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 3aae_1_F DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEKSSG RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LRSIDAIPDN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.001 0.000 2.045 3 D CA 0.000 54.000 54.000 0.001 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 Q N 1.006 120.807 119.800 0.001 0.000 2.325 4 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 4 Q C 1.812 177.812 176.000 -0.000 0.000 0.988 4 Q CA 1.522 57.326 55.803 0.001 0.000 0.887 4 Q CB 0.122 28.860 28.738 0.000 0.000 0.915 4 Q HN 0.473 nan 8.270 nan 0.000 0.440 5 Q N 0.033 119.832 119.800 -0.001 0.000 2.002 5 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 5 Q C 2.289 178.288 176.000 -0.002 0.000 0.988 5 Q CA 1.469 57.271 55.803 -0.002 0.000 0.843 5 Q CB -0.295 28.441 28.738 -0.004 0.000 0.908 5 Q HN 0.373 nan 8.270 nan 0.000 0.420 6 L N 1.621 122.843 121.223 -0.001 0.000 2.013 6 L HA -0.229 4.111 4.340 0.000 0.000 0.212 6 L C 1.599 178.470 176.870 0.001 0.000 1.073 6 L CA 2.041 56.880 54.840 -0.001 0.000 0.753 6 L CB -0.549 41.511 42.059 0.000 0.000 0.890 6 L HN 0.103 nan 8.230 nan 0.000 0.432 7 D N -1.129 119.272 120.400 0.002 0.000 2.158 7 D HA -0.216 4.424 4.640 0.000 0.000 0.197 7 D C 2.297 178.598 176.300 0.002 0.000 0.995 7 D CA 1.593 55.595 54.000 0.003 0.000 0.846 7 D CB -0.429 40.373 40.800 0.003 0.000 0.941 7 D HN 0.477 nan 8.370 nan 0.000 0.456 8 C N 0.303 119.603 119.300 0.000 0.000 2.462 8 C HA -0.012 4.448 4.460 0.000 0.000 0.278 8 C C 2.863 177.853 174.990 -0.000 0.000 1.253 8 C CA 0.814 59.832 59.018 -0.000 0.000 1.713 8 C CB -1.068 26.672 27.740 -0.001 0.000 2.049 8 C HN 0.398 nan 8.230 nan 0.000 0.477 9 A N 0.393 123.212 122.820 -0.001 0.000 1.892 9 A HA -0.172 4.148 4.320 0.000 0.000 0.218 9 A C 2.090 179.674 177.584 0.001 0.000 1.188 9 A CA 1.755 53.792 52.037 -0.001 0.000 0.631 9 A CB -0.728 18.270 19.000 -0.003 0.000 0.822 9 A HN 0.632 nan 8.150 nan 0.000 0.447 10 L N -0.654 120.570 121.223 0.002 0.000 2.093 10 L HA -0.175 4.165 4.340 0.000 0.000 0.208 10 L C 2.462 179.334 176.870 0.003 0.000 1.085 10 L CA 1.623 56.466 54.840 0.004 0.000 0.755 10 L CB -0.574 41.489 42.059 0.006 0.000 0.904 10 L HN 0.499 nan 8.230 nan 0.000 0.435 11 D N 0.369 120.770 120.400 0.002 0.000 2.178 11 D HA -0.187 4.453 4.640 0.000 0.000 0.202 11 D C 2.187 178.487 176.300 -0.000 0.000 0.974 11 D CA 0.972 54.972 54.000 0.000 0.000 0.841 11 D CB 0.331 41.131 40.800 -0.000 0.000 0.953 11 D HN 0.181 nan 8.370 nan 0.000 0.478 12 L N 0.601 121.824 121.223 0.001 0.000 2.044 12 L HA -0.099 4.241 4.340 0.000 0.000 0.205 12 L C 2.296 179.168 176.870 0.004 0.000 1.075 12 L CA 1.182 56.023 54.840 0.001 0.000 0.747 12 L CB -0.558 41.502 42.059 0.001 0.000 0.903 12 L HN -0.045 nan 8.230 nan 0.000 0.435 13 M N -0.676 118.927 119.600 0.006 0.000 2.267 13 M HA -0.166 4.314 4.480 0.000 0.000 0.263 13 M C 2.063 178.369 176.300 0.011 0.000 1.063 13 M CA 1.388 56.695 55.300 0.011 0.000 1.090 13 M CB -1.128 31.480 32.600 0.013 0.000 1.392 13 M HN 0.244 nan 8.290 nan 0.000 0.422 14 R N -0.869 119.633 120.500 0.004 0.000 2.320 14 R HA 0.071 4.411 4.340 0.000 0.000 0.211 14 R C 1.604 177.900 176.300 -0.007 0.000 0.931 14 R CA 0.225 56.324 56.100 -0.003 0.000 1.071 14 R CB 0.326 30.622 30.300 -0.007 0.000 1.025 14 R HN 0.381 nan 8.270 nan 0.000 0.495 15 R N -0.869 119.629 120.500 -0.002 0.000 2.350 15 R HA 0.227 4.567 4.340 0.000 0.000 0.199 15 R C 0.132 176.432 176.300 0.000 0.000 0.876 15 R CA -0.190 55.908 56.100 -0.005 0.000 1.062 15 R CB 0.408 30.705 30.300 -0.005 0.000 1.263 15 R HN 0.008 nan 8.270 nan 0.000 0.641 16 L N 3.939 125.166 121.223 0.006 0.000 2.453 16 L HA 0.167 4.507 4.340 0.000 0.000 0.272 16 L C -2.095 174.789 176.870 0.022 0.000 1.182 16 L CA -1.802 53.045 54.840 0.012 0.000 0.858 16 L CB 0.081 42.148 42.059 0.013 0.000 1.120 16 L HN -0.207 nan 8.230 nan 0.000 0.474 17 P HA 0.015 nan 4.420 nan 0.000 0.262 17 P C -1.930 175.417 177.300 0.078 0.000 1.199 17 P CA -0.933 62.192 63.100 0.041 0.000 0.763 17 P CB 0.102 31.822 31.700 0.034 0.000 0.790 18 P HA -0.167 nan 4.420 nan 0.000 0.225 18 P C 1.065 178.551 177.300 0.310 0.000 1.148 18 P CA 1.216 64.454 63.100 0.231 0.000 0.779 18 P CB 0.198 32.038 31.700 0.234 0.000 0.780 19 Q N -0.086 119.847 119.800 0.222 0.000 2.226 19 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 19 Q C 1.179 177.176 176.000 -0.006 0.000 0.975 19 Q CA 1.403 57.270 55.803 0.105 0.000 0.866 19 Q CB -0.599 28.192 28.738 0.088 0.000 0.915 19 Q HN 0.379 nan 8.270 nan 0.000 0.440 20 Q N -0.826 118.987 119.800 0.022 0.000 2.241 20 Q HA 0.284 4.624 4.340 0.000 0.000 0.296 20 Q C 0.602 176.606 176.000 0.006 0.000 0.889 20 Q CA -0.094 55.705 55.803 -0.006 0.000 1.089 20 Q CB 0.384 29.121 28.738 -0.001 0.000 1.195 20 Q HN 0.293 nan 8.270 nan 0.000 0.451 21 I N 0.310 120.894 120.570 0.023 0.000 2.127 21 I HA -0.354 3.816 4.170 0.000 0.000 0.241 21 I C 2.338 178.459 176.117 0.007 0.000 1.075 21 I CA 1.635 62.959 61.300 0.041 0.000 1.334 21 I CB 0.044 38.101 38.000 0.096 0.000 1.040 21 I HN 0.512 nan 8.210 nan 0.000 0.405 22 E N 1.135 121.322 120.200 -0.022 0.000 2.077 22 E HA -0.290 4.060 4.350 0.000 0.000 0.193 22 E C 2.248 178.836 176.600 -0.020 0.000 0.989 22 E CA 1.372 57.756 56.400 -0.026 0.000 0.800 22 E CB 0.004 29.673 29.700 -0.051 0.000 0.746 22 E HN 0.275 nan 8.360 nan 0.000 0.452 23 K N -0.101 120.286 120.400 -0.023 0.000 2.228 23 K HA -0.077 4.243 4.320 0.000 0.000 0.202 23 K C 1.669 178.263 176.600 -0.010 0.000 1.051 23 K CA 0.777 57.053 56.287 -0.018 0.000 0.960 23 K CB 0.108 32.596 32.500 -0.021 0.000 0.743 23 K HN 0.083 nan 8.250 nan 0.000 0.458 24 N N 1.305 120.002 118.700 -0.005 0.000 2.171 24 N HA -0.141 4.599 4.740 0.000 0.000 0.184 24 N C 1.663 177.172 175.510 -0.001 0.000 1.021 24 N CA 0.607 53.657 53.050 -0.000 0.000 0.854 24 N CB -0.242 38.250 38.487 0.007 0.000 0.994 24 N HN 0.099 nan 8.380 nan 0.000 0.426 25 L N 0.780 122.003 121.223 -0.000 0.000 2.046 25 L HA -0.041 4.299 4.340 0.000 0.000 0.208 25 L C 2.293 179.158 176.870 -0.008 0.000 1.077 25 L CA 1.469 56.307 54.840 -0.003 0.000 0.747 25 L CB -1.150 40.908 42.059 -0.002 0.000 0.896 25 L HN 0.037 nan 8.230 nan 0.000 0.432 26 S N -0.667 115.028 115.700 -0.009 0.000 2.372 26 S HA -0.247 4.223 4.470 0.000 0.000 0.227 26 S C 1.677 176.271 174.600 -0.010 0.000 1.044 26 S CA 1.877 60.071 58.200 -0.010 0.000 1.050 26 S CB -0.396 62.797 63.200 -0.011 0.000 0.901 26 S HN 0.619 nan 8.310 nan 0.000 0.447 27 D N 0.674 121.069 120.400 -0.008 0.000 2.084 27 D HA -0.042 4.598 4.640 0.000 0.000 0.196 27 D C 1.895 178.191 176.300 -0.008 0.000 0.985 27 D CA 0.733 54.728 54.000 -0.008 0.000 0.826 27 D CB -0.677 40.119 40.800 -0.006 0.000 0.978 27 D HN 0.296 nan 8.370 nan 0.000 0.456 28 L N 0.796 122.015 121.223 -0.006 0.000 2.081 28 L HA -0.152 4.188 4.340 0.000 0.000 0.212 28 L C 2.063 178.927 176.870 -0.009 0.000 1.080 28 L CA 1.348 56.184 54.840 -0.007 0.000 0.754 28 L CB -0.479 41.577 42.059 -0.005 0.000 0.893 28 L HN 0.042 nan 8.230 nan 0.000 0.433 29 I N -0.781 119.782 120.570 -0.012 0.000 2.142 29 I HA -0.290 3.880 4.170 0.000 0.000 0.240 29 I C 2.084 178.193 176.117 -0.014 0.000 1.078 29 I CA 1.430 62.721 61.300 -0.015 0.000 1.343 29 I CB -0.467 37.522 38.000 -0.019 0.000 1.046 29 I HN 0.243 nan 8.210 nan 0.000 0.405 30 D N 0.528 120.920 120.400 -0.013 0.000 2.133 30 D HA -0.215 4.425 4.640 0.000 0.000 0.195 30 D C 1.972 178.265 176.300 -0.010 0.000 0.997 30 D CA 1.248 55.241 54.000 -0.012 0.000 0.840 30 D CB -0.309 40.485 40.800 -0.011 0.000 0.947 30 D HN 0.168 nan 8.370 nan 0.000 0.452 31 L N -0.116 121.101 121.223 -0.009 0.000 2.093 31 L HA -0.066 4.274 4.340 0.000 0.000 0.208 31 L C 0.727 177.592 176.870 -0.009 0.000 1.085 31 L CA 1.215 56.050 54.840 -0.008 0.000 0.755 31 L CB 0.342 42.397 42.059 -0.007 0.000 0.904 31 L HN -0.164 nan 8.230 nan 0.000 0.435 32 V N 0.114 120.022 119.914 -0.010 0.000 2.464 32 V HA 0.252 4.372 4.120 0.000 0.000 0.255 32 V C -1.759 174.327 176.094 -0.013 0.000 0.946 32 V CA -0.709 61.584 62.300 -0.010 0.000 0.988 32 V CB 0.578 32.395 31.823 -0.009 0.000 1.210 32 V HN 0.099 nan 8.190 nan 0.000 0.523 33 P HA -0.160 nan 4.420 nan 0.000 0.219 33 P C 1.913 179.201 177.300 -0.019 0.000 1.146 33 P CA 1.770 64.860 63.100 -0.017 0.000 0.808 33 P CB 0.212 31.901 31.700 -0.017 0.000 0.779 34 S N -0.598 115.092 115.700 -0.017 0.000 2.382 34 S HA -0.130 4.340 4.470 0.000 0.000 0.228 34 S C 1.818 176.407 174.600 -0.019 0.000 1.027 34 S CA 1.048 59.237 58.200 -0.017 0.000 0.991 34 S CB -1.617 61.574 63.200 -0.014 0.000 0.823 34 S HN 0.127 nan 8.310 nan 0.000 0.469 35 L N 0.997 122.209 121.223 -0.017 0.000 2.551 35 L HA 0.014 4.354 4.340 0.000 0.000 0.228 35 L C 2.766 179.622 176.870 -0.025 0.000 1.153 35 L CA 0.235 55.064 54.840 -0.018 0.000 0.851 35 L CB -0.774 41.276 42.059 -0.014 0.000 0.959 35 L HN 0.596 nan 8.230 nan 0.000 0.451 36 C N 1.256 120.539 119.300 -0.028 0.000 2.458 36 C HA -0.304 4.156 4.460 0.000 0.000 0.284 36 C C 2.854 177.816 174.990 -0.046 0.000 1.191 36 C CA 2.069 61.065 59.018 -0.035 0.000 1.781 36 C CB -0.715 27.003 27.740 -0.037 0.000 1.996 36 C HN 0.783 nan 8.230 nan 0.000 0.431 37 E N 0.301 120.470 120.200 -0.051 0.000 2.136 37 E HA -0.342 4.008 4.350 0.000 0.000 0.208 37 E C 1.605 178.165 176.600 -0.066 0.000 1.035 37 E CA 2.658 59.019 56.400 -0.065 0.000 0.838 37 E CB -0.539 29.126 29.700 -0.058 0.000 0.748 37 E HN 0.713 nan 8.360 nan 0.000 0.459 38 D N 0.043 120.416 120.400 -0.045 0.000 2.097 38 D HA -0.102 4.538 4.640 0.000 0.000 0.197 38 D C 2.152 178.429 176.300 -0.038 0.000 0.984 38 D CA 1.152 55.130 54.000 -0.036 0.000 0.826 38 D CB -0.255 40.533 40.800 -0.020 0.000 0.973 38 D HN 0.266 nan 8.370 nan 0.000 0.460 39 L N 0.353 121.555 121.223 -0.035 0.000 1.989 39 L HA -0.165 4.175 4.340 0.000 0.000 0.211 39 L C 2.604 179.446 176.870 -0.046 0.000 1.071 39 L CA 0.748 55.570 54.840 -0.031 0.000 0.749 39 L CB -0.479 41.566 42.059 -0.024 0.000 0.890 39 L HN 0.080 nan 8.230 nan 0.000 0.431 40 L N -0.192 120.993 121.223 -0.063 0.000 2.197 40 L HA -0.251 4.089 4.340 0.000 0.000 0.215 40 L C 2.689 179.474 176.870 -0.142 0.000 1.095 40 L CA 1.723 56.510 54.840 -0.089 0.000 0.764 40 L CB -0.541 41.459 42.059 -0.100 0.000 0.897 40 L HN 0.470 nan 8.230 nan 0.000 0.436 41 S N -2.305 113.305 115.700 -0.150 0.000 2.486 41 S HA -0.025 4.445 4.470 0.000 0.000 0.220 41 S C 1.708 176.250 174.600 -0.097 0.000 1.011 41 S CA 0.386 58.455 58.200 -0.219 0.000 0.921 41 S CB 0.192 63.269 63.200 -0.204 0.000 0.785 41 S HN 0.443 nan 8.310 nan 0.000 0.517 42 S N 0.091 115.767 115.700 -0.039 0.000 2.559 42 S HA 0.404 4.874 4.470 0.000 0.000 0.226 42 S C 0.044 174.653 174.600 0.015 0.000 1.000 42 S CA -0.377 57.830 58.200 0.012 0.000 0.948 42 S CB 0.248 63.458 63.200 0.017 0.000 0.870 42 S HN 0.232 nan 8.310 nan 0.000 0.497 43 V N 3.361 123.274 119.914 -0.001 0.000 2.347 43 V HA 0.397 4.517 4.120 0.000 0.000 0.280 43 V C -0.680 175.425 176.094 0.019 0.000 1.021 43 V CA -0.908 61.398 62.300 0.010 0.000 0.847 43 V CB 1.260 33.086 31.823 0.005 0.000 0.990 43 V HN 0.293 nan 8.190 nan 0.000 0.444 44 D N 4.182 124.603 120.400 0.036 0.000 2.350 44 D HA 0.358 4.998 4.640 0.000 0.000 0.249 44 D C -0.106 176.233 176.300 0.066 0.000 1.119 44 D CA 0.182 54.213 54.000 0.051 0.000 0.886 44 D CB 1.422 42.252 40.800 0.049 0.000 1.195 44 D HN 0.560 nan 8.370 nan 0.000 0.437 45 Q N 1.360 121.201 119.800 0.068 0.000 2.394 45 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 45 Q C -2.442 173.611 176.000 0.089 0.000 1.089 45 Q CA -1.953 53.893 55.803 0.071 0.000 0.812 45 Q CB 2.319 31.076 28.738 0.032 0.000 1.353 45 Q HN 0.081 nan 8.270 nan 0.000 0.438 46 P HA -0.083 nan 4.420 nan 0.000 0.260 46 P C -0.877 176.437 177.300 0.023 0.000 1.172 46 P CA 0.575 63.719 63.100 0.073 0.000 0.760 46 P CB 0.314 31.932 31.700 -0.137 0.000 0.773 47 L N 3.718 124.973 121.223 0.052 0.000 2.380 47 L HA 0.193 4.533 4.340 0.000 0.000 0.273 47 L C 1.069 177.925 176.870 -0.024 0.000 1.138 47 L CA 0.010 54.864 54.840 0.024 0.000 0.832 47 L CB 0.114 42.205 42.059 0.053 0.000 1.124 47 L HN 0.271 nan 8.230 nan 0.000 0.454 48 K N 3.378 123.735 120.400 -0.071 0.000 2.098 48 K HA 0.591 4.911 4.320 0.000 0.000 0.258 48 K C -0.764 175.750 176.600 -0.143 0.000 0.973 48 K CA -0.570 55.647 56.287 -0.116 0.000 0.898 48 K CB 1.813 34.216 32.500 -0.163 0.000 1.057 48 K HN 0.398 nan 8.250 nan 0.000 0.447 49 I N 2.175 122.663 120.570 -0.137 0.000 2.336 49 I HA 0.305 4.475 4.170 0.000 0.000 0.292 49 I C -0.141 175.828 176.117 -0.247 0.000 0.991 49 I CA -0.330 60.877 61.300 -0.156 0.000 1.227 49 I CB 1.650 39.604 38.000 -0.075 0.000 1.366 49 I HN 0.645 nan 8.210 nan 0.000 0.466 50 A N 5.878 128.432 122.820 -0.443 0.000 2.313 50 A HA 0.896 5.216 4.320 0.000 0.000 0.323 50 A C -0.620 176.705 177.584 -0.430 0.000 1.133 50 A CA -0.655 51.066 52.037 -0.527 0.000 0.847 50 A CB 1.432 19.949 19.000 -0.806 0.000 1.308 50 A HN 0.634 nan 8.150 nan 0.000 0.475 51 R N 0.855 121.261 120.500 -0.157 0.000 2.409 51 R HA 0.359 4.699 4.340 0.000 0.000 0.313 51 R C -1.509 174.973 176.300 0.303 0.000 0.953 51 R CA -0.452 55.700 56.100 0.087 0.000 0.849 51 R CB 0.937 31.266 30.300 0.048 0.000 1.171 51 R HN 0.684 nan 8.270 nan 0.000 0.458 52 D N 3.734 124.433 120.400 0.498 0.000 2.359 52 D HA 0.065 4.705 4.640 0.000 0.000 0.250 52 D C 0.061 176.482 176.300 0.202 0.000 1.264 52 D CA 0.212 54.451 54.000 0.398 0.000 0.911 52 D CB 0.886 41.897 40.800 0.352 0.000 1.056 52 D HN 0.590 nan 8.370 nan 0.000 0.499 53 K N 2.124 122.617 120.400 0.155 0.000 2.211 53 K HA -0.066 4.254 4.320 0.000 0.000 0.203 53 K C 1.778 178.420 176.600 0.069 0.000 1.050 53 K CA 0.696 57.040 56.287 0.094 0.000 0.945 53 K CB 0.313 32.862 32.500 0.081 0.000 0.732 53 K HN 0.318 nan 8.250 nan 0.000 0.451 54 V N 0.872 120.831 119.914 0.076 0.000 2.244 54 V HA -0.195 3.925 4.120 0.000 0.000 0.244 54 V C 2.195 178.312 176.094 0.038 0.000 1.042 54 V CA 1.953 64.286 62.300 0.055 0.000 1.006 54 V CB -0.607 31.251 31.823 0.058 0.000 0.641 54 V HN 0.252 nan 8.190 nan 0.000 0.446 55 V N -1.363 118.575 119.914 0.040 0.000 3.649 55 V HA 0.548 4.668 4.120 0.000 0.000 0.275 55 V C 1.421 177.486 176.094 -0.049 0.000 1.281 55 V CA 0.576 62.871 62.300 -0.007 0.000 1.143 55 V CB -0.587 31.227 31.823 -0.015 0.000 0.892 55 V HN 0.963 nan 8.190 nan 0.000 0.441 56 G N 0.649 109.443 108.800 -0.009 0.000 2.246 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 56 G C -0.068 174.799 174.900 -0.055 0.000 1.055 56 G CA 0.684 45.774 45.100 -0.017 0.000 0.851 56 G HN 0.692 nan 8.290 nan 0.000 0.500 57 K N -0.125 120.242 120.400 -0.055 0.000 2.375 57 K HA 0.436 4.756 4.320 0.000 0.000 0.249 57 K C -0.828 175.865 176.600 0.155 0.000 0.942 57 K CA -1.157 55.062 56.287 -0.114 0.000 0.806 57 K CB 1.588 33.730 32.500 -0.596 0.000 1.227 57 K HN 0.052 nan 8.250 nan 0.000 0.430 58 D N 1.625 122.132 120.400 0.179 0.000 2.339 58 D HA 0.175 4.815 4.640 0.000 0.000 0.245 58 D C -0.617 176.011 176.300 0.547 0.000 1.115 58 D CA 0.434 54.592 54.000 0.263 0.000 0.917 58 D CB 0.611 41.490 40.800 0.132 0.000 1.192 58 D HN 0.359 nan 8.370 nan 0.000 0.428 59 Y N -1.545 118.910 120.300 0.259 0.000 2.588 59 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 59 Y C -1.204 174.773 175.900 0.127 0.000 1.065 59 Y CA -1.315 56.919 58.100 0.224 0.000 1.038 59 Y CB 0.890 39.466 38.460 0.195 0.000 1.297 59 Y HN 0.108 nan 8.280 nan 0.000 0.467 60 L N 3.252 124.607 121.223 0.219 0.000 2.360 60 L HA 0.549 4.889 4.340 0.000 0.000 0.271 60 L C -0.665 176.293 176.870 0.147 0.000 1.057 60 L CA -0.983 53.918 54.840 0.102 0.000 0.803 60 L CB 1.494 43.621 42.059 0.113 0.000 1.207 60 L HN 0.594 nan 8.230 nan 0.000 0.445 61 L N 2.499 123.707 121.223 -0.026 0.000 2.333 61 L HA 0.619 4.959 4.340 0.000 0.000 0.280 61 L C -0.338 176.544 176.870 0.019 0.000 1.004 61 L CA -0.575 54.194 54.840 -0.120 0.000 0.820 61 L CB 1.551 43.250 42.059 -0.600 0.000 1.247 61 L HN 0.803 nan 8.230 nan 0.000 0.416 62 C N -0.856 118.532 119.300 0.147 0.000 3.321 62 C HA 0.450 4.910 4.460 0.000 0.000 0.363 62 C C 1.257 176.323 174.990 0.127 0.000 1.705 62 C CA -0.587 58.518 59.018 0.146 0.000 1.298 62 C CB 1.734 29.598 27.740 0.207 0.000 2.086 62 C HN 0.833 nan 8.230 nan 0.000 0.438 63 D N -0.953 119.407 120.400 -0.065 0.000 2.218 63 D HA -0.048 4.592 4.640 0.000 0.000 0.204 63 D C 1.324 177.426 176.300 -0.330 0.000 0.976 63 D CA 1.595 55.446 54.000 -0.248 0.000 0.853 63 D CB -0.216 40.318 40.800 -0.443 0.000 0.939 63 D HN 0.687 nan 8.370 nan 0.000 0.481 64 Y N 0.047 120.269 120.300 -0.129 0.000 2.583 64 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 64 Y C 1.425 177.152 175.900 -0.290 0.000 1.157 64 Y CA 0.650 58.580 58.100 -0.284 0.000 1.315 64 Y CB -0.230 38.083 38.460 -0.244 0.000 1.021 64 Y HN 0.124 nan 8.280 nan 0.000 0.536 65 N N -0.281 118.315 118.700 -0.173 0.000 2.197 65 N HA 0.059 4.799 4.740 0.000 0.000 0.228 65 N C -0.057 175.371 175.510 -0.138 0.000 1.212 65 N CA -0.193 52.643 53.050 -0.357 0.000 0.883 65 N CB 0.184 38.032 38.487 -1.065 0.000 1.107 65 N HN 0.174 nan 8.380 nan 0.000 0.519 66 R N 0.569 120.977 120.500 -0.153 0.000 2.349 66 R HA 0.262 4.602 4.340 0.000 0.000 0.299 66 R C -1.496 174.699 176.300 -0.176 0.000 1.027 66 R CA -0.252 55.629 56.100 -0.364 0.000 0.958 66 R CB 0.755 30.761 30.300 -0.491 0.000 1.047 66 R HN -0.072 nan 8.270 nan 0.000 0.468 67 D N 2.569 122.882 120.400 -0.146 0.000 2.686 67 D HA 0.350 4.990 4.640 0.000 0.000 0.249 67 D C 0.456 176.590 176.300 -0.277 0.000 1.260 67 D CA 0.867 54.729 54.000 -0.230 0.000 0.910 67 D CB 1.667 42.248 40.800 -0.365 0.000 1.323 67 D HN 0.763 nan 8.370 nan 0.000 0.561 68 G N 4.512 113.176 108.800 -0.227 0.000 2.601 68 G HA2 -0.299 3.661 3.960 0.000 0.000 0.306 68 G HA3 -0.299 3.661 3.960 0.000 0.000 0.306 68 G C 0.344 175.127 174.900 -0.194 0.000 1.172 68 G CA 0.470 45.459 45.100 -0.186 0.000 0.966 68 G HN 0.544 nan 8.290 nan 0.000 0.542 69 D N 1.274 121.574 120.400 -0.165 0.000 2.571 69 D HA 0.512 5.152 4.640 0.000 0.000 0.239 69 D C 0.214 176.439 176.300 -0.124 0.000 1.267 69 D CA 0.483 54.401 54.000 -0.137 0.000 0.823 69 D CB 0.762 41.531 40.800 -0.053 0.000 1.056 69 D HN 0.325 nan 8.370 nan 0.000 0.494 70 S N -0.274 115.316 115.700 -0.182 0.000 2.607 70 S HA 0.606 5.076 4.470 0.000 0.000 0.303 70 S C -0.901 173.660 174.600 -0.064 0.000 1.086 70 S CA -0.539 57.663 58.200 0.003 0.000 0.995 70 S CB 1.611 64.875 63.200 0.107 0.000 1.084 70 S HN 0.018 nan 8.310 nan 0.000 0.507 71 Y N 0.539 121.000 120.300 0.269 0.000 2.462 71 Y HA 0.513 5.063 4.550 0.000 0.000 0.346 71 Y C 0.287 176.098 175.900 -0.148 0.000 0.976 71 Y CA -0.870 57.304 58.100 0.124 0.000 1.044 71 Y CB 1.328 39.873 38.460 0.142 0.000 1.230 71 Y HN 0.472 nan 8.280 nan 0.000 0.455 72 R N 1.768 122.013 120.500 -0.425 0.000 2.202 72 R HA 0.351 4.691 4.340 0.000 0.000 0.334 72 R C -0.271 175.754 176.300 -0.457 0.000 1.036 72 R CA -0.261 55.386 56.100 -0.755 0.000 0.878 72 R CB 0.761 30.460 30.300 -1.001 0.000 1.067 72 R HN 0.706 nan 8.270 nan 0.000 0.457 73 S N 5.617 120.948 115.700 -0.615 0.000 2.505 73 S HA 0.191 4.661 4.470 0.000 0.000 0.276 73 S C -1.418 172.922 174.600 -0.433 0.000 1.274 73 S CA -1.447 56.180 58.200 -0.954 0.000 1.053 73 S CB 1.131 63.753 63.200 -0.963 0.000 0.919 73 S HN 0.598 nan 8.310 nan 0.000 0.490 74 P HA 0.025 nan 4.420 nan 0.000 0.233 74 P C 0.526 177.574 177.300 -0.420 0.000 1.167 74 P CA 0.718 63.584 63.100 -0.390 0.000 0.770 74 P CB -0.030 31.258 31.700 -0.687 0.000 0.837 75 W N 1.447 122.689 121.300 -0.095 0.000 2.488 75 W HA -0.038 4.622 4.660 0.000 0.000 0.304 75 W C 2.549 179.033 176.519 -0.058 0.000 1.175 75 W CA 1.184 58.494 57.345 -0.058 0.000 1.365 75 W CB -0.976 28.461 29.460 -0.040 0.000 1.131 75 W HN -0.026 nan 8.180 nan 0.000 0.520 76 S N -0.390 115.381 115.700 0.118 0.000 2.556 76 S HA 0.093 4.563 4.470 0.000 0.000 0.216 76 S C 0.725 175.325 174.600 -0.001 0.000 0.970 76 S CA 0.355 58.590 58.200 0.058 0.000 0.912 76 S CB -0.423 62.806 63.200 0.050 0.000 0.790 76 S HN 0.333 nan 8.310 nan 0.000 0.504 77 N N 1.035 119.702 118.700 -0.055 0.000 2.735 77 N HA -0.171 4.569 4.740 0.000 0.000 0.248 77 N C -0.762 174.702 175.510 -0.076 0.000 1.083 77 N CA 0.947 53.953 53.050 -0.075 0.000 0.703 77 N CB -1.457 37.016 38.487 -0.024 0.000 1.005 77 N HN 0.696 nan 8.380 nan 0.000 0.550 78 K N -0.550 119.784 120.400 -0.109 0.000 2.400 78 K HA 0.457 4.777 4.320 0.000 0.000 0.246 78 K C -0.863 175.669 176.600 -0.114 0.000 0.995 78 K CA -0.624 55.638 56.287 -0.043 0.000 0.840 78 K CB 1.063 33.575 32.500 0.021 0.000 1.293 78 K HN 0.043 nan 8.250 nan 0.000 0.445 79 Y N 0.414 120.716 120.300 0.004 0.000 2.320 79 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 79 Y C -0.370 175.566 175.900 0.061 0.000 1.190 79 Y CA 0.164 58.277 58.100 0.021 0.000 1.215 79 Y CB 1.450 39.908 38.460 -0.004 0.000 1.221 79 Y HN 0.502 nan 8.280 nan 0.000 0.486 80 D N 4.064 124.628 120.400 0.274 0.000 2.863 80 D HA 0.330 4.970 4.640 0.000 0.000 0.245 80 D C -2.831 173.622 176.300 0.255 0.000 1.211 80 D CA -2.024 52.120 54.000 0.239 0.000 0.888 80 D CB 1.855 42.803 40.800 0.247 0.000 1.483 80 D HN 0.050 nan 8.370 nan 0.000 0.533 81 P HA 0.211 nan 4.420 nan 0.000 0.270 81 P C -2.571 174.800 177.300 0.118 0.000 1.223 81 P CA -1.173 62.001 63.100 0.123 0.000 0.785 81 P CB -0.287 31.462 31.700 0.082 0.000 0.923 82 P HA 0.097 nan 4.420 nan 0.000 0.266 82 P C -0.524 176.803 177.300 0.045 0.000 1.193 82 P CA 0.451 63.604 63.100 0.090 0.000 0.770 82 P CB 0.228 31.965 31.700 0.062 0.000 0.836 83 L N 1.959 123.198 121.223 0.027 0.000 2.381 83 L HA 0.319 4.659 4.340 0.000 0.000 0.268 83 L C 1.300 178.126 176.870 -0.074 0.000 0.997 83 L CA -0.597 54.194 54.840 -0.081 0.000 0.818 83 L CB 1.740 43.633 42.059 -0.278 0.000 1.310 83 L HN 0.253 nan 8.230 nan 0.000 0.416 84 E N 1.764 121.914 120.200 -0.084 0.000 2.000 84 E HA -0.170 4.180 4.350 0.000 0.000 0.199 84 E C -0.272 176.285 176.600 -0.071 0.000 1.011 84 E CA 1.832 58.195 56.400 -0.062 0.000 0.836 84 E CB 0.090 29.755 29.700 -0.059 0.000 0.778 84 E HN 0.565 nan 8.360 nan 0.000 0.462 85 D N -0.126 120.211 120.400 -0.105 0.000 2.408 85 D HA 0.384 5.024 4.640 0.000 0.000 0.261 85 D C -0.847 175.352 176.300 -0.168 0.000 1.190 85 D CA -0.170 53.771 54.000 -0.099 0.000 0.910 85 D CB 0.771 41.530 40.800 -0.068 0.000 1.097 85 D HN 0.279 nan 8.370 nan 0.000 0.522 86 G N 1.361 110.028 108.800 -0.222 0.000 2.410 86 G HA2 0.577 4.537 3.960 0.000 0.000 0.330 86 G HA3 0.577 4.537 3.960 0.000 0.000 0.330 86 G C -0.197 174.644 174.900 -0.099 0.000 1.142 86 G CA -0.750 44.110 45.100 -0.399 0.000 0.902 86 G HN 0.588 nan 8.290 nan 0.000 0.491 87 A N 2.565 125.352 122.820 -0.055 0.000 2.515 87 A HA 0.510 4.830 4.320 0.000 0.000 0.263 87 A C 0.531 178.217 177.584 0.169 0.000 1.096 87 A CA 0.291 52.361 52.037 0.056 0.000 0.769 87 A CB -0.138 18.877 19.000 0.025 0.000 1.040 87 A HN 0.539 nan 8.150 nan 0.000 0.505 88 M N 2.479 122.156 119.600 0.128 0.000 2.724 88 M HA 0.496 4.976 4.480 0.000 0.000 0.310 88 M C -2.475 173.888 176.300 0.105 0.000 1.217 88 M CA -1.949 53.427 55.300 0.126 0.000 0.894 88 M CB 1.087 33.749 32.600 0.104 0.000 1.719 88 M HN 0.382 nan 8.290 nan 0.000 0.479 89 P HA 0.342 nan 4.420 nan 0.000 0.290 89 P C -0.861 176.466 177.300 0.044 0.000 1.275 89 P CA -0.581 62.567 63.100 0.080 0.000 0.841 89 P CB 0.647 32.391 31.700 0.074 0.000 1.042 90 S N 0.926 116.645 115.700 0.031 0.000 2.558 90 S HA 0.115 4.585 4.470 0.000 0.000 0.291 90 S C 1.464 176.062 174.600 -0.003 0.000 1.306 90 S CA 0.023 58.230 58.200 0.011 0.000 1.056 90 S CB 0.263 63.463 63.200 0.001 0.000 0.836 90 S HN 0.570 nan 8.310 nan 0.000 0.504 91 A N 3.250 126.070 122.820 -0.001 0.000 1.986 91 A HA -0.191 4.129 4.320 0.000 0.000 0.220 91 A C 2.292 179.865 177.584 -0.018 0.000 1.171 91 A CA 1.676 53.710 52.037 -0.004 0.000 0.640 91 A CB -0.777 18.224 19.000 0.001 0.000 0.811 91 A HN 0.924 nan 8.150 nan 0.000 0.451 92 R N -0.692 119.792 120.500 -0.027 0.000 2.080 92 R HA -0.165 4.175 4.340 0.000 0.000 0.236 92 R C 2.062 178.314 176.300 -0.079 0.000 1.137 92 R CA 2.036 58.109 56.100 -0.045 0.000 0.943 92 R CB -0.615 29.658 30.300 -0.045 0.000 0.846 92 R HN 0.456 nan 8.270 nan 0.000 0.431 93 L N 1.342 122.506 121.223 -0.097 0.000 2.056 93 L HA -0.113 4.227 4.340 0.000 0.000 0.207 93 L C 2.656 179.464 176.870 -0.104 0.000 1.078 93 L CA 1.785 56.532 54.840 -0.155 0.000 0.749 93 L CB -0.669 41.303 42.059 -0.145 0.000 0.901 93 L HN 0.115 nan 8.230 nan 0.000 0.433 94 R N 0.370 120.841 120.500 -0.049 0.000 2.119 94 R HA -0.252 4.088 4.340 0.000 0.000 0.246 94 R C 2.325 178.606 176.300 -0.031 0.000 1.146 94 R CA 2.153 58.238 56.100 -0.026 0.000 0.962 94 R CB -0.599 29.697 30.300 -0.007 0.000 0.863 94 R HN 0.430 nan 8.270 nan 0.000 0.442 95 K N -0.526 119.853 120.400 -0.035 0.000 2.097 95 K HA -0.124 4.196 4.320 0.000 0.000 0.205 95 K C 1.927 178.507 176.600 -0.033 0.000 1.050 95 K CA 1.444 57.716 56.287 -0.025 0.000 0.938 95 K CB -0.178 32.310 32.500 -0.021 0.000 0.718 95 K HN 0.250 nan 8.250 nan 0.000 0.442 96 L N 1.605 122.785 121.223 -0.071 0.000 2.109 96 L HA -0.093 4.247 4.340 0.000 0.000 0.207 96 L C 2.237 179.071 176.870 -0.061 0.000 1.086 96 L CA 1.600 56.390 54.840 -0.084 0.000 0.760 96 L CB -0.286 41.658 42.059 -0.192 0.000 0.910 96 L HN 0.229 nan 8.230 nan 0.000 0.437 97 E N -0.991 119.166 120.200 -0.072 0.000 2.031 97 E HA -0.246 4.104 4.350 0.000 0.000 0.193 97 E C 2.243 178.817 176.600 -0.043 0.000 0.994 97 E CA 1.710 58.078 56.400 -0.053 0.000 0.800 97 E CB -0.208 29.468 29.700 -0.040 0.000 0.752 97 E HN 0.329 nan 8.360 nan 0.000 0.447 98 V N 0.978 120.875 119.914 -0.029 0.000 2.469 98 V HA -0.273 3.847 4.120 0.000 0.000 0.251 98 V C 1.850 177.963 176.094 0.030 0.000 1.064 98 V CA 2.231 64.530 62.300 -0.002 0.000 1.066 98 V CB -0.283 31.555 31.823 0.025 0.000 0.667 98 V HN 0.313 nan 8.190 nan 0.000 0.461 99 E N -0.330 119.886 120.200 0.026 0.000 2.046 99 E HA -0.093 4.257 4.350 0.000 0.000 0.190 99 E C 2.275 178.915 176.600 0.066 0.000 0.982 99 E CA 1.137 57.564 56.400 0.044 0.000 0.800 99 E CB -0.362 29.357 29.700 0.032 0.000 0.756 99 E HN 0.642 nan 8.360 nan 0.000 0.449 100 A N 1.475 124.338 122.820 0.073 0.000 2.019 100 A HA -0.199 4.121 4.320 0.000 0.000 0.219 100 A C 1.857 179.558 177.584 0.194 0.000 1.164 100 A CA 1.215 53.348 52.037 0.161 0.000 0.644 100 A CB -0.421 18.664 19.000 0.141 0.000 0.805 100 A HN 0.163 nan 8.150 nan 0.000 0.449 101 N N 0.229 118.964 118.700 0.059 0.000 2.106 101 N HA -0.131 4.609 4.740 0.000 0.000 0.188 101 N C 1.244 176.846 175.510 0.154 0.000 1.029 101 N CA 1.388 54.448 53.050 0.018 0.000 0.848 101 N CB -0.314 38.048 38.487 -0.208 0.000 1.007 101 N HN 0.439 nan 8.380 nan 0.000 0.423 102 N N 1.372 120.166 118.700 0.156 0.000 2.166 102 N HA -0.075 4.665 4.740 0.000 0.000 0.186 102 N C 1.654 177.239 175.510 0.124 0.000 1.019 102 N CA 1.021 54.170 53.050 0.165 0.000 0.856 102 N CB -0.438 38.125 38.487 0.126 0.000 0.993 102 N HN 0.221 nan 8.380 nan 0.000 0.426 103 A N 0.167 123.039 122.820 0.087 0.000 1.855 103 A HA -0.039 4.281 4.320 0.000 0.000 0.215 103 A C 1.877 179.440 177.584 -0.035 0.000 1.191 103 A CA 1.005 53.030 52.037 -0.020 0.000 0.613 103 A CB -0.936 17.997 19.000 -0.111 0.000 0.829 103 A HN 0.220 nan 8.150 nan 0.000 0.442 104 F N 0.215 120.213 119.950 0.079 0.000 2.502 104 F HA -0.068 4.459 4.527 0.000 0.000 0.298 104 F C 2.102 178.020 175.800 0.197 0.000 1.111 104 F CA 1.114 59.181 58.000 0.113 0.000 1.445 104 F CB -0.052 38.944 39.000 -0.008 0.000 1.081 104 F HN 0.338 nan 8.300 nan 0.000 0.558 105 D N 0.075 120.656 120.400 0.302 0.000 2.117 105 D HA -0.180 4.460 4.640 0.000 0.000 0.197 105 D C 1.930 178.360 176.300 0.215 0.000 0.987 105 D CA 1.246 55.403 54.000 0.263 0.000 0.829 105 D CB 0.075 41.032 40.800 0.262 0.000 0.961 105 D HN 0.375 nan 8.370 nan 0.000 0.460 106 Q N -0.689 119.213 119.800 0.170 0.000 2.046 106 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 106 Q C 2.140 178.233 176.000 0.156 0.000 0.975 106 Q CA 1.168 57.044 55.803 0.121 0.000 0.836 106 Q CB -0.316 28.464 28.738 0.070 0.000 0.896 106 Q HN 0.438 nan 8.270 nan 0.000 0.428 107 Y N 1.507 121.847 120.300 0.067 0.000 2.151 107 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 107 Y C 2.454 178.532 175.900 0.297 0.000 1.166 107 Y CA 1.849 60.035 58.100 0.143 0.000 1.163 107 Y CB -0.054 38.443 38.460 0.061 0.000 0.974 107 Y HN -0.057 nan 8.280 nan 0.000 0.511 108 R N 0.261 121.017 120.500 0.426 0.000 2.070 108 R HA -0.192 4.148 4.340 0.000 0.000 0.233 108 R C 1.901 178.367 176.300 0.276 0.000 1.137 108 R CA 2.041 58.368 56.100 0.378 0.000 0.945 108 R CB -0.608 29.843 30.300 0.251 0.000 0.845 108 R HN 0.405 nan 8.270 nan 0.000 0.430 109 D N 0.691 121.191 120.400 0.168 0.000 2.158 109 D HA -0.178 4.462 4.640 0.000 0.000 0.197 109 D C 1.992 178.307 176.300 0.025 0.000 0.995 109 D CA 1.066 55.122 54.000 0.093 0.000 0.846 109 D CB -0.092 40.745 40.800 0.061 0.000 0.941 109 D HN 0.272 nan 8.370 nan 0.000 0.456 110 L N -1.007 120.202 121.223 -0.023 0.000 2.141 110 L HA -0.168 4.172 4.340 0.000 0.000 0.209 110 L C 1.821 178.507 176.870 -0.307 0.000 1.094 110 L CA 0.950 55.690 54.840 -0.168 0.000 0.763 110 L CB -0.108 41.831 42.059 -0.200 0.000 0.908 110 L HN 0.080 nan 8.230 nan 0.000 0.437 111 Y N -3.184 116.948 120.300 -0.280 0.000 2.430 111 Y HA 0.119 4.669 4.550 0.000 0.000 0.248 111 Y C 1.391 176.919 175.900 -0.619 0.000 1.108 111 Y CA 0.154 57.965 58.100 -0.483 0.000 1.264 111 Y CB 0.570 38.599 38.460 -0.718 0.000 1.172 111 Y HN -0.025 nan 8.280 nan 0.000 0.520 112 F N -0.829 119.079 119.950 -0.070 0.000 2.789 112 F HA 0.185 4.712 4.527 0.000 0.000 0.320 112 F C 0.503 176.264 175.800 -0.065 0.000 1.079 112 F CA -0.247 57.696 58.000 -0.096 0.000 1.205 112 F CB 0.318 39.269 39.000 -0.082 0.000 1.046 112 F HN -0.257 nan 8.300 nan 0.000 0.586 113 E N 1.237 121.496 120.200 0.097 0.000 2.269 113 E HA -0.077 4.273 4.350 0.000 0.000 0.223 113 E C 0.510 177.153 176.600 0.071 0.000 1.244 113 E CA 0.490 56.918 56.400 0.047 0.000 0.713 113 E CB -1.364 28.333 29.700 -0.005 0.000 1.178 113 E HN 0.657 nan 8.360 nan 0.000 0.370 114 G N -1.722 107.140 108.800 0.102 0.000 2.302 114 G HA2 0.459 4.419 3.960 0.000 0.000 0.276 114 G HA3 0.459 4.419 3.960 0.000 0.000 0.276 114 G C 0.264 175.218 174.900 0.090 0.000 1.316 114 G CA -0.132 45.019 45.100 0.084 0.000 0.988 114 G HN 1.127 nan 8.290 nan 0.000 0.479 115 G N -2.437 106.403 108.800 0.066 0.000 2.741 115 G HA2 0.326 4.286 3.960 0.000 0.000 0.222 115 G HA3 0.326 4.286 3.960 0.000 0.000 0.222 115 G C -0.304 174.621 174.900 0.042 0.000 1.364 115 G CA 0.486 45.610 45.100 0.039 0.000 0.866 115 G HN 1.953 nan 8.290 nan 0.000 0.555 116 V N 0.336 120.268 119.914 0.031 0.000 2.680 116 V HA 0.822 4.943 4.120 0.000 0.000 0.309 116 V C 0.483 176.613 176.094 0.060 0.000 1.052 116 V CA 0.153 62.500 62.300 0.078 0.000 0.908 116 V CB 1.718 33.598 31.823 0.095 0.000 1.001 116 V HN 1.865 nan 8.190 nan 0.000 0.431 117 S N 2.426 118.198 115.700 0.121 0.000 2.542 117 S HA 0.892 5.362 4.470 0.000 0.000 0.293 117 S C -0.748 173.885 174.600 0.055 0.000 1.089 117 S CA -0.587 57.664 58.200 0.084 0.000 0.961 117 S CB 2.123 65.398 63.200 0.126 0.000 1.062 117 S HN 0.655 nan 8.310 nan 0.000 0.483 118 S N 0.841 116.485 115.700 -0.092 0.000 2.540 118 S HA 0.705 5.175 4.470 0.000 0.000 0.275 118 S C -1.398 172.886 174.600 -0.527 0.000 1.123 118 S CA -0.672 57.314 58.200 -0.356 0.000 0.907 118 S CB 1.761 64.764 63.200 -0.330 0.000 1.081 118 S HN 0.787 nan 8.310 nan 0.000 0.476 119 V N 3.231 122.713 119.914 -0.720 0.000 2.531 119 V HA 0.534 4.654 4.120 0.000 0.000 0.301 119 V C -1.809 173.896 176.094 -0.649 0.000 1.034 119 V CA -0.581 61.383 62.300 -0.559 0.000 0.865 119 V CB 1.258 32.894 31.823 -0.311 0.000 0.995 119 V HN 0.873 nan 8.190 nan 0.000 0.424 120 Y N 4.767 125.067 120.300 -0.000 0.000 2.350 120 Y HA 0.701 5.251 4.550 0.000 0.000 0.338 120 Y C -0.136 175.870 175.900 0.176 0.000 0.961 120 Y CA -0.914 57.236 58.100 0.082 0.000 1.100 120 Y CB 1.632 40.178 38.460 0.143 0.000 1.179 120 Y HN 0.386 nan 8.280 nan 0.000 0.454 121 L N 3.455 124.852 121.223 0.290 0.000 2.334 121 L HA 0.609 4.949 4.340 0.000 0.000 0.273 121 L C -0.977 176.103 176.870 0.349 0.000 1.013 121 L CA -0.851 54.102 54.840 0.188 0.000 0.816 121 L CB 1.746 43.818 42.059 0.023 0.000 1.278 121 L HN 0.850 nan 8.230 nan 0.000 0.431 122 W N 0.682 122.045 121.300 0.104 0.000 3.083 122 W HA 0.499 5.159 4.660 0.000 0.000 0.333 122 W C -1.194 175.391 176.519 0.110 0.000 1.217 122 W CA -0.879 56.520 57.345 0.089 0.000 1.170 122 W CB 0.627 30.143 29.460 0.094 0.000 1.437 122 W HN 0.238 nan 8.180 nan 0.000 0.557 123 D N 2.589 123.134 120.400 0.243 0.000 2.351 123 D HA 0.283 4.923 4.640 0.000 0.000 0.251 123 D C -0.076 176.317 176.300 0.156 0.000 1.137 123 D CA 0.155 54.235 54.000 0.134 0.000 0.879 123 D CB 1.824 42.689 40.800 0.107 0.000 1.181 123 D HN 0.353 nan 8.370 nan 0.000 0.448 124 L N 1.478 122.742 121.223 0.069 0.000 2.693 124 L HA 0.187 4.527 4.340 0.000 0.000 0.253 124 L C 1.302 178.197 176.870 0.042 0.000 1.155 124 L CA -0.790 54.091 54.840 0.069 0.000 1.026 124 L CB 0.827 42.884 42.059 -0.003 0.000 1.817 124 L HN 0.210 nan 8.230 nan 0.000 0.556 125 D N -1.246 119.177 120.400 0.039 0.000 2.178 125 D HA -0.040 4.600 4.640 0.000 0.000 0.217 125 D C 0.609 176.821 176.300 -0.146 0.000 0.992 125 D CA 1.524 55.515 54.000 -0.014 0.000 0.895 125 D CB 0.077 40.930 40.800 0.088 0.000 1.031 125 D HN 0.347 nan 8.370 nan 0.000 0.453 126 H N -0.499 118.571 119.070 0.000 0.000 2.499 126 H HA 0.571 5.127 4.556 0.000 0.000 0.262 126 H C 0.549 175.862 175.328 -0.026 0.000 1.363 126 H CA 0.130 56.174 56.048 -0.006 0.000 1.072 126 H CB 0.284 30.038 29.762 -0.013 0.000 1.602 126 H HN 0.245 nan 8.280 nan 0.000 0.526 127 G N -0.244 108.576 108.800 0.033 0.000 2.332 127 G HA2 0.142 4.102 3.960 0.000 0.000 0.265 127 G HA3 0.142 4.102 3.960 0.000 0.000 0.265 127 G C -1.469 173.460 174.900 0.048 0.000 1.329 127 G CA -0.454 44.650 45.100 0.007 0.000 0.949 127 G HN 0.282 nan 8.290 nan 0.000 0.476 128 F N -1.530 118.291 119.950 -0.214 0.000 2.692 128 F HA 0.982 5.509 4.527 0.000 0.000 0.320 128 F C -0.094 175.447 175.800 -0.431 0.000 1.123 128 F CA -0.868 56.953 58.000 -0.298 0.000 0.961 128 F CB 1.374 40.211 39.000 -0.272 0.000 1.383 128 F HN 1.487 nan 8.300 nan 0.000 0.483 129 A N -0.006 122.466 122.820 -0.579 0.000 2.479 129 A HA 0.963 5.283 4.320 0.000 0.000 0.296 129 A C -0.751 176.230 177.584 -1.005 0.000 1.121 129 A CA -0.496 50.960 52.037 -0.968 0.000 0.743 129 A CB 1.363 19.574 19.000 -1.314 0.000 1.323 129 A HN 1.762 nan 8.150 nan 0.000 0.415 130 G N -1.215 107.112 108.800 -0.787 0.000 2.690 130 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 130 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 130 G C -1.898 172.879 174.900 -0.206 0.000 1.399 130 G CA -0.353 44.512 45.100 -0.393 0.000 0.890 130 G HN 1.573 nan 8.290 nan 0.000 0.485 131 V N 1.179 121.105 119.914 0.021 0.000 2.588 131 V HA 0.725 4.845 4.120 0.000 0.000 0.304 131 V C -1.031 175.017 176.094 -0.076 0.000 1.042 131 V CA -0.862 61.445 62.300 0.011 0.000 0.877 131 V CB 1.436 33.322 31.823 0.105 0.000 0.996 131 V HN 0.587 nan 8.190 nan 0.000 0.425 132 I N 7.499 127.987 120.570 -0.135 0.000 2.382 132 I HA 0.490 4.660 4.170 0.000 0.000 0.286 132 I C -0.641 175.427 176.117 -0.082 0.000 1.002 132 I CA -0.212 60.934 61.300 -0.256 0.000 1.135 132 I CB 1.572 39.228 38.000 -0.574 0.000 1.288 132 I HN 0.369 nan 8.210 nan 0.000 0.448 133 L N 7.445 128.620 121.223 -0.079 0.000 2.341 133 L HA 0.675 5.015 4.340 0.000 0.000 0.278 133 L C -0.697 176.176 176.870 0.005 0.000 1.005 133 L CA -0.574 54.265 54.840 -0.002 0.000 0.818 133 L CB 1.847 43.933 42.059 0.045 0.000 1.259 133 L HN 0.467 nan 8.230 nan 0.000 0.418 134 I N 3.123 123.709 120.570 0.025 0.000 2.534 134 I HA 0.393 4.563 4.170 0.000 0.000 0.288 134 I C -0.652 175.464 176.117 -0.001 0.000 1.077 134 I CA -0.537 60.734 61.300 -0.048 0.000 1.051 134 I CB 2.401 40.279 38.000 -0.204 0.000 1.234 134 I HN 0.520 nan 8.210 nan 0.000 0.425 135 K N 5.623 126.014 120.400 -0.016 0.000 2.463 135 K HA 0.561 4.881 4.320 0.000 0.000 0.255 135 K C -1.235 175.389 176.600 0.040 0.000 0.942 135 K CA -0.737 55.594 56.287 0.073 0.000 0.814 135 K CB 1.728 34.275 32.500 0.078 0.000 1.122 135 K HN 0.456 nan 8.250 nan 0.000 0.425 136 K N 2.631 123.110 120.400 0.131 0.000 2.397 136 K HA 0.580 4.900 4.320 0.000 0.000 0.253 136 K C -1.787 174.939 176.600 0.209 0.000 0.932 136 K CA -0.489 55.884 56.287 0.143 0.000 0.795 136 K CB 2.029 34.639 32.500 0.183 0.000 1.159 136 K HN 0.554 nan 8.250 nan 0.000 0.424 137 A N 2.755 125.667 122.820 0.153 0.000 2.337 137 A HA 0.747 5.067 4.320 0.000 0.000 0.329 137 A C 0.085 177.746 177.584 0.129 0.000 1.146 137 A CA -0.412 51.714 52.037 0.148 0.000 0.800 137 A CB 1.133 20.196 19.000 0.106 0.000 1.220 137 A HN 0.821 nan 8.150 nan 0.000 0.472 138 G N 0.859 109.740 108.800 0.134 0.000 2.572 138 G HA2 0.458 4.418 3.960 0.000 0.000 0.261 138 G HA3 0.458 4.418 3.960 0.000 0.000 0.261 138 G C -0.591 174.356 174.900 0.078 0.000 1.197 138 G CA -0.346 44.817 45.100 0.105 0.000 0.870 138 G HN 0.824 nan 8.290 nan 0.000 0.548 139 D N -0.564 119.872 120.400 0.060 0.000 2.302 139 D HA 0.303 4.943 4.640 0.000 0.000 0.248 139 D C 1.130 177.456 176.300 0.042 0.000 1.094 139 D CA -0.357 53.671 54.000 0.046 0.000 0.897 139 D CB 1.328 42.148 40.800 0.034 0.000 1.200 139 D HN 0.393 nan 8.370 nan 0.000 0.429 140 G N 0.641 109.462 108.800 0.036 0.000 2.956 140 G HA2 -0.121 3.839 3.960 0.000 0.000 0.207 140 G HA3 -0.121 3.839 3.960 0.000 0.000 0.207 140 G C 1.172 176.087 174.900 0.025 0.000 1.162 140 G CA -0.123 44.996 45.100 0.031 0.000 0.796 140 G HN 0.419 nan 8.290 nan 0.000 0.527 141 S N 0.018 115.732 115.700 0.023 0.000 2.387 141 S HA 0.045 4.515 4.470 0.000 0.000 0.226 141 S C 1.245 175.857 174.600 0.019 0.000 1.026 141 S CA 0.745 58.956 58.200 0.018 0.000 0.972 141 S CB 0.092 63.302 63.200 0.016 0.000 0.814 141 S HN 0.436 nan 8.310 nan 0.000 0.477 142 K N 0.937 121.351 120.400 0.024 0.000 2.087 142 K HA 0.301 4.621 4.320 0.000 0.000 0.255 142 K C 0.544 177.161 176.600 0.030 0.000 0.988 142 K CA -0.646 55.656 56.287 0.024 0.000 0.915 142 K CB 0.480 32.995 32.500 0.024 0.000 1.043 142 K HN -0.266 nan 8.250 nan 0.000 0.457 143 K N 1.058 121.475 120.400 0.028 0.000 2.555 143 K HA 0.119 4.439 4.320 0.000 0.000 0.193 143 K C 0.049 176.674 176.600 0.042 0.000 1.032 143 K CA 0.687 56.992 56.287 0.031 0.000 1.004 143 K CB -0.116 32.400 32.500 0.026 0.000 0.804 143 K HN 0.506 nan 8.250 nan 0.000 0.496 144 I N 2.386 122.986 120.570 0.051 0.000 2.410 144 I HA 0.150 4.320 4.170 0.000 0.000 0.286 144 I C -0.081 176.086 176.117 0.084 0.000 1.009 144 I CA -0.865 60.477 61.300 0.070 0.000 1.111 144 I CB 1.653 39.699 38.000 0.076 0.000 1.262 144 I HN -0.310 nan 8.210 nan 0.000 0.443 145 K N 4.828 125.283 120.400 0.091 0.000 2.322 145 K HA 0.511 4.831 4.320 0.000 0.000 0.283 145 K C 0.159 176.847 176.600 0.147 0.000 1.042 145 K CA -0.171 56.178 56.287 0.103 0.000 0.958 145 K CB 1.620 34.172 32.500 0.086 0.000 0.984 145 K HN 0.870 nan 8.250 nan 0.000 0.473 146 G N 0.591 109.489 108.800 0.162 0.000 2.667 146 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 146 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 146 G C -1.558 173.492 174.900 0.249 0.000 1.377 146 G CA -0.425 44.807 45.100 0.220 0.000 0.964 146 G HN 0.638 nan 8.290 nan 0.000 0.493 147 C N 2.312 121.817 119.300 0.342 0.000 2.985 147 C HA 0.878 5.338 4.460 0.000 0.000 0.314 147 C C -1.918 173.363 174.990 0.483 0.000 1.215 147 C CA -0.741 58.513 59.018 0.393 0.000 1.414 147 C CB 1.429 29.390 27.740 0.369 0.000 1.842 147 C HN 0.827 nan 8.230 nan 0.000 0.477 148 W N 5.668 127.107 121.300 0.230 0.000 2.647 148 W HA 0.474 5.134 4.660 0.000 0.000 0.328 148 W C -1.649 174.961 176.519 0.151 0.000 1.018 148 W CA -0.218 57.233 57.345 0.177 0.000 1.245 148 W CB 1.536 31.125 29.460 0.216 0.000 1.356 148 W HN 0.684 nan 8.180 nan 0.000 0.443 149 D N 3.996 124.452 120.400 0.093 0.000 2.344 149 D HA 0.264 4.904 4.640 0.000 0.000 0.239 149 D C -0.756 175.486 176.300 -0.096 0.000 1.064 149 D CA -0.160 53.902 54.000 0.103 0.000 0.829 149 D CB 2.257 43.149 40.800 0.154 0.000 1.129 149 D HN 0.023 nan 8.370 nan 0.000 0.506 150 S N 1.674 117.414 115.700 0.066 0.000 2.437 150 S HA 0.540 5.010 4.470 0.000 0.000 0.305 150 S C 0.095 174.604 174.600 -0.153 0.000 1.109 150 S CA -0.581 57.598 58.200 -0.036 0.000 1.099 150 S CB 0.770 64.125 63.200 0.257 0.000 1.004 150 S HN 0.285 nan 8.310 nan 0.000 0.475 151 I N 4.574 124.961 120.570 -0.305 0.000 2.466 151 I HA 0.295 4.465 4.170 0.000 0.000 0.279 151 I C -0.700 175.228 176.117 -0.315 0.000 1.033 151 I CA -0.505 60.673 61.300 -0.202 0.000 1.123 151 I CB 0.940 38.914 38.000 -0.044 0.000 1.237 151 I HN 0.516 nan 8.210 nan 0.000 0.460 152 H N 5.795 124.849 119.070 -0.027 0.000 2.541 152 H HA 0.464 5.020 4.556 0.000 0.000 0.316 152 H C -0.710 174.565 175.328 -0.088 0.000 1.043 152 H CA -0.610 55.399 56.048 -0.065 0.000 1.232 152 H CB 2.303 31.989 29.762 -0.126 0.000 1.406 152 H HN 0.186 nan 8.280 nan 0.000 0.469 153 V N 4.939 124.872 119.914 0.032 0.000 2.334 153 V HA 0.142 4.262 4.120 0.000 0.000 0.281 153 V C 0.150 176.209 176.094 -0.058 0.000 1.016 153 V CA -0.666 61.612 62.300 -0.036 0.000 0.832 153 V CB 1.957 33.770 31.823 -0.017 0.000 0.999 153 V HN 0.425 nan 8.190 nan 0.000 0.439 154 V N 4.897 124.733 119.914 -0.130 0.000 2.547 154 V HA 0.613 4.733 4.120 0.000 0.000 0.299 154 V C -0.301 175.646 176.094 -0.246 0.000 1.040 154 V CA -0.290 61.922 62.300 -0.146 0.000 0.913 154 V CB 2.002 33.748 31.823 -0.128 0.000 0.992 154 V HN 1.010 nan 8.190 nan 0.000 0.449 155 E N 4.176 124.246 120.200 -0.216 0.000 2.199 155 E HA 0.615 4.966 4.350 0.000 0.000 0.265 155 E C -1.775 174.604 176.600 -0.368 0.000 0.882 155 E CA -0.625 55.597 56.400 -0.298 0.000 0.759 155 E CB 2.064 31.661 29.700 -0.172 0.000 1.148 155 E HN 0.537 nan 8.360 nan 0.000 0.412 156 V N 4.626 124.172 119.914 -0.612 0.000 2.357 156 V HA 0.269 4.389 4.120 0.000 0.000 0.284 156 V C -0.527 175.251 176.094 -0.526 0.000 1.018 156 V CA -0.749 61.096 62.300 -0.759 0.000 0.841 156 V CB 1.255 32.298 31.823 -1.301 0.000 0.991 156 V HN 0.715 nan 8.190 nan 0.000 0.437 157 Q N 3.172 122.755 119.800 -0.362 0.000 2.431 157 Q HA 0.383 4.723 4.340 0.000 0.000 0.249 157 Q C -0.416 175.502 176.000 -0.137 0.000 1.025 157 Q CA -0.214 55.486 55.803 -0.170 0.000 0.835 157 Q CB 1.772 30.471 28.738 -0.064 0.000 1.207 157 Q HN 0.696 nan 8.270 nan 0.000 0.490 158 E N 2.862 123.016 120.200 -0.076 0.000 2.344 158 E HA 0.051 4.401 4.350 0.000 0.000 0.270 158 E C -0.287 176.328 176.600 0.024 0.000 1.021 158 E CA -0.217 56.185 56.400 0.003 0.000 0.887 158 E CB 0.727 30.475 29.700 0.080 0.000 0.997 158 E HN 0.184 nan 8.360 nan 0.000 0.429 159 K N 1.316 121.725 120.400 0.016 0.000 2.168 159 K HA 0.060 4.380 4.320 0.000 0.000 0.258 159 K C 1.104 177.725 176.600 0.035 0.000 1.010 159 K CA -0.041 56.254 56.287 0.013 0.000 0.929 159 K CB 0.991 33.492 32.500 0.002 0.000 0.998 159 K HN 0.561 nan 8.250 nan 0.000 0.479 160 S N -0.235 115.483 115.700 0.030 0.000 2.442 160 S HA -0.174 4.296 4.470 0.000 0.000 0.236 160 S C 1.846 176.466 174.600 0.033 0.000 1.007 160 S CA 1.427 59.651 58.200 0.040 0.000 0.965 160 S CB -0.398 62.822 63.200 0.033 0.000 0.773 160 S HN 0.641 nan 8.310 nan 0.000 0.504 161 S N 1.485 117.200 115.700 0.024 0.000 2.387 161 S HA 0.391 4.861 4.470 0.000 0.000 0.226 161 S C 1.485 176.100 174.600 0.025 0.000 1.026 161 S CA 0.280 58.493 58.200 0.021 0.000 0.972 161 S CB -1.427 61.781 63.200 0.014 0.000 0.814 161 S HN 1.508 nan 8.310 nan 0.000 0.477 162 G N 1.466 110.285 108.800 0.032 0.000 2.725 162 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 162 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 162 G C 0.224 175.135 174.900 0.018 0.000 1.357 162 G CA -0.105 45.014 45.100 0.032 0.000 0.866 162 G HN 0.484 nan 8.290 nan 0.000 0.548 163 R N -2.145 118.358 120.500 0.005 0.000 3.995 163 R HA -0.192 4.148 4.340 0.000 0.000 0.445 163 R C 0.885 177.193 176.300 0.013 0.000 0.997 163 R CA 2.697 58.798 56.100 0.001 0.000 1.513 163 R CB -1.681 28.621 30.300 0.005 0.000 2.145 163 R HN 1.697 nan 8.270 nan 0.000 0.533 164 T N -1.270 113.297 114.554 0.022 0.000 2.956 164 T HA 0.776 5.126 4.350 0.000 0.000 0.312 164 T C -1.831 172.888 174.700 0.032 0.000 1.151 164 T CA 0.060 62.183 62.100 0.037 0.000 1.024 164 T CB 1.928 70.815 68.868 0.033 0.000 1.140 164 T HN 0.389 nan 8.240 nan 0.000 0.473 165 A N 2.904 125.742 122.820 0.029 0.000 2.587 165 A HA 0.733 5.053 4.320 0.000 0.000 0.293 165 A C -1.744 175.745 177.584 -0.157 0.000 1.087 165 A CA -0.667 51.314 52.037 -0.094 0.000 0.692 165 A CB 1.450 20.355 19.000 -0.160 0.000 1.291 165 A HN 0.992 nan 8.150 nan 0.000 0.407 166 H N -0.105 118.750 119.070 -0.359 0.000 2.481 166 H HA 0.671 5.227 4.556 0.000 0.000 0.333 166 H C -1.933 173.154 175.328 -0.402 0.000 1.066 166 H CA -0.247 55.649 56.048 -0.252 0.000 1.209 166 H CB 0.640 30.319 29.762 -0.138 0.000 1.445 166 H HN 0.492 nan 8.280 nan 0.000 0.488 167 Y N 3.468 123.463 120.300 -0.508 0.000 2.335 167 Y HA 0.343 4.893 4.550 0.000 0.000 0.338 167 Y C 0.000 175.632 175.900 -0.448 0.000 0.977 167 Y CA -0.826 57.044 58.100 -0.383 0.000 1.114 167 Y CB 1.454 39.776 38.460 -0.230 0.000 1.182 167 Y HN 0.412 nan 8.280 nan 0.000 0.463 168 K N 3.809 124.108 120.400 -0.167 0.000 2.265 168 K HA 0.515 4.835 4.320 0.000 0.000 0.267 168 K C -1.551 175.014 176.600 -0.058 0.000 0.994 168 K CA -0.900 55.322 56.287 -0.109 0.000 0.860 168 K CB 1.766 34.228 32.500 -0.064 0.000 1.099 168 K HN 0.421 nan 8.250 nan 0.000 0.448 169 L N 2.394 123.596 121.223 -0.035 0.000 2.349 169 L HA 0.385 4.725 4.340 0.000 0.000 0.278 169 L C -1.007 175.871 176.870 0.012 0.000 0.996 169 L CA 0.079 54.910 54.840 -0.015 0.000 0.825 169 L CB 2.043 44.090 42.059 -0.019 0.000 1.243 169 L HN 0.468 nan 8.230 nan 0.000 0.412 170 T N 3.325 117.895 114.554 0.025 0.000 2.791 170 T HA 0.545 4.895 4.350 0.000 0.000 0.288 170 T C -0.523 174.208 174.700 0.051 0.000 0.999 170 T CA -0.363 61.760 62.100 0.038 0.000 0.952 170 T CB 0.913 69.805 68.868 0.041 0.000 0.938 170 T HN 0.598 nan 8.240 nan 0.000 0.444 171 S N 2.460 118.193 115.700 0.055 0.000 2.473 171 S HA 0.697 5.167 4.470 0.000 0.000 0.307 171 S C -0.147 174.426 174.600 -0.045 0.000 1.094 171 S CA -0.725 57.497 58.200 0.037 0.000 1.070 171 S CB 1.514 64.834 63.200 0.199 0.000 1.019 171 S HN 0.651 nan 8.310 nan 0.000 0.480 172 T N 2.329 116.805 114.554 -0.129 0.000 2.841 172 T HA 0.552 4.902 4.350 0.000 0.000 0.283 172 T C -0.726 173.832 174.700 -0.237 0.000 1.000 172 T CA -0.504 61.511 62.100 -0.141 0.000 0.977 172 T CB 1.359 70.173 68.868 -0.090 0.000 0.979 172 T HN 0.325 nan 8.240 nan 0.000 0.446 173 V N 4.319 124.062 119.914 -0.284 0.000 2.448 173 V HA 0.493 4.613 4.120 0.000 0.000 0.295 173 V C -0.284 175.510 176.094 -0.501 0.000 1.025 173 V CA -0.760 61.252 62.300 -0.479 0.000 0.859 173 V CB 1.599 33.018 31.823 -0.673 0.000 0.988 173 V HN 0.859 nan 8.190 nan 0.000 0.431 174 M N 5.729 125.027 119.600 -0.503 0.000 2.149 174 M HA 0.513 4.993 4.480 0.000 0.000 0.342 174 M C -1.193 174.629 176.300 -0.797 0.000 1.068 174 M CA -0.629 54.337 55.300 -0.556 0.000 0.991 174 M CB 1.697 34.184 32.600 -0.189 0.000 1.596 174 M HN 0.432 nan 8.290 nan 0.000 0.439 175 L N 4.624 125.265 121.223 -0.970 0.000 2.313 175 L HA 0.630 4.970 4.340 0.000 0.000 0.283 175 L C -2.066 174.389 176.870 -0.692 0.000 1.013 175 L CA -0.046 54.344 54.840 -0.749 0.000 0.816 175 L CB 1.025 42.563 42.059 -0.868 0.000 1.236 175 L HN 0.622 nan 8.230 nan 0.000 0.419 176 W N 6.467 127.825 121.300 0.097 0.000 2.683 176 W HA 0.734 5.394 4.660 0.000 0.000 0.329 176 W C -1.257 175.361 176.519 0.164 0.000 1.037 176 W CA -0.512 56.916 57.345 0.138 0.000 1.232 176 W CB 1.287 30.802 29.460 0.092 0.000 1.390 176 W HN 0.250 nan 8.180 nan 0.000 0.465 177 L N 3.163 124.618 121.223 0.386 0.000 2.388 177 L HA 0.655 4.995 4.340 0.000 0.000 0.264 177 L C -0.392 176.622 176.870 0.241 0.000 0.998 177 L CA -1.054 53.966 54.840 0.301 0.000 0.817 177 L CB 2.344 44.600 42.059 0.328 0.000 1.338 177 L HN 0.384 nan 8.230 nan 0.000 0.414 178 Q N 1.629 121.539 119.800 0.185 0.000 2.468 178 Q HA 0.533 4.873 4.340 0.000 0.000 0.263 178 Q C -1.981 174.080 176.000 0.103 0.000 0.979 178 Q CA -0.397 55.488 55.803 0.136 0.000 0.932 178 Q CB 2.895 31.710 28.738 0.129 0.000 1.462 178 Q HN 0.819 nan 8.270 nan 0.000 0.403 179 T N 0.229 114.832 114.554 0.082 0.000 2.894 179 T HA 0.499 4.849 4.350 0.000 0.000 0.309 179 T C -0.273 174.456 174.700 0.049 0.000 1.208 179 T CA -0.858 61.280 62.100 0.062 0.000 1.016 179 T CB 1.005 69.909 68.868 0.059 0.000 1.192 179 T HN 0.636 nan 8.240 nan 0.000 0.491 180 N N -0.235 118.489 118.700 0.039 0.000 2.338 180 N HA 0.156 4.896 4.740 0.000 0.000 0.251 180 N C -0.560 174.966 175.510 0.027 0.000 1.199 180 N CA -0.607 52.462 53.050 0.031 0.000 0.879 180 N CB 0.477 38.980 38.487 0.025 0.000 1.159 180 N HN 0.386 nan 8.380 nan 0.000 0.514 181 K N 1.178 121.596 120.400 0.030 0.000 2.466 181 K HA -0.068 4.252 4.320 0.000 0.000 0.278 181 K C 1.548 178.161 176.600 0.022 0.000 1.048 181 K CA 0.293 56.595 56.287 0.026 0.000 1.088 181 K CB 0.538 33.054 32.500 0.028 0.000 0.884 181 K HN 0.256 nan 8.250 nan 0.000 0.478 182 T N 0.412 114.977 114.554 0.019 0.000 2.778 182 T HA -0.178 4.172 4.350 0.000 0.000 0.269 182 T C 2.009 176.719 174.700 0.016 0.000 1.050 182 T CA 1.448 63.558 62.100 0.016 0.000 1.137 182 T CB -0.449 68.427 68.868 0.013 0.000 0.860 182 T HN 0.676 nan 8.240 nan 0.000 0.468 183 G N 1.572 110.382 108.800 0.017 0.000 2.556 183 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 183 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 183 G C 1.599 176.510 174.900 0.018 0.000 1.156 183 G CA 1.424 46.534 45.100 0.017 0.000 0.766 183 G HN 0.951 nan 8.290 nan 0.000 0.583 184 S N -0.614 115.099 115.700 0.022 0.000 2.741 184 S HA 0.525 4.995 4.470 0.000 0.000 0.247 184 S C 1.290 175.904 174.600 0.024 0.000 1.050 184 S CA 0.569 58.783 58.200 0.024 0.000 1.025 184 S CB 0.259 63.476 63.200 0.029 0.000 0.897 184 S HN 1.551 nan 8.310 nan 0.000 0.508 185 G N 2.347 111.160 108.800 0.021 0.000 2.622 185 G HA2 -0.327 3.633 3.960 0.000 0.000 0.307 185 G HA3 -0.327 3.633 3.960 0.000 0.000 0.307 185 G C 0.126 175.041 174.900 0.024 0.000 1.226 185 G CA 0.486 45.598 45.100 0.020 0.000 0.997 185 G HN 1.470 nan 8.290 nan 0.000 0.551 186 T N -1.702 112.867 114.554 0.025 0.000 2.875 186 T HA 0.656 5.006 4.350 0.000 0.000 0.284 186 T C 0.042 174.763 174.700 0.036 0.000 0.995 186 T CA 0.333 62.452 62.100 0.031 0.000 1.060 186 T CB 1.870 70.754 68.868 0.028 0.000 0.967 186 T HN 1.125 nan 8.240 nan 0.000 0.476 187 M N 3.432 123.060 119.600 0.047 0.000 2.149 187 M HA 0.388 4.868 4.480 0.000 0.000 0.273 187 M C -1.794 174.550 176.300 0.074 0.000 0.972 187 M CA -0.588 54.745 55.300 0.055 0.000 0.984 187 M CB 1.438 34.073 32.600 0.059 0.000 1.699 187 M HN 0.684 nan 8.290 nan 0.000 0.462 188 N N 5.066 123.810 118.700 0.073 0.000 2.442 188 N HA 0.473 5.213 4.740 0.000 0.000 0.274 188 N C -2.242 173.323 175.510 0.091 0.000 1.002 188 N CA -0.374 52.736 53.050 0.101 0.000 0.910 188 N CB 1.870 40.415 38.487 0.096 0.000 1.244 188 N HN 0.764 nan 8.380 nan 0.000 0.492 189 L N 3.404 124.697 121.223 0.118 0.000 2.318 189 L HA 0.819 5.160 4.340 0.000 0.000 0.277 189 L C -0.136 176.797 176.870 0.104 0.000 1.008 189 L CA -0.240 54.625 54.840 0.042 0.000 0.846 189 L CB 1.085 43.168 42.059 0.041 0.000 1.220 189 L HN 0.579 nan 8.230 nan 0.000 0.423 190 G N 1.809 110.630 108.800 0.034 0.000 2.725 190 G HA2 0.826 4.786 3.960 0.000 0.000 0.288 190 G HA3 0.826 4.786 3.960 0.000 0.000 0.288 190 G C -0.580 174.189 174.900 -0.218 0.000 1.399 190 G CA -0.254 44.893 45.100 0.078 0.000 0.859 190 G HN 1.155 nan 8.290 nan 0.000 0.479 191 G N -1.029 107.347 108.800 -0.707 0.000 2.270 191 G HA2 0.581 4.541 3.960 0.000 0.000 0.268 191 G HA3 0.581 4.541 3.960 0.000 0.000 0.268 191 G C -0.347 174.226 174.900 -0.546 0.000 1.312 191 G CA 0.695 45.493 45.100 -0.503 0.000 1.050 191 G HN 2.372 nan 8.290 nan 0.000 0.474 192 S N -1.477 114.062 115.700 -0.268 0.000 2.587 192 S HA 0.806 5.276 4.470 0.000 0.000 0.269 192 S C -1.166 173.349 174.600 -0.141 0.000 1.154 192 S CA -0.826 57.227 58.200 -0.245 0.000 0.824 192 S CB 1.848 64.917 63.200 -0.219 0.000 1.118 192 S HN 1.247 nan 8.310 nan 0.000 0.462 193 L N 0.780 121.911 121.223 -0.152 0.000 2.354 193 L HA 0.814 5.154 4.340 0.000 0.000 0.264 193 L C -0.605 176.208 176.870 -0.094 0.000 1.008 193 L CA -0.650 54.130 54.840 -0.099 0.000 0.819 193 L CB 2.625 44.634 42.059 -0.083 0.000 1.339 193 L HN 0.831 nan 8.230 nan 0.000 0.420 194 T N 0.940 115.461 114.554 -0.055 0.000 2.900 194 T HA 0.662 5.012 4.350 0.000 0.000 0.295 194 T C -0.622 174.070 174.700 -0.015 0.000 1.044 194 T CA -0.756 61.322 62.100 -0.036 0.000 0.995 194 T CB 2.334 71.189 68.868 -0.023 0.000 1.072 194 T HN 0.480 nan 8.240 nan 0.000 0.473 195 R N 0.896 121.396 120.500 0.001 0.000 2.817 195 R HA 0.590 4.930 4.340 0.000 0.000 0.268 195 R C -1.244 175.070 176.300 0.022 0.000 1.027 195 R CA -0.945 55.162 56.100 0.013 0.000 0.928 195 R CB 2.218 32.529 30.300 0.018 0.000 1.228 195 R HN 0.524 nan 8.270 nan 0.000 0.469 196 Q N 1.120 120.933 119.800 0.021 0.000 2.323 196 Q HA 0.477 4.817 4.340 0.000 0.000 0.271 196 Q C -1.259 174.751 176.000 0.018 0.000 1.048 196 Q CA -0.446 55.370 55.803 0.021 0.000 0.792 196 Q CB 2.905 31.656 28.738 0.021 0.000 1.280 196 Q HN 0.322 nan 8.270 nan 0.000 0.441 197 M N 1.435 121.041 119.600 0.011 0.000 2.598 197 M HA 0.436 4.916 4.480 0.000 0.000 0.317 197 M C -1.186 175.106 176.300 -0.013 0.000 1.179 197 M CA -0.273 55.028 55.300 0.003 0.000 0.936 197 M CB 2.312 34.909 32.600 -0.004 0.000 1.713 197 M HN 0.457 nan 8.290 nan 0.000 0.460 198 E N 2.384 122.577 120.200 -0.011 0.000 2.281 198 E HA 0.453 4.803 4.350 0.000 0.000 0.266 198 E C -1.774 174.809 176.600 -0.027 0.000 0.893 198 E CA -0.493 55.878 56.400 -0.048 0.000 0.798 198 E CB 1.722 31.446 29.700 0.040 0.000 1.245 198 E HN 0.512 nan 8.360 nan 0.000 0.410 199 K N 2.799 123.130 120.400 -0.115 0.000 2.527 199 K HA 0.309 4.629 4.320 0.000 0.000 0.260 199 K C -1.554 175.094 176.600 0.080 0.000 0.937 199 K CA -0.733 55.566 56.287 0.020 0.000 0.826 199 K CB 1.533 34.049 32.500 0.027 0.000 1.359 199 K HN 0.398 nan 8.250 nan 0.000 0.434 200 D N 2.223 122.743 120.400 0.200 0.000 2.175 200 D HA 0.289 4.929 4.640 0.000 0.000 0.248 200 D C -0.790 175.621 176.300 0.185 0.000 1.047 200 D CA -0.032 54.105 54.000 0.228 0.000 0.883 200 D CB 1.909 42.827 40.800 0.196 0.000 1.180 200 D HN 0.428 nan 8.370 nan 0.000 0.438 201 E N -0.258 120.076 120.200 0.224 0.000 2.412 201 E HA 0.213 4.563 4.350 0.000 0.000 0.279 201 E C -1.130 175.558 176.600 0.148 0.000 0.984 201 E CA -0.656 55.848 56.400 0.173 0.000 0.788 201 E CB 1.927 31.717 29.700 0.151 0.000 1.277 201 E HN 0.143 nan 8.360 nan 0.000 0.455 202 T N 1.068 115.672 114.554 0.083 0.000 2.888 202 T HA 0.148 4.498 4.350 0.000 0.000 0.301 202 T C -0.234 174.490 174.700 0.041 0.000 1.001 202 T CA -0.141 61.989 62.100 0.051 0.000 1.147 202 T CB 0.229 69.113 68.868 0.027 0.000 0.931 202 T HN 0.111 nan 8.240 nan 0.000 0.541 203 V N 4.606 124.526 119.914 0.010 0.000 2.259 203 V HA 0.355 4.475 4.120 0.000 0.000 0.267 203 V C 0.623 176.685 176.094 -0.053 0.000 1.051 203 V CA -0.674 61.591 62.300 -0.058 0.000 0.830 203 V CB 0.131 31.866 31.823 -0.147 0.000 1.080 203 V HN 1.067 nan 8.190 nan 0.000 0.467 204 S N 1.809 117.484 115.700 -0.040 0.000 2.667 204 S HA 0.466 4.936 4.470 0.000 0.000 0.292 204 S C 0.560 175.141 174.600 -0.032 0.000 1.108 204 S CA -0.415 57.769 58.200 -0.028 0.000 0.992 204 S CB 1.555 64.746 63.200 -0.015 0.000 1.269 204 S HN 0.403 nan 8.310 nan 0.000 0.528 205 D N 0.772 121.160 120.400 -0.019 0.000 2.216 205 D HA 0.062 4.702 4.640 0.000 0.000 0.208 205 D C 2.227 178.519 176.300 -0.013 0.000 0.960 205 D CA 1.554 55.545 54.000 -0.015 0.000 0.861 205 D CB -0.271 40.523 40.800 -0.009 0.000 0.985 205 D HN 0.581 nan 8.370 nan 0.000 0.493 206 S N -1.305 114.388 115.700 -0.012 0.000 2.453 206 S HA 0.011 4.481 4.470 0.000 0.000 0.231 206 S C 1.201 175.793 174.600 -0.014 0.000 1.005 206 S CA 0.156 58.349 58.200 -0.011 0.000 0.949 206 S CB 0.155 63.350 63.200 -0.009 0.000 0.774 206 S HN 0.010 nan 8.310 nan 0.000 0.510 207 S N 3.148 118.838 115.700 -0.018 0.000 2.216 207 S HA 0.452 4.922 4.470 0.000 0.000 0.156 207 S C -2.602 171.980 174.600 -0.030 0.000 1.665 207 S CA -1.562 56.625 58.200 -0.021 0.000 1.262 207 S CB 0.778 63.968 63.200 -0.017 0.000 1.207 207 S HN 0.263 nan 8.310 nan 0.000 0.427 208 P HA 0.229 nan 4.420 nan 0.000 0.318 208 P C 0.695 177.994 177.300 -0.002 0.000 1.309 208 P CA -0.139 62.936 63.100 -0.042 0.000 0.736 208 P CB 0.567 32.268 31.700 0.002 0.000 1.440 209 H N -0.867 118.281 119.070 0.130 0.000 2.307 209 H HA 0.034 4.590 4.556 0.000 0.000 0.303 209 H C 2.108 177.505 175.328 0.115 0.000 1.073 209 H CA 1.419 57.592 56.048 0.208 0.000 1.338 209 H CB -0.771 29.194 29.762 0.339 0.000 1.389 209 H HN 0.227 nan 8.280 nan 0.000 0.503 210 I N 0.708 121.417 120.570 0.232 0.000 2.248 210 I HA -0.292 3.878 4.170 0.000 0.000 0.248 210 I C 2.750 178.880 176.117 0.021 0.000 1.107 210 I CA 1.095 62.476 61.300 0.136 0.000 1.373 210 I CB -0.305 37.752 38.000 0.095 0.000 1.055 210 I HN 0.171 nan 8.210 nan 0.000 0.418 211 A N 0.816 123.634 122.820 -0.003 0.000 1.902 211 A HA -0.214 4.106 4.320 0.000 0.000 0.217 211 A C 2.069 179.601 177.584 -0.087 0.000 1.181 211 A CA 1.988 53.993 52.037 -0.053 0.000 0.623 211 A CB -0.618 18.360 19.000 -0.036 0.000 0.818 211 A HN 0.395 nan 8.150 nan 0.000 0.443 212 N N 0.140 118.779 118.700 -0.101 0.000 2.142 212 N HA -0.065 4.675 4.740 0.000 0.000 0.186 212 N C 1.619 176.899 175.510 -0.383 0.000 1.023 212 N CA 1.490 54.382 53.050 -0.263 0.000 0.852 212 N CB -0.453 37.820 38.487 -0.356 0.000 0.998 212 N HN 0.566 nan 8.380 nan 0.000 0.424 213 I N 0.400 120.802 120.570 -0.281 0.000 2.179 213 I HA -0.167 4.003 4.170 0.000 0.000 0.242 213 I C 2.413 178.494 176.117 -0.060 0.000 1.088 213 I CA 1.260 62.450 61.300 -0.183 0.000 1.357 213 I CB -0.768 37.243 38.000 0.018 0.000 1.051 213 I HN 0.143 nan 8.210 nan 0.000 0.409 214 G N 0.810 109.591 108.800 -0.031 0.000 2.491 214 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 214 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 214 G C 1.815 176.645 174.900 -0.116 0.000 1.180 214 G CA 0.683 45.699 45.100 -0.140 0.000 0.774 214 G HN 0.286 nan 8.290 nan 0.000 0.562 215 R N -0.427 120.012 120.500 -0.101 0.000 2.091 215 R HA 0.043 4.383 4.340 0.000 0.000 0.238 215 R C 2.701 178.959 176.300 -0.070 0.000 1.136 215 R CA 0.976 57.038 56.100 -0.063 0.000 0.959 215 R CB -0.468 29.792 30.300 -0.067 0.000 0.856 215 R HN 0.342 nan 8.270 nan 0.000 0.437 216 L N 0.051 121.203 121.223 -0.118 0.000 2.017 216 L HA -0.210 4.130 4.340 0.000 0.000 0.208 216 L C 2.372 179.173 176.870 -0.114 0.000 1.073 216 L CA 1.180 55.950 54.840 -0.116 0.000 0.745 216 L CB -0.337 41.623 42.059 -0.165 0.000 0.894 216 L HN 0.037 nan 8.230 nan 0.000 0.432 217 V N -0.161 119.653 119.914 -0.166 0.000 2.233 217 V HA -0.362 3.758 4.120 0.000 0.000 0.247 217 V C 2.431 178.412 176.094 -0.187 0.000 1.050 217 V CA 2.234 64.344 62.300 -0.315 0.000 1.010 217 V CB -0.623 30.946 31.823 -0.424 0.000 0.637 217 V HN 0.554 nan 8.190 nan 0.000 0.444 218 E N 0.106 120.263 120.200 -0.072 0.000 2.086 218 E HA -0.337 4.013 4.350 0.000 0.000 0.200 218 E C 1.838 178.451 176.600 0.020 0.000 1.012 218 E CA 2.158 58.606 56.400 0.080 0.000 0.812 218 E CB -0.200 29.621 29.700 0.203 0.000 0.743 218 E HN 0.655 nan 8.360 nan 0.000 0.453 219 D N -0.377 120.030 120.400 0.011 0.000 2.097 219 D HA -0.173 4.467 4.640 0.000 0.000 0.195 219 D C 1.865 178.180 176.300 0.024 0.000 0.989 219 D CA 1.460 55.471 54.000 0.018 0.000 0.827 219 D CB -0.146 40.657 40.800 0.006 0.000 0.966 219 D HN 0.198 nan 8.370 nan 0.000 0.456 220 M N 0.474 120.085 119.600 0.017 0.000 2.086 220 M HA -0.129 4.351 4.480 0.000 0.000 0.261 220 M C 1.853 178.219 176.300 0.109 0.000 1.067 220 M CA 1.681 57.014 55.300 0.056 0.000 1.116 220 M CB -0.149 32.487 32.600 0.061 0.000 1.348 220 M HN -0.065 nan 8.290 nan 0.000 0.407 221 E N -0.603 119.675 120.200 0.130 0.000 2.150 221 E HA -0.200 4.150 4.350 0.000 0.000 0.193 221 E C 1.560 178.239 176.600 0.131 0.000 0.985 221 E CA 1.214 57.751 56.400 0.227 0.000 0.814 221 E CB -0.009 29.864 29.700 0.288 0.000 0.752 221 E HN 0.551 nan 8.360 nan 0.000 0.466 222 N N 0.529 119.251 118.700 0.036 0.000 2.188 222 N HA -0.132 4.608 4.740 0.000 0.000 0.184 222 N C 1.500 177.050 175.510 0.067 0.000 1.018 222 N CA 0.924 53.994 53.050 0.034 0.000 0.858 222 N CB -0.082 38.427 38.487 0.037 0.000 0.989 222 N HN 0.070 nan 8.380 nan 0.000 0.426 223 K N 0.356 120.795 120.400 0.065 0.000 2.155 223 K HA 0.139 4.459 4.320 0.000 0.000 0.203 223 K C 1.870 178.508 176.600 0.063 0.000 1.052 223 K CA 0.506 56.827 56.287 0.058 0.000 0.948 223 K CB 0.092 32.620 32.500 0.046 0.000 0.728 223 K HN 0.078 nan 8.250 nan 0.000 0.448 224 I N 0.188 120.808 120.570 0.083 0.000 2.233 224 I HA -0.218 3.953 4.170 0.000 0.000 0.243 224 I C 2.527 178.693 176.117 0.081 0.000 1.093 224 I CA 0.771 62.109 61.300 0.063 0.000 1.380 224 I CB -0.232 37.803 38.000 0.058 0.000 1.067 224 I HN 0.157 nan 8.210 nan 0.000 0.413 225 R N 0.436 121.047 120.500 0.185 0.000 2.133 225 R HA -0.230 4.110 4.340 0.000 0.000 0.247 225 R C 2.426 178.808 176.300 0.137 0.000 1.151 225 R CA 1.992 58.244 56.100 0.253 0.000 0.971 225 R CB -0.243 30.195 30.300 0.231 0.000 0.866 225 R HN 0.271 nan 8.270 nan 0.000 0.447 226 S N -0.764 114.994 115.700 0.096 0.000 2.336 226 S HA -0.123 4.347 4.470 0.000 0.000 0.214 226 S C 1.883 176.518 174.600 0.058 0.000 1.032 226 S CA 2.049 60.293 58.200 0.074 0.000 1.001 226 S CB -0.335 62.901 63.200 0.060 0.000 0.953 226 S HN 0.657 nan 8.310 nan 0.000 0.430 227 T N 1.771 116.348 114.554 0.039 0.000 2.737 227 T HA -0.080 4.270 4.350 0.000 0.000 0.269 227 T C 1.858 176.561 174.700 0.004 0.000 1.040 227 T CA 1.371 63.484 62.100 0.021 0.000 1.142 227 T CB -0.781 68.094 68.868 0.012 0.000 0.861 227 T HN 0.297 nan 8.240 nan 0.000 0.456 228 L N 1.795 122.999 121.223 -0.032 0.000 1.971 228 L HA -0.191 4.149 4.340 0.000 0.000 0.215 228 L C 3.112 179.909 176.870 -0.122 0.000 1.072 228 L CA 2.019 56.778 54.840 -0.135 0.000 0.758 228 L CB -0.802 41.095 42.059 -0.269 0.000 0.889 228 L HN 0.443 nan 8.230 nan 0.000 0.433 229 N N -0.011 118.685 118.700 -0.006 0.000 2.094 229 N HA -0.299 4.441 4.740 0.000 0.000 0.191 229 N C 1.831 177.426 175.510 0.141 0.000 1.023 229 N CA 1.940 55.083 53.050 0.155 0.000 0.857 229 N CB -0.059 38.579 38.487 0.251 0.000 1.013 229 N HN 0.443 nan 8.380 nan 0.000 0.426 230 E N -0.200 120.052 120.200 0.087 0.000 2.107 230 E HA -0.113 4.237 4.350 0.000 0.000 0.191 230 E C 2.000 178.626 176.600 0.044 0.000 0.982 230 E CA 0.523 56.969 56.400 0.077 0.000 0.809 230 E CB 0.156 29.890 29.700 0.056 0.000 0.756 230 E HN 0.338 nan 8.360 nan 0.000 0.459 231 I N 0.273 120.855 120.570 0.021 0.000 2.235 231 I HA -0.205 3.965 4.170 0.000 0.000 0.241 231 I C 2.136 178.223 176.117 -0.051 0.000 1.085 231 I CA 1.151 62.450 61.300 -0.001 0.000 1.378 231 I CB -1.485 36.523 38.000 0.014 0.000 1.076 231 I HN 0.190 nan 8.210 nan 0.000 0.415 232 Y N 0.524 120.609 120.300 -0.358 0.000 2.070 232 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 232 Y C 2.416 178.039 175.900 -0.461 0.000 1.148 232 Y CA 1.873 59.630 58.100 -0.571 0.000 1.125 232 Y CB -0.362 37.445 38.460 -1.090 0.000 0.975 232 Y HN 0.021 nan 8.280 nan 0.000 0.492 233 F N -1.890 118.167 119.950 0.179 0.000 2.746 233 F HA 0.234 4.761 4.527 0.000 0.000 0.297 233 F C 1.898 177.735 175.800 0.063 0.000 1.113 233 F CA 0.421 58.483 58.000 0.103 0.000 1.367 233 F CB -0.874 38.184 39.000 0.097 0.000 1.111 233 F HN -0.051 nan 8.300 nan 0.000 0.590 234 G N 0.052 108.949 108.800 0.163 0.000 2.726 234 G HA2 -0.058 3.902 3.960 0.000 0.000 0.221 234 G HA3 -0.058 3.902 3.960 0.000 0.000 0.221 234 G C 1.538 176.467 174.900 0.049 0.000 1.327 234 G CA 0.195 45.356 45.100 0.101 0.000 0.884 234 G HN 0.062 nan 8.290 nan 0.000 0.581 235 K N 0.549 120.959 120.400 0.017 0.000 1.985 235 K HA -0.099 4.221 4.320 0.000 0.000 0.210 235 K C 2.804 179.390 176.600 -0.025 0.000 1.047 235 K CA 2.362 58.645 56.287 -0.007 0.000 0.932 235 K CB -0.954 31.533 32.500 -0.022 0.000 0.716 235 K HN 0.390 nan 8.250 nan 0.000 0.439 236 T N -1.119 113.400 114.554 -0.060 0.000 2.803 236 T HA -0.183 4.167 4.350 0.000 0.000 0.269 236 T C 1.938 176.619 174.700 -0.031 0.000 1.052 236 T CA 1.611 63.665 62.100 -0.078 0.000 1.136 236 T CB -0.253 68.521 68.868 -0.157 0.000 0.864 236 T HN 0.303 nan 8.240 nan 0.000 0.467 237 K N 0.864 121.267 120.400 0.004 0.000 2.062 237 K HA -0.126 4.194 4.320 0.000 0.000 0.205 237 K C 1.766 178.379 176.600 0.022 0.000 1.051 237 K CA 1.609 57.915 56.287 0.032 0.000 0.941 237 K CB -0.199 32.345 32.500 0.073 0.000 0.719 237 K HN 0.254 nan 8.250 nan 0.000 0.440 238 D N 0.960 121.372 120.400 0.019 0.000 2.144 238 D HA -0.136 4.504 4.640 0.000 0.000 0.199 238 D C 1.870 178.173 176.300 0.005 0.000 0.984 238 D CA 1.023 55.032 54.000 0.015 0.000 0.834 238 D CB -0.144 40.664 40.800 0.014 0.000 0.955 238 D HN 0.262 nan 8.370 nan 0.000 0.465 239 I N 0.376 120.944 120.570 -0.004 0.000 2.118 239 I HA -0.279 3.891 4.170 0.000 0.000 0.241 239 I C 2.400 178.514 176.117 -0.006 0.000 1.070 239 I CA 0.744 62.038 61.300 -0.010 0.000 1.327 239 I CB -0.384 37.603 38.000 -0.022 0.000 1.034 239 I HN -0.094 nan 8.210 nan 0.000 0.405 240 V N 1.246 121.157 119.914 -0.004 0.000 2.231 240 V HA -0.336 3.784 4.120 0.000 0.000 0.248 240 V C 2.132 178.229 176.094 0.006 0.000 1.054 240 V CA 2.275 64.575 62.300 0.001 0.000 1.015 240 V CB -0.914 30.913 31.823 0.008 0.000 0.638 240 V HN 0.478 nan 8.190 nan 0.000 0.444 241 N N 0.733 119.439 118.700 0.010 0.000 2.364 241 N HA -0.099 4.641 4.740 0.000 0.000 0.183 241 N C 1.694 177.209 175.510 0.008 0.000 1.022 241 N CA 1.427 54.484 53.050 0.011 0.000 0.883 241 N CB -0.429 38.067 38.487 0.015 0.000 0.965 241 N HN 0.585 nan 8.380 nan 0.000 0.438 242 G N -0.299 108.504 108.800 0.005 0.000 2.813 242 G HA2 0.038 3.998 3.960 0.000 0.000 0.209 242 G HA3 0.038 3.998 3.960 0.000 0.000 0.209 242 G C 1.503 176.404 174.900 0.002 0.000 1.150 242 G CA -0.056 45.045 45.100 0.003 0.000 0.785 242 G HN 0.214 nan 8.290 nan 0.000 0.535 243 L N -1.368 119.856 121.223 0.002 0.000 2.298 243 L HA 0.364 4.704 4.340 0.000 0.000 0.209 243 L C 1.342 178.214 176.870 0.003 0.000 1.084 243 L CA 0.279 55.120 54.840 0.001 0.000 0.816 243 L CB 0.241 42.300 42.059 -0.000 0.000 0.967 243 L HN 0.048 nan 8.230 nan 0.000 0.460 244 R N -0.631 119.871 120.500 0.004 0.000 2.626 244 R HA 0.375 4.715 4.340 0.000 0.000 0.274 244 R C -1.463 174.841 176.300 0.006 0.000 1.031 244 R CA -0.271 55.832 56.100 0.005 0.000 0.898 244 R CB 2.233 32.536 30.300 0.006 0.000 1.222 244 R HN -0.143 nan 8.270 nan 0.000 0.455 245 S N 3.654 119.358 115.700 0.006 0.000 2.519 245 S HA 0.354 4.824 4.470 0.000 0.000 0.309 245 S C 1.181 175.785 174.600 0.007 0.000 1.100 245 S CA -0.794 57.410 58.200 0.007 0.000 1.059 245 S CB 1.107 64.310 63.200 0.006 0.000 1.008 245 S HN 0.640 nan 8.310 nan 0.000 0.478 246 I N 2.203 122.778 120.570 0.008 0.000 2.163 246 I HA -0.058 4.112 4.170 0.000 0.000 0.240 246 I C 0.434 176.555 176.117 0.007 0.000 1.081 246 I CA 0.805 62.110 61.300 0.008 0.000 1.353 246 I CB -0.123 37.882 38.000 0.008 0.000 1.054 246 I HN 0.554 nan 8.210 nan 0.000 0.407 247 D N 2.148 122.552 120.400 0.007 0.000 2.389 247 D HA 0.238 4.878 4.640 0.000 0.000 0.247 247 D C 0.080 176.383 176.300 0.005 0.000 1.128 247 D CA 0.118 54.122 54.000 0.006 0.000 0.884 247 D CB 0.941 41.744 40.800 0.006 0.000 1.194 247 D HN 0.139 nan 8.370 nan 0.000 0.441 248 A N 3.066 125.889 122.820 0.005 0.000 2.524 248 A HA 0.070 4.390 4.320 0.000 0.000 0.250 248 A C 0.695 178.281 177.584 0.004 0.000 1.078 248 A CA -0.230 51.809 52.037 0.004 0.000 0.761 248 A CB -0.328 18.674 19.000 0.004 0.000 1.012 248 A HN 0.599 nan 8.150 nan 0.000 0.500 249 I N 5.502 126.075 120.570 0.004 0.000 2.792 249 I HA -0.021 4.149 4.170 0.000 0.000 0.284 249 I C -0.626 175.493 176.117 0.003 0.000 1.166 249 I CA -0.722 60.581 61.300 0.004 0.000 1.375 249 I CB 0.589 38.592 38.000 0.004 0.000 1.421 249 I HN 0.646 nan 8.210 nan 0.000 0.544 250 P HA -0.105 nan 4.420 nan 0.000 0.218 250 P C -0.499 176.803 177.300 0.003 0.000 1.148 250 P CA 1.229 64.331 63.100 0.003 0.000 0.822 250 P CB -0.160 31.543 31.700 0.003 0.000 0.784 251 D N -3.503 116.899 120.400 0.003 0.000 2.722 251 D HA 0.374 5.014 4.640 0.000 0.000 0.231 251 D C -0.971 175.330 176.300 0.002 0.000 1.218 251 D CA -0.742 53.260 54.000 0.003 0.000 0.753 251 D CB 0.234 41.036 40.800 0.002 0.000 1.471 251 D HN -0.263 nan 8.370 nan 0.000 0.455 252 N N 0.000 118.701 118.700 0.002 0.000 1.763 252 N HA 0.000 4.740 4.740 0.000 0.000 0.220 252 N CA 0.000 53.051 53.050 0.002 0.000 0.885 252 N CB 0.000 38.488 38.487 0.002 0.000 1.341 252 N HN 0.000 nan 8.380 nan 0.000 0.667