 P HA 0.040 nan 4.420 nan 0.000 0.271 57 P C 0.389 177.541 177.300 -0.247 0.000 1.216 57 P CA -0.291 62.731 63.100 -0.130 0.000 0.771 57 P CB 0.860 32.452 31.700 -0.180 0.000 0.864 58 T N -1.640 112.694 114.554 -0.367 0.000 3.067 58 T HA -0.046 4.305 4.350 0.002 0.000 0.257 58 T C 0.591 175.192 174.700 -0.164 0.000 1.105 58 T CA 0.824 62.544 62.100 -0.634 0.000 1.104 58 T CB -0.493 68.137 68.868 -0.396 0.000 0.925 58 T HN 0.380 nan 8.240 nan 0.000 0.498 59 D N 0.655 121.018 120.400 -0.061 0.000 2.469 59 D HA 0.170 4.811 4.640 0.002 0.000 0.213 59 D C 0.703 177.006 176.300 0.004 0.000 1.135 59 D CA -0.568 53.437 54.000 0.007 0.000 0.834 59 D CB 0.174 40.963 40.800 -0.019 0.000 1.009 59 D HN 0.666 nan 8.370 nan 0.000 0.507 60 R N -0.440 119.994 120.500 -0.109 0.000 2.712 60 R HA 0.398 4.739 4.340 0.002 0.000 0.272 60 R C -1.568 174.220 176.300 -0.854 0.000 1.032 60 R CA -0.926 55.003 56.100 -0.285 0.000 0.874 60 R CB 0.300 30.498 30.300 -0.171 0.000 1.256 60 R HN -0.093 nan 8.270 nan 0.000 0.468 61 I N 3.209 123.221 120.570 -0.929 0.000 2.517 61 I HA 0.195 4.366 4.170 0.002 0.000 0.285 61 I C -1.673 173.898 176.117 -0.910 0.000 1.106 61 I CA -1.834 58.619 61.300 -1.412 0.000 1.402 61 I CB 0.788 37.904 38.000 -1.474 0.000 1.399 61 I HN 0.406 nan 8.210 nan 0.000 0.535 62 P HA 0.042 nan 4.420 nan 0.000 0.272 62 P C -0.952 176.191 177.300 -0.261 0.000 1.223 62 P CA -0.442 62.411 63.100 -0.412 0.000 0.784 62 P CB 0.566 32.090 31.700 -0.292 0.000 0.923 63 Q N 1.147 120.858 119.800 -0.148 0.000 2.340 63 Q HA 0.165 4.506 4.340 0.002 0.000 0.249 63 Q C 1.612 177.594 176.000 -0.030 0.000 0.957 63 Q CA -0.299 55.447 55.803 -0.096 0.000 0.882 63 Q CB 0.742 29.411 28.738 -0.115 0.000 1.235 63 Q HN 0.452 nan 8.270 nan 0.000 0.439 64 L N 1.077 122.308 121.223 0.013 0.000 2.042 64 L HA -0.239 4.102 4.340 0.002 0.000 0.210 64 L C 1.270 178.175 176.870 0.059 0.000 1.076 64 L CA 1.189 56.061 54.840 0.052 0.000 0.749 64 L CB -0.296 41.808 42.059 0.075 0.000 0.893 64 L HN 0.557 nan 8.230 nan 0.000 0.432 65 D N -0.163 120.270 120.400 0.055 0.000 2.182 65 D HA -0.167 4.475 4.640 0.002 0.000 0.201 65 D C 2.129 178.462 176.300 0.054 0.000 0.986 65 D CA 0.892 54.930 54.000 0.064 0.000 0.847 65 D CB -0.089 40.755 40.800 0.074 0.000 0.942 65 D HN 0.285 nan 8.370 nan 0.000 0.467 66 E N 0.245 120.467 120.200 0.038 0.000 2.204 66 E HA -0.066 4.285 4.350 0.002 0.000 0.194 66 E C 2.305 178.919 176.600 0.024 0.000 0.989 66 E CA 0.206 56.622 56.400 0.026 0.000 0.824 66 E CB 0.062 29.765 29.700 0.005 0.000 0.756 66 E HN 0.212 nan 8.360 nan 0.000 0.477 67 V N 0.622 120.556 119.914 0.032 0.000 2.331 67 V HA -0.131 3.991 4.120 0.002 0.000 0.242 67 V C 2.289 178.420 176.094 0.062 0.000 1.034 67 V CA 1.350 63.674 62.300 0.041 0.000 1.027 67 V CB -0.533 31.323 31.823 0.055 0.000 0.667 67 V HN 0.152 nan 8.190 nan 0.000 0.457 68 S N 1.055 116.807 115.700 0.086 0.000 2.380 68 S HA -0.313 4.158 4.470 0.002 0.000 0.229 68 S C 1.937 176.590 174.600 0.089 0.000 1.043 68 S CA 2.303 60.569 58.200 0.110 0.000 1.038 68 S CB -0.464 62.805 63.200 0.114 0.000 0.872 68 S HN 0.818 nan 8.310 nan 0.000 0.456 69 K N 1.036 121.476 120.400 0.066 0.000 2.209 69 K HA -0.023 4.298 4.320 0.002 0.000 0.204 69 K C 1.678 178.305 176.600 0.046 0.000 1.048 69 K CA 1.324 57.643 56.287 0.054 0.000 0.940 69 K CB -0.326 32.201 32.500 0.045 0.000 0.729 69 K HN 0.250 nan 8.250 nan 0.000 0.451 70 V N 1.706 121.644 119.914 0.040 0.000 2.535 70 V HA -0.102 4.019 4.120 0.002 0.000 0.246 70 V C 2.324 178.440 176.094 0.036 0.000 1.045 70 V CA 0.931 63.245 62.300 0.024 0.000 1.058 70 V CB -0.357 31.466 31.823 0.001 0.000 0.689 70 V HN 0.275 nan 8.190 nan 0.000 0.461 71 L N -0.279 120.982 121.223 0.062 0.000 2.046 71 L HA -0.208 4.133 4.340 0.002 0.000 0.208 71 L C 2.593 179.548 176.870 0.142 0.000 1.077 71 L CA 1.772 56.677 54.840 0.108 0.000 0.747 71 L CB -0.623 41.540 42.059 0.174 0.000 0.896 71 L HN 0.299 nan 8.230 nan 0.000 0.432 72 K N -0.091 120.380 120.400 0.119 0.000 2.032 72 K HA -0.187 4.134 4.320 0.002 0.000 0.209 72 K C 1.951 178.598 176.600 0.078 0.000 1.048 72 K CA 1.923 58.270 56.287 0.100 0.000 0.927 72 K CB -0.233 32.312 32.500 0.074 0.000 0.712 72 K HN 0.312 nan 8.250 nan 0.000 0.441 73 V N -1.122 118.827 119.914 0.059 0.000 2.809 73 V HA -0.155 3.966 4.120 0.002 0.000 0.256 73 V C 1.860 177.979 176.094 0.042 0.000 1.080 73 V CA 1.873 64.198 62.300 0.042 0.000 1.102 73 V CB -0.252 31.588 31.823 0.028 0.000 0.705 73 V HN 0.260 nan 8.190 nan 0.000 0.475 74 S N 1.534 117.263 115.700 0.049 0.000 2.427 74 S HA -0.021 4.450 4.470 0.002 0.000 0.224 74 S C 1.759 176.401 174.600 0.069 0.000 1.047 74 S CA 1.051 59.274 58.200 0.039 0.000 0.953 74 S CB -0.222 62.984 63.200 0.010 0.000 0.824 74 S HN 0.842 nan 8.310 nan 0.000 0.502 75 T N -3.982 110.648 114.554 0.127 0.000 3.130 75 T HA 0.550 4.901 4.350 0.002 0.000 0.288 75 T C 1.318 176.189 174.700 0.284 0.000 0.936 75 T CA 0.561 62.789 62.100 0.214 0.000 0.897 75 T CB 0.341 69.363 68.868 0.257 0.000 1.178 75 T HN 1.201 nan 8.240 nan 0.000 0.543 76 G N 0.734 109.652 108.800 0.198 0.000 2.157 76 G HA2 -0.212 3.749 3.960 0.002 0.000 0.248 76 G HA3 -0.212 3.749 3.960 0.002 0.000 0.248 76 G C -0.146 174.796 174.900 0.070 0.000 0.979 76 G CA -0.189 44.974 45.100 0.105 0.000 0.650 76 G HN 0.528 nan 8.290 nan 0.000 0.529 77 W N 1.287 122.614 121.300 0.045 0.000 2.253 77 W HA 0.635 5.296 4.660 0.002 0.000 0.348 77 W C 0.790 177.356 176.519 0.077 0.000 1.229 77 W CA 0.071 57.455 57.345 0.065 0.000 1.335 77 W CB 0.690 30.189 29.460 0.065 0.000 1.165 77 W HN 0.425 nan 8.180 nan 0.000 0.631 78 E N 0.080 120.483 120.200 0.339 0.000 2.429 78 E HA 0.569 4.920 4.350 0.002 0.000 0.276 78 E C -1.392 175.428 176.600 0.366 0.000 0.953 78 E CA -0.956 55.610 56.400 0.277 0.000 0.787 78 E CB 1.143 30.952 29.700 0.181 0.000 1.307 78 E HN 0.238 nan 8.360 nan 0.000 0.458 79 C N 1.045 120.526 119.300 0.302 0.000 2.466 79 C HA 0.401 4.862 4.460 0.002 0.000 0.379 79 C C -0.665 174.514 174.990 0.316 0.000 1.251 79 C CA -0.282 58.938 59.018 0.336 0.000 2.263 79 C CB -0.741 27.152 27.740 0.254 0.000 2.511 79 C HN 0.660 nan 8.230 nan 0.000 0.573 80 Y N 4.147 124.551 120.300 0.172 0.000 2.349 80 Y HA 0.383 4.934 4.550 0.002 0.000 0.324 80 Y C -2.324 173.638 175.900 0.102 0.000 1.005 80 Y CA -2.353 55.815 58.100 0.112 0.000 1.240 80 Y CB 1.302 39.811 38.460 0.082 0.000 1.117 80 Y HN 0.551 nan 8.280 nan 0.000 0.463 81 P HA 0.053 nan 4.420 nan 0.000 0.267 81 P C -1.027 176.243 177.300 -0.050 0.000 1.205 81 P CA 0.380 63.437 63.100 -0.072 0.000 0.765 81 P CB 1.110 32.747 31.700 -0.105 0.000 0.828 82 V N 1.736 121.716 119.914 0.110 0.000 2.531 82 V HA 0.462 4.583 4.120 0.002 0.000 0.301 82 V C -1.908 174.269 176.094 0.139 0.000 1.034 82 V CA -2.026 60.363 62.300 0.149 0.000 0.865 82 V CB 2.172 34.119 31.823 0.206 0.000 0.995 82 V HN 0.309 nan 8.190 nan 0.000 0.424 83 P HA 0.332 nan 4.420 nan 0.000 0.232 83 P C 0.360 177.709 177.300 0.082 0.000 1.170 83 P CA 0.767 63.923 63.100 0.094 0.000 0.824 83 P CB 0.949 32.683 31.700 0.057 0.000 0.896 84 A N 1.049 123.916 122.820 0.077 0.000 2.357 84 A HA 0.510 4.831 4.320 0.002 0.000 0.295 84 A C -0.214 177.416 177.584 0.078 0.000 1.121 84 A CA -0.775 51.295 52.037 0.054 0.000 0.742 84 A CB 0.346 19.379 19.000 0.055 0.000 1.181 84 A HN 0.035 nan 8.150 nan 0.000 0.454 85 L N 2.363 123.629 121.223 0.071 0.000 4.648 85 L HA -0.232 4.109 4.340 0.002 0.000 0.582 85 L C -0.084 176.818 176.870 0.053 0.000 0.997 85 L CA 0.880 55.746 54.840 0.044 0.000 0.508 85 L CB -0.917 41.160 42.059 0.030 0.000 0.349 85 L HN 0.740 nan 8.230 nan 0.000 1.156 86 I N 0.369 120.964 120.570 0.041 0.000 2.846 86 I HA 0.861 5.032 4.170 0.002 0.000 0.307 86 I C 0.809 176.957 176.117 0.051 0.000 1.053 86 I CA -0.754 60.582 61.300 0.060 0.000 1.050 86 I CB 1.766 39.817 38.000 0.085 0.000 1.239 86 I HN 0.371 nan 8.210 nan 0.000 0.439 87 G N 1.436 110.295 108.800 0.099 0.000 2.667 87 G HA2 0.242 4.203 3.960 0.002 0.000 0.250 87 G HA3 0.242 4.203 3.960 0.002 0.000 0.250 87 G C 0.089 175.106 174.900 0.196 0.000 1.212 87 G CA -0.416 44.787 45.100 0.172 0.000 0.874 87 G HN 0.715 nan 8.290 nan 0.000 0.561 88 F N 1.052 121.056 119.950 0.089 0.000 2.069 88 F HA -0.101 4.426 4.527 0.001 0.000 0.298 88 F C 2.939 178.941 175.800 0.337 0.000 1.113 88 F CA 1.767 59.869 58.000 0.169 0.000 1.214 88 F CB -0.340 38.812 39.000 0.253 0.000 0.978 88 F HN 0.539 nan 8.300 nan 0.000 0.474 89 G N -0.376 108.712 108.800 0.481 0.000 2.529 89 G HA2 -0.277 3.684 3.960 0.002 0.000 0.219 89 G HA3 -0.277 3.684 3.960 0.002 0.000 0.219 89 G C 1.580 176.643 174.900 0.273 0.000 1.177 89 G CA 1.100 46.417 45.100 0.361 0.000 0.773 89 G HN 0.248 nan 8.290 nan 0.000 0.573 90 E N -0.236 120.077 120.200 0.188 0.000 2.150 90 E HA -0.082 4.269 4.350 0.002 0.000 0.193 90 E C 2.079 178.715 176.600 0.060 0.000 0.985 90 E CA 0.425 56.883 56.400 0.098 0.000 0.814 90 E CB -0.273 29.475 29.700 0.080 0.000 0.752 90 E HN 0.489 nan 8.360 nan 0.000 0.466 91 F N 0.649 120.544 119.950 -0.093 0.000 2.075 91 F HA -0.205 4.324 4.527 0.002 0.000 0.297 91 F C 2.009 177.691 175.800 -0.197 0.000 1.113 91 F CA 1.416 59.269 58.000 -0.245 0.000 1.218 91 F CB -0.520 38.193 39.000 -0.478 0.000 0.984 91 F HN -0.089 nan 8.300 nan 0.000 0.472 92 F N 0.048 120.015 119.950 0.028 0.000 2.171 92 F HA -0.159 4.369 4.527 0.002 0.000 0.300 92 F C 2.696 178.436 175.800 -0.101 0.000 1.090 92 F CA 1.315 59.284 58.000 -0.052 0.000 1.293 92 F CB -0.657 38.366 39.000 0.039 0.000 1.013 92 F HN -0.139 nan 8.300 nan 0.000 0.486 93 R N 1.244 121.802 120.500 0.098 0.000 2.082 93 R HA -0.179 4.162 4.340 0.002 0.000 0.234 93 R C 2.200 178.434 176.300 -0.110 0.000 1.136 93 R CA 1.723 57.821 56.100 -0.003 0.000 0.935 93 R CB -0.994 29.301 30.300 -0.009 0.000 0.842 93 R HN 0.332 nan 8.270 nan 0.000 0.430 94 L N 0.731 121.837 121.223 -0.196 0.000 2.012 94 L HA -0.217 4.124 4.340 0.002 0.000 0.210 94 L C 2.668 179.392 176.870 -0.243 0.000 1.073 94 L CA 1.217 55.876 54.840 -0.302 0.000 0.748 94 L CB -0.458 41.361 42.059 -0.401 0.000 0.891 94 L HN 0.242 nan 8.230 nan 0.000 0.431 95 L N -0.430 120.663 121.223 -0.216 0.000 2.046 95 L HA -0.189 4.152 4.340 0.002 0.000 0.208 95 L C 2.887 179.724 176.870 -0.054 0.000 1.077 95 L CA 1.623 56.439 54.840 -0.041 0.000 0.747 95 L CB -0.561 41.474 42.059 -0.040 0.000 0.896 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 S N -0.695 114.975 115.700 -0.050 0.000 2.447 96 S HA -0.170 4.301 4.470 0.002 0.000 0.233 96 S C 1.374 175.881 174.600 -0.155 0.000 1.006 96 S CA 0.821 58.988 58.200 -0.055 0.000 0.957 96 S CB -0.320 62.871 63.200 -0.015 0.000 0.773 96 S HN 0.504 nan 8.310 nan 0.000 0.507 97 E N 1.207 121.277 120.200 -0.216 0.000 2.403 97 E HA 0.158 4.509 4.350 0.002 0.000 0.188 97 E C -0.448 175.877 176.600 -0.458 0.000 1.056 97 E CA -0.252 55.991 56.400 -0.262 0.000 0.892 97 E CB -0.181 29.397 29.700 -0.203 0.000 1.049 97 E HN 0.541 nan 8.360 nan 0.000 0.465 98 K N 1.158 121.085 120.400 -0.789 0.000 3.035 98 K HA -0.220 4.101 4.320 0.002 0.000 0.262 98 K C -0.707 175.231 176.600 -1.104 0.000 1.024 98 K CA 0.763 55.963 56.287 -1.813 0.000 0.748 98 K CB -1.250 30.313 32.500 -1.562 0.000 1.247 98 K HN 0.108 nan 8.250 nan 0.000 0.482 99 K N 0.824 120.928 120.400 -0.494 0.000 2.394 99 K HA 0.298 4.619 4.320 0.002 0.000 0.260 99 K C -0.816 175.942 176.600 0.263 0.000 0.967 99 K CA -0.744 55.529 56.287 -0.023 0.000 0.855 99 K CB 0.849 33.283 32.500 -0.111 0.000 1.101 99 K HN 0.022 nan 8.250 nan 0.000 0.433 100 F N 5.427 125.618 119.950 0.402 0.000 2.390 100 F HA 0.287 4.814 4.527 0.002 0.000 0.361 100 F C -2.179 173.789 175.800 0.279 0.000 1.124 100 F CA -2.446 55.772 58.000 0.364 0.000 1.149 100 F CB 0.799 40.015 39.000 0.359 0.000 1.160 100 F HN 0.340 nan 8.300 nan 0.000 0.501 101 P HA 0.106 nan 4.420 nan 0.000 0.267 101 P C -1.172 176.115 177.300 -0.021 0.000 1.205 101 P CA 0.091 63.179 63.100 -0.020 0.000 0.765 101 P CB 0.965 32.638 31.700 -0.045 0.000 0.828 102 V N 3.317 123.331 119.914 0.167 0.000 2.419 102 V HA 0.483 4.604 4.120 0.002 0.000 0.287 102 V C 0.277 176.485 176.094 0.190 0.000 1.017 102 V CA -1.036 61.385 62.300 0.201 0.000 0.844 102 V CB 1.354 33.328 31.823 0.253 0.000 1.011 102 V HN 0.628 nan 8.190 nan 0.000 0.429 103 A N 3.250 126.182 122.820 0.186 0.000 2.488 103 A HA 0.468 4.789 4.320 0.002 0.000 0.249 103 A C 0.977 178.716 177.584 0.258 0.000 1.083 103 A CA 0.290 52.476 52.037 0.247 0.000 0.768 103 A CB 0.088 19.287 19.000 0.331 0.000 1.017 103 A HN 1.008 nan 8.150 nan 0.000 0.496 104 T N 0.803 115.564 114.554 0.346 0.000 3.591 104 T HA 0.499 4.850 4.350 0.002 0.000 0.232 104 T C -0.377 174.684 174.700 0.601 0.000 1.116 104 T CA -0.299 62.045 62.100 0.406 0.000 1.063 104 T CB -1.537 67.478 68.868 0.245 0.000 1.227 104 T HN 0.876 nan 8.240 nan 0.000 0.685 105 F N -0.930 119.257 119.950 0.394 0.000 2.662 105 F HA 0.827 5.355 4.527 0.001 0.000 0.312 105 F C -1.740 174.225 175.800 0.275 0.000 1.113 105 F CA -2.277 55.956 58.000 0.388 0.000 0.951 105 F CB 1.303 40.425 39.000 0.203 0.000 1.344 105 F HN 0.105 nan 8.300 nan 0.000 0.462 106 I N 2.915 123.655 120.570 0.284 0.000 2.608 106 I HA 0.462 4.633 4.170 0.002 0.000 0.295 106 I C -0.238 176.020 176.117 0.235 0.000 1.049 106 I CA -1.200 60.138 61.300 0.064 0.000 1.063 106 I CB 1.792 39.808 38.000 0.028 0.000 1.248 106 I HN 0.922 nan 8.210 nan 0.000 0.424 107 R N 4.342 124.920 120.500 0.131 0.000 2.817 107 R HA 0.131 4.472 4.340 0.002 0.000 0.264 107 R C -0.245 176.115 176.300 0.101 0.000 1.009 107 R CA -0.222 55.967 56.100 0.148 0.000 1.133 107 R CB -0.173 30.157 30.300 0.049 0.000 1.013 107 R HN 0.649 nan 8.270 nan 0.000 0.453 108 S N 1.291 117.037 115.700 0.076 0.000 2.593 108 S HA 0.119 4.590 4.470 0.002 0.000 0.269 108 S C 1.123 175.735 174.600 0.020 0.000 1.334 108 S CA -0.828 57.397 58.200 0.042 0.000 1.015 108 S CB 1.301 64.513 63.200 0.021 0.000 0.912 108 S HN 0.683 nan 8.310 nan 0.000 0.541 109 R N 0.863 121.371 120.500 0.013 0.000 2.103 109 R HA -0.188 4.153 4.340 0.002 0.000 0.242 109 R C 2.299 178.600 176.300 0.000 0.000 1.142 109 R CA 1.910 58.010 56.100 -0.001 0.000 0.960 109 R CB -0.540 29.761 30.300 0.002 0.000 0.858 109 R HN 0.887 nan 8.270 nan 0.000 0.439 110 E N 1.096 121.302 120.200 0.010 0.000 2.085 110 E HA -0.201 4.150 4.350 0.002 0.000 0.194 110 E C 0.627 177.241 176.600 0.023 0.000 0.994 110 E CA 1.291 57.701 56.400 0.016 0.000 0.801 110 E CB 0.124 29.835 29.700 0.019 0.000 0.743 110 E HN 0.395 nan 8.360 nan 0.000 0.453 111 E N -0.186 120.029 120.200 0.025 0.000 2.335 111 E HA 0.037 4.388 4.350 0.002 0.000 0.191 111 E C 1.248 177.856 176.600 0.014 0.000 1.077 111 E CA -0.362 56.059 56.400 0.035 0.000 1.010 111 E CB 0.180 29.903 29.700 0.038 0.000 1.141 111 E HN 0.327 nan 8.360 nan 0.000 0.452 112 M N 0.535 120.132 119.600 -0.006 0.000 2.229 112 M HA -0.144 4.337 4.480 0.002 0.000 0.264 112 M C 0.857 177.126 176.300 -0.052 0.000 1.063 112 M CA 1.309 56.579 55.300 -0.051 0.000 1.114 112 M CB 0.257 32.813 32.600 -0.074 0.000 1.387 112 M HN 0.099 nan 8.290 nan 0.000 0.420 113 D N -1.521 118.880 120.400 0.002 0.000 2.289 113 D HA -0.009 4.632 4.640 0.002 0.000 0.207 113 D C -0.287 176.095 176.300 0.137 0.000 0.966 113 D CA 0.897 54.917 54.000 0.033 0.000 0.868 113 D CB 0.316 41.138 40.800 0.036 0.000 0.943 113 D HN 0.286 nan 8.370 nan 0.000 0.514 114 Y N 0.186 120.485 120.300 -0.001 0.000 2.465 114 Y HA 0.363 4.915 4.550 0.003 0.000 0.323 114 Y C -1.997 173.927 175.900 0.039 0.000 1.191 114 Y CA -1.144 56.971 58.100 0.026 0.000 1.082 114 Y CB 0.945 39.424 38.460 0.030 0.000 1.334 114 Y HN -0.146 nan 8.280 nan 0.000 0.449 115 L N 3.579 124.396 121.223 -0.676 0.000 2.469 115 L HA 0.606 4.948 4.340 0.002 0.000 0.256 115 L C -0.347 176.052 176.870 -0.785 0.000 1.006 115 L CA -0.778 53.770 54.840 -0.486 0.000 0.832 115 L CB 2.441 44.429 42.059 -0.118 0.000 1.421 115 L HN 0.798 nan 8.230 nan 0.000 0.410 116 Q N 0.172 119.775 119.800 -0.328 0.000 2.250 116 Q HA 0.150 4.491 4.340 0.002 0.000 0.200 116 Q C -0.291 175.665 176.000 -0.073 0.000 0.941 116 Q CA 0.526 56.233 55.803 -0.161 0.000 0.872 116 Q CB 0.353 29.150 28.738 0.098 0.000 0.965 116 Q HN 0.767 nan 8.270 nan 0.000 0.480 117 E N 3.112 123.315 120.200 0.006 0.000 2.290 117 E HA 0.123 4.474 4.350 0.002 0.000 0.277 117 E C -2.370 174.270 176.600 0.067 0.000 1.035 117 E CA -1.949 54.512 56.400 0.102 0.000 0.873 117 E CB 0.597 30.433 29.700 0.227 0.000 1.029 117 E HN 0.184 nan 8.360 nan 0.000 0.419 118 P HA -0.048 nan 4.420 nan 0.000 0.265 118 P C -0.816 176.386 177.300 -0.163 0.000 1.222 118 P CA 0.022 62.963 63.100 -0.265 0.000 0.767 118 P CB 0.514 32.006 31.700 -0.347 0.000 0.801 119 D N 2.672 122.892 120.400 -0.299 0.000 2.529 119 D HA 0.095 4.736 4.640 0.002 0.000 0.273 119 D C 1.339 177.494 176.300 -0.242 0.000 1.197 119 D CA -0.887 52.667 54.000 -0.743 0.000 1.070 119 D CB 0.560 40.870 40.800 -0.817 0.000 1.134 119 D HN 0.199 nan 8.370 nan 0.000 0.590 120 I N -0.814 119.616 120.570 -0.233 0.000 2.264 120 I HA -0.213 3.958 4.170 0.002 0.000 0.248 120 I C 1.980 178.244 176.117 0.246 0.000 1.111 120 I CA 1.030 62.354 61.300 0.040 0.000 1.382 120 I CB -0.138 37.844 38.000 -0.030 0.000 1.060 120 I HN 0.358 nan 8.210 nan 0.000 0.418 121 F N 0.852 120.859 119.950 0.094 0.000 2.102 121 F HA -0.297 4.231 4.527 0.002 0.000 0.298 121 F C 2.473 178.280 175.800 0.011 0.000 1.105 121 F CA 2.321 60.315 58.000 -0.010 0.000 1.239 121 F CB -0.659 38.172 39.000 -0.282 0.000 0.991 121 F HN 0.206 nan 8.300 nan 0.000 0.474 122 H N -0.042 119.015 119.070 -0.022 0.000 2.319 122 H HA -0.163 4.394 4.556 0.002 0.000 0.297 122 H C 2.117 177.404 175.328 -0.068 0.000 1.097 122 H CA 2.429 58.425 56.048 -0.085 0.000 1.285 122 H CB -0.070 29.683 29.762 -0.016 0.000 1.368 122 H HN 0.263 nan 8.280 nan 0.000 0.495 123 E N 0.174 120.509 120.200 0.224 0.000 2.051 123 E HA -0.082 4.269 4.350 0.002 0.000 0.189 123 E C 2.593 179.308 176.600 0.192 0.000 0.979 123 E CA 1.172 57.795 56.400 0.371 0.000 0.803 123 E CB -0.068 29.907 29.700 0.457 0.000 0.761 123 E HN 0.610 nan 8.360 nan 0.000 0.451 124 I N -0.118 120.536 120.570 0.140 0.000 2.406 124 I HA -0.134 4.037 4.170 0.002 0.000 0.249 124 I C 2.251 178.354 176.117 -0.024 0.000 1.122 124 I CA 0.613 61.990 61.300 0.129 0.000 1.431 124 I CB -0.091 38.081 38.000 0.286 0.000 1.087 124 I HN -0.051 nan 8.210 nan 0.000 0.424 125 F N 1.197 120.884 119.950 -0.437 0.000 2.262 125 F HA 0.104 4.632 4.527 0.002 0.000 0.292 125 F C 2.276 177.768 175.800 -0.512 0.000 1.081 125 F CA 1.269 58.860 58.000 -0.681 0.000 1.355 125 F CB -0.182 37.816 39.000 -1.669 0.000 1.069 125 F HN -0.077 nan 8.300 nan 0.000 0.506 126 G N -1.582 106.988 108.800 -0.384 0.000 2.426 126 G HA2 -0.131 3.830 3.960 0.002 0.000 0.214 126 G HA3 -0.131 3.830 3.960 0.002 0.000 0.214 126 G C 1.327 175.930 174.900 -0.495 0.000 1.156 126 G CA 0.640 45.437 45.100 -0.507 0.000 0.802 126 G HN 0.376 nan 8.290 nan 0.000 0.534 127 H N -1.103 117.802 119.070 -0.275 0.000 2.594 127 H HA 0.140 4.697 4.556 0.002 0.000 0.274 127 H C 2.519 177.559 175.328 -0.480 0.000 0.982 127 H CA 0.270 56.124 56.048 -0.323 0.000 1.228 127 H CB -0.105 29.542 29.762 -0.191 0.000 1.447 127 H HN 0.263 nan 8.280 nan 0.000 0.485 128 C N 1.502 120.645 119.300 -0.263 0.000 2.440 128 C HA -0.031 4.430 4.460 0.002 0.000 0.278 128 C C -0.124 174.648 174.990 -0.363 0.000 1.295 128 C CA 0.495 59.330 59.018 -0.305 0.000 1.738 128 C CB -1.013 26.643 27.740 -0.140 0.000 1.987 128 C HN 0.409 nan 8.230 nan 0.000 0.492 129 P HA -0.126 nan 4.420 nan 0.000 0.215 129 P C 1.491 178.477 177.300 -0.523 0.000 1.157 129 P CA 1.441 64.208 63.100 -0.554 0.000 0.874 129 P CB -0.224 30.876 31.700 -1.000 0.000 0.790 130 L N -1.691 119.163 121.223 -0.615 0.000 2.376 130 L HA -0.075 4.266 4.340 0.002 0.000 0.219 130 L C 2.110 178.588 176.870 -0.655 0.000 1.133 130 L CA 0.637 54.996 54.840 -0.803 0.000 0.816 130 L CB -0.627 40.542 42.059 -1.482 0.000 0.933 130 L HN -0.011 nan 8.230 nan 0.000 0.449 131 L N -0.435 120.473 121.223 -0.525 0.000 2.551 131 L HA -0.107 4.234 4.340 0.002 0.000 0.228 131 L C 2.519 179.233 176.870 -0.261 0.000 1.153 131 L CA 1.155 55.752 54.840 -0.405 0.000 0.851 131 L CB -0.602 41.148 42.059 -0.513 0.000 0.959 131 L HN 0.415 nan 8.230 nan 0.000 0.451 132 T N -4.093 110.325 114.554 -0.227 0.000 3.067 132 T HA -0.086 4.266 4.350 0.002 0.000 0.261 132 T C 0.793 175.427 174.700 -0.110 0.000 1.110 132 T CA -0.059 61.959 62.100 -0.136 0.000 1.113 132 T CB -0.424 68.357 68.868 -0.145 0.000 0.917 132 T HN 0.241 nan 8.240 nan 0.000 0.499 133 N N 1.275 119.890 118.700 -0.141 0.000 2.434 133 N HA 0.264 5.005 4.740 0.002 0.000 0.272 133 N C 1.375 176.874 175.510 -0.019 0.000 1.040 133 N CA 0.143 53.139 53.050 -0.089 0.000 0.956 133 N CB 1.443 39.852 38.487 -0.130 0.000 1.108 133 N HN 0.221 nan 8.380 nan 0.000 0.481 134 S N 2.005 117.705 115.700 0.000 0.000 2.368 134 S HA -0.167 4.304 4.470 0.002 0.000 0.225 134 S C 1.784 176.413 174.600 0.049 0.000 1.030 134 S CA 1.080 59.303 58.200 0.038 0.000 0.999 134 S CB -0.450 62.770 63.200 0.033 0.000 0.844 134 S HN 0.502 nan 8.310 nan 0.000 0.459 135 S N 1.209 116.922 115.700 0.022 0.000 2.359 135 S HA -0.013 4.458 4.470 0.002 0.000 0.224 135 S C 1.406 176.031 174.600 0.042 0.000 1.035 135 S CA 1.500 59.706 58.200 0.009 0.000 1.018 135 S CB -0.610 62.561 63.200 -0.048 0.000 0.876 135 S HN 0.599 nan 8.310 nan 0.000 0.448 136 F N 1.972 121.851 119.950 -0.117 0.000 2.113 136 F HA -0.044 4.484 4.527 0.002 0.000 0.297 136 F C 2.318 178.054 175.800 -0.107 0.000 1.103 136 F CA 1.116 59.046 58.000 -0.116 0.000 1.248 136 F CB -0.540 38.351 39.000 -0.183 0.000 0.999 136 F HN 0.186 nan 8.300 nan 0.000 0.475 137 A N 0.535 123.407 122.820 0.087 0.000 1.902 137 A HA -0.207 4.114 4.320 0.002 0.000 0.217 137 A C 2.018 179.661 177.584 0.099 0.000 1.181 137 A CA 1.925 53.854 52.037 -0.180 0.000 0.623 137 A CB -0.954 17.913 19.000 -0.223 0.000 0.818 137 A HN 0.494 nan 8.150 nan 0.000 0.443 138 N N -1.157 117.639 118.700 0.160 0.000 2.058 138 N HA -0.193 4.548 4.740 0.002 0.000 0.191 138 N C 1.599 177.205 175.510 0.160 0.000 1.037 138 N CA 1.770 54.936 53.050 0.193 0.000 0.848 138 N CB -0.831 37.736 38.487 0.132 0.000 1.021 138 N HN 0.645 nan 8.380 nan 0.000 0.422 139 Y N 2.062 122.342 120.300 -0.033 0.000 2.102 139 Y HA -0.275 4.276 4.550 0.002 0.000 0.280 139 Y C 2.259 178.154 175.900 -0.008 0.000 1.178 139 Y CA 2.151 60.208 58.100 -0.071 0.000 1.146 139 Y CB -0.785 37.550 38.460 -0.209 0.000 0.968 139 Y HN 0.032 nan 8.280 nan 0.000 0.504 140 T N 0.196 114.656 114.554 -0.157 0.000 2.788 140 T HA -0.223 4.128 4.350 0.002 0.000 0.268 140 T C 1.709 176.566 174.700 0.262 0.000 1.044 140 T CA 1.548 63.589 62.100 -0.099 0.000 1.139 140 T CB -0.326 68.376 68.868 -0.277 0.000 0.867 140 T HN 0.569 nan 8.240 nan 0.000 0.454 141 E N 1.169 121.632 120.200 0.439 0.000 2.017 141 E HA -0.131 4.221 4.350 0.002 0.000 0.193 141 E C 2.501 179.209 176.600 0.179 0.000 0.997 141 E CA 1.045 57.679 56.400 0.389 0.000 0.804 141 E CB -0.292 29.620 29.700 0.354 0.000 0.757 141 E HN 0.428 nan 8.360 nan 0.000 0.448 142 A N 0.402 123.289 122.820 0.112 0.000 1.958 142 A HA -0.249 4.072 4.320 0.002 0.000 0.221 142 A C 2.084 179.688 177.584 0.033 0.000 1.178 142 A CA 1.813 53.880 52.037 0.050 0.000 0.642 142 A CB -1.061 17.958 19.000 0.031 0.000 0.816 142 A HN 0.670 nan 8.150 nan 0.000 0.453 143 Y N 0.443 120.675 120.300 -0.114 0.000 2.200 143 Y HA 0.018 4.569 4.550 0.002 0.000 0.290 143 Y C 2.392 178.423 175.900 0.219 0.000 1.137 143 Y CA 1.498 59.580 58.100 -0.031 0.000 1.163 143 Y CB -0.660 37.704 38.460 -0.160 0.000 0.988 143 Y HN 0.214 nan 8.280 nan 0.000 0.518 144 G N 0.265 109.228 108.800 0.272 0.000 2.422 144 G HA2 -0.218 3.743 3.960 0.002 0.000 0.218 144 G HA3 -0.218 3.743 3.960 0.002 0.000 0.218 144 G C 1.600 176.582 174.900 0.137 0.000 1.140 144 G CA 0.815 46.100 45.100 0.309 0.000 0.775 144 G HN 0.387 nan 8.290 nan 0.000 0.545 145 K N -0.251 120.173 120.400 0.040 0.000 2.057 145 K HA 0.079 4.400 4.320 0.002 0.000 0.206 145 K C 2.575 179.113 176.600 -0.103 0.000 1.050 145 K CA 0.997 57.270 56.287 -0.023 0.000 0.935 145 K CB -0.253 32.244 32.500 -0.004 0.000 0.715 145 K HN 0.253 nan 8.250 nan 0.000 0.439 146 M N 0.134 119.654 119.600 -0.134 0.000 2.195 146 M HA -0.156 4.325 4.480 0.002 0.000 0.260 146 M C 2.094 178.160 176.300 -0.391 0.000 1.066 146 M CA 1.792 56.971 55.300 -0.202 0.000 1.089 146 M CB -0.345 32.144 32.600 -0.185 0.000 1.377 146 M HN 0.342 nan 8.290 nan 0.000 0.411 147 G N -0.920 107.457 108.800 -0.705 0.000 2.838 147 G HA2 0.101 4.062 3.960 0.002 0.000 0.210 147 G HA3 0.101 4.062 3.960 0.002 0.000 0.210 147 G C 1.419 175.839 174.900 -0.799 0.000 1.153 147 G CA -0.204 44.055 45.100 -1.403 0.000 0.778 147 G HN 0.288 nan 8.290 nan 0.000 0.539 148 L N 0.562 121.563 121.223 -0.370 0.000 2.013 148 L HA -0.108 4.233 4.340 0.002 0.000 0.212 148 L C 2.120 178.917 176.870 -0.122 0.000 1.073 148 L CA 1.168 55.921 54.840 -0.145 0.000 0.753 148 L CB -0.191 41.827 42.059 -0.069 0.000 0.890 148 L HN 0.204 nan 8.230 nan 0.000 0.432 149 N N -0.694 117.923 118.700 -0.139 0.000 2.220 149 N HA 0.158 4.899 4.740 0.002 0.000 0.195 149 N C 0.538 175.986 175.510 -0.104 0.000 1.123 149 N CA 0.254 53.248 53.050 -0.094 0.000 0.874 149 N CB 0.515 38.960 38.487 -0.070 0.000 0.995 149 N HN 0.127 nan 8.380 nan 0.000 0.498 150 A N 1.538 124.261 122.820 -0.162 0.000 2.507 150 A HA 0.254 4.575 4.320 0.002 0.000 0.235 150 A C 1.014 178.545 177.584 -0.089 0.000 1.070 150 A CA 0.035 51.989 52.037 -0.138 0.000 0.768 150 A CB -0.023 18.854 19.000 -0.205 0.000 1.011 150 A HN 0.286 nan 8.150 nan 0.000 0.502 151 T N -0.171 114.353 114.554 -0.050 0.000 2.816 151 T HA 0.274 4.625 4.350 0.002 0.000 0.282 151 T C 1.180 175.867 174.700 -0.021 0.000 0.993 151 T CA -0.143 61.940 62.100 -0.029 0.000 0.994 151 T CB 0.773 69.632 68.868 -0.016 0.000 1.025 151 T HN 0.655 nan 8.240 nan 0.000 0.529 152 K N 0.029 120.409 120.400 -0.032 0.000 2.052 152 K HA -0.245 4.076 4.320 0.002 0.000 0.215 152 K C 2.170 178.757 176.600 -0.023 0.000 1.053 152 K CA 2.203 58.452 56.287 -0.063 0.000 0.934 152 K CB -0.269 32.188 32.500 -0.072 0.000 0.717 152 K HN 0.721 nan 8.250 nan 0.000 0.450 153 E N 0.753 120.971 120.200 0.030 0.000 2.152 153 E HA -0.124 4.227 4.350 0.002 0.000 0.192 153 E C 1.893 178.648 176.600 0.258 0.000 0.983 153 E CA 1.268 57.736 56.400 0.113 0.000 0.818 153 E CB 0.064 29.837 29.700 0.122 0.000 0.758 153 E HN 0.303 nan 8.360 nan 0.000 0.467 154 Q N -0.291 119.612 119.800 0.171 0.000 2.084 154 Q HA -0.078 4.264 4.340 0.002 0.000 0.202 154 Q C 2.280 178.420 176.000 0.233 0.000 0.978 154 Q CA 1.319 57.232 55.803 0.183 0.000 0.844 154 Q CB -0.109 28.650 28.738 0.035 0.000 0.898 154 Q HN 0.145 nan 8.270 nan 0.000 0.426 155 R N -0.176 120.414 120.500 0.149 0.000 2.152 155 R HA -0.108 4.233 4.340 0.002 0.000 0.232 155 R C 2.211 178.713 176.300 0.336 0.000 1.117 155 R CA 0.948 57.190 56.100 0.237 0.000 0.981 155 R CB -0.154 30.261 30.300 0.192 0.000 0.870 155 R HN 0.108 nan 8.270 nan 0.000 0.451 156 V N 0.185 120.222 119.914 0.205 0.000 2.343 156 V HA -0.237 3.884 4.120 0.002 0.000 0.247 156 V C 1.775 177.983 176.094 0.190 0.000 1.051 156 V CA 1.728 64.113 62.300 0.142 0.000 1.036 156 V CB -0.453 31.355 31.823 -0.026 0.000 0.654 156 V HN 0.187 nan 8.190 nan 0.000 0.451 157 F N -0.299 119.781 119.950 0.217 0.000 2.146 157 F HA -0.094 4.434 4.527 0.002 0.000 0.298 157 F C 2.115 178.121 175.800 0.343 0.000 1.096 157 F CA 1.444 59.592 58.000 0.247 0.000 1.275 157 F CB -0.444 38.658 39.000 0.169 0.000 1.008 157 F HN 0.048 nan 8.300 nan 0.000 0.480 158 L N -0.578 120.974 121.223 0.548 0.000 2.046 158 L HA -0.195 4.146 4.340 0.002 0.000 0.208 158 L C 2.733 180.085 176.870 0.803 0.000 1.077 158 L CA 1.053 56.265 54.840 0.619 0.000 0.747 158 L CB -1.136 41.187 42.059 0.441 0.000 0.896 158 L HN 0.120 nan 8.230 nan 0.000 0.432 159 A N 0.170 123.408 122.820 0.697 0.000 1.948 159 A HA -0.280 4.041 4.320 0.002 0.000 0.220 159 A C 2.462 180.371 177.584 0.542 0.000 1.177 159 A CA 2.087 54.484 52.037 0.601 0.000 0.636 159 A CB -0.626 18.691 19.000 0.528 0.000 0.815 159 A HN 0.389 nan 8.150 nan 0.000 0.449 160 R N -0.967 119.840 120.500 0.510 0.000 2.062 160 R HA -0.075 4.266 4.340 0.002 0.000 0.229 160 R C 2.089 178.707 176.300 0.531 0.000 1.128 160 R CA 1.472 57.828 56.100 0.427 0.000 0.960 160 R CB -0.407 30.183 30.300 0.483 0.000 0.855 160 R HN 0.435 nan 8.270 nan 0.000 0.432 161 L N 0.417 121.989 121.223 0.580 0.000 2.042 161 L HA -0.213 4.128 4.340 0.002 0.000 0.210 161 L C 1.958 179.161 176.870 0.556 0.000 1.076 161 L CA 1.811 57.011 54.840 0.599 0.000 0.749 161 L CB -0.814 41.620 42.059 0.624 0.000 0.893 161 L HN 0.257 nan 8.230 nan 0.000 0.432 162 Y N -1.134 119.391 120.300 0.374 0.000 2.089 162 Y HA -0.312 4.238 4.550 0.002 0.000 0.282 162 Y C 2.489 178.491 175.900 0.169 0.000 1.139 162 Y CA 2.308 60.475 58.100 0.112 0.000 1.123 162 Y CB -0.694 37.747 38.460 -0.032 0.000 0.980 162 Y HN 0.382 nan 8.280 nan 0.000 0.493 163 W N 0.471 121.893 121.300 0.205 0.000 2.290 163 W HA -0.364 4.297 4.660 0.001 0.000 0.323 163 W C 1.498 177.935 176.519 -0.137 0.000 1.260 163 W CA 2.303 59.575 57.345 -0.121 0.000 1.266 163 W CB -0.938 28.006 29.460 -0.860 0.000 1.149 163 W HN 0.217 nan 8.180 nan 0.000 0.482 164 F N 0.389 120.474 119.950 0.224 0.000 2.780 164 F HA -0.097 4.431 4.527 0.001 0.000 0.299 164 F C 2.241 178.163 175.800 0.203 0.000 1.146 164 F CA 1.405 59.535 58.000 0.216 0.000 1.428 164 F CB -0.041 39.171 39.000 0.355 0.000 1.115 164 F HN -0.161 nan 8.300 nan 0.000 0.583 165 T N -3.008 111.698 114.554 0.254 0.000 3.478 165 T HA 0.147 4.498 4.350 0.002 0.000 0.223 165 T C 1.747 176.399 174.700 -0.080 0.000 0.958 165 T CA 0.114 62.315 62.100 0.169 0.000 1.324 165 T CB -0.612 68.377 68.868 0.201 0.000 1.262 165 T HN 0.029 nan 8.240 nan 0.000 0.379 166 I N 1.704 122.164 120.570 -0.183 0.000 2.264 166 I HA -0.122 4.049 4.170 0.002 0.000 0.248 166 I C 2.917 178.914 176.117 -0.200 0.000 1.111 166 I CA 1.448 62.577 61.300 -0.285 0.000 1.382 166 I CB -0.261 37.206 38.000 -0.888 0.000 1.060 166 I HN 0.323 nan 8.210 nan 0.000 0.418 167 E N 0.080 120.104 120.200 -0.293 0.000 2.042 167 E HA -0.003 4.348 4.350 0.002 0.000 0.189 167 E C 1.162 177.274 176.600 -0.815 0.000 0.974 167 E CA 1.281 57.450 56.400 -0.385 0.000 0.806 167 E CB 0.084 29.588 29.700 -0.327 0.000 0.769 167 E HN 0.423 nan 8.360 nan 0.000 0.451 168 F N 0.074 119.724 119.950 -0.501 0.000 2.764 168 F HA 0.334 4.862 4.527 0.002 0.000 0.310 168 F C 0.929 176.624 175.800 -0.175 0.000 1.124 168 F CA -0.451 57.329 58.000 -0.366 0.000 1.252 168 F CB 0.979 39.628 39.000 -0.585 0.000 1.010 168 F HN -0.157 nan 8.300 nan 0.000 0.518 169 G N 1.750 110.323 108.800 -0.377 0.000 2.441 169 G HA2 0.440 4.401 3.960 0.002 0.000 0.243 169 G HA3 0.440 4.401 3.960 0.002 0.000 0.243 169 G C -0.378 174.231 174.900 -0.485 0.000 1.281 169 G CA -0.093 44.652 45.100 -0.592 0.000 0.854 169 G HN 0.139 nan 8.290 nan 0.000 0.560 170 L N 0.782 122.012 121.223 0.011 0.000 2.286 170 L HA 0.607 4.948 4.340 0.002 0.000 0.265 170 L C -0.168 176.860 176.870 0.263 0.000 1.012 170 L CA -0.984 53.910 54.840 0.091 0.000 0.818 170 L CB 2.004 44.094 42.059 0.051 0.000 1.337 170 L HN 0.252 nan 8.230 nan 0.000 0.438 171 L N 0.459 121.783 121.223 0.169 0.000 2.362 171 L HA 0.430 4.771 4.340 0.002 0.000 0.271 171 L C -1.054 175.854 176.870 0.063 0.000 1.002 171 L CA -0.604 54.311 54.840 0.126 0.000 0.818 171 L CB 2.158 44.271 42.059 0.090 0.000 1.298 171 L HN 0.441 nan 8.230 nan 0.000 0.420 172 D N 2.076 122.510 120.400 0.057 0.000 2.467 172 D HA 0.235 4.876 4.640 0.002 0.000 0.220 172 D C -0.265 176.046 176.300 0.018 0.000 1.103 172 D CA -0.048 53.971 54.000 0.033 0.000 0.886 172 D CB 1.054 41.880 40.800 0.043 0.000 1.025 172 D HN 0.584 nan 8.370 nan 0.000 0.514 173 T N 1.023 115.582 114.554 0.008 0.000 2.945 173 T HA 0.495 4.846 4.350 0.002 0.000 0.286 173 T C -1.705 172.993 174.700 -0.003 0.000 1.025 173 T CA -1.834 60.266 62.100 0.001 0.000 1.039 173 T CB 1.906 70.773 68.868 -0.002 0.000 1.068 173 T HN -0.062 nan 8.240 nan 0.000 0.497 174 P HA -0.053 nan 4.420 nan 0.000 0.217 174 P C 0.835 178.129 177.300 -0.009 0.000 1.148 174 P CA 1.196 64.292 63.100 -0.006 0.000 0.828 174 P CB 0.058 31.753 31.700 -0.008 0.000 0.783 175 K N -1.022 119.372 120.400 -0.010 0.000 2.417 175 K HA 0.357 4.678 4.320 0.002 0.000 0.196 175 K C 0.965 177.558 176.600 -0.013 0.000 1.023 175 K CA 0.363 56.643 56.287 -0.012 0.000 1.122 175 K CB 0.090 32.582 32.500 -0.013 0.000 0.850 175 K HN 0.187 nan 8.250 nan 0.000 0.521 176 G N 1.109 109.902 108.800 -0.012 0.000 2.422 176 G HA2 -0.166 3.795 3.960 0.002 0.000 0.607 176 G HA3 -0.166 3.795 3.960 0.002 0.000 0.607 176 G C -1.049 173.841 174.900 -0.016 0.000 1.270 176 G CA -1.116 43.974 45.100 -0.016 0.000 0.992 176 G HN 0.038 nan 8.290 nan 0.000 0.499 177 L N 0.826 122.032 121.223 -0.027 0.000 2.416 177 L HA 0.521 4.862 4.340 0.002 0.000 0.272 177 L C 0.880 177.730 176.870 -0.032 0.000 1.161 177 L CA -0.318 54.502 54.840 -0.034 0.000 0.845 177 L CB 0.542 42.563 42.059 -0.064 0.000 1.119 177 L HN 0.540 nan 8.230 nan 0.000 0.464 178 R N 3.458 123.945 120.500 -0.021 0.000 2.888 178 R HA 0.668 5.010 4.340 0.002 0.000 0.264 178 R C -1.010 175.271 176.300 -0.031 0.000 1.045 178 R CA -0.955 55.133 56.100 -0.021 0.000 0.962 178 R CB 1.893 32.198 30.300 0.008 0.000 1.210 178 R HN 0.437 nan 8.270 nan 0.000 0.479 179 I N 1.364 121.892 120.570 -0.070 0.000 2.474 179 I HA 0.307 4.478 4.170 0.002 0.000 0.294 179 I C 0.322 176.382 176.117 -0.096 0.000 1.005 179 I CA -0.491 60.733 61.300 -0.128 0.000 1.113 179 I CB 1.494 39.359 38.000 -0.225 0.000 1.289 179 I HN 0.742 nan 8.210 nan 0.000 0.436 180 Y N 2.965 123.165 120.300 -0.166 0.000 2.448 180 Y HA 0.528 5.079 4.550 0.002 0.000 0.257 180 Y C 0.883 176.676 175.900 -0.180 0.000 1.089 180 Y CA -0.716 57.275 58.100 -0.183 0.000 1.245 180 Y CB -0.290 38.117 38.460 -0.089 0.000 1.282 180 Y HN 0.427 nan 8.280 nan 0.000 0.529 181 G N 1.319 109.743 108.800 -0.626 0.000 2.313 181 G HA2 0.329 4.290 3.960 0.002 0.000 0.250 181 G HA3 0.329 4.290 3.960 0.002 0.000 0.250 181 G C 1.031 175.624 174.900 -0.512 0.000 1.281 181 G CA 0.093 44.869 45.100 -0.541 0.000 0.917 181 G HN 0.597 nan 8.290 nan 0.000 0.501 182 G N 1.968 110.495 108.800 -0.456 0.000 2.432 182 G HA2 -0.065 3.896 3.960 0.002 0.000 0.219 182 G HA3 -0.065 3.896 3.960 0.002 0.000 0.219 182 G C 1.696 176.049 174.900 -0.912 0.000 1.135 182 G CA 1.180 45.733 45.100 -0.912 0.000 0.767 182 G HN 0.898 nan 8.290 nan 0.000 0.550 183 G N -0.080 108.246 108.800 -0.791 0.000 2.471 183 G HA2 0.024 3.985 3.960 0.002 0.000 0.219 183 G HA3 0.024 3.985 3.960 0.002 0.000 0.219 183 G C 1.559 176.086 174.900 -0.623 0.000 1.125 183 G CA 1.139 45.809 45.100 -0.718 0.000 0.775 183 G HN 0.353 nan 8.290 nan 0.000 0.548 184 V N 0.500 120.038 119.914 -0.627 0.000 2.492 184 V HA 0.073 4.195 4.120 0.002 0.000 0.241 184 V C 2.711 178.634 176.094 -0.284 0.000 1.041 184 V CA 0.703 62.813 62.300 -0.317 0.000 1.057 184 V CB -0.420 31.271 31.823 -0.221 0.000 0.711 184 V HN 0.277 nan 8.190 nan 0.000 0.468 185 L N 1.486 122.461 121.223 -0.414 0.000 2.191 185 L HA -0.119 4.222 4.340 0.002 0.000 0.212 185 L C 2.267 178.992 176.870 -0.241 0.000 1.103 185 L CA 1.730 56.310 54.840 -0.434 0.000 0.769 185 L CB -0.630 40.970 42.059 -0.765 0.000 0.908 185 L HN 0.514 nan 8.230 nan 0.000 0.438 186 S N -2.900 112.644 115.700 -0.260 0.000 2.605 186 S HA 0.103 4.574 4.470 0.002 0.000 0.217 186 S C 0.657 175.260 174.600 0.005 0.000 0.958 186 S CA -0.255 57.868 58.200 -0.128 0.000 0.919 186 S CB 0.164 63.197 63.200 -0.279 0.000 0.780 186 S HN 0.228 nan 8.310 nan 0.000 0.507 187 S N 1.228 116.899 115.700 -0.049 0.000 2.677 187 S HA 0.560 5.031 4.470 0.002 0.000 0.283 187 S C -2.571 172.014 174.600 -0.025 0.000 1.159 187 S CA -1.352 56.843 58.200 -0.009 0.000 1.001 187 S CB 1.701 64.933 63.200 0.053 0.000 1.032 187 S HN -0.065 nan 8.310 nan 0.000 0.487 188 P HA 0.035 nan 4.420 nan 0.000 0.216 188 P C 1.653 178.960 177.300 0.011 0.000 1.153 188 P CA 1.471 64.552 63.100 -0.030 0.000 0.848 188 P CB -0.145 31.526 31.700 -0.048 0.000 0.787 189 G N 0.435 109.254 108.800 0.032 0.000 2.491 189 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 189 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 189 G C 1.509 176.470 174.900 0.101 0.000 1.180 189 G CA 0.817 45.951 45.100 0.057 0.000 0.774 189 G HN 0.211 nan 8.290 nan 0.000 0.562 190 E N 0.235 120.505 120.200 0.117 0.000 2.072 190 E HA -0.077 4.274 4.350 0.002 0.000 0.191 190 E C 2.787 179.476 176.600 0.150 0.000 0.985 190 E CA 1.317 57.831 56.400 0.189 0.000 0.801 190 E CB -0.804 29.011 29.700 0.192 0.000 0.750 190 E HN 0.337 nan 8.360 nan 0.000 0.452 191 T N 1.417 115.999 114.554 0.047 0.000 2.708 191 T HA -0.184 4.167 4.350 0.002 0.000 0.266 191 T C 1.643 176.349 174.700 0.008 0.000 1.037 191 T CA 1.824 63.918 62.100 -0.011 0.000 1.146 191 T CB -0.360 68.477 68.868 -0.051 0.000 0.865 191 T HN 0.182 nan 8.240 nan 0.000 0.435 192 D N -0.294 120.130 120.400 0.041 0.000 2.117 192 D HA -0.128 4.513 4.640 0.002 0.000 0.197 192 D C 1.851 178.192 176.300 0.068 0.000 0.987 192 D CA 0.964 54.988 54.000 0.039 0.000 0.829 192 D CB -0.265 40.562 40.800 0.044 0.000 0.961 192 D HN 0.462 nan 8.370 nan 0.000 0.460 193 Y N 0.717 121.015 120.300 -0.004 0.000 2.145 193 Y HA -0.096 4.454 4.550 0.001 0.000 0.286 193 Y C 2.190 178.062 175.900 -0.047 0.000 1.145 193 Y CA 2.025 60.130 58.100 0.009 0.000 1.148 193 Y CB -0.664 37.837 38.460 0.068 0.000 0.981 193 Y HN 0.036 nan 8.280 nan 0.000 0.507 194 A N 0.063 122.879 122.820 -0.006 0.000 1.933 194 A HA -0.181 4.140 4.320 0.002 0.000 0.218 194 A C 2.122 179.496 177.584 -0.351 0.000 1.175 194 A CA 2.047 53.878 52.037 -0.343 0.000 0.628 194 A CB -0.554 18.284 19.000 -0.270 0.000 0.814 194 A HN 0.517 nan 8.150 nan 0.000 0.444 195 M N -0.748 118.734 119.600 -0.197 0.000 2.357 195 M HA 0.053 4.534 4.480 0.002 0.000 0.266 195 M C 1.087 177.297 176.300 -0.150 0.000 1.095 195 M CA 1.031 56.235 55.300 -0.160 0.000 1.156 195 M CB -1.057 31.482 32.600 -0.101 0.000 1.365 195 M HN 0.402 nan 8.290 nan 0.000 0.447 196 N N -0.187 118.430 118.700 -0.138 0.000 2.407 196 N HA 0.017 4.758 4.740 0.002 0.000 0.182 196 N C 0.503 175.932 175.510 -0.135 0.000 1.079 196 N CA 0.040 53.026 53.050 -0.108 0.000 0.882 196 N CB 0.118 38.570 38.487 -0.057 0.000 1.106 196 N HN 0.317 nan 8.380 nan 0.000 0.461 197 N N 2.167 120.732 118.700 -0.224 0.000 2.440 197 N HA -0.040 4.701 4.740 0.002 0.000 0.265 197 N C 0.945 176.332 175.510 -0.205 0.000 1.239 197 N CA 0.503 53.407 53.050 -0.244 0.000 0.909 197 N CB 0.931 39.108 38.487 -0.516 0.000 1.066 197 N HN 0.175 nan 8.380 nan 0.000 0.474 198 T N -0.314 114.170 114.554 -0.115 0.000 3.088 198 T HA 0.053 4.404 4.350 0.002 0.000 0.259 198 T C 0.550 175.208 174.700 -0.071 0.000 1.122 198 T CA 0.553 62.601 62.100 -0.088 0.000 1.095 198 T CB 0.237 69.072 68.868 -0.055 0.000 0.930 198 T HN 0.410 nan 8.240 nan 0.000 0.508 199 D N 1.225 121.587 120.400 -0.064 0.000 2.363 199 D HA 0.239 4.880 4.640 0.002 0.000 0.214 199 D C 0.302 176.590 176.300 -0.019 0.000 1.093 199 D CA -0.030 53.953 54.000 -0.028 0.000 0.837 199 D CB 0.660 41.461 40.800 0.002 0.000 0.948 199 D HN 0.296 nan 8.370 nan 0.000 0.507 200 V N 1.311 121.188 119.914 -0.063 0.000 2.924 200 V HA -0.014 4.107 4.120 0.002 0.000 0.305 200 V C 0.509 176.601 176.094 -0.002 0.000 1.073 200 V CA -0.186 62.105 62.300 -0.016 0.000 1.098 200 V CB 1.435 33.209 31.823 -0.081 0.000 1.000 200 V HN -0.034 nan 8.190 nan 0.000 0.484 201 D N 3.246 123.664 120.400 0.030 0.000 2.456 201 D HA 0.247 4.888 4.640 0.002 0.000 0.219 201 D C -0.002 176.282 176.300 -0.028 0.000 1.126 201 D CA -0.340 53.649 54.000 -0.018 0.000 0.890 201 D CB 0.142 40.914 40.800 -0.046 0.000 1.025 201 D HN 0.385 nan 8.370 nan 0.000 0.511 202 R N 3.316 123.798 120.500 -0.029 0.000 2.207 202 R HA 0.403 4.744 4.340 0.002 0.000 0.334 202 R C 0.067 176.334 176.300 -0.055 0.000 1.013 202 R CA -0.487 55.599 56.100 -0.023 0.000 0.858 202 R CB 1.339 31.623 30.300 -0.027 0.000 1.094 202 R HN 0.153 nan 8.270 nan 0.000 0.457 203 K N 3.581 123.910 120.400 -0.118 0.000 2.259 203 K HA 0.427 4.748 4.320 0.002 0.000 0.249 203 K C -2.463 174.196 176.600 0.099 0.000 0.942 203 K CA -2.262 53.981 56.287 -0.074 0.000 0.816 203 K CB 1.809 34.167 32.500 -0.236 0.000 1.155 203 K HN 0.249 nan 8.250 nan 0.000 0.428 204 P HA -0.055 nan 4.420 nan 0.000 0.268 204 P C -0.595 176.905 177.300 0.333 0.000 1.205 204 P CA -0.140 63.087 63.100 0.211 0.000 0.771 204 P CB 0.277 32.066 31.700 0.147 0.000 0.858 205 F N 2.640 122.724 119.950 0.223 0.000 2.578 205 F HA 0.107 4.635 4.527 0.002 0.000 0.381 205 F C 0.346 176.200 175.800 0.089 0.000 1.069 205 F CA 0.709 58.817 58.000 0.181 0.000 1.231 205 F CB 0.112 39.188 39.000 0.126 0.000 1.086 205 F HN 0.285 nan 8.300 nan 0.000 0.564 206 D N 5.885 125.898 120.400 -0.645 0.000 2.855 206 D HA 0.152 4.793 4.640 0.002 0.000 0.241 206 D C 0.602 176.446 176.300 -0.760 0.000 1.277 206 D CA -0.571 53.186 54.000 -0.405 0.000 0.918 206 D CB 1.047 41.763 40.800 -0.140 0.000 1.462 206 D HN 0.577 nan 8.370 nan 0.000 0.559 207 I N 3.700 124.022 120.570 -0.414 0.000 2.286 207 I HA -0.129 4.043 4.170 0.002 0.000 0.248 207 I C 1.412 177.444 176.117 -0.142 0.000 1.115 207 I CA 1.066 62.230 61.300 -0.227 0.000 1.392 207 I CB 0.097 38.266 38.000 0.280 0.000 1.065 207 I HN 0.555 nan 8.210 nan 0.000 0.418 208 L N 0.813 121.985 121.223 -0.086 0.000 2.056 208 L HA -0.213 4.128 4.340 0.002 0.000 0.207 208 L C 2.031 178.863 176.870 -0.063 0.000 1.078 208 L CA 1.896 56.709 54.840 -0.046 0.000 0.749 208 L CB -0.991 41.051 42.059 -0.028 0.000 0.901 208 L HN 0.245 nan 8.230 nan 0.000 0.433 209 D N -0.682 119.656 120.400 -0.103 0.000 2.126 209 D HA -0.214 4.427 4.640 0.002 0.000 0.190 209 D C 2.305 178.504 176.300 -0.169 0.000 1.001 209 D CA 1.950 55.938 54.000 -0.021 0.000 0.841 209 D CB -0.349 40.407 40.800 -0.074 0.000 0.949 209 D HN 0.243 nan 8.370 nan 0.000 0.446 210 V N 1.020 120.577 119.914 -0.595 0.000 2.287 210 V HA -0.235 3.886 4.120 0.002 0.000 0.248 210 V C 2.678 178.763 176.094 -0.014 0.000 1.053 210 V CA 1.249 63.187 62.300 -0.602 0.000 1.027 210 V CB -0.482 30.949 31.823 -0.652 0.000 0.646 210 V HN 0.231 nan 8.190 nan 0.000 0.447 211 L N -0.720 120.560 121.223 0.095 0.000 2.265 211 L HA -0.130 4.211 4.340 0.002 0.000 0.215 211 L C 2.478 179.567 176.870 0.364 0.000 1.117 211 L CA 1.360 56.402 54.840 0.337 0.000 0.782 211 L CB -0.401 41.867 42.059 0.347 0.000 0.914 211 L HN 0.261 nan 8.230 nan 0.000 0.441 212 R N -1.375 119.258 120.500 0.221 0.000 2.334 212 R HA 0.097 4.438 4.340 0.002 0.000 0.216 212 R C 0.160 176.615 176.300 0.258 0.000 0.905 212 R CA 0.010 56.218 56.100 0.180 0.000 1.064 212 R CB 0.301 30.569 30.300 -0.053 0.000 1.046 212 R HN 0.114 nan 8.270 nan 0.000 0.508 213 T N 3.849 118.591 114.554 0.314 0.000 2.729 213 T HA 0.218 4.569 4.350 0.002 0.000 0.296 213 T C -2.444 172.498 174.700 0.404 0.000 0.928 213 T CA -1.490 60.822 62.100 0.353 0.000 1.045 213 T CB 1.471 70.473 68.868 0.222 0.000 0.902 213 T HN -0.052 nan 8.240 nan 0.000 0.500 214 P HA 0.319 nan 4.420 nan 0.000 0.275 214 P C -1.133 176.345 177.300 0.297 0.000 1.228 214 P CA -0.373 62.845 63.100 0.197 0.000 0.786 214 P CB 0.267 32.011 31.700 0.073 0.000 0.927 215 Y N -0.904 119.383 120.300 -0.022 0.000 2.597 215 Y HA 0.785 5.336 4.550 0.002 0.000 0.340 215 Y C -0.991 174.731 175.900 -0.296 0.000 1.097 215 Y CA -1.361 56.653 58.100 -0.142 0.000 1.037 215 Y CB 1.405 39.675 38.460 -0.316 0.000 1.305 215 Y HN 0.077 nan 8.280 nan 0.000 0.463 216 R N 2.757 123.090 120.500 -0.279 0.000 2.686 216 R HA 0.421 4.762 4.340 0.002 0.000 0.286 216 R C 0.520 176.678 176.300 -0.236 0.000 0.969 216 R CA -0.557 55.341 56.100 -0.336 0.000 0.898 216 R CB 2.204 32.386 30.300 -0.196 0.000 1.183 216 R HN 1.107 nan 8.270 nan 0.000 0.456 217 I N -1.553 118.867 120.570 -0.250 0.000 2.852 217 I HA 0.014 4.186 4.170 0.002 0.000 0.264 217 I C 1.030 177.223 176.117 0.126 0.000 1.179 217 I CA 0.964 62.224 61.300 -0.066 0.000 1.480 217 I CB 0.001 37.970 38.000 -0.051 0.000 1.111 217 I HN 0.431 nan 8.210 nan 0.000 0.441 218 D N 2.981 123.393 120.400 0.021 0.000 2.336 218 D HA 0.104 4.745 4.640 0.002 0.000 0.228 218 D C 0.635 176.897 176.300 -0.063 0.000 1.120 218 D CA -0.176 53.829 54.000 0.009 0.000 0.839 218 D CB -0.145 40.652 40.800 -0.006 0.000 0.932 218 D HN 0.649 nan 8.370 nan 0.000 0.509 219 I N -4.155 116.383 120.570 -0.053 0.000 2.910 219 I HA 0.445 4.616 4.170 0.002 0.000 0.310 219 I C -0.130 175.915 176.117 -0.120 0.000 1.043 219 I CA -1.424 59.822 61.300 -0.090 0.000 1.053 219 I CB 1.663 39.618 38.000 -0.075 0.000 1.242 219 I HN -0.374 nan 8.210 nan 0.000 0.452 220 M N 2.903 122.393 119.600 -0.184 0.000 2.246 220 M HA 0.176 4.657 4.480 0.002 0.000 0.350 220 M C -0.139 176.093 176.300 -0.113 0.000 1.406 220 M CA 0.141 55.239 55.300 -0.337 0.000 1.089 220 M CB -0.047 32.203 32.600 -0.584 0.000 1.782 220 M HN 0.532 nan 8.290 nan 0.000 0.457 221 Q N 5.640 125.394 119.800 -0.076 0.000 2.271 221 Q HA 0.117 4.458 4.340 0.002 0.000 0.273 221 Q C -1.475 174.620 176.000 0.158 0.000 1.051 221 Q CA -1.143 54.627 55.803 -0.056 0.000 0.901 221 Q CB 0.300 28.743 28.738 -0.491 0.000 1.174 221 Q HN 0.410 nan 8.270 nan 0.000 0.385 222 P HA 0.067 nan 4.420 nan 0.000 0.235 222 P C 0.120 177.481 177.300 0.102 0.000 1.177 222 P CA 0.855 64.047 63.100 0.153 0.000 0.785 222 P CB 0.681 32.451 31.700 0.117 0.000 0.885 223 I N -1.082 119.512 120.570 0.040 0.000 2.545 223 I HA 0.360 4.531 4.170 0.002 0.000 0.292 223 I C -0.736 175.309 176.117 -0.119 0.000 1.040 223 I CA -1.126 60.143 61.300 -0.051 0.000 1.068 223 I CB 1.976 39.887 38.000 -0.148 0.000 1.251 223 I HN -0.247 nan 8.210 nan 0.000 0.424 224 Y N 3.875 124.110 120.300 -0.109 0.000 2.536 224 Y HA 0.561 5.112 4.550 0.001 0.000 0.347 224 Y C -0.938 174.793 175.900 -0.282 0.000 1.000 224 Y CA -0.750 57.348 58.100 -0.004 0.000 1.051 224 Y CB 2.010 40.501 38.460 0.051 0.000 1.259 224 Y HN 0.307 nan 8.280 nan 0.000 0.468 225 Y N 1.782 122.267 120.300 0.309 0.000 2.393 225 Y HA 0.596 5.147 4.550 0.002 0.000 0.341 225 Y C -0.382 175.705 175.900 0.312 0.000 0.988 225 Y CA -0.929 57.306 58.100 0.226 0.000 1.078 225 Y CB 1.689 40.242 38.460 0.155 0.000 1.203 225 Y HN 0.313 nan 8.280 nan 0.000 0.453 226 M N 4.970 124.816 119.600 0.410 0.000 2.167 226 M HA 0.441 4.922 4.480 0.002 0.000 0.333 226 M C -0.922 175.559 176.300 0.302 0.000 1.030 226 M CA -0.411 55.073 55.300 0.307 0.000 0.963 226 M CB 1.331 34.040 32.600 0.181 0.000 1.589 226 M HN 0.486 nan 8.290 nan 0.000 0.431 227 L N 1.211 122.577 121.223 0.238 0.000 2.567 227 L HA 0.446 4.787 4.340 0.002 0.000 0.238 227 L C 1.292 178.193 176.870 0.052 0.000 1.168 227 L CA -0.323 54.563 54.840 0.078 0.000 0.817 227 L CB 0.617 42.615 42.059 -0.102 0.000 1.409 227 L HN 0.722 nan 8.230 nan 0.000 0.502 228 T N -1.581 112.970 114.554 -0.005 0.000 3.039 228 T HA 0.099 4.450 4.350 0.002 0.000 0.250 228 T C 0.052 174.729 174.700 -0.040 0.000 1.052 228 T CA 0.380 62.475 62.100 -0.007 0.000 1.125 228 T CB 0.085 68.949 68.868 -0.007 0.000 0.908 228 T HN 0.566 nan 8.240 nan 0.000 0.473 229 K N -0.085 120.259 120.400 -0.093 0.000 2.575 229 K HA 0.517 4.838 4.320 0.002 0.000 0.279 229 K C 0.095 176.558 176.600 -0.229 0.000 0.969 229 K CA -0.684 55.528 56.287 -0.126 0.000 0.868 229 K CB 1.367 33.810 32.500 -0.094 0.000 1.457 229 K HN -0.263 nan 8.250 nan 0.000 0.426 230 V N 1.091 120.846 119.914 -0.265 0.000 2.469 230 V HA -0.282 3.839 4.120 0.002 0.000 0.251 230 V C 2.410 178.327 176.094 -0.295 0.000 1.064 230 V CA 2.630 64.705 62.300 -0.376 0.000 1.066 230 V CB -0.914 30.742 31.823 -0.279 0.000 0.667 230 V HN 0.953 nan 8.190 nan 0.000 0.461 231 S N -0.207 115.375 115.700 -0.196 0.000 2.442 231 S HA -0.245 4.226 4.470 0.002 0.000 0.236 231 S C 1.519 176.006 174.600 -0.188 0.000 1.007 231 S CA 1.382 59.486 58.200 -0.158 0.000 0.965 231 S CB -0.580 62.557 63.200 -0.106 0.000 0.773 231 S HN 0.569 nan 8.310 nan 0.000 0.504 232 D N 2.115 122.381 120.400 -0.223 0.000 2.239 232 D HA -0.076 4.565 4.640 0.002 0.000 0.202 232 D C 1.644 177.746 176.300 -0.329 0.000 0.993 232 D CA 0.833 54.687 54.000 -0.243 0.000 0.874 232 D CB -0.483 40.171 40.800 -0.244 0.000 0.922 232 D HN 0.439 nan 8.370 nan 0.000 0.464 233 L N 0.654 121.630 121.223 -0.412 0.000 2.265 233 L HA -0.162 4.179 4.340 0.002 0.000 0.215 233 L C 1.821 178.539 176.870 -0.253 0.000 1.117 233 L CA 0.737 55.273 54.840 -0.505 0.000 0.782 233 L CB -0.284 41.351 42.059 -0.706 0.000 0.914 233 L HN -0.102 nan 8.230 nan 0.000 0.441 234 D N 0.100 120.391 120.400 -0.181 0.000 2.149 234 D HA -0.262 4.379 4.640 0.002 0.000 0.194 234 D C 2.011 178.208 176.300 -0.171 0.000 1.001 234 D CA 1.203 55.133 54.000 -0.117 0.000 0.849 234 D CB -0.121 40.621 40.800 -0.097 0.000 0.939 234 D HN 0.379 nan 8.370 nan 0.000 0.449 235 E N 0.098 120.156 120.200 -0.236 0.000 2.070 235 E HA -0.184 4.167 4.350 0.002 0.000 0.197 235 E C 2.077 178.254 176.600 -0.706 0.000 1.004 235 E CA 0.884 57.065 56.400 -0.366 0.000 0.805 235 E CB 0.057 29.595 29.700 -0.270 0.000 0.744 235 E HN 0.198 nan 8.360 nan 0.000 0.451 236 I N 0.674 120.970 120.570 -0.456 0.000 2.286 236 I HA -0.191 3.981 4.170 0.002 0.000 0.245 236 I C 2.650 178.716 176.117 -0.086 0.000 1.104 236 I CA 0.873 61.987 61.300 -0.310 0.000 1.397 236 I CB -1.275 36.814 38.000 0.149 0.000 1.072 236 I HN 0.172 nan 8.210 nan 0.000 0.417 237 R N 1.757 122.279 120.500 0.037 0.000 2.105 237 R HA -0.202 4.139 4.340 0.002 0.000 0.239 237 R C 2.144 178.454 176.300 0.016 0.000 1.135 237 R CA 1.584 57.734 56.100 0.083 0.000 0.967 237 R CB -0.007 30.354 30.300 0.101 0.000 0.861 237 R HN 0.290 nan 8.270 nan 0.000 0.442 238 K N -0.373 119.978 120.400 -0.082 0.000 2.097 238 K HA -0.020 4.301 4.320 0.002 0.000 0.205 238 K C 0.422 177.078 176.600 0.093 0.000 1.050 238 K CA 0.510 56.780 56.287 -0.030 0.000 0.938 238 K CB -0.117 32.339 32.500 -0.073 0.000 0.718 238 K HN 0.067 nan 8.250 nan 0.000 0.442 239 F N 2.839 122.831 119.950 0.070 0.000 2.635 239 F HA -0.116 4.412 4.527 0.002 0.000 0.379 239 F C 1.091 176.919 175.800 0.045 0.000 1.094 239 F CA -0.362 57.674 58.000 0.060 0.000 1.300 239 F CB 0.319 39.366 39.000 0.079 0.000 1.035 239 F HN 0.073 nan 8.300 nan 0.000 0.581 240 E N 2.259 122.598 120.200 0.231 0.000 2.373 240 E HA 0.036 4.387 4.350 0.002 0.000 0.263 240 E C 1.115 177.770 176.600 0.093 0.000 1.073 240 E CA -0.196 56.274 56.400 0.118 0.000 0.894 240 E CB 1.040 30.781 29.700 0.068 0.000 1.008 240 E HN 0.403 nan 8.360 nan 0.000 0.420 241 V N 1.985 121.930 119.914 0.052 0.000 2.380 241 V HA -0.293 3.828 4.120 0.002 0.000 0.251 241 V C 1.508 177.601 176.094 -0.002 0.000 1.063 241 V CA 2.000 64.313 62.300 0.022 0.000 1.055 241 V CB -0.466 31.351 31.823 -0.010 0.000 0.657 241 V HN 0.534 nan 8.190 nan 0.000 0.455 242 D N 0.323 120.718 120.400 -0.009 0.000 2.116 242 D HA -0.178 4.463 4.640 0.002 0.000 0.193 242 D C 1.946 178.216 176.300 -0.051 0.000 0.998 242 D CA 1.633 55.615 54.000 -0.030 0.000 0.836 242 D CB -0.451 40.334 40.800 -0.025 0.000 0.951 242 D HN 0.445 nan 8.370 nan 0.000 0.449 243 D N 0.184 120.551 120.400 -0.055 0.000 2.149 243 D HA -0.137 4.504 4.640 0.002 0.000 0.198 243 D C 2.122 178.332 176.300 -0.150 0.000 0.990 243 D CA 0.479 54.392 54.000 -0.145 0.000 0.839 243 D CB -0.115 40.550 40.800 -0.225 0.000 0.948 243 D HN 0.230 nan 8.370 nan 0.000 0.460 244 I N 0.704 121.249 120.570 -0.041 0.000 2.252 244 I HA -0.152 4.019 4.170 0.002 0.000 0.245 244 I C 2.197 178.292 176.117 -0.036 0.000 1.102 244 I CA 0.808 62.116 61.300 0.013 0.000 1.385 244 I CB -0.735 37.324 38.000 0.098 0.000 1.064 244 I HN 0.024 nan 8.210 nan 0.000 0.414 245 M N 0.135 119.702 119.600 -0.055 0.000 2.254 245 M HA -0.113 4.369 4.480 0.002 0.000 0.265 245 M C 2.084 178.316 176.300 -0.113 0.000 1.066 245 M CA 1.158 56.407 55.300 -0.085 0.000 1.123 245 M CB -1.242 31.314 32.600 -0.072 0.000 1.388 245 M HN 0.270 nan 8.290 nan 0.000 0.425 246 E N 0.416 120.553 120.200 -0.105 0.000 2.085 246 E HA -0.165 4.186 4.350 0.002 0.000 0.194 246 E C 2.168 178.689 176.600 -0.131 0.000 0.994 246 E CA 1.071 57.402 56.400 -0.114 0.000 0.801 246 E CB -0.155 29.476 29.700 -0.116 0.000 0.743 246 E HN 0.402 nan 8.360 nan 0.000 0.453 247 L N 0.161 121.304 121.223 -0.133 0.000 2.056 247 L HA -0.174 4.167 4.340 0.002 0.000 0.207 247 L C 2.420 179.195 176.870 -0.157 0.000 1.078 247 L CA 0.592 55.360 54.840 -0.119 0.000 0.749 247 L CB -0.235 41.776 42.059 -0.080 0.000 0.901 247 L HN 0.057 nan 8.230 nan 0.000 0.433 248 V N 0.051 119.837 119.914 -0.213 0.000 2.287 248 V HA -0.360 3.761 4.120 0.002 0.000 0.248 248 V C 2.715 178.495 176.094 -0.523 0.000 1.053 248 V CA 1.988 64.001 62.300 -0.478 0.000 1.027 248 V CB -0.905 30.660 31.823 -0.431 0.000 0.646 248 V HN 0.519 nan 8.190 nan 0.000 0.447 249 A N -1.019 121.623 122.820 -0.298 0.000 1.902 249 A HA -0.301 4.020 4.320 0.002 0.000 0.217 249 A C 2.257 179.743 177.584 -0.164 0.000 1.181 249 A CA 2.056 53.966 52.037 -0.211 0.000 0.623 249 A CB -0.571 18.346 19.000 -0.138 0.000 0.818 249 A HN 0.611 nan 8.150 nan 0.000 0.443 250 Q N -0.466 119.249 119.800 -0.143 0.000 2.096 250 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 250 Q C 2.193 178.140 176.000 -0.088 0.000 0.982 250 Q CA 1.753 57.497 55.803 -0.099 0.000 0.850 250 Q CB -0.359 28.328 28.738 -0.086 0.000 0.901 250 Q HN 0.604 nan 8.270 nan 0.000 0.422 251 A N 0.951 123.700 122.820 -0.119 0.000 1.877 251 A HA -0.228 4.093 4.320 0.002 0.000 0.216 251 A C 1.840 179.438 177.584 0.023 0.000 1.186 251 A CA 1.674 53.690 52.037 -0.035 0.000 0.620 251 A CB -0.615 18.392 19.000 0.013 0.000 0.822 251 A HN 0.524 nan 8.150 nan 0.000 0.443 252 E N -0.415 119.746 120.200 -0.065 0.000 2.118 252 E HA -0.161 4.191 4.350 0.002 0.000 0.195 252 E C 2.287 178.899 176.600 0.021 0.000 0.992 252 E CA 0.993 57.416 56.400 0.040 0.000 0.804 252 E CB -0.265 29.406 29.700 -0.048 0.000 0.741 252 E HN 0.629 nan 8.360 nan 0.000 0.458 253 A N 0.883 123.690 122.820 -0.022 0.000 1.969 253 A HA -0.103 4.218 4.320 0.002 0.000 0.218 253 A C 2.140 179.719 177.584 -0.009 0.000 1.169 253 A CA 0.867 52.894 52.037 -0.017 0.000 0.635 253 A CB -0.365 18.616 19.000 -0.033 0.000 0.810 253 A HN 0.117 nan 8.150 nan 0.000 0.445 254 L N -1.404 119.811 121.223 -0.013 0.000 2.209 254 L HA 0.258 4.600 4.340 0.002 0.000 0.207 254 L C 1.327 178.192 176.870 -0.008 0.000 1.094 254 L CA 0.545 55.373 54.840 -0.020 0.000 0.790 254 L CB -0.700 41.332 42.059 -0.044 0.000 0.932 254 L HN 0.616 nan 8.230 nan 0.000 0.447 255 G N 0.112 108.925 108.800 0.022 0.000 2.699 255 G HA2 -0.189 3.773 3.960 0.002 0.000 0.686 255 G HA3 -0.189 3.773 3.960 0.002 0.000 0.686 255 G C -0.565 174.355 174.900 0.033 0.000 1.301 255 G CA -0.928 44.199 45.100 0.044 0.000 0.816 255 G HN 0.011 nan 8.290 nan 0.000 0.595 256 L N 1.943 123.201 121.223 0.058 0.000 2.483 256 L HA 0.157 4.498 4.340 0.002 0.000 0.275 256 L C 1.577 178.471 176.870 0.039 0.000 1.220 256 L CA -0.711 54.161 54.840 0.055 0.000 0.833 256 L CB 0.273 42.367 42.059 0.059 0.000 1.102 256 L HN 0.590 nan 8.230 nan 0.000 0.490 257 H N 1.772 120.886 119.070 0.075 0.000 2.929 257 H HA -0.039 4.518 4.556 0.002 0.000 0.358 257 H C 0.045 175.406 175.328 0.055 0.000 1.111 257 H CA 0.261 56.348 56.048 0.064 0.000 1.409 257 H CB 0.485 30.291 29.762 0.073 0.000 1.373 257 H HN 0.531 nan 8.280 nan 0.000 0.610 258 E N 0.597 120.919 120.200 0.204 0.000 2.414 258 E HA 0.201 4.552 4.350 0.002 0.000 0.263 258 E C -0.507 176.163 176.600 0.116 0.000 1.000 258 E CA -0.564 55.911 56.400 0.125 0.000 0.914 258 E CB 0.524 30.284 29.700 0.101 0.000 0.948 258 E HN 0.620 nan 8.360 nan 0.000 0.444 259 A N 5.358 128.228 122.820 0.084 0.000 2.477 259 A HA 0.077 4.398 4.320 0.002 0.000 0.246 259 A C 0.076 177.704 177.584 0.073 0.000 1.078 259 A CA -0.203 51.874 52.037 0.068 0.000 0.770 259 A CB 0.389 19.405 19.000 0.027 0.000 1.011 259 A HN 0.534 nan 8.150 nan 0.000 0.494 260 K N 1.553 121.998 120.400 0.074 0.000 2.319 260 K HA 0.024 4.346 4.320 0.002 0.000 0.265 260 K C 0.773 177.443 176.600 0.117 0.000 1.000 260 K CA -0.092 56.254 56.287 0.098 0.000 0.943 260 K CB 0.190 32.744 32.500 0.090 0.000 0.950 260 K HN 0.713 nan 8.250 nan 0.000 0.485 261 F N 4.246 124.206 119.950 0.016 0.000 2.120 261 F HA -0.149 4.378 4.527 0.000 0.000 0.300 261 F C -0.918 174.887 175.800 0.008 0.000 1.095 261 F CA 1.476 59.483 58.000 0.011 0.000 1.249 261 F CB -0.776 38.230 39.000 0.011 0.000 0.995 261 F HN 0.505 nan 8.300 nan 0.000 0.480 262 P HA -0.095 nan 4.420 nan 0.000 0.223 262 P C 1.950 179.161 177.300 -0.147 0.000 1.151 262 P CA 1.227 64.260 63.100 -0.110 0.000 0.787 262 P CB 0.000 31.720 31.700 0.032 0.000 0.788 263 V N 0.421 120.280 119.914 -0.091 0.000 2.323 263 V HA -0.227 3.894 4.120 0.002 0.000 0.244 263 V C 2.296 178.304 176.094 -0.144 0.000 1.041 263 V CA 1.716 63.960 62.300 -0.094 0.000 1.025 263 V CB -0.981 30.823 31.823 -0.033 0.000 0.656 263 V HN 0.112 nan 8.190 nan 0.000 0.451 264 K N 0.239 120.544 120.400 -0.158 0.000 2.044 264 K HA -0.295 4.027 4.320 0.002 0.000 0.210 264 K C 2.296 178.744 176.600 -0.253 0.000 1.049 264 K CA 2.040 58.220 56.287 -0.179 0.000 0.927 264 K CB -0.298 32.108 32.500 -0.156 0.000 0.713 264 K HN 0.323 nan 8.250 nan 0.000 0.443 265 K N 0.728 120.875 120.400 -0.421 0.000 2.103 265 K HA -0.086 4.235 4.320 0.002 0.000 0.207 265 K C 0.391 176.858 176.600 -0.222 0.000 1.048 265 K CA 0.875 56.927 56.287 -0.393 0.000 0.930 265 K CB -0.022 32.144 32.500 -0.558 0.000 0.716 265 K HN 0.146 nan 8.250 nan 0.000 0.444 266 A N 0.912 123.618 122.820 -0.189 0.000 2.401 266 A HA 0.275 4.596 4.320 0.002 0.000 0.259 266 A C -0.095 177.415 177.584 -0.123 0.000 1.103 266 A CA -0.326 51.627 52.037 -0.139 0.000 0.789 266 A CB 0.779 19.702 19.000 -0.129 0.000 1.035 266 A HN 0.289 nan 8.150 nan 0.000 0.491 267 S N 0.000 115.639 115.700 -0.102 0.000 2.498 267 S HA 0.000 4.471 4.470 0.002 0.000 0.327 267 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 267 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517